File SKIP_SPECIES.TXT lists species and minerals omitted from the
calculations due to given T, P, option switches, or suppression
in CHIMRUN, or are suppressed in the SOLTHERM database.
It also lists minerals for which density is not specified
in SOLTHERM.
This is an extended P(to 5 kB), T(to 600 C) run (CON_FLAG = 1).
methanol,aq is suppressed in SOLTHERM data file.
methanol,aq is suppressed in SOLTHERM data file.
CuCl4-3 is suppressed in SOLTHERM data file.
H2BO3- is suppressed in SOLTHERM data file.
UO2CO3,aq is suppressed in SOLTHERM data file.
UO2SO4,aq is suppressed in SOLTHERM data file.
UO2Cl2,aq is suppressed in SOLTHERM data file.
UO2F2,aq is suppressed in SOLTHERM data file.
PO4-3 is suppressed in SOLTHERM data file.
H2PO4- is suppressed in SOLTHERM data file.
H3PO4 is suppressed in SOLTHERM data file.
amesite is suppressed in SOLTHERM data file.
antigorite is suppressed in SOLTHERM data file.
goethite is suppressed in THIS RUN.
goethite is suppressed in THIS RUN.
sapphirine-Fe(221) is suppressed in SOLTHERM data file.
sapphirine(221) is suppressed in SOLTHERM data file.
talc-prl is suppressed in SOLTHERM data file.
PrO1.833(s) is suppressed in SOLTHERM data file.
niter-NH4 is suppressed in SOLTHERM data file.
FMQ_HS-1 is suppressed in THIS RUN.
kf-ab-equil is suppressed in THIS RUN.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Species No. Charge Tot.moles Trial molality Gamma Mixing solution
H+ 1 1. -0.12519E-01 0.43157E-10 0.9573 0.00000000E+00
H2O 2 0. 0.55507E+02 0.10000E+01 1.0000 0.00000000E+00
Cl- 3 -1. 0.13843E-03 0.13843E-03 0.9570 0.00000000E+00
SO4-- 4 -2. 0.35974E-04 0.63210E-12 0.8854 0.00000000E+00
HCO3- 5 -1. 0.13070E-04 0.91341E-06 0.9570 0.00000000E+00
HS- 6 -1. -0.65812E-05 0.56465E-05 0.9570 0.00000000E+00
H4SiO4 7 0. 0.36462E-02 0.10370E-08 1.0000 0.00000000E+00
Ca++ 8 2. 0.67859E-04 0.67512E-04 0.8852 0.00000000E+00
Mg++ 9 2. 0.56806E-02 0.52758E-04 0.8852 0.00000000E+00
Fe++ 10 2. 0.53838E-03 0.19021E-09 0.8852 0.00000000E+00
Na+ 11 1. 0.16200E-03 0.16199E-03 0.9570 0.00000000E+00
Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1384E-07
The following parameters were given:
ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000
SLIM = 0.100000E+03 TEMP = 25.0000 SINC = 0.1000E+01
TEMPC = 0.0000 TOTMIX = 0.499000E+00 ENTH = 0.0000
SENTH = 0.0000 DENTH = 0.0000 TOTWAT = 90.0000
SOLMIN = 0.0000E+00 RM = 0.0000 AQGRM = 999.9993
SUPRNT = 0.1000E-19 VBOX-1 = 1.1996 RHOFRS = 0.0000
RHOROC = 2.5000
The following options were selected:
CONFLG = 1 C = 3 IFRAC = 0 IPUNCH = 2
NLOOP = 400 ISTEP = 2 LIMSOL = 1 LOOC = 0
IENTH = 0 ITREF = 0 IDEAL = 0 IPSAT = 1
INCREM = 0 INCP = 0 MINSOL = 1 NEUT = 0
AWAT = 0 CHGF = 0
Of the derived species, only those with molality > 0.10E-19 will appear in the output
Species No. Charge Log K(diss) Species No. Charge Log K(diss)
HSiO3- 12 -1. 9.8406 MgCO3,aq 46 0. 7.3467
Ca(HSiO3)+ 13 1. 8.8315 Mg(HCO3)+ 47 1. -1.0348
Mg(HSiO3)+ 14 1. 8.5815 MgCl+ 48 1. 0.1360
NaHSiO3,aq 15 0. 8.0107 MgOH+ 49 1. 11.6832
CH4,aq 16 0. 5.8909 NaCl,aq 50 0. 0.7782
C2H6,aq 17 0. 12.4445 NaOH,aq 51 0. 14.2026
C3H8,aq 18 0. 17.2892 O2,aq 52 0. 69.1637
C4H10,aq 19 0. 22.1901 OH- 53 -1. 13.9915
ethanol,aq 20 0. 16.7287 HO2- 54 -1. 62.8867
CO,aq 21 0. 7.1255 H2O2,aq 55 0. 51.2074
CO2,aq 22 0. -6.3405 H2S,aq 56 0. -6.9857
CO3-2 23 -2. 10.3243 S2-2 57 -2. 1.3120
CaCO3,aq 24 0. 6.9985 S3-2 58 -2. -10.2318
Ca(HCO3)+ 25 1. -1.0458 S3- 59 -1. -17.6945
CaCl+ 26 1. 0.2932 S4-2 60 -2. -21.5557
CaCl2,aq 27 0. 0.6463 S5-2 61 -2. -32.6595
CaOH+ 28 1. 12.8342 SO2,aq 62 0. 2.9858
CaSO4,aq 29 0. -2.1096 SO3-2 63 -2. 12.0425
HCl,aq 30 0. 0.7075 HSO3- 64 -1. 4.8423
HClO,aq 31 0. 42.1324 HSO4- 65 -1. -1.9757
ClO- 32 -1. 49.6787 HSO5- 66 -1. 51.8719
HClO2,aq 33 0. 90.2925 S2O3-2 67 -2. -4.7756
Fe+3 34 3. 8.7988 HS2O3- 68 -1. -6.4609
FeCl+ 35 1. 0.1612 H2S2O3,aq 69 0. -7.0455
FeCl2,aq 36 0. 8.1741 S2O4-2 70 -2. 14.7211
FeCl+2 37 2. 7.3189 HS2O4- 71 -1. 12.2305
FeO,aq 38 0. 20.4036 H2S2O4,aq 72 0. 11.8659
FeOH+ 39 1. 9.3129 S2O5-2 73 -2. 14.5003
HFeO2- 40 -1. 29.2025 S2O6-2 74 -2. 16.8455
FeO+ 41 1. 14.4453 S2O8-2 75 -2. 57.0903
FeOH+2 42 2. 11.0029 S3O6-2 76 -2. 7.7927
FeO2- 43 -1. 30.4198 S4O6-2 77 -2. -17.1639
HFeO2,aq 44 0. 20.8182 S5O6-2 78 -2. -13.2443
H2,aq 45 0. 11.5282 79 0. 13.0692
For mixed gases (JSOLS=6), log K(hydrol) = log (K*P)
Log K Trial Log K Trial
Mineral No. hydrol Moles Mineral No. hydrol Moles
H2O,gas 1 2.509 0.0000E+00 minnesotaite 57 15.829 0.0000E+00
CO2,gas 2 -6.813 0.0000E+00 minnesotaite-Mg 58 28.600 0.0000E+00
CH4,gas 3 3.968 0.0000E+00 magnesioferrite 59 36.362 0.0000E+00
H2,gas 4 9.418 0.0000E+00 majorite 60 71.163 0.0000E+00
H2S,gas 5 -6.904 0.0000E+00 merwinite 61 72.488 0.0000E+00
S2,gas 6 -6.236 0.0000E+00 monticellite 62 31.996 0.0000E+00
CO,gas 7 5.113 0.0000E+00 periclase 63 21.386 0.0000E+00
SO3,gas 8 24.876 0.0000E+00 periclase-Fe 64 15.770 0.0000E+00
O2,gas 9 66.258 0.0000E+00 perovskite-Ca 65 30.024 0.0000E+00
SO2,gas 10 4.150 0.0000E+00 perovskite-Fe 66 27.550 0.0000E+00
HCl,gas 11 7.303 0.0000E+00 perovskite-Mg 67 30.041 0.0000E+00
fCO2,1bar20C 12 -7.788 0.0000E+00 phase_A 68 106.851 0.0000E+00
acmite 13 10.050 0.0000E+00 pyrite 69 -24.651 0.1187E-04
akermanite 14 47.757 0.0000E+00 pyrrhotite 70 -3.744 0.0000E+00
akimotoite 15 21.832 0.0000E+00 pyrrhotiteFe0.875 71 -6.066 0.0000E+00
akimotoite-Fe 16 17.450 0.0000E+00 quartz 72 -3.749 0.0000E+00
andradite 17 51.869 0.0000E+00 rankinite 73 52.032 0.0000E+00
anhydrite 18 -4.257 0.0000E+00 riebeckite 74 29.227 0.0000E+00
ankerite 19 -0.278 0.0000E+00 ringwoodite-Fe 75 21.530 0.0000E+00
anthophyllite 20 72.475 0.0000E+00 ringwoodite-Mg 76 36.819 0.0000E+00
anthophyllite-Fe 21 43.965 0.0000E+00 siderite 77 -1.758 0.0000E+00
aragonite 22 2.029 0.0000E+00 spurrite 78 76.575 0.0000E+00
brucite 23 16.437 0.1561E-03 stishovite 79 3.175 0.0000E+00
calcite 24 1.869 0.0000E+00 sulfur 80 -10.517 0.0000E+00
chrysotile 25 32.292 0.0000E+00 talc 81 23.394 0.0000E+00
chondrodite 26 76.239 0.0000E+00 talc-Fe 82 19.624 0.0000E+00
chlorite-Al-free 27 63.746 0.0000E+00 tilleyite 83 54.507 0.0000E+00
clinohumite 28 131.757 0.0000E+00 titanite-CaSi 84 19.390 0.0000E+00
coesite 29 -3.002 0.0000E+00 tridymite 85 -3.255 0.0000E+00
corundum-MgSi 30 24.711 0.0000E+00 tremolite 86 65.626 0.0000E+00
cristobalite 31 -3.111 0.0000E+00 ferroactinolite 87 53.929 0.0000E+00
cummingtonite 32 72.799 0.0000E+00 troilite-low 88 -4.005 0.0000E+00
deerite 33 138.736 0.0000E+00 wadsleyite-Fe 89 21.893 0.0000E+00
diamond 34 -4.478 0.0000E+00 wadsleyite-Mg 90 34.716 0.0000E+00
diopside 35 21.680 0.0000E+00 walstromite 91 14.758 0.0000E+00
hedenbergite 36 19.241 0.0000E+00 wollastonite 92 13.432 0.0000E+00
dolomite,ordered 37 3.047 0.0000E+00 pseudo-wollastonite 93 14.173 0.0000E+00
enstatite 38 23.936 0.0000E+00 akaganeite 94 10.870 0.0000E+00
clinoenstatite-HiP 39 25.290 0.0000E+00 calcium 95 105.272 0.0000E+00
clinoenstatite 40 23.806 0.0000E+00 chalcedony 96 -3.515 0.0000E+00
protoenstatite 41 24.693 0.0000E+00 sepiolite 97 31.532 0.0000E+00
fayalite 42 19.911 0.0000E+00 alite 98 73.679 0.0000E+00
ferrosilite 43 16.247 0.0000E+00 belite 99 38.835 0.0000E+00
forsterite 44 28.686 0.0000E+00 gypsum 100 -4.581 0.0000E+00
graphite 45 -4.987 0.0000E+00 jennite 101 29.456 0.0000E+00
greenalite 46 22.571 0.0000E+00 portlandite 102 22.804 0.0000E+00
grunerite 47 46.486 0.0000E+00 tobermorite 103 11.338 0.0000E+00
halite 48 1.573 0.0000E+00 artinite 104 19.661 0.0000E+00
hematite 49 18.001 0.0000E+00 dolomite,disordered 105 4.067 0.0000E+00
iron 50 24.455 0.0000E+00 ferrous-oxide 106 13.534 0.0000E+00
julgoldite 51 94.252 0.0000E+00 huntite 107 10.318 0.0000E+00
larnite-bredigite 52 39.143 0.0000E+00 hydromagnesite 108 30.872 0.0000E+00
lime 53 32.843 0.0000E+00 nesquehonite 109 4.998 0.0000E+00
lizardite 54 31.343 0.1823E-02 silica-amorphous 110 -2.462 0.0000E+00
magnesite 55 2.401 0.0000E+00 sodium-oxide 111 67.428 0.0000E+00
magnetite 56 28.640 0.1755E-03 112 0.000 0.0000E+00
Initial composition of reactant (wt%):
SiO2 43.90 CaO 0.6000
Fe2O3 1.340 Na2O 0.9200E-02
FeO 6.490 FeS 0.6850E-01
MgO 45.90 NaCl 0.5300E-02
Sum of wt% of reactants: 98.3130
Reactant consumed: 0.4990000 g log = -0.3019
Original solution: 999.9993000 g
Original solution / Rock added: 2004.01 (Water/Rock Ratio), log = 3.3019
The following minerals and/or gases with identical index are in solid solution:
H2O,gas 6
CO2,gas 6
CH4,gas 6
H2,gas 6
H2S,gas 6
S2,gas 6
CO,gas 6
SO3,gas 6
SO2,gas 6
HCl,gas 6
andradite 8
diopside 5
hedenbergite 5
iron 9
magnetite 14
talc 7
talc-Fe 7
tremolite 2
ferroactinolite 2
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4990000
Water: Moles liquid = 0.5550E+02 kg liquid = 0.9999E+00
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .3895628E-03 Osmotic coef. = 0.9875
True ionic strength = .5266150E-03
Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1384E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.43157E-10 -10.3649 0.41312E-10 -10.3839 0.95725E+00 -0.0190
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13843E-03 -3.8588 0.13247E-03 -3.8779 0.95701E+00 -0.0191
4 SO4-- 0.63210E-12 -12.1992 0.55968E-12 -12.2521 0.88542E+00 -0.0529
5 HCO3- 0.91341E-06 -6.0393 0.87416E-06 -6.0584 0.95703E+00 -0.0191
6 HS- 0.56465E-05 -5.2482 0.54037E-05 -5.2673 0.95701E+00 -0.0191
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.67512E-04 -4.1706 0.59764E-04 -4.2236 0.88524E+00 -0.0529
9 Mg++ 0.52758E-04 -4.2777 0.46699E-04 -4.3307 0.88515E+00 -0.0530
10 Fe++ 0.19021E-09 -9.7208 0.16837E-09 -9.7737 0.88517E+00 -0.0530
11 Na+ 0.16199E-03 -3.7905 0.15503E-03 -3.8096 0.95700E+00 -0.0191
12 HSiO3- 0.37865E-08 -8.4218 0.36237E-08 -8.4409 0.95701E+00 -0.0191
13 Ca(HSiO3)+ 0.23106E-11 -11.6363 0.22114E-11 -11.6553 0.95704E+00 -0.0191
14 Mg(HSiO3)+ 0.32107E-11 -11.4934 0.30727E-11 -11.5125 0.95704E+00 -0.0191
15 NaHSiO3,aq 0.37967E-10 -10.4206 0.37967E-10 -10.4206 0.10000E+01 0.0000
16 CH4,aq 0.10853E-04 -4.9645 0.10852E-04 -4.9645 0.99991E+00 0.0000
17 C2H6,aq 0.11642E-14 -14.9340 0.11641E-14 -14.9340 0.99991E+00 0.0000
21 CO,aq 0.59475E-19 -19.2257 0.59475E-19 -19.2257 0.10000E+01 0.0000
22 CO2,aq 0.79111E-10 -10.1018 0.79104E-10 -10.1018 0.99991E+00 0.0000
23 CO3-2 0.11326E-05 -5.9459 0.10028E-05 -5.9988 0.88537E+00 -0.0529
24 CaCO3,aq 0.12690E-06 -6.8965 0.12690E-06 -6.8965 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.60663E-09 -9.2171 0.58057E-09 -9.2361 0.95704E+00 -0.0191
26 CaCl+ 0.42117E-08 -8.3755 0.40308E-08 -8.3946 0.95704E+00 -0.0191
27 CaCl2,aq 0.23680E-12 -12.6256 0.23680E-12 -12.6256 0.10000E+01 0.0000
28 CaOH+ 0.22144E-06 -6.6547 0.21192E-06 -6.6738 0.95704E+00 -0.0191
29 CaSO4,aq 0.43051E-14 -14.3660 0.43051E-14 -14.3660 0.10000E+01 0.0000
30 HCl,aq 0.10734E-14 -14.9692 0.10734E-14 -14.9692 0.10000E+01 0.0000
35 FeCl+ 0.16080E-13 -13.7937 0.15389E-13 -13.8128 0.95704E+00 -0.0191
38 FeO,aq 0.38946E-09 -9.4095 0.38946E-09 -9.4095 0.10000E+01 0.0000
39 FeOH+ 0.20720E-08 -8.6836 0.19830E-08 -8.7027 0.95704E+00 -0.0191
40 HFeO2- 0.15652E-07 -7.8054 0.14979E-07 -7.8245 0.95701E+00 -0.0191
41 FeO+ 0.10301E-15 -15.9871 0.98587E-16 -16.0062 0.95704E+00 -0.0191
43 FeO2- 0.64009E-11 -11.1938 0.61257E-11 -11.2128 0.95701E+00 -0.0191
44 HFeO2,aq 0.10111E-11 -11.9952 0.10111E-11 -11.9952 0.10000E+01 0.0000
45 H2,aq 0.65167E-07 -7.1860 0.65161E-07 -7.1860 0.99991E+00 0.0000
46 MgCO3,aq 0.44474E-07 -7.3519 0.44474E-07 -7.3519 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.46215E-09 -9.3352 0.44230E-09 -9.3543 0.95704E+00 -0.0191
48 MgCl+ 0.47265E-08 -8.3255 0.45235E-08 -8.3445 0.95704E+00 -0.0191
49 MgOH+ 0.24497E-05 -5.6109 0.23445E-05 -5.6300 0.95704E+00 -0.0191
50 NaCl,aq 0.34226E-08 -8.4656 0.34226E-08 -8.4656 0.10000E+01 0.0000
51 NaOH,aq 0.23533E-07 -7.6283 0.23533E-07 -7.6283 0.10000E+01 0.0000
53 OH- 0.25794E-03 -3.5885 0.24685E-03 -3.6076 0.95699E+00 -0.0191
56 H2S,aq 0.21602E-08 -8.6655 0.21600E-08 -8.6656 0.99991E+00 0.0000
57 S2-2 0.73129E-16 -16.1359 0.64746E-16 -16.1888 0.88537E+00 -0.0529
63 SO3-2 0.12600E-19 -19.8996 0.11160E-19 -19.9523 0.88571E+00 -0.0527
Charge balance for all species = -.3720E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4315714E-10 -.2620091E-03 -.2640854E+00 0.0000
2 H2O 0.1000000E+01 0.5550852E+02 0.9999873E+06 0.0000
3 Cl- 0.1384258E-03 0.1384382E-03 0.4907974E+01 6.5061
4 SO4-- 0.6321032E-12 -.1086884E-04 -.1044062E+01 8.5158
5 HCO3- 0.9134089E-06 0.1307108E-04 0.7975486E+00 4.3255
6 HS- 0.5646466E-05 0.1651747E-04 0.5462573E+00 5.1166
7 H4SiO4 0.1037028E-08 0.4866969E-08 0.4677835E-03 -8.9842
8 Ca++ 0.6751154E-04 0.6786470E-04 0.2719840E+01 16.5443
9 Mg++ 0.5275753E-04 0.5525690E-04 0.1343385E+01 16.4371
10 Fe++ 0.1902074E-09 0.1831136E-07 0.1022619E-02 10.9941
11 Na+ 0.1619914E-03 0.1620184E-03 0.3724712E+01 6.5743
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1251877E-01 -.2619874E-03 -.1225678E-01 0.0000000E+00
2 H2O 0.5550657E+02 0.5550392E+02 0.2649893E-02 0.0000000E+00
3 Cl- 0.1384267E-03 0.1384267E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.3597388E-04 -.1086794E-04 0.4684182E-04 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.6581168E-05 0.1651610E-04 -.2309727E-04 0.0000000E+00
7 H4SiO4 0.3646155E-02 0.4866566E-08 0.3646150E-02 0.0000000E+00
8 Ca++ 0.6785908E-04 0.6785908E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.5680580E-02 0.5525233E-04 0.5625328E-02 0.0000000E+00
10 Fe++ 0.5383756E-03 0.1830984E-07 0.5383573E-03 0.0000000E+00
11 Na+ 0.1620049E-03 0.1620049E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1518E-17 Mass of aqueous solution: 0.999933E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1561E-03 -3.807 0.9105E-02 -2.041 1.637 0.3845E-02
lizardite 0.1823E-02 -2.739 0.5052 -0.297 90.80 0.1941
magnetite 0.1755E-03 -3.756 0.4063E-01 -1.391 7.302 0.7813E-02
pyrite 0.1187E-04 -4.925 0.1424E-02 -2.846 0.2560 0.2842E-03
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
pyrite 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 0.556346 g Volume = 0.206022 cm3
Porosity: 82.8258% V(tot) - V(min): 0.99358E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 0.4990000 g log = -0.3019
Original solution: 999.9993000 g
Original solution / Rock added: 2004.01 (Water/Rock Ratio), log = 3.3019
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0402 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.7721E+00 0.9989 0.3099E-01 0.3103E-01
CO2,gas 0.5840E-07 1.0003 0.2348E-08 0.2347E-08
CH4,gas 0.2258E+00 1.0006 0.9080E-02 0.9075E-02
H2,gas 0.2087E-02 1.0000 0.8389E-04 0.8389E-04
H2S,gas 0.4458E-06 0.9997 0.1791E-07 0.1792E-07
S2,gas 0.4417E-31 1.0000 0.1775E-32 0.1775E-32
CO,gas 0.1524E-14 1.0000 0.6123E-16 0.6123E-16
SO3,gas 0.3162E-55 1.0000 0.1271E-56 0.1271E-56
O2,gas 0.5147E-07 1.0000 0.2069E-08 0.2069E-08
SO2,gas 0.3700E-30 1.0000 0.1487E-31 0.1487E-31
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.24235E-10
69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -16.44 -9.63 -3.210 0.13137E+05 -8.629
3 CH4,gas 3.97 0.93 -3.04 -0.760 0.41500E+04 -2.042
4 H2,gas 9.42 4.34 -5.08 -2.901 0.69255E+04 -4.076
5 H2S,gas -6.90 -15.65 -8.75 -4.373 0.11933E+05 -7.747
6 S2,gas -6.24 -39.99 -33.75 -5.192 0.46046E+05 -32.751
7 CO,gas 5.11 -12.10 -17.21 -5.296 0.23483E+05 -16.213
8 SO3,gas 24.88 -33.02 -57.90 -14.474 0.78986E+05 -56.896
9 O2,gas 66.26 -8.68 -74.94 -49.962 0.10224E+06 -73.942
10 SO2,gas 4.15 -28.68 -32.83 -8.754 0.44786E+05 -31.828
11 HCl,gas 7.30 -14.26 -21.56 -10.782 0.29420E+05 -21.564
22 aragonite 2.03 0.10 -1.93 -0.642 0.26286E+04
24 calcite 1.87 0.10 -1.77 -0.589 0.24113E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
34 diamond -4.48 -7.76 -3.28 -0.937 0.44746E+04
37 dolomite,ordered 3.05 0.10 -2.95 -0.492 0.40252E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
45 graphite -4.99 -7.76 -2.77 -0.792 0.37805E+04
49 hematite 18.00 17.65 -0.35 -0.043 0.48406E+03
55 magnesite 2.40 -0.01 -2.41 -0.802 0.32821E+04
59 magnesioferrite 36.36 34.08 -2.28 -0.186 0.31092E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 10.99 -4.78 -1.194 0.65161E+04
70 pyrrhotite -3.74 -4.66 -0.91 -0.304 0.12462E+04
71 pyrrhotiteFe0.875 -6.07 -6.57 -0.50 -0.185 0.68775E+03
77 siderite -1.76 -5.45 -3.69 -1.230 0.50352E+04
88 troilite-low -4.00 -4.66 -0.65 -0.217 0.89009E+03
94 akaganeite 10.87 8.82 -2.05 -0.443 0.27931E+04
104 artinite 19.66 16.43 -3.23 -0.294 0.44047E+04
105 dolomite,disordered 4.07 0.10 -3.97 -0.662 0.54164E+04
106 ferrous-oxide 13.53 10.99 -2.54 -0.635 0.34656E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 0.4990000 g
New total amount of reactant added: 1.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3719E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 27 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000
Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00
Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000
Stoichiometric ionic strength = .5276330E-03 Osmotic coef. = 1.0246
True ionic strength = .7899491E-03
Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.33920E-10 -10.4695 0.32291E-10 -10.4909 0.95197E+00 -0.0214
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13935E-03 -3.8559 0.13261E-03 -3.8774 0.95161E+00 -0.0215
4 SO4-- 0.97106E-25 -25.0128 0.84079E-25 -25.0753 0.86585E+00 -0.0626
5 HCO3- 0.84820E-20 -20.0715 0.80719E-20 -20.0930 0.95165E+00 -0.0215
6 HS- 0.11128E-03 -3.9536 0.10590E-03 -3.9751 0.95161E+00 -0.0215
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.17416E-03 -3.7591 0.15075E-03 -3.8217 0.86559E+00 -0.0627
9 Mg++ 0.32966E-04 -4.4819 0.28531E-04 -4.5447 0.86547E+00 -0.0628
10 Fe++ 0.18206E-08 -8.7398 0.15757E-08 -8.8025 0.86550E+00 -0.0627
11 Na+ 0.16588E-03 -3.7802 0.15785E-03 -3.8017 0.95160E+00 -0.0215
12 HSiO3- 0.48717E-08 -8.3123 0.46360E-08 -8.3339 0.95161E+00 -0.0215
13 Ca(HSiO3)+ 0.74989E-11 -11.1250 0.71363E-11 -11.1465 0.95166E+00 -0.0215
14 Mg(HSiO3)+ 0.25238E-11 -11.5980 0.24017E-11 -11.6195 0.95166E+00 -0.0215
15 NaHSiO3,aq 0.49460E-10 -10.3057 0.49460E-10 -10.3057 0.10000E+01 0.0000
16 CH4,aq 0.13073E-04 -4.8836 0.13071E-04 -4.8837 0.99988E+00 -0.0001
17 C2H6,aq 0.47000E-18 -18.3279 0.46994E-18 -18.3280 0.99988E+00 -0.0001
23 CO3-2 0.13683E-19 -19.8638 0.11846E-19 -19.9264 0.86578E+00 -0.0626
26 CaCl+ 0.10695E-07 -7.9708 0.10178E-07 -7.9924 0.95166E+00 -0.0215
27 CaCl2,aq 0.59849E-12 -12.2229 0.59849E-12 -12.2229 0.10000E+01 0.0000
28 CaOH+ 0.71865E-06 -6.1435 0.68391E-06 -6.1650 0.95166E+00 -0.0215
30 HCl,aq 0.83982E-15 -15.0758 0.83982E-15 -15.0758 0.10000E+01 0.0000
35 FeCl+ 0.15148E-12 -12.8196 0.14416E-12 -12.8412 0.95166E+00 -0.0215
38 FeO,aq 0.59658E-08 -8.2243 0.59658E-08 -8.2243 0.10000E+01 0.0000
39 FeOH+ 0.24949E-07 -7.6030 0.23743E-07 -7.6245 0.95166E+00 -0.0215
40 HFeO2- 0.30848E-06 -6.5108 0.29356E-06 -6.5323 0.95161E+00 -0.0215
41 FeO+ 0.20689E-16 -16.6843 0.19689E-16 -16.7058 0.95166E+00 -0.0215
43 FeO2- 0.21042E-11 -11.6769 0.20024E-11 -11.6985 0.95161E+00 -0.0215
44 HFeO2,aq 0.25834E-12 -12.5878 0.25834E-12 -12.5878 0.10000E+01 0.0000
45 H2,aq 0.23423E-03 -3.6304 0.23421E-03 -3.6304 0.99988E+00 -0.0001
48 MgCl+ 0.29069E-08 -8.5366 0.27664E-08 -8.5581 0.95166E+00 -0.0215
49 MgOH+ 0.19256E-05 -5.7154 0.18325E-05 -5.7370 0.95166E+00 -0.0215
50 NaCl,aq 0.34885E-08 -8.4574 0.34885E-08 -8.4574 0.10000E+01 0.0000
51 NaOH,aq 0.30658E-07 -7.5135 0.30658E-07 -7.5135 0.10000E+01 0.0000
53 OH- 0.33188E-03 -3.4790 0.31581E-03 -3.5006 0.95158E+00 -0.0216
56 H2S,aq 0.33090E-07 -7.4803 0.33086E-07 -7.4804 0.99988E+00 -0.0001
57 S2-2 0.79909E-17 -17.0974 0.69184E-17 -17.1600 0.86578E+00 -0.0626
Charge balance for all species = -.3722E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3392007E-10 -.3940444E-03 -.3971633E+00 0.0000
2 H2O 0.1000000E+01 0.5550883E+02 0.9999838E+06 0.0000
3 Cl- 0.1393484E-03 0.1393655E-03 0.4940803E+01 6.6135
4 SO4-- 0.9710645E-25 -.7163149E-04 -.6880867E+01 -4.0935
5 HCO3- 0.8482010E-20 0.1307299E-04 0.7976575E+00 -9.6021
6 HS- 0.1112832E-03 0.1829478E-03 0.6050301E+01 6.5158
7 H4SiO4 0.1037017E-08 0.5968210E-08 0.5736228E-03 -8.9842
8 Ca++ 0.1741597E-03 0.1748890E-03 0.7009031E+01 17.1601
9 Mg++ 0.3296582E-04 0.3489433E-04 0.8483303E+00 16.4371
10 Fe++ 0.1820555E-08 0.3412198E-06 0.1905563E-01 12.1793
11 Na+ 0.1658842E-03 0.1659184E-03 0.3814338E+01 6.6892
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3763262E-01 -.3939544E-03 -.3723867E-01 0.0000000E+00
2 H2O 0.5550452E+02 0.5549615E+02 0.8367611E-02 0.0000000E+00
3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5695465E-04 -.7161512E-04 0.1285698E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1976988E-04 0.1829060E-03 -.2026759E-03 0.0000000E+00
7 H4SiO4 0.1095308E-01 0.5966847E-08 0.1095307E-01 0.0000000E+00
8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1706451E-01 0.3488636E-04 0.1702962E-01 0.0000000E+00
10 Fe++ 0.1617285E-02 0.3411418E-06 0.1616943E-02 0.0000000E+00
11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999796E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.6000E-03 -3.222 0.3500E-01 -1.456 2.089 0.1478E-01
lizardite 0.5477E-02 -2.261 1.518 0.181 90.56 0.5830
magnetite 0.5513E-03 -3.259 0.1276 -0.894 7.616 0.2454E-01
pyrite -.3705E-04 1.000 -.4446E-02 1.000 -.2653 -.8870E-03
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
pyrite 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 1.675779 g Volume = 0.621454 cm3
Porosity: 61.1494% V(tot) - V(min): 0.97815E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 1.4990000 g log = 0.1758
Original solution: 999.9993000 g
Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.3436 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9105E-01 0.9907 0.3099E-01 0.3129E-01
CO2,gas 0.4920E-22 1.0021 0.1694E-22 0.1691E-22
CH4,gas 0.3169E-01 1.0044 0.1094E-01 0.1089E-01
H2,gas 0.8773E+00 1.0002 0.3015E+00 0.3015E+00
H2S,gas 0.8003E-06 0.9976 0.2743E-06 0.2750E-06
S2,gas 0.9382E-37 1.0000 0.3224E-37 0.3224E-37
CO,gas 0.4623E-26 1.0000 0.1588E-26 0.1588E-26
SO3,gas 0.3395E-69 1.0000 0.1167E-69 0.1167E-69
O2,gas 0.4660E-15 1.0000 0.1601E-15 0.1601E-15
SO2,gas 0.1427E-40 1.0000 0.4905E-41 0.4905E-41
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -30.58 -23.77 -7.924 0.32430E+05 -22.771
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961
4 H2,gas 9.42 7.90 -1.52 -0.869 0.20746E+04 -0.521
5 H2S,gas -6.90 -14.47 -7.56 -3.781 0.10316E+05 -6.562
6 S2,gas -6.24 -44.73 -38.49 -5.922 0.52514E+05 -37.492
7 CO,gas 5.11 -22.69 -27.80 -8.554 0.37926E+05 -26.799
8 SO3,gas 24.88 -46.06 -70.93 -17.733 0.96773E+05 -69.933
9 O2,gas 66.26 -15.80 -82.05 -54.702 0.11194E+06 -81.054
10 SO2,gas 4.15 -38.16 -42.31 -11.282 0.57722E+05 -41.309
11 HCl,gas 7.30 -14.37 -21.67 -10.836 0.29565E+05 -21.671
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
42 fayalite 19.91 15.37 -4.54 -0.648 0.61890E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 18.57 -4.00 -0.333 0.54593E+04
49 hematite 18.00 16.46 -1.54 -0.187 0.21010E+04
50 iron 24.46 20.08 -4.38 -0.922 0.59730E+04
59 magnesioferrite 36.36 32.90 -3.46 -0.283 0.47261E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.18 -3.59 -0.898 0.48992E+04
69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00
70 pyrrhotite -3.74 -2.29 1.46 0.486 -0.19877E+04
71 pyrrhotiteFe0.875 -6.07 -4.79 1.28 0.470 -0.17425E+04
88 troilite-low -4.00 -2.29 1.72 0.573 -0.23438E+04
94 akaganeite 10.87 8.23 -2.64 -0.571 0.36016E+04
106 ferrous-oxide 13.53 12.18 -1.36 -0.339 0.18486E+04
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 10 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000
Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00
Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000
Stoichiometric ionic strength = .4630981E-03 Osmotic coef. = 1.0567
True ionic strength = .7627486E-03
Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.29004E-10 -10.5375 0.27625E-10 -10.5587 0.95247E+00 -0.0211
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13935E-03 -3.8559 0.13268E-03 -3.8772 0.95212E+00 -0.0213
4 SO4-- 0.25361E-25 -25.5958 0.22005E-25 -25.6575 0.86767E+00 -0.0616
5 HCO3- 0.66367E-20 -20.1780 0.63191E-20 -20.1993 0.95215E+00 -0.0213
6 HS- 0.37184E-04 -4.4296 0.35403E-04 -4.4510 0.95212E+00 -0.0213
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.17404E-03 -3.7594 0.15096E-03 -3.8211 0.86742E+00 -0.0618
9 Mg++ 0.24077E-04 -4.6184 0.20882E-04 -4.6802 0.86730E+00 -0.0618
10 Fe++ 0.13748E-08 -8.8618 0.11924E-08 -8.9236 0.86733E+00 -0.0618
11 Na+ 0.16588E-03 -3.7802 0.15793E-03 -3.8015 0.95210E+00 -0.0213
12 HSiO3- 0.56915E-08 -8.2448 0.54189E-08 -8.2661 0.95212E+00 -0.0213
13 Ca(HSiO3)+ 0.87731E-11 -11.0568 0.83534E-11 -11.0781 0.95216E+00 -0.0213
14 Mg(HSiO3)+ 0.21580E-11 -11.6660 0.20547E-11 -11.6872 0.95216E+00 -0.0213
15 NaHSiO3,aq 0.57842E-10 -10.2378 0.57842E-10 -10.2378 0.10000E+01 0.0000
16 CH4,aq 0.13073E-04 -4.8836 0.13072E-04 -4.8837 0.99989E+00 0.0000
17 C2H6,aq 0.42519E-18 -18.3714 0.42514E-18 -18.3715 0.99989E+00 0.0000
23 CO3-2 0.12495E-19 -19.9033 0.10840E-19 -19.9650 0.86760E+00 -0.0617
26 CaCl+ 0.10710E-07 -7.9702 0.10197E-07 -7.9915 0.95216E+00 -0.0213
27 CaCl2,aq 0.59998E-12 -12.2219 0.59998E-12 -12.2219 0.10000E+01 0.0000
28 CaOH+ 0.84076E-06 -6.0753 0.80054E-06 -6.0966 0.95216E+00 -0.0213
30 HCl,aq 0.71887E-15 -15.1434 0.71887E-15 -15.1434 0.10000E+01 0.0000
35 FeCl+ 0.11464E-12 -12.9407 0.10915E-12 -12.9620 0.95216E+00 -0.0213
38 FeO,aq 0.61684E-08 -8.2098 0.61684E-08 -8.2098 0.10000E+01 0.0000
39 FeOH+ 0.22057E-07 -7.6564 0.21002E-07 -7.6777 0.95216E+00 -0.0213
40 HFeO2- 0.37263E-06 -6.4287 0.35479E-06 -6.4500 0.95212E+00 -0.0213
41 FeO+ 0.17397E-16 -16.7595 0.16565E-16 -16.7808 0.95216E+00 -0.0213
43 FeO2- 0.24176E-11 -11.6166 0.23018E-11 -11.6379 0.95212E+00 -0.0213
44 HFeO2,aq 0.25406E-12 -12.5951 0.25406E-12 -12.5951 0.10000E+01 0.0000
45 H2,aq 0.25892E-03 -3.5868 0.25889E-03 -3.5869 0.99989E+00 0.0000
48 MgCl+ 0.21276E-08 -8.6721 0.20258E-08 -8.6934 0.95216E+00 -0.0213
49 MgOH+ 0.16465E-05 -5.7834 0.15677E-05 -5.8047 0.95216E+00 -0.0213
50 NaCl,aq 0.34921E-08 -8.4569 0.34921E-08 -8.4569 0.10000E+01 0.0000
51 NaOH,aq 0.35853E-07 -7.4455 0.35853E-07 -7.4455 0.10000E+01 0.0000
53 OH- 0.38772E-03 -3.4115 0.36915E-03 -3.4328 0.95209E+00 -0.0213
56 H2S,aq 0.94640E-08 -8.0239 0.94630E-08 -8.0240 0.99989E+00 0.0000
57 S2-2 0.80625E-18 -18.0935 0.69950E-18 -18.1552 0.86760E+00 -0.0617
Charge balance for all species = -.3721E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2900399E-10 -.4561235E-03 -.4597347E+00 0.0000
2 H2O 0.1000000E+01 0.5550891E+02 0.9999869E+06 0.0000
3 Cl- 0.1393492E-03 0.1393655E-03 0.4940814E+01 6.6815
4 SO4-- 0.2536096E-25 -.7780335E-04 -.7473744E+01 -4.5401
5 HCO3- 0.6636674E-20 0.1307299E-04 0.7976592E+00 -9.6407
6 HS- 0.3718382E-04 0.1149966E-03 0.3803082E+01 6.1077
7 H4SiO4 0.1037016E-08 0.6797262E-08 0.6533067E-03 -8.9842
8 Ca++ 0.1740376E-03 0.1748891E-03 0.7009046E+01 17.2963
9 Mg++ 0.2407676E-04 0.2572539E-04 0.6254215E+00 16.4371
10 Fe++ 0.1374822E-08 0.4022367E-06 0.2246320E-01 12.1938
11 Na+ 0.1658791E-03 0.1659185E-03 0.3814346E+01 6.7572
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3763262E-01 -.4560192E-03 -.3717660E-01 0.0000000E+00
2 H2O 0.5550452E+02 0.5549621E+02 0.8311780E-02 0.0000000E+00
3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5695465E-04 -.7778555E-04 0.1347402E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1976988E-04 0.1149703E-03 -.1347402E-03 0.0000000E+00
7 H4SiO4 0.1095308E-01 0.6795707E-08 0.1095307E-01 0.0000000E+00
8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1706451E-01 0.2571951E-04 0.1703879E-01 0.0000000E+00
10 Fe++ 0.1617285E-02 0.4021447E-06 0.1616882E-02 0.0000000E+00
11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4770E-17 Mass of aqueous solution: 0.999794E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.6092E-03 -3.215 0.3553E-01 -1.449 2.118 0.1501E-01
lizardite 0.5477E-02 -2.261 1.518 0.181 90.45 0.5830
magnetite 0.5390E-03 -3.268 0.1248 -0.904 7.436 0.2399E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 1.677895 g Volume = 0.622016 cm3
Porosity: 61.1143% V(tot) - V(min): 0.97758E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 1.4990000 g log = 0.1758
Original solution: 999.9993000 g
Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.3754 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.8341E-01 0.9898 0.3099E-01 0.3131E-01
CO2,gas 0.3016E-22 1.0024 0.1135E-22 0.1132E-22
CH4,gas 0.2900E-01 1.0048 0.1094E-01 0.1089E-01
H2,gas 0.8876E+00 1.0002 0.3333E+00 0.3332E+00
H2S,gas 0.2095E-06 0.9974 0.7847E-07 0.7867E-07
S2,gas 0.5749E-38 1.0000 0.2158E-38 0.2158E-38
CO,gas 0.3133E-26 1.0000 0.1176E-26 0.1176E-26
SO3,gas 0.5952E-70 1.0000 0.2234E-70 0.2234E-70
O2,gas 0.3490E-15 1.0000 0.1310E-15 0.1310E-15
SO2,gas 0.2767E-41 1.0000 0.1039E-41 0.1039E-41
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -2.82 1.19 0.396 -0.16220E+04
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -30.76 -23.95 -7.982 0.32668E+05 -22.945
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961
4 H2,gas 9.42 7.94 -1.48 -0.844 0.20153E+04 -0.477
5 H2S,gas -6.90 -15.01 -8.11 -4.053 0.11058E+05 -7.105
6 S2,gas -6.24 -45.90 -39.67 -6.102 0.54116E+05 -38.666
7 CO,gas 5.11 -22.82 -27.93 -8.594 0.38104E+05 -26.930
8 SO3,gas 24.88 -46.77 -71.65 -17.913 0.97752E+05 -70.651
9 O2,gas 66.26 -15.88 -82.14 -54.760 0.11206E+06 -81.141
10 SO2,gas 4.15 -38.83 -42.98 -11.462 0.58642E+05 -41.984
11 HCl,gas 7.30 -14.44 -21.74 -10.869 0.29658E+05 -21.739
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
42 fayalite 19.91 15.40 -4.51 -0.644 0.61494E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 18.61 -3.96 -0.330 0.54000E+04
49 hematite 18.00 16.45 -1.55 -0.188 0.21208E+04
50 iron 24.46 20.14 -4.32 -0.909 0.58938E+04
59 magnesioferrite 36.36 32.88 -3.48 -0.284 0.47459E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.19 -3.58 -0.894 0.48794E+04
69 pyrite -24.65 -25.77 -1.12 -0.263 0.15229E+04
70 pyrrhotite -3.74 -2.82 0.93 0.309 -0.12659E+04
71 pyrrhotiteFe0.875 -6.07 -5.32 0.74 0.273 -0.10108E+04
94 akaganeite 10.87 8.22 -2.65 -0.572 0.36115E+04
106 ferrous-oxide 13.53 12.19 -1.34 -0.335 0.18288E+04
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 10 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000
Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00
Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000
Stoichiometric ionic strength = .4436255E-03 Osmotic coef. = 1.0318
True ionic strength = .7530228E-03
Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.27038E-10 -10.5680 0.25757E-10 -10.5891 0.95265E+00 -0.0211
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13935E-03 -3.8559 0.13270E-03 -3.8771 0.95230E+00 -0.0212
4 SO4-- 0.22988E-26 -26.6385 0.19961E-26 -26.6998 0.86833E+00 -0.0613
5 HCO3- 0.85390E-20 -20.0686 0.81320E-20 -20.0898 0.95234E+00 -0.0212
6 HS- 0.26206E-05 -5.5816 0.24956E-05 -5.6028 0.95230E+00 -0.0212
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.17398E-03 -3.7595 0.15103E-03 -3.8209 0.86809E+00 -0.0614
9 Mg++ 0.20915E-04 -4.6795 0.18153E-04 -4.7410 0.86796E+00 -0.0615
10 Fe++ 0.11763E-08 -8.9295 0.10210E-08 -8.9910 0.86799E+00 -0.0615
11 Na+ 0.16588E-03 -3.7802 0.15796E-03 -3.8014 0.95229E+00 -0.0212
12 HSiO3- 0.61031E-08 -8.2145 0.58120E-08 -8.2357 0.95230E+00 -0.0212
13 Ca(HSiO3)+ 0.94114E-11 -11.0263 0.89629E-11 -11.0476 0.95234E+00 -0.0212
14 Mg(HSiO3)+ 0.20116E-11 -11.6964 0.19158E-11 -11.7177 0.95234E+00 -0.0212
15 NaHSiO3,aq 0.62048E-10 -10.2073 0.62048E-10 -10.2073 0.10000E+01 0.0000
16 CH4,aq 0.13073E-04 -4.8836 0.13072E-04 -4.8837 0.99990E+00 0.0000
17 C2H6,aq 0.44501E-18 -18.3516 0.44496E-18 -18.3517 0.99990E+00 0.0000
23 CO3-2 0.17232E-19 -19.7637 0.14962E-19 -19.8250 0.86826E+00 -0.0613
26 CaCl+ 0.10714E-07 -7.9700 0.10204E-07 -7.9912 0.95234E+00 -0.0212
27 CaCl2,aq 0.60046E-12 -12.2215 0.60046E-12 -12.2215 0.10000E+01 0.0000
28 CaOH+ 0.90193E-06 -6.0448 0.85895E-06 -6.0660 0.95234E+00 -0.0212
30 HCl,aq 0.67039E-15 -15.1737 0.67039E-15 -15.1737 0.10000E+01 0.0000
35 FeCl+ 0.98158E-13 -13.0081 0.93480E-13 -13.0293 0.95234E+00 -0.0212
38 FeO,aq 0.60755E-08 -8.2164 0.60755E-08 -8.2164 0.10000E+01 0.0000
39 FeOH+ 0.20252E-07 -7.6935 0.19287E-07 -7.7147 0.95234E+00 -0.0212
40 HFeO2- 0.39356E-06 -6.4050 0.37479E-06 -6.4262 0.95230E+00 -0.0212
41 FeO+ 0.16341E-16 -16.7867 0.15563E-16 -16.8079 0.95234E+00 -0.0212
43 FeO2- 0.26121E-11 -11.5830 0.24875E-11 -11.6042 0.95230E+00 -0.0212
44 HFeO2,aq 0.25600E-12 -12.5918 0.25600E-12 -12.5918 0.10000E+01 0.0000
45 H2,aq 0.24739E-03 -3.6066 0.24737E-03 -3.6067 0.99990E+00 0.0000
48 MgCl+ 0.18496E-08 -8.7329 0.17614E-08 -8.7541 0.95234E+00 -0.0212
49 MgOH+ 0.15349E-05 -5.8139 0.14617E-05 -5.8351 0.95234E+00 -0.0212
50 NaCl,aq 0.34934E-08 -8.4568 0.34934E-08 -8.4568 0.10000E+01 0.0000
51 NaOH,aq 0.38460E-07 -7.4150 0.38460E-07 -7.4150 0.10000E+01 0.0000
53 OH- 0.41576E-03 -3.3812 0.39592E-03 -3.4024 0.95227E+00 -0.0212
56 H2S,aq 0.62200E-09 -9.2062 0.62194E-09 -9.2063 0.99990E+00 0.0000
Charge balance for all species = -.3721E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2703763E-10 -.4813026E-03 -.4851134E+00 0.0000
2 H2O 0.1000000E+01 0.5550893E+02 0.9999880E+06 0.0000
3 Cl- 0.1393494E-03 0.1393655E-03 0.4940816E+01 6.7120
4 SO4-- 0.2298777E-26 -.7492076E-04 -.7196850E+01 -5.5216
5 HCO3- 0.8538953E-20 0.1307299E-04 0.7976596E+00 -9.5007
6 HS- 0.2620573E-05 0.7754196E-04 0.2564411E+01 4.9863
7 H4SiO4 0.1037016E-08 0.7213562E-08 0.6933191E-03 -8.9842
8 Ca++ 0.1739764E-03 0.1748891E-03 0.7009050E+01 17.3573
9 Mg++ 0.2091463E-04 0.2245136E-04 0.5458253E+00 16.4371
10 Fe++ 0.1176265E-08 0.4210673E-06 0.2351483E-01 12.1872
11 Na+ 0.1658765E-03 0.1659185E-03 0.3814349E+01 6.7877
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3763262E-01 -.4811925E-03 -.3715143E-01 0.0000000E+00
2 H2O 0.5550452E+02 0.5549624E+02 0.8283745E-02 0.0000000E+00
3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5695465E-04 -.7490363E-04 0.1318583E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1976988E-04 0.7752423E-04 -.9729411E-04 0.0000000E+00
7 H4SiO4 0.1095308E-01 0.7211912E-08 0.1095307E-01 0.0000000E+00
8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1706451E-01 0.2244622E-04 0.1704206E-01 0.0000000E+00
10 Fe++ 0.1617285E-02 0.4209710E-06 0.1616864E-02 0.0000000E+00
11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6505E-17 Mass of aqueous solution: 0.999793E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.6125E-03 -3.213 0.3572E-01 -1.447 2.128 0.1509E-01
lizardite 0.5477E-02 -2.261 1.518 0.181 90.42 0.5830
magnetite 0.5274E-03 -3.278 0.1221 -0.913 7.275 0.2348E-01
troilite-low 0.3456E-04 -4.461 0.3038E-02 -2.517 0.1810 0.6284E-03
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 1.678456 g Volume = 0.622212 cm3
Porosity: 61.1020% V(tot) - V(min): 0.97739E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 1.4990000 g log = 0.1758
Original solution: 999.9993000 g
Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.3606 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.8681E-01 0.9902 0.3099E-01 0.3130E-01
CO2,gas 0.3768E-22 1.0023 0.1362E-22 0.1359E-22
CH4,gas 0.3020E-01 1.0046 0.1094E-01 0.1089E-01
H2,gas 0.8830E+00 1.0002 0.3185E+00 0.3184E+00
H2S,gas 0.1434E-07 0.9975 0.5157E-08 0.5170E-08
S2,gas 0.2832E-40 1.0000 0.1021E-40 0.1021E-40
CO,gas 0.3739E-26 1.0000 0.1348E-26 0.1348E-26
SO3,gas 0.4887E-71 1.0000 0.1762E-71 0.1762E-71
O2,gas 0.3981E-15 1.0000 0.1435E-15 0.1435E-15
SO2,gas 0.2170E-42 1.0000 0.7826E-43 0.7826E-43
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -30.68 -23.87 -7.955 0.32560E+05 -22.866
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961
4 H2,gas 9.42 7.92 -1.50 -0.855 0.20422E+04 -0.497
5 H2S,gas -6.90 -16.19 -9.29 -4.644 0.12671E+05 -8.288
6 S2,gas -6.24 -48.23 -41.99 -6.460 0.57288E+05 -40.991
7 CO,gas 5.11 -22.76 -27.87 -8.575 0.38023E+05 -26.870
8 SO3,gas 24.88 -47.88 -72.75 -18.188 0.99257E+05 -71.754
9 O2,gas 66.26 -15.84 -82.10 -54.734 0.11201E+06 -81.101
10 SO2,gas 4.15 -39.96 -44.11 -11.762 0.60174E+05 -43.106
11 HCl,gas 7.30 -14.47 -21.77 -10.884 0.29699E+05 -21.769
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
42 fayalite 19.91 15.39 -4.52 -0.646 0.61674E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 18.59 -3.98 -0.331 0.54269E+04
49 hematite 18.00 16.45 -1.55 -0.188 0.21118E+04
50 iron 24.46 20.11 -4.35 -0.915 0.59298E+04
59 magnesioferrite 36.36 32.89 -3.47 -0.283 0.47369E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.19 -3.58 -0.896 0.48884E+04
69 pyrite -24.65 -28.12 -3.47 -0.816 0.47308E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.51 -0.44 -0.164 0.60666E+03
94 akaganeite 10.87 8.23 -2.64 -0.572 0.36070E+04
106 ferrous-oxide 13.53 12.19 -1.35 -0.337 0.18378E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 1.4990000 g
New total amount of reactant added: 2.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3721E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 10 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 2.4990000
Water: Moles liquid = 0.5549E+02 kg liquid = 0.9996E+00
Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000
Stoichiometric ionic strength = .5358960E-03 Osmotic coef. = 0.9700
True ionic strength = .1042680E-02
Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1402E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.18659E-10 -10.7291 0.17684E-10 -10.7524 0.94778E+00 -0.0233
2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000
3 Cl- 0.14027E-03 -3.8530 0.13288E-03 -3.8765 0.94731E+00 -0.0235
4 SO4-- 0.19805E-27 -27.7032 0.16844E-27 -27.7736 0.85050E+00 -0.0703
5 HCO3- 0.63740E-21 -21.1956 0.60385E-21 -21.2191 0.94736E+00 -0.0235
6 HS- 0.29941E-05 -5.5237 0.28364E-05 -5.5472 0.94731E+00 -0.0235
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.27985E-03 -3.5531 0.23792E-03 -3.6236 0.85018E+00 -0.0705
9 Mg++ 0.10067E-04 -4.9971 0.85572E-05 -5.0677 0.85002E+00 -0.0706
10 Fe++ 0.72555E-09 -9.1393 0.61676E-09 -9.2099 0.85005E+00 -0.0706
11 Na+ 0.16976E-03 -3.7702 0.16081E-03 -3.7937 0.94729E+00 -0.0235
12 HSiO3- 0.89359E-08 -8.0489 0.84651E-08 -8.0724 0.94731E+00 -0.0235
13 Ca(HSiO3)+ 0.21708E-10 -10.6634 0.20565E-10 -10.6869 0.94737E+00 -0.0235
14 Mg(HSiO3)+ 0.13884E-11 -11.8575 0.13153E-11 -11.8810 0.94737E+00 -0.0235
15 NaHSiO3,aq 0.92003E-10 -10.0362 0.92003E-10 -10.0362 0.10000E+01 0.0000
16 CH4,aq 0.13075E-04 -4.8836 0.13073E-04 -4.8836 0.99987E+00 -0.0001
17 C2H6,aq 0.21151E-18 -18.6747 0.21148E-18 -18.6747 0.99987E+00 -0.0001
26 CaCl+ 0.16990E-07 -7.7698 0.16096E-07 -7.7933 0.94737E+00 -0.0235
27 CaCl2,aq 0.94848E-12 -12.0230 0.94848E-12 -12.0230 0.10000E+01 0.0000
28 CaOH+ 0.20804E-05 -5.6819 0.19709E-05 -5.7053 0.94737E+00 -0.0235
30 HCl,aq 0.46089E-15 -15.3364 0.46089E-15 -15.3364 0.10000E+01 0.0000
35 FeCl+ 0.59687E-13 -13.2241 0.56545E-13 -13.2476 0.94737E+00 -0.0235
38 FeO,aq 0.77857E-08 -8.1087 0.77857E-08 -8.1087 0.10000E+01 0.0000
39 FeOH+ 0.17912E-07 -7.7468 0.16969E-07 -7.7703 0.94737E+00 -0.0235
40 HFeO2- 0.73846E-06 -6.1317 0.69955E-06 -6.1552 0.94731E+00 -0.0235
41 FeO+ 0.99631E-17 -17.0016 0.94387E-17 -17.0251 0.94737E+00 -0.0235
43 FeO2- 0.33786E-11 -11.4713 0.32005E-11 -11.4948 0.94731E+00 -0.0235
44 HFeO2,aq 0.22614E-12 -12.6456 0.22614E-12 -12.6456 0.10000E+01 0.0000
45 H2,aq 0.52066E-03 -3.2834 0.52059E-03 -3.2835 0.99987E+00 -0.0001
48 MgCl+ 0.87763E-09 -9.0567 0.83143E-09 -9.0802 0.94737E+00 -0.0235
49 MgOH+ 0.10593E-05 -5.9750 0.10036E-05 -5.9984 0.94737E+00 -0.0235
50 NaCl,aq 0.35612E-08 -8.4484 0.35612E-08 -8.4484 0.10000E+01 0.0000
51 NaOH,aq 0.57028E-07 -7.2439 0.57028E-07 -7.2439 0.10000E+01 0.0000
53 OH- 0.60875E-03 -3.2156 0.57666E-03 -3.2391 0.94727E+00 -0.0235
56 H2S,aq 0.48538E-09 -9.3139 0.48531E-09 -9.3140 0.99987E+00 -0.0001
Charge balance for all species = -.3718E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1865862E-10 -.7443698E-03 -.7502575E+00 0.0000
2 H2O 0.1000000E+01 0.5550940E+02 0.9999884E+06 0.0000
3 Cl- 0.1402717E-03 0.1402931E-03 0.4973663E+01 6.8759
4 SO4-- 0.1980493E-27 -.1432387E-03 -.1375933E+02 -6.2687
5 HCO3- 0.6374027E-21 0.1307490E-04 0.7977698E+00 -10.4667
6 HS- 0.2994117E-05 0.1462333E-03 0.4836083E+01 5.2052
7 H4SiO4 0.1037003E-08 0.1008805E-07 0.9695874E-03 -8.9842
8 Ca++ 0.2798474E-03 0.2819448E-03 0.1129944E+02 17.8813
9 Mg++ 0.1006706E-04 0.1112729E-04 0.2705185E+00 16.4372
10 Fe++ 0.7255548E-09 0.7648823E-06 0.4271510E-01 12.2949
11 Na+ 0.1697591E-03 0.1698198E-03 0.3904006E+01 6.9587
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6274647E-01 -.7440908E-03 -.6200238E-01 0.0000000E+00
2 H2O 0.5550247E+02 0.5548859E+02 0.1387809E-01 0.0000000E+00
3 Cl- 0.1402406E-03 0.1402406E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.7793542E-04 -.1431850E-03 0.2211205E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3295859E-04 0.1461785E-03 -.1791371E-03 0.0000000E+00
7 H4SiO4 0.1826000E-01 0.1008426E-07 0.1825999E-01 0.0000000E+00
8 Ca++ 0.2818391E-03 0.2818391E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2844844E-01 0.1112312E-04 0.2843731E-01 0.0000000E+00
10 Fe++ 0.2696193E-02 0.7645956E-06 0.2695429E-02 0.0000000E+00
11 Na+ 0.1697562E-03 0.1697562E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.3469E-17 Mass of aqueous solution: 0.999655E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 2.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1047E-02 -2.980 0.6109E-01 -1.214 2.182 0.2580E-01
lizardite 0.9130E-02 -2.040 2.530 0.403 90.37 0.9720
magnetite 0.8845E-03 -3.053 0.2048 -0.689 7.314 0.3938E-01
troilite-low 0.4198E-04 -4.377 0.3691E-02 -2.433 0.1318 0.7633E-03
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 2.799534 g Volume = 1.037892 cm3
Porosity: 48.0950% V(tot) - V(min): 0.96171E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 2.4990000 g log = 0.3978
Original solution: 999.9993000 g
Original solution / Rock added: 400.16 (Water/Rock Ratio), log = 2.6022
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.7124 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4437E-01 0.9807 0.3099E-01 0.3160E-01
CO2,gas 0.9700E-24 1.0046 0.6942E-24 0.6910E-24
CH4,gas 0.1522E-01 1.0092 0.1094E-01 0.1084E-01
H2,gas 0.9404E+00 1.0005 0.6702E+00 0.6699E+00
H2S,gas 0.5677E-08 0.9951 0.4024E-08 0.4044E-08
S2,gas 0.1971E-41 1.0000 0.1404E-41 0.1404E-41
CO,gas 0.2031E-27 1.0000 0.1447E-27 0.1447E-27
SO3,gas 0.9839E-73 1.0000 0.7009E-73 0.7009E-73
O2,gas 0.4549E-16 1.0000 0.3241E-16 0.3241E-16
SO2,gas 0.9197E-44 1.0000 0.6552E-44 0.6552E-44
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -31.97 -25.16 -8.386 0.34323E+05 -24.159
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40396E+04 -1.961
4 H2,gas 9.42 8.24 -1.17 -0.671 0.16014E+04 -0.174
5 H2S,gas -6.90 -16.30 -9.40 -4.698 0.12818E+05 -8.395
6 S2,gas -6.24 -49.09 -42.85 -6.593 0.58463E+05 -41.853
7 CO,gas 5.11 -23.73 -28.84 -8.874 0.39346E+05 -27.840
8 SO3,gas 24.88 -49.28 -74.15 -18.539 0.10117E+06 -73.154
9 O2,gas 66.26 -16.49 -82.75 -55.165 0.11289E+06 -81.747
10 SO2,gas 4.15 -41.03 -45.18 -12.049 0.61643E+05 -44.184
11 HCl,gas 7.30 -14.63 -21.93 -10.966 0.29921E+05 -21.932
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
42 fayalite 19.91 15.61 -4.31 -0.615 0.58735E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 18.92 -3.65 -0.305 0.49861E+04
49 hematite 18.00 16.35 -1.66 -0.201 0.22588E+04
50 iron 24.46 20.54 -3.92 -0.824 0.53419E+04
59 magnesioferrite 36.36 32.78 -3.58 -0.292 0.48839E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.29 -3.48 -0.869 0.47414E+04
69 pyrite -24.65 -28.55 -3.90 -0.917 0.53187E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.56 -0.50 -0.183 0.67970E+03
92 wollastonite 13.43 8.90 -4.53 -0.907 0.61863E+04
94 akaganeite 10.87 8.17 -2.70 -0.583 0.36805E+04
102 portlandite 22.80 17.88 -4.92 -0.985 0.67165E+04
106 ferrous-oxide 13.53 12.29 -1.24 -0.310 0.16909E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 2.4990000 g
New total amount of reactant added: 3.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3720E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 3.4990000
Water: Moles liquid = 0.5548E+02 kg liquid = 0.9995E+00
Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000
Stoichiometric ionic strength = .6419205E-03 Osmotic coef. = 0.9745
True ionic strength = .1351348E-02
Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1411E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.14078E-10 -10.8515 0.13281E-10 -10.8768 0.94339E+00 -0.0253
2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000
3 Cl- 0.14119E-03 -3.8502 0.13312E-03 -3.8758 0.94279E+00 -0.0256
4 SO4-- 0.57479E-28 -28.2405 0.47973E-28 -28.3190 0.83462E+00 -0.0785
5 HCO3- 0.15769E-21 -21.8022 0.14868E-21 -21.8277 0.94285E+00 -0.0256
6 HS- 0.34803E-05 -5.4584 0.32812E-05 -5.4840 0.94279E+00 -0.0256
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.38525E-03 -3.4143 0.32138E-03 -3.4930 0.83421E+00 -0.0787
9 Mg++ 0.57867E-05 -5.2376 0.48262E-05 -5.3164 0.83401E+00 -0.0788
10 Fe++ 0.48005E-09 -9.3187 0.40039E-09 -9.3975 0.83405E+00 -0.0788
11 Na+ 0.17364E-03 -3.7603 0.16370E-03 -3.7859 0.94276E+00 -0.0256
12 HSiO3- 0.11956E-07 -7.9224 0.11272E-07 -7.9480 0.94279E+00 -0.0256
13 Ca(HSiO3)+ 0.39232E-10 -10.4064 0.36990E-10 -10.4319 0.94286E+00 -0.0256
14 Mg(HSiO3)+ 0.10477E-11 -11.9798 0.98780E-12 -12.0053 0.94286E+00 -0.0256
15 NaHSiO3,aq 0.12471E-09 -9.9041 0.12471E-09 -9.9041 0.10000E+01 0.0000
16 CH4,aq 0.13077E-04 -4.8835 0.13075E-04 -4.8836 0.99985E+00 -0.0001
17 C2H6,aq 0.13873E-18 -18.8578 0.13871E-18 -18.8579 0.99985E+00 -0.0001
26 CaCl+ 0.23100E-07 -7.6364 0.21780E-07 -7.6619 0.94286E+00 -0.0256
27 CaCl2,aq 0.12857E-11 -11.8909 0.12857E-11 -11.8909 0.10000E+01 0.0000
28 CaOH+ 0.37598E-05 -5.4248 0.35449E-05 -5.4504 0.94286E+00 -0.0256
30 HCl,aq 0.34673E-15 -15.4600 0.34673E-15 -15.4600 0.10000E+01 0.0000
35 FeCl+ 0.39001E-13 -13.4089 0.36773E-13 -13.4345 0.94286E+00 -0.0256
38 FeO,aq 0.89617E-08 -8.0476 0.89617E-08 -8.0476 0.10000E+01 0.0000
39 FeOH+ 0.15558E-07 -7.8081 0.14669E-07 -7.8336 0.94286E+00 -0.0256
40 HFeO2- 0.11372E-05 -5.9441 0.10722E-05 -5.9697 0.94279E+00 -0.0256
41 FeO+ 0.70074E-17 -17.1544 0.66070E-17 -17.1800 0.94286E+00 -0.0256
43 FeO2- 0.42134E-11 -11.3754 0.39723E-11 -11.4010 0.94279E+00 -0.0256
44 HFeO2,aq 0.21078E-12 -12.6762 0.21078E-12 -12.6762 0.10000E+01 0.0000
45 H2,aq 0.79402E-03 -3.1002 0.79390E-03 -3.1002 0.99985E+00 -0.0001
48 MgCl+ 0.49822E-09 -9.3026 0.46975E-09 -9.3281 0.94286E+00 -0.0256
49 MgOH+ 0.79937E-06 -6.0973 0.75369E-06 -6.1228 0.94286E+00 -0.0256
50 NaCl,aq 0.36316E-08 -8.4399 0.36316E-08 -8.4399 0.10000E+01 0.0000
51 NaOH,aq 0.77302E-07 -7.1118 0.77302E-07 -7.1118 0.10000E+01 0.0000
53 OH- 0.81449E-03 -3.0891 0.76785E-03 -3.1147 0.94274E+00 -0.0256
56 H2S,aq 0.42169E-09 -9.3750 0.42163E-09 -9.3751 0.99985E+00 -0.0001
Charge balance for all species = -.3724E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1407770E-10 -.1021087E-02 -.1029154E+01 0.0000
2 H2O 0.1000000E+01 0.5550988E+02 0.9999886E+06 0.0000
3 Cl- 0.1411938E-03 0.1412210E-03 0.5006517E+01 7.0010
4 SO4-- 0.5747914E-28 -.2115816E-03 -.2032408E+02 -6.5654
5 HCO3- 0.1576948E-21 0.1307681E-04 0.7978797E+00 -10.9510
6 HS- 0.3480314E-05 0.2150623E-03 0.7112267E+01 5.3928
7 H4SiO4 0.1036991E-08 0.1315782E-07 0.1264621E-02 -8.9842
8 Ca++ 0.3852489E-03 0.3890318E-03 0.1559102E+02 18.2606
9 Mg++ 0.5786742E-05 0.6586608E-05 0.1601275E+00 16.4372
10 Fe++ 0.4800483E-09 0.1162253E-05 0.6490585E-01 12.3560
11 Na+ 0.1736412E-03 0.1737223E-03 0.3993686E+01 7.0908
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8786032E-01 -.1020555E-02 -.8683977E-01 0.0000000E+00
2 H2O 0.5550042E+02 0.5548096E+02 0.1945893E-01 0.0000000E+00
3 Cl- 0.1411475E-03 0.1411475E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.9891619E-04 -.2114714E-03 0.3103876E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4614731E-04 0.2149503E-03 -.2610976E-03 0.0000000E+00
7 H4SiO4 0.2556693E-01 0.1315097E-07 0.2556691E-01 0.0000000E+00
8 Ca++ 0.3888291E-03 0.3888291E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3983237E-01 0.6583177E-05 0.3982578E-01 0.0000000E+00
10 Fe++ 0.3775102E-02 0.1161648E-05 0.3773941E-02 0.0000000E+00
11 Na+ 0.1736318E-03 0.1736318E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1128E-16 Mass of aqueous solution: 0.999518E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 3.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1475E-02 -2.831 0.8606E-01 -1.065 2.195 0.3634E-01
lizardite 0.1278E-01 -1.893 3.542 0.549 90.36 1.361
magnetite 0.1242E-02 -2.906 0.2874 -0.541 7.332 0.5527E-01
troilite-low 0.4929E-04 -4.307 0.4333E-02 -2.363 0.1105 0.8961E-03
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 3.920211 g Volume = 1.453403 cm3
Porosity: 39.4315% V(tot) - V(min): 0.94620E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 3.4990000 g log = 0.5439
Original solution: 999.9993000 g
Original solution / Rock added: 285.80 (Water/Rock Ratio), log = 2.4561
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 1.0641 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.2999E-01 0.9712 0.3099E-01 0.3191E-01
CO2,gas 0.1198E-24 1.0071 0.1284E-24 0.1275E-24
CH4,gas 0.1014E-01 1.0139 0.1094E-01 0.1079E-01
H2,gas 0.9599E+00 1.0007 0.1022E+01 0.1021E+01
H2S,gas 0.3310E-08 0.9927 0.3496E-08 0.3522E-08
S2,gas 0.4282E-42 1.0000 0.4556E-42 0.4556E-42
CO,gas 0.3834E-28 1.0000 0.4079E-28 0.4079E-28
SO3,gas 0.1058E-73 1.0000 0.1126E-73 0.1126E-73
O2,gas 0.1310E-16 1.0000 0.1393E-16 0.1393E-16
SO2,gas 0.1508E-44 1.0000 0.1605E-44 0.1605E-44
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -32.70 -25.89 -8.631 0.35323E+05 -24.892
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40396E+04 -1.961
4 H2,gas 9.42 8.43 -0.99 -0.566 0.13513E+04 0.009
5 H2S,gas -6.90 -16.36 -9.46 -4.728 0.12901E+05 -8.456
6 S2,gas -6.24 -49.58 -43.34 -6.668 0.59130E+05 -42.341
7 CO,gas 5.11 -24.28 -29.39 -9.043 0.40096E+05 -28.389
8 SO3,gas 24.88 -50.07 -74.95 -18.737 0.10225E+06 -73.949
9 O2,gas 66.26 -16.86 -83.11 -55.409 0.11339E+06 -82.114
10 SO2,gas 4.15 -41.64 -45.79 -12.212 0.62477E+05 -44.795
11 HCl,gas 7.30 -14.75 -22.06 -11.028 0.30090E+05 -22.055
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 16.73 -4.95 -0.495 0.67540E+04
42 fayalite 19.91 15.73 -4.18 -0.598 0.57068E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.10 -3.47 -0.289 0.47360E+04
49 hematite 18.00 16.28 -1.72 -0.208 0.23421E+04
50 iron 24.46 20.78 -3.67 -0.773 0.50086E+04
59 magnesioferrite 36.36 32.72 -3.64 -0.297 0.49672E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.36 -3.41 -0.854 0.46581E+04
69 pyrite -24.65 -28.79 -4.14 -0.975 0.56521E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.59 -0.53 -0.194 0.72112E+03
92 wollastonite 13.43 9.28 -4.16 -0.831 0.56688E+04
93 pseudo-wollastonite 14.17 9.28 -4.90 -0.979 0.66798E+04
94 akaganeite 10.87 8.14 -2.73 -0.590 0.37222E+04
102 portlandite 22.80 18.26 -4.54 -0.909 0.61990E+04
106 ferrous-oxide 13.53 12.36 -1.18 -0.295 0.16075E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 3.4990000 g
New total amount of reactant added: 4.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3719E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 12 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 4.4990000
Water: Moles liquid = 0.5547E+02 kg liquid = 0.9993E+00
Moles total = 0.5550E+02 kg total = 0.9998E+00 Activity = 1.0000
Stoichiometric ionic strength = .7527652E-03 Osmotic coef. = 0.9749
True ionic strength = .1666002E-02
Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1421E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.11288E-10 -10.9474 0.10605E-10 -10.9745 0.93948E+00 -0.0271
2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000
3 Cl- 0.14212E-03 -3.8474 0.13341E-03 -3.8748 0.93875E+00 -0.0275
4 SO4-- 0.25433E-28 -28.5946 0.20871E-28 -28.6805 0.82064E+00 -0.0858
5 HCO3- 0.60731E-22 -22.2166 0.57015E-22 -22.2440 0.93882E+00 -0.0274
6 HS- 0.39660E-05 -5.4017 0.37231E-05 -5.4291 0.93875E+00 -0.0274
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.49021E-03 -3.3096 0.40204E-03 -3.3957 0.82015E+00 -0.0861
9 Mg++ 0.37535E-05 -5.4256 0.30775E-05 -5.5118 0.81991E+00 -0.0862
10 Fe++ 0.34365E-09 -9.4639 0.28178E-09 -9.5501 0.81997E+00 -0.0862
11 Na+ 0.17752E-03 -3.7507 0.16664E-03 -3.7782 0.93872E+00 -0.0275
12 HSiO3- 0.15036E-07 -7.8229 0.14115E-07 -7.8503 0.93875E+00 -0.0275
13 Ca(HSiO3)+ 0.61724E-10 -10.2095 0.57948E-10 -10.2370 0.93883E+00 -0.0274
14 Mg(HSiO3)+ 0.84019E-12 -12.0756 0.78880E-12 -12.1030 0.93883E+00 -0.0274
15 NaHSiO3,aq 0.15898E-09 -9.7987 0.15898E-09 -9.7987 0.10000E+01 0.0000
16 CH4,aq 0.13079E-04 -4.8834 0.13076E-04 -4.8835 0.99982E+00 -0.0001
17 C2H6,aq 0.10322E-18 -18.9862 0.10321E-18 -18.9863 0.99982E+00 -0.0001
26 CaCl+ 0.29087E-07 -7.5363 0.27308E-07 -7.5637 0.93883E+00 -0.0274
27 CaCl2,aq 0.16156E-11 -11.7917 0.16156E-11 -11.7917 0.10000E+01 0.0000
28 CaOH+ 0.59153E-05 -5.2280 0.55535E-05 -5.2554 0.93883E+00 -0.0274
30 HCl,aq 0.27750E-15 -15.5567 0.27750E-15 -15.5567 0.10000E+01 0.0000
35 FeCl+ 0.27627E-13 -13.5587 0.25937E-13 -13.5861 0.93883E+00 -0.0274
38 FeO,aq 0.98907E-08 -8.0048 0.98907E-08 -8.0048 0.10000E+01 0.0000
39 FeOH+ 0.13770E-07 -7.8611 0.12928E-07 -7.8885 0.93883E+00 -0.0274
40 HFeO2- 0.15785E-05 -5.8017 0.14819E-05 -5.8292 0.93875E+00 -0.0275
41 FeO+ 0.53492E-17 -17.2717 0.50221E-17 -17.2991 0.93883E+00 -0.0274
43 FeO2- 0.50440E-11 -11.2972 0.47351E-11 -11.3247 0.93875E+00 -0.0275
44 HFeO2,aq 0.20064E-12 -12.6976 0.20064E-12 -12.6976 0.10000E+01 0.0000
45 H2,aq 0.10674E-02 -2.9717 0.10673E-02 -2.9717 0.99982E+00 -0.0001
48 MgCl+ 0.31977E-09 -9.4952 0.30021E-09 -9.5226 0.93883E+00 -0.0274
49 MgOH+ 0.64107E-06 -6.1931 0.60185E-06 -6.2205 0.93883E+00 -0.0274
50 NaCl,aq 0.37051E-08 -8.4312 0.37051E-08 -8.4312 0.10000E+01 0.0000
51 NaOH,aq 0.98543E-07 -7.0064 0.98543E-07 -7.0064 0.10000E+01 0.0000
53 OH- 0.10244E-02 -2.9895 0.96157E-03 -3.0170 0.93870E+00 -0.0275
56 H2S,aq 0.38209E-09 -9.4178 0.38203E-09 -9.4179 0.99982E+00 -0.0001
Charge balance for all species = -.3726E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1128836E-10 -.1302667E-02 -.1312949E+01 0.0000
2 H2O 0.1000000E+01 0.5551036E+02 0.9999888E+06 0.0000
3 Cl- 0.1421161E-03 0.1421492E-03 0.5039379E+01 7.0997
4 SO4-- 0.2543250E-28 -.2799408E-03 -.2689030E+02 -6.7315
5 HCO3- 0.6073059E-22 0.1307872E-04 0.7979896E+00 -11.2695
6 HS- 0.3965967E-05 0.2839072E-03 0.9388936E+01 5.5454
7 H4SiO4 0.1036978E-08 0.1629499E-07 0.1566126E-02 -8.9842
8 Ca++ 0.4902057E-03 0.4961501E-03 0.1988377E+02 18.5532
9 Mg++ 0.3753479E-05 0.4394865E-05 0.1068429E+00 16.4372
10 Fe++ 0.3436475E-09 0.1602559E-05 0.8949388E-01 12.3989
11 Na+ 0.1775235E-03 0.1776259E-03 0.4083391E+01 7.1963
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1129742E+00 -.1301798E-02 -.1116724E+00 0.0000000E+00
2 H2O 0.5549837E+02 0.5547334E+02 0.2503503E-01 0.0000000E+00
3 Cl- 0.1420544E-03 0.1420544E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.1198970E-03 -.2797541E-03 0.3996511E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.5933602E-04 0.2837178E-03 -.3430538E-03 0.0000000E+00
7 H4SiO4 0.3287385E-01 0.1628412E-07 0.3287384E-01 0.0000000E+00
8 Ca++ 0.4958191E-03 0.4958191E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.5121629E-01 0.4391933E-05 0.5121190E-01 0.0000000E+00
10 Fe++ 0.4854011E-02 0.1601490E-05 0.4852410E-02 0.0000000E+00
11 Na+ 0.1775074E-03 0.1775074E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1041E-16 Mass of aqueous solution: 0.999380E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 4.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1901E-02 -2.721 0.1109 -0.955 2.200 0.4683E-01
lizardite 0.1644E-01 -1.784 4.555 0.658 90.36 1.750
magnetite 0.1599E-02 -2.796 0.3701 -0.432 7.342 0.7117E-01
troilite-low 0.5660E-04 -4.247 0.4975E-02 -2.303 0.9870E-01 0.1029E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 5.040747 g Volume = 1.868856 cm3
Porosity: 33.2456% V(tot) - V(min): 0.93074E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 4.4990000 g log = 0.6531
Original solution: 999.9993000 g
Original solution / Rock added: 222.27 (Water/Rock Ratio), log = 2.3469
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 1.4157 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.2276E-01 0.9618 0.3099E-01 0.3222E-01
CO2,gas 0.2750E-25 1.0098 0.3931E-25 0.3893E-25
CH4,gas 0.7587E-02 1.0187 0.1094E-01 0.1074E-01
H2,gas 0.9697E+00 1.0009 0.1374E+01 0.1373E+01
H2S,gas 0.2260E-08 0.9903 0.3168E-08 0.3199E-08
S2,gas 0.1462E-42 1.0000 0.2070E-42 0.2070E-42
CO,gas 0.1186E-28 1.0000 0.1679E-28 0.1679E-28
SO3,gas 0.2206E-74 1.0000 0.3123E-74 0.3123E-74
O2,gas 0.5446E-17 1.0000 0.7710E-17 0.7710E-17
SO2,gas 0.4228E-45 1.0000 0.5985E-45 0.5985E-45
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -33.22 -26.41 -8.802 0.36025E+05 -25.406
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40395E+04 -1.961
4 H2,gas 9.42 8.56 -0.86 -0.493 0.11760E+04 0.138
5 H2S,gas -6.90 -16.40 -9.50 -4.750 0.12960E+05 -8.499
6 S2,gas -6.24 -49.92 -43.68 -6.721 0.59598E+05 -42.684
7 CO,gas 5.11 -24.66 -29.77 -9.162 0.40621E+05 -28.775
8 SO3,gas 24.88 -50.63 -75.51 -18.876 0.10301E+06 -74.505
9 O2,gas 66.26 -17.11 -83.37 -55.581 0.11374E+06 -82.371
10 SO2,gas 4.15 -42.07 -46.22 -12.326 0.63061E+05 -45.223
11 HCl,gas 7.30 -14.85 -22.15 -11.076 0.30222E+05 -22.152
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 17.02 -4.66 -0.466 0.63547E+04
42 fayalite 19.91 15.81 -4.10 -0.585 0.55899E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.23 -3.34 -0.279 0.45607E+04
49 hematite 18.00 16.24 -1.76 -0.213 0.24006E+04
50 iron 24.46 20.96 -3.50 -0.737 0.47748E+04
59 magnesioferrite 36.36 32.68 -3.68 -0.301 0.50257E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.40 -3.37 -0.843 0.45996E+04
69 pyrite -24.65 -28.96 -4.31 -1.015 0.58858E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.62 -0.55 -0.202 0.75016E+03
92 wollastonite 13.43 9.57 -3.86 -0.772 0.52695E+04
93 pseudo-wollastonite 14.17 9.57 -4.60 -0.921 0.62805E+04
94 akaganeite 10.87 8.12 -2.75 -0.595 0.37514E+04
102 portlandite 22.80 18.55 -4.25 -0.850 0.57998E+04
103 tobermorite 11.34 6.47 -4.87 -1.328 0.66409E+04
106 ferrous-oxide 13.53 12.40 -1.14 -0.284 0.15491E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 4.4990000 g
New total amount of reactant added: 5.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3721E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 5.4990000
Water: Moles liquid = 0.5546E+02 kg liquid = 0.9992E+00
Moles total = 0.5550E+02 kg total = 0.9998E+00 Activity = 1.0000
Stoichiometric ionic strength = .8656544E-03 Osmotic coef. = 0.9745
True ionic strength = .1982654E-02
Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1430E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.94293E-11 -11.0255 0.88255E-11 -11.0543 0.93597E+00 -0.0287
2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000
3 Cl- 0.14304E-03 -3.8445 0.13376E-03 -3.8737 0.93510E+00 -0.0291
4 SO4-- 0.13879E-28 -28.8577 0.11217E-28 -28.9501 0.80820E+00 -0.0925
5 HCO3- 0.29425E-22 -22.5313 0.27518E-22 -22.5604 0.93519E+00 -0.0291
6 HS- 0.44340E-05 -5.3532 0.41463E-05 -5.3823 0.93511E+00 -0.0291
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.59474E-03 -3.2257 0.48033E-03 -3.3185 0.80764E+00 -0.0928
9 Mg++ 0.26399E-05 -5.5784 0.21313E-05 -5.6714 0.80736E+00 -0.0929
10 Fe++ 0.26078E-09 -9.5837 0.21056E-09 -9.6766 0.80742E+00 -0.0929
11 Na+ 0.18141E-03 -3.7413 0.16963E-03 -3.7705 0.93507E+00 -0.0292
12 HSiO3- 0.18139E-07 -7.7414 0.16962E-07 -7.7705 0.93510E+00 -0.0291
13 Ca(HSiO3)+ 0.88957E-10 -10.0508 0.83193E-10 -10.0799 0.93521E+00 -0.0291
14 Mg(HSiO3)+ 0.70191E-12 -12.1537 0.65643E-12 -12.1828 0.93521E+00 -0.0291
15 NaHSiO3,aq 0.19445E-09 -9.7112 0.19445E-09 -9.7112 0.10000E+01 0.0000
16 CH4,aq 0.13081E-04 -4.8834 0.13078E-04 -4.8835 0.99980E+00 -0.0001
17 C2H6,aq 0.82196E-19 -19.0852 0.82179E-19 -19.0852 0.99980E+00 -0.0001
26 CaCl+ 0.34976E-07 -7.4562 0.32710E-07 -7.4853 0.93521E+00 -0.0291
27 CaCl2,aq 0.19402E-11 -11.7122 0.19402E-11 -11.7122 0.10000E+01 0.0000
28 CaOH+ 0.85252E-05 -5.0693 0.79728E-05 -5.0984 0.93521E+00 -0.0291
30 HCl,aq 0.23153E-15 -15.6354 0.23153E-15 -15.6354 0.10000E+01 0.0000
35 FeCl+ 0.20778E-13 -13.6824 0.19431E-13 -13.7115 0.93521E+00 -0.0291
38 FeO,aq 0.10672E-07 -7.9718 0.10672E-07 -7.9718 0.10000E+01 0.0000
39 FeOH+ 0.12413E-07 -7.9061 0.11608E-07 -7.9352 0.93521E+00 -0.0291
40 HFeO2- 0.20547E-05 -5.6873 0.19213E-05 -5.7164 0.93510E+00 -0.0291
41 FeO+ 0.43022E-17 -17.3663 0.40234E-17 -17.3954 0.93521E+00 -0.0291
43 FeO2- 0.58578E-11 -11.2323 0.54776E-11 -11.2614 0.93510E+00 -0.0291
44 HFeO2,aq 0.19315E-12 -12.7141 0.19315E-12 -12.7141 0.10000E+01 0.0000
45 H2,aq 0.13409E-02 -2.8726 0.13407E-02 -2.8727 0.99980E+00 -0.0001
48 MgCl+ 0.22289E-09 -9.6519 0.20845E-09 -9.6810 0.93521E+00 -0.0291
49 MgOH+ 0.53556E-06 -6.2712 0.50086E-06 -6.3003 0.93521E+00 -0.0291
50 NaCl,aq 0.37812E-08 -8.4224 0.37812E-08 -8.4224 0.10000E+01 0.0000
51 NaOH,aq 0.12053E-06 -6.9189 0.12053E-06 -6.9189 0.10000E+01 0.0000
53 OH- 0.12357E-02 -2.9081 0.11555E-02 -2.9372 0.93505E+00 -0.0292
56 H2S,aq 0.35413E-09 -9.4508 0.35406E-09 -9.4509 0.99980E+00 -0.0001
Charge balance for all species = -.3712E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.9429339E-11 -.1586360E-02 -.1598867E+01 0.0000
2 H2O 0.1000000E+01 0.5551085E+02 0.9999890E+06 0.0000
3 Cl- 0.1430387E-03 0.1430776E-03 0.5072249E+01 7.1806
4 SO4-- 0.1387858E-28 -.3483157E-03 -.3345790E+02 -6.8416
5 HCO3- 0.2942454E-22 0.1308064E-04 0.7980994E+00 -11.5061
6 HS- 0.4433996E-05 0.3527500E-03 0.1166550E+02 5.6719
7 H4SiO4 0.1036965E-08 0.1945990E-07 0.1870292E-02 -8.9842
8 Ca++ 0.5947395E-03 0.6032998E-03 0.2417770E+02 18.7901
9 Mg++ 0.2639875E-05 0.3175660E-05 0.7720235E-01 16.4372
10 Fe++ 0.2607794E-09 0.2078012E-05 0.1160443E+00 12.4319
11 Na+ 0.1814061E-03 0.1815306E-03 0.4173120E+01 7.2838
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1380880E+00 -.1585070E-02 -.1365030E+00 0.0000000E+00
2 H2O 0.5549632E+02 0.5546571E+02 0.3060913E-01 0.0000000E+00
3 Cl- 0.1429613E-03 0.1429613E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.1408777E-03 -.3480324E-03 0.4889101E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.7252473E-04 0.3524631E-03 -.4249879E-03 0.0000000E+00
7 H4SiO4 0.4018078E-01 0.1944408E-07 0.4018076E-01 0.0000000E+00
8 Ca++ 0.6028091E-03 0.6028091E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.6260022E-01 0.3173078E-05 0.6259705E-01 0.0000000E+00
10 Fe++ 0.5932920E-02 0.2076322E-05 0.5930844E-02 0.0000000E+00
11 Na+ 0.1813830E-03 0.1813830E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.6939E-17 Mass of aqueous solution: 0.999242E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 5.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.2326E-02 -2.633 0.1357 -0.868 2.202 0.5729E-01
lizardite 0.2009E-01 -1.697 5.567 0.746 90.36 2.139
magnetite 0.1956E-02 -2.709 0.4527 -0.344 7.348 0.8706E-01
troilite-low 0.6392E-04 -4.194 0.5619E-02 -2.250 0.9120E-01 0.1162E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 6.161225 g Volume = 2.284284 cm3
Porosity: 28.6072% V(tot) - V(min): 0.91532E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 5.4990000 g log = 0.7403
Original solution: 999.9993000 g
Original solution / Rock added: 181.85 (Water/Rock Ratio), log = 2.2597
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 1.7673 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.1841E-01 0.9524 0.3099E-01 0.3254E-01
CO2,gas 0.8823E-26 1.0126 0.1579E-25 0.1559E-25
CH4,gas 0.6049E-02 1.0237 0.1094E-01 0.1069E-01
H2,gas 0.9755E+00 1.0012 0.1726E+01 0.1724E+01
H2S,gas 0.1682E-08 0.9879 0.2936E-08 0.2972E-08
S2,gas 0.6375E-43 1.0000 0.1127E-42 0.1127E-42
CO,gas 0.4794E-29 1.0000 0.8473E-29 0.8473E-29
SO3,gas 0.6578E-75 1.0000 0.1162E-74 0.1162E-74
O2,gas 0.2765E-17 1.0000 0.4886E-17 0.4886E-17
SO2,gas 0.1583E-45 1.0000 0.2798E-45 0.2798E-45
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -33.61 -26.80 -8.934 0.36565E+05 -25.802
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40394E+04 -1.961
4 H2,gas 9.42 8.66 -0.76 -0.436 0.10409E+04 0.237
5 H2S,gas -6.90 -16.44 -9.53 -4.766 0.13005E+05 -8.532
6 S2,gas -6.24 -50.18 -43.95 -6.761 0.59958E+05 -42.948
7 CO,gas 5.11 -24.96 -30.07 -9.253 0.41027E+05 -29.072
8 SO3,gas 24.88 -51.06 -75.93 -18.984 0.10360E+06 -74.935
9 O2,gas 66.26 -17.31 -83.57 -55.713 0.11401E+06 -82.569
10 SO2,gas 4.15 -42.40 -46.55 -12.414 0.63512E+05 -45.553
11 HCl,gas 7.30 -14.93 -22.23 -11.115 0.30329E+05 -22.231
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 17.26 -4.42 -0.442 0.60316E+04
42 fayalite 19.91 15.88 -4.03 -0.576 0.54998E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.33 -3.24 -0.270 0.44256E+04
49 hematite 18.00 16.21 -1.79 -0.217 0.24456E+04
50 iron 24.46 21.09 -3.37 -0.709 0.45946E+04
59 magnesioferrite 36.36 32.65 -3.72 -0.303 0.50707E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.43 -3.34 -0.835 0.45546E+04
69 pyrite -24.65 -29.10 -4.45 -1.046 0.60660E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.63 -0.57 -0.208 0.77255E+03
91 walstromite 14.76 9.81 -4.95 -0.990 0.67555E+04
92 wollastonite 13.43 9.81 -3.63 -0.725 0.49465E+04
93 pseudo-wollastonite 14.17 9.81 -4.37 -0.873 0.59574E+04
94 akaganeite 10.87 8.10 -2.77 -0.598 0.37739E+04
102 portlandite 22.80 18.79 -4.01 -0.803 0.54767E+04
103 tobermorite 11.34 6.67 -4.67 -1.274 0.63718E+04
106 ferrous-oxide 13.53 12.43 -1.10 -0.276 0.15041E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 5.4990000 g
New total amount of reactant added: 6.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3721E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 6.4990000
Water: Moles liquid = 0.5545E+02 kg liquid = 0.9990E+00
Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000
Stoichiometric ionic strength = .9795697E-03 Osmotic coef. = 0.9738
True ionic strength = .2299875E-02
Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1439E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.81056E-11 -11.0912 0.75607E-11 -11.1214 0.93277E+00 -0.0302
2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000
3 Cl- 0.14396E-03 -3.8418 0.13414E-03 -3.8724 0.93178E+00 -0.0307
4 SO4-- 0.85789E-29 -29.0666 0.68372E-29 -29.1651 0.79698E+00 -0.0986
5 HCO3- 0.16406E-22 -22.7850 0.15289E-22 -22.8156 0.93188E+00 -0.0306
6 HS- 0.48826E-05 -5.3114 0.45495E-05 -5.3420 0.93179E+00 -0.0307
7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.69887E-03 -3.1556 0.55655E-03 -3.2545 0.79635E+00 -0.0989
9 Mg++ 0.19650E-05 -5.7066 0.15642E-05 -5.8057 0.79604E+00 -0.0991
10 Fe++ 0.20650E-09 -9.6851 0.16439E-09 -9.7841 0.79611E+00 -0.0990
11 Na+ 0.18529E-03 -3.7321 0.17264E-03 -3.7629 0.93174E+00 -0.0307
12 HSiO3- 0.21249E-07 -7.6727 0.19799E-07 -7.7034 0.93178E+00 -0.0307
13 Ca(HSiO3)+ 0.12074E-09 -9.9181 0.11252E-09 -9.9488 0.93189E+00 -0.0306
14 Mg(HSiO3)+ 0.60345E-12 -12.2194 0.56235E-12 -12.2500 0.93189E+00 -0.0306
15 NaHSiO3,aq 0.23102E-09 -9.6364 0.23102E-09 -9.6364 0.10000E+01 0.0000
16 CH4,aq 0.13083E-04 -4.8833 0.13080E-04 -4.8834 0.99977E+00 -0.0001
17 C2H6,aq 0.68289E-19 -19.1657 0.68273E-19 -19.1658 0.99977E+00 -0.0001
26 CaCl+ 0.40786E-07 -7.3895 0.38008E-07 -7.4201 0.93189E+00 -0.0306
27 CaCl2,aq 0.22610E-11 -11.6457 0.22610E-11 -11.6457 0.10000E+01 0.0000
28 CaOH+ 0.11571E-04 -4.9366 0.10783E-04 -4.9673 0.93189E+00 -0.0306
30 HCl,aq 0.19891E-15 -15.7013 0.19891E-15 -15.7013 0.10000E+01 0.0000
35 FeCl+ 0.16327E-13 -13.7871 0.15215E-13 -13.8177 0.93189E+00 -0.0306
38 FeO,aq 0.11353E-07 -7.9449 0.11353E-07 -7.9449 0.10000E+01 0.0000
39 FeOH+ 0.11352E-07 -7.9449 0.10579E-07 -7.9755 0.93189E+00 -0.0306
40 HFeO2- 0.25606E-05 -5.5917 0.23859E-05 -5.6223 0.93178E+00 -0.0307
41 FeO+ 0.35860E-17 -17.4454 0.33418E-17 -17.4760 0.93189E+00 -0.0306
43 FeO2- 0.66531E-11 -11.1770 0.61992E-11 -11.2077 0.93178E+00 -0.0307
44 HFeO2,aq 0.18727E-12 -12.7275 0.18727E-12 -12.7275 0.10000E+01 0.0000
45 H2,aq 0.16145E-02 -2.7920 0.16141E-02 -2.7921 0.99977E+00 -0.0001
48 MgCl+ 0.16463E-09 -9.7835 0.15342E-09 -9.8141 0.93189E+00 -0.0306
49 MgOH+ 0.46044E-06 -6.3368 0.42908E-06 -6.3675 0.93189E+00 -0.0306
50 NaCl,aq 0.38594E-08 -8.4135 0.38594E-08 -8.4135 0.10000E+01 0.0000
51 NaOH,aq 0.14320E-06 -6.8441 0.14320E-06 -6.8441 0.10000E+01 0.0000
53 OH- 0.14476E-02 -2.8393 0.13488E-02 -2.8701 0.93171E+00 -0.0307
56 H2S,aq 0.33289E-09 -9.4777 0.33281E-09 -9.4778 0.99977E+00 -0.0001
Charge balance for all species = -.3728E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.8105611E-11 -.1871151E-02 -.1885886E+01 0.0000
2 H2O 0.1000000E+01 0.5551134E+02 0.9999891E+06 0.0000
3 Cl- 0.1439615E-03 0.1440064E-03 0.5105129E+01 7.2490
4 SO4-- 0.8578875E-29 -.4167064E-03 -.4002690E+02 -6.9222
5 HCO3- 0.1640647E-22 0.1308255E-04 0.7982092E+00 -11.6942
6 HS- 0.4882575E-05 0.4215893E-03 0.1394190E+02 5.7794
7 H4SiO4 0.1036952E-08 0.2263814E-07 0.2175734E-02 -8.9842
8 Ca++ 0.6988686E-03 0.7104808E-03 0.2847282E+02 18.9884
9 Mg++ 0.1964976E-05 0.2425577E-05 0.5896684E-01 16.4372
10 Fe++ 0.2064965E-09 0.2583507E-05 0.1442718E+00 12.4588
11 Na+ 0.1852892E-03 0.1854365E-03 0.4262874E+01 7.3586
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1632019E+00 -.1869356E-02 -.1613325E+00 0.0000000E+00
2 H2O 0.5549427E+02 0.5545809E+02 0.3618225E-01 0.0000000E+00
3 Cl- 0.1438682E-03 0.1438682E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.1618585E-03 -.4163066E-03 0.5781651E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.8571344E-04 0.4211848E-03 -.5068983E-03 0.0000000E+00
7 H4SiO4 0.4748770E-01 0.2261642E-07 0.4748768E-01 0.0000000E+00
8 Ca++ 0.7097992E-03 0.7097992E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.7398415E-01 0.2423250E-05 0.7398173E-01 0.0000000E+00
10 Fe++ 0.7011829E-02 0.2581028E-05 0.7009248E-02 0.0000000E+00
11 Na+ 0.1852586E-03 0.1852586E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2255E-16 Mass of aqueous solution: 0.999105E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 6.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.2750E-02 -2.561 0.1604 -0.795 2.203 0.6774E-01
lizardite 0.2374E-01 -1.624 6.580 0.818 90.36 2.528
magnetite 0.2313E-02 -2.636 0.5354 -0.271 7.352 0.1030
troilite-low 0.7127E-04 -4.147 0.6265E-02 -2.203 0.8603E-01 0.1296E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 7.281673 g Volume = 2.699700 cm3
Porosity: 25.0000% V(tot) - V(min): 0.89990E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 6.4990000 g log = 0.8128
Original solution: 999.9993000 g
Original solution / Rock added: 153.87 (Water/Rock Ratio), log = 2.1872
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 2.1187 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.1551E-01 0.9431 0.3099E-01 0.3286E-01
CO2,gas 0.3493E-26 1.0155 0.7515E-26 0.7400E-26
CH4,gas 0.5021E-02 1.0288 0.1094E-01 0.1064E-01
H2,gas 0.9795E+00 1.0014 0.2078E+01 0.2075E+01
H2S,gas 0.1322E-08 0.9855 0.2760E-08 0.2800E-08
S2,gas 0.3241E-43 1.0000 0.6868E-43 0.6868E-43
CO,gas 0.2292E-29 1.0000 0.4855E-29 0.4855E-29
SO3,gas 0.2455E-75 1.0000 0.5201E-75 0.5201E-75
O2,gas 0.1591E-17 1.0000 0.3371E-17 0.3371E-17
SO2,gas 0.7114E-46 1.0000 0.1507E-45 0.1507E-45
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -33.94 -27.12 -9.041 0.37005E+05 -26.124
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40394E+04 -1.961
4 H2,gas 9.42 8.74 -0.68 -0.390 0.93090E+03 0.318
5 H2S,gas -6.90 -16.46 -9.56 -4.780 0.13041E+05 -8.559
6 S2,gas -6.24 -50.40 -44.16 -6.794 0.60251E+05 -43.163
7 CO,gas 5.11 -25.20 -30.31 -9.327 0.41357E+05 -29.314
8 SO3,gas 24.88 -51.41 -76.28 -19.071 0.10407E+06 -75.284
9 O2,gas 66.26 -17.47 -83.73 -55.820 0.11423E+06 -82.730
10 SO2,gas 4.15 -42.67 -46.82 -12.486 0.63878E+05 -45.822
11 HCl,gas 7.30 -14.99 -22.30 -11.148 0.30419E+05 -22.297
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 17.46 -4.22 -0.422 0.57611E+04
42 fayalite 19.91 15.93 -3.98 -0.568 0.54265E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.41 -3.16 -0.264 0.43156E+04
49 hematite 18.00 16.18 -1.82 -0.221 0.24823E+04
50 iron 24.46 21.19 -3.26 -0.686 0.44480E+04
59 magnesioferrite 36.36 32.62 -3.74 -0.306 0.51074E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.46 -3.31 -0.828 0.45179E+04
69 pyrite -24.65 -29.20 -4.55 -1.071 0.62126E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.65 -0.58 -0.213 0.79077E+03
91 walstromite 14.76 10.00 -4.75 -0.951 0.64849E+04
92 wollastonite 13.43 10.00 -3.43 -0.685 0.46759E+04
93 pseudo-wollastonite 14.17 10.00 -4.17 -0.834 0.56868E+04
94 akaganeite 10.87 8.09 -2.78 -0.601 0.37922E+04
102 portlandite 22.80 18.99 -3.82 -0.763 0.52061E+04
103 tobermorite 11.34 6.83 -4.51 -1.229 0.61464E+04
106 ferrous-oxide 13.53 12.46 -1.08 -0.269 0.14674E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 6.4990000 g
New total amount of reactant added: 7.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3719E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 7.4990000
Water: Moles liquid = 0.5545E+02 kg liquid = 0.9989E+00
Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000
Stoichiometric ionic strength = .1094073E-02 Osmotic coef. = 0.9729
True ionic strength = .2617073E-02
Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1448E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.71159E-11 -11.1478 0.66166E-11 -11.1794 0.92983E+00 -0.0316
2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000
3 Cl- 0.14488E-03 -3.8390 0.13456E-03 -3.8711 0.92871E+00 -0.0321
4 SO4-- 0.57583E-29 -29.2397 0.45304E-29 -29.3439 0.78676E+00 -0.1042
5 HCO3- 0.10057E-22 -22.9975 0.93416E-23 -23.0296 0.92882E+00 -0.0321
6 HS- 0.53130E-05 -5.2747 0.49343E-05 -5.3068 0.92872E+00 -0.0321
7 H4SiO4 0.10369E-08 -8.9842 0.10369E-08 -8.9842 0.10000E+01 0.0000
8 Ca++ 0.80261E-03 -3.0955 0.63090E-03 -3.2000 0.78606E+00 -0.1045
9 Mg++ 0.15247E-05 -5.8168 0.11980E-05 -5.9216 0.78571E+00 -0.1047
10 Fe++ 0.16881E-09 -9.7726 0.13265E-09 -9.8773 0.78579E+00 -0.1047
11 Na+ 0.18917E-03 -3.7231 0.17568E-03 -3.7553 0.92866E+00 -0.0321
12 HSiO3- 0.24361E-07 -7.6133 0.22624E-07 -7.6454 0.92871E+00 -0.0321
13 Ca(HSiO3)+ 0.15691E-09 -9.8043 0.14575E-09 -9.8364 0.92884E+00 -0.0321
14 Mg(HSiO3)+ 0.52984E-12 -12.2759 0.49214E-12 -12.3079 0.92884E+00 -0.0321
15 NaHSiO3,aq 0.26862E-09 -9.5709 0.26862E-09 -9.5709 0.10000E+01 0.0000
16 CH4,aq 0.13084E-04 -4.8832 0.13081E-04 -4.8834 0.99974E+00 -0.0001
17 C2H6,aq 0.58409E-19 -19.2335 0.58395E-19 -19.2336 0.99974E+00 -0.0001
26 CaCl+ 0.46531E-07 -7.3323 0.43220E-07 -7.3643 0.92884E+00 -0.0321
27 CaCl2,aq 0.25789E-11 -11.5886 0.25789E-11 -11.5886 0.10000E+01 0.0000
28 CaOH+ 0.15038E-04 -4.8228 0.13968E-04 -4.8549 0.92884E+00 -0.0321
30 HCl,aq 0.17462E-15 -15.7579 0.17462E-15 -15.7579 0.10000E+01 0.0000
35 FeCl+ 0.13258E-13 -13.8775 0.12315E-13 -13.9096 0.92884E+00 -0.0321
38 FeO,aq 0.11961E-07 -7.9222 0.11961E-07 -7.9222 0.10000E+01 0.0000
39 FeOH+ 0.10502E-07 -7.9787 0.97542E-08 -8.0108 0.92884E+00 -0.0321
40 HFeO2- 0.30928E-05 -5.5096 0.28723E-05 -5.5418 0.92871E+00 -0.0321
41 FeO+ 0.30675E-17 -17.5132 0.28492E-17 -17.5453 0.92884E+00 -0.0321
43 FeO2- 0.74311E-11 -11.1289 0.69013E-11 -11.1611 0.92871E+00 -0.0321
44 HFeO2,aq 0.18244E-12 -12.7389 0.18244E-12 -12.7389 0.10000E+01 0.0000
45 H2,aq 0.18881E-02 -2.7240 0.18876E-02 -2.7241 0.99974E+00 -0.0001
48 MgCl+ 0.12689E-09 -9.8966 0.11787E-09 -9.9286 0.92884E+00 -0.0321
49 MgOH+ 0.40427E-06 -6.3933 0.37550E-06 -6.4254 0.92884E+00 -0.0321
50 NaCl,aq 0.39395E-08 -8.4046 0.39395E-08 -8.4046 0.10000E+01 0.0000
51 NaOH,aq 0.16651E-06 -6.7786 0.16651E-06 -6.7786 0.10000E+01 0.0000
53 OH- 0.16596E-02 -2.7800 0.15412E-02 -2.8121 0.92864E+00 -0.0322
56 H2S,aq 0.31597E-09 -9.5004 0.31589E-09 -9.5005 0.99974E+00 -0.0001
Charge balance for all species = -.3720E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.7115942E-11 -.2156599E-02 -.2173564E+01 0.0000
2 H2O 0.1000000E+01 0.5551183E+02 0.9999893E+06 0.0000
3 Cl- 0.1448847E-03 0.1449353E-03 0.5138017E+01 7.3083
4 SO4-- 0.5758297E-29 -.4851134E-03 -.4659736E+02 -6.9851
5 HCO3- 0.1005750E-22 0.1308446E-04 0.7983191E+00 -11.8502
6 HS- 0.5313020E-05 0.4904267E-03 0.1621821E+02 5.8726
7 H4SiO4 0.1036939E-08 0.2582359E-07 0.2481863E-02 -8.9842
8 Ca++ 0.8026086E-03 0.8176931E-03 0.3276911E+02 19.1587
9 Mg++ 0.1524694E-05 0.1929092E-05 0.4689667E-01 16.4372
10 Fe++ 0.1688077E-09 0.3115456E-05 0.1739762E+00 12.4814
11 Na+ 0.1891728E-03 0.1893435E-03 0.4352652E+01 7.4241
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1883157E+00 -.2154215E-02 -.1861615E+00 0.0000000E+00
2 H2O 0.5549222E+02 0.5545046E+02 0.4175481E-01 0.0000000E+00
3 Cl- 0.1447751E-03 0.1447751E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.1828393E-03 -.4845771E-03 0.6674164E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.9890216E-04 0.4898846E-03 -.5887867E-03 0.0000000E+00
7 H4SiO4 0.5479462E-01 0.2579504E-07 0.5479460E-01 0.0000000E+00
8 Ca++ 0.8167892E-03 0.8167892E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.8536808E-01 0.1926960E-05 0.8536615E-01 0.0000000E+00
10 Fe++ 0.8090738E-02 0.3112012E-05 0.8087626E-02 0.0000000E+00
11 Na+ 0.1891342E-03 0.1891342E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.998967E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 7.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.3174E-02 -2.498 0.1852 -0.732 2.204 0.7819E-01
lizardite 0.2740E-01 -1.562 7.592 0.880 90.36 2.917
magnetite 0.2670E-02 -2.574 0.6180 -0.209 7.356 0.1189
troilite-low 0.7863E-04 -4.104 0.6912E-02 -2.160 0.8226E-01 0.1430E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 8.402105 g Volume = 3.115110 cm3
Porosity: 22.1145% V(tot) - V(min): 0.88449E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 7.4990000 g log = 0.8750
Original solution: 999.9993000 g
Original solution / Rock added: 133.35 (Water/Rock Ratio), log = 2.1250
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 2.4700 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.1344E-01 0.9338 0.3099E-01 0.3319E-01
CO2,gas 0.1597E-26 1.0187 0.4018E-26 0.3945E-26
CH4,gas 0.4286E-02 1.0340 0.1095E-01 0.1059E-01
H2,gas 0.9823E+00 1.0016 0.2430E+01 0.2426E+01
H2S,gas 0.1079E-08 0.9831 0.2619E-08 0.2664E-08
S2,gas 0.1832E-43 1.0000 0.4524E-43 0.4524E-43
CO,gas 0.1229E-29 1.0000 0.3036E-29 0.3036E-29
SO3,gas 0.1068E-75 1.0000 0.2639E-75 0.2639E-75
O2,gas 0.9979E-18 1.0000 0.2465E-17 0.2465E-17
SO2,gas 0.3621E-46 1.0000 0.8945E-46 0.8945E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.24235E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -34.21 -27.40 -9.132 0.37376E+05 -26.396
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40393E+04 -1.961
4 H2,gas 9.42 8.80 -0.61 -0.351 0.83816E+03 0.386
5 H2S,gas -6.90 -16.49 -9.58 -4.791 0.13072E+05 -8.582
6 S2,gas -6.24 -50.58 -44.34 -6.822 0.60499E+05 -43.344
7 CO,gas 5.11 -25.40 -30.52 -9.390 0.41635E+05 -29.518
8 SO3,gas 24.88 -51.70 -76.58 -19.145 0.10447E+06 -75.579
9 O2,gas 66.26 -17.61 -83.87 -55.911 0.11442E+06 -82.866
10 SO2,gas 4.15 -42.90 -47.05 -12.546 0.64187E+05 -46.048
11 HCl,gas 7.30 -15.05 -22.35 -11.177 0.30496E+05 -22.353
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 17.63 -4.05 -0.405 0.55287E+04
42 fayalite 19.91 15.98 -3.93 -0.562 0.53647E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.48 -3.10 -0.258 0.42229E+04
49 hematite 18.00 16.16 -1.84 -0.223 0.25132E+04
50 iron 24.46 21.29 -3.17 -0.667 0.43243E+04
59 magnesioferrite 36.36 32.60 -3.77 -0.307 0.51383E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.48 -3.29 -0.822 0.44870E+04
69 pyrite -24.65 -29.29 -4.64 -1.093 0.63363E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.66 -0.59 -0.217 0.80614E+03
91 walstromite 14.76 10.17 -4.58 -0.917 0.62526E+04
92 wollastonite 13.43 10.17 -3.26 -0.651 0.44435E+04
93 pseudo-wollastonite 14.17 10.17 -4.00 -0.800 0.54545E+04
94 akaganeite 10.87 8.08 -2.79 -0.603 0.38077E+04
102 portlandite 22.80 19.16 -3.65 -0.729 0.49738E+04
103 tobermorite 11.34 6.97 -4.36 -1.191 0.59529E+04
106 ferrous-oxide 13.53 12.48 -1.05 -0.263 0.14365E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 7.4990000 g
New total amount of reactant added: 8.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3719E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 8.4990000
Water: Moles liquid = 0.5544E+02 kg liquid = 0.9987E+00
Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000
Stoichiometric ionic strength = .1208951E-02 Osmotic coef. = 0.9721
True ionic strength = .2933975E-02
Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1457E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.63482E-11 -11.1974 0.58854E-11 -11.2302 0.92710E+00 -0.0329
2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000
3 Cl- 0.14581E-03 -3.8362 0.13500E-03 -3.8697 0.92586E+00 -0.0335
4 SO4-- 0.40976E-29 -29.3875 0.31853E-29 -29.4968 0.77735E+00 -0.1094
5 HCO3- 0.66012E-23 -23.1804 0.61126E-23 -23.2138 0.92598E+00 -0.0334
6 HS- 0.57272E-05 -5.2421 0.53027E-05 -5.2755 0.92587E+00 -0.0334
7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.90597E-03 -3.0429 0.70357E-03 -3.1527 0.77659E+00 -0.1098
9 Mg++ 0.12211E-05 -5.9132 0.94783E-06 -6.0233 0.77620E+00 -0.1100
10 Fe++ 0.14143E-09 -9.8495 0.10979E-09 -9.9594 0.77629E+00 -0.1100
11 Na+ 0.19306E-03 -3.7143 0.17873E-03 -3.7478 0.92581E+00 -0.0335
12 HSiO3- 0.27471E-07 -7.5611 0.25435E-07 -7.5946 0.92586E+00 -0.0335
13 Ca(HSiO3)+ 0.19733E-09 -9.7048 0.18273E-09 -9.7382 0.92600E+00 -0.0334
14 Mg(HSiO3)+ 0.47273E-12 -12.3254 0.43775E-12 -12.3588 0.92600E+00 -0.0334
15 NaHSiO3,aq 0.30725E-09 -9.5125 0.30725E-09 -9.5125 0.10000E+01 0.0000
16 CH4,aq 0.13086E-04 -4.8832 0.13083E-04 -4.8833 0.99972E+00 -0.0001
17 C2H6,aq 0.51030E-19 -19.2922 0.51015E-19 -19.2923 0.99972E+00 -0.0001
26 CaCl+ 0.52220E-07 -7.2822 0.48356E-07 -7.3155 0.92600E+00 -0.0334
27 CaCl2,aq 0.28949E-11 -11.5384 0.28949E-11 -11.5384 0.10000E+01 0.0000
28 CaOH+ 0.18911E-04 -4.7233 0.17512E-04 -4.7567 0.92600E+00 -0.0334
30 HCl,aq 0.15583E-15 -15.8074 0.15583E-15 -15.8074 0.10000E+01 0.0000
35 FeCl+ 0.11043E-13 -13.9569 0.10226E-13 -13.9903 0.92600E+00 -0.0334
38 FeO,aq 0.12513E-07 -7.9026 0.12513E-07 -7.9026 0.10000E+01 0.0000
39 FeOH+ 0.98020E-08 -8.0087 0.90767E-08 -8.0421 0.92600E+00 -0.0334
40 HFeO2- 0.36487E-05 -5.4379 0.33782E-05 -5.4713 0.92586E+00 -0.0335
41 FeO+ 0.26758E-17 -17.5725 0.24778E-17 -17.6059 0.92600E+00 -0.0334
43 FeO2- 0.81931E-11 -11.0866 0.75857E-11 -11.1200 0.92586E+00 -0.0335
44 HFeO2,aq 0.17837E-12 -12.7487 0.17837E-12 -12.7487 0.10000E+01 0.0000
45 H2,aq 0.21618E-02 -2.6652 0.21612E-02 -2.6653 0.99972E+00 -0.0001
48 MgCl+ 0.10104E-09 -9.9955 0.93561E-10 -10.0289 0.92600E+00 -0.0334
49 MgOH+ 0.36070E-06 -6.4429 0.33401E-06 -6.4762 0.92600E+00 -0.0334
50 NaCl,aq 0.40212E-08 -8.3956 0.40212E-08 -8.3956 0.10000E+01 0.0000
51 NaOH,aq 0.19045E-06 -6.7202 0.19045E-06 -6.7202 0.10000E+01 0.0000
53 OH- 0.18716E-02 -2.7278 0.17327E-02 -2.7613 0.92579E+00 -0.0335
56 H2S,aq 0.30204E-09 -9.5199 0.30195E-09 -9.5201 0.99972E+00 -0.0001
Charge balance for all species = -.3721E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.6348156E-11 -.2442490E-02 -.2461682E+01 0.0000
2 H2O 0.1000000E+01 0.5551232E+02 0.9999894E+06 0.0000
3 Cl- 0.1458083E-03 0.1458646E-03 0.5170915E+01 7.3606
4 SO4-- 0.4097620E-29 -.5535371E-03 -.5316931E+02 -7.0364
5 HCO3- 0.6601188E-23 0.1308638E-04 0.7984290E+00 -11.9835
6 HS- 0.5727189E-05 0.5592646E-03 0.1849449E+02 5.9547
7 H4SiO4 0.1036927E-08 0.2901331E-07 0.2788398E-02 -8.9843
8 Ca++ 0.9059732E-03 0.9249369E-03 0.3706659E+02 19.3078
9 Mg++ 0.1221103E-05 0.1581902E-05 0.3845606E-01 16.4372
10 Fe++ 0.1414320E-09 0.3671181E-05 0.2050077E+00 12.5010
11 Na+ 0.1930569E-03 0.1932517E-03 0.4442455E+01 7.4824
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2134296E+00 -.2439433E-02 -.2109901E+00 0.0000000E+00
2 H2O 0.5549017E+02 0.5544284E+02 0.4732703E-01 0.0000000E+00
3 Cl- 0.1456820E-03 0.1456820E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2038201E-03 -.5528442E-03 0.7566643E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1120909E-03 0.5585646E-03 -.6706554E-03 0.0000000E+00
7 H4SiO4 0.6210155E-01 0.2897700E-07 0.6210152E-01 0.0000000E+00
8 Ca++ 0.9237792E-03 0.9237792E-03 0.0000000E+00 0.0000000E+00
9 Mg++ 0.9675201E-01 0.1579922E-05 0.9675043E-01 0.0000000E+00
10 Fe++ 0.9169647E-02 0.3666586E-05 0.9165981E-02 0.0000000E+00
11 Na+ 0.1930098E-03 0.1930098E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.998830E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 8.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.3598E-02 -2.444 0.2099 -0.678 2.204 0.8863E-01
lizardite 0.3105E-01 -1.508 8.604 0.935 90.36 3.306
magnetite 0.3027E-02 -2.519 0.7007 -0.154 7.358 0.1347
troilite-low 0.8601E-04 -4.065 0.7561E-02 -2.121 0.7940E-01 0.1564E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 9.522526 g Volume = 3.530516 cm3
Porosity: 19.7537% V(tot) - V(min): 0.86908E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 8.4990000 g log = 0.9294
Original solution: 999.9993000 g
Original solution / Rock added: 117.66 (Water/Rock Ratio), log = 2.0706
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 2.8213 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.1188E-01 0.9246 0.3099E-01 0.3352E-01
CO2,gas 0.8112E-27 1.0219 0.2339E-26 0.2289E-26
CH4,gas 0.3733E-02 1.0393 0.1095E-01 0.1053E-01
H2,gas 0.9844E+00 1.0019 0.2782E+01 0.2777E+01
H2S,gas 0.9049E-09 0.9807 0.2504E-08 0.2553E-08
S2,gas 0.1118E-43 1.0000 0.3153E-43 0.3153E-43
CO,gas 0.7171E-30 1.0000 0.2023E-29 0.2023E-29
SO3,gas 0.5204E-76 1.0000 0.1468E-75 0.1468E-75
O2,gas 0.6664E-18 1.0000 0.1880E-17 0.1880E-17
SO2,gas 0.2019E-46 1.0000 0.5697E-46 0.5697E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.14541E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -34.44 -27.63 -9.210 0.37697E+05 -26.631
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40392E+04 -1.961
4 H2,gas 9.42 8.86 -0.56 -0.317 0.75797E+03 0.444
5 H2S,gas -6.90 -16.51 -9.60 -4.801 0.13099E+05 -8.601
6 S2,gas -6.24 -50.74 -44.50 -6.846 0.60712E+05 -43.501
7 CO,gas 5.11 -25.58 -30.69 -9.444 0.41875E+05 -29.694
8 SO3,gas 24.88 -51.96 -76.83 -19.208 0.10482E+06 -75.833
9 O2,gas 66.26 -17.73 -83.98 -55.989 0.11458E+06 -82.984
10 SO2,gas 4.15 -43.09 -47.24 -12.598 0.64455E+05 -46.244
11 HCl,gas 7.30 -15.10 -22.40 -11.201 0.30563E+05 -22.403
17 andradite 51.87 47.11 -4.76 -0.247 0.64928E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 17.78 -3.90 -0.390 0.53254E+04
42 fayalite 19.91 16.02 -3.89 -0.556 0.53112E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.53 -3.04 -0.253 0.41427E+04
49 hematite 18.00 16.14 -1.86 -0.226 0.25399E+04
50 iron 24.46 21.36 -3.09 -0.651 0.42174E+04
59 magnesioferrite 36.36 32.58 -3.79 -0.309 0.51650E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.50 -3.27 -0.817 0.44603E+04
69 pyrite -24.65 -29.37 -4.72 -1.111 0.64432E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.67 -0.60 -0.221 0.81942E+03
91 walstromite 14.76 10.32 -4.43 -0.887 0.60492E+04
92 wollastonite 13.43 10.32 -3.11 -0.622 0.42402E+04
93 pseudo-wollastonite 14.17 10.32 -3.85 -0.770 0.52511E+04
94 akaganeite 10.87 8.07 -2.80 -0.606 0.38211E+04
102 portlandite 22.80 19.31 -3.50 -0.699 0.47704E+04
103 tobermorite 11.34 7.10 -4.24 -1.157 0.57835E+04
106 ferrous-oxide 13.53 12.50 -1.03 -0.258 0.14097E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 8.4990000 g
New total amount of reactant added: 9.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3717E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 9.4990000
Water: Moles liquid = 0.5543E+02 kg liquid = 0.9986E+00
Moles total = 0.5549E+02 kg total = 0.9996E+00 Activity = 1.0000
Stoichiometric ionic strength = .1324088E-02 Osmotic coef. = 0.9712
True ionic strength = .3250447E-02
Chg. balance for total moles = -.3717E-13 Max. difference allowed = 0.1466E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.57351E-11 -11.2415 0.53024E-11 -11.2755 0.92455E+00 -0.0341
2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000
3 Cl- 0.14673E-03 -3.8335 0.13546E-03 -3.8682 0.92319E+00 -0.0347
4 SO4-- 0.30457E-29 -29.5163 0.23410E-29 -29.6306 0.76863E+00 -0.1143
5 HCO3- 0.45618E-23 -23.3409 0.42120E-23 -23.3755 0.92333E+00 -0.0346
6 HS- 0.61269E-05 -5.2128 0.56564E-05 -5.2475 0.92321E+00 -0.0347
7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.10090E-02 -2.9961 0.77469E-03 -3.1109 0.76780E+00 -0.1148
9 Mg++ 0.10026E-05 -5.9989 0.76935E-06 -6.1139 0.76739E+00 -0.1150
10 Fe++ 0.12083E-09 -9.9178 0.92731E-10 -10.0328 0.76748E+00 -0.1149
11 Na+ 0.19694E-03 -3.7057 0.18180E-03 -3.7404 0.92313E+00 -0.0347
12 HSiO3- 0.30580E-07 -7.5146 0.28231E-07 -7.5493 0.92319E+00 -0.0347
13 Ca(HSiO3)+ 0.24186E-09 -9.6164 0.22332E-09 -9.6511 0.92335E+00 -0.0346
14 Mg(HSiO3)+ 0.42713E-12 -12.3694 0.39439E-12 -12.4041 0.92335E+00 -0.0346
15 NaHSiO3,aq 0.34688E-09 -9.4598 0.34688E-09 -9.4598 0.10000E+01 0.0000
16 CH4,aq 0.13088E-04 -4.8831 0.13084E-04 -4.8833 0.99969E+00 -0.0001
17 C2H6,aq 0.45307E-19 -19.3438 0.45293E-19 -19.3440 0.99969E+00 -0.0001
26 CaCl+ 0.57863E-07 -7.2376 0.53428E-07 -7.2722 0.92335E+00 -0.0346
27 CaCl2,aq 0.32095E-11 -11.4936 0.32095E-11 -11.4936 0.10000E+01 0.0000
28 CaOH+ 0.23179E-04 -4.6349 0.21402E-04 -4.6695 0.92335E+00 -0.0346
30 HCl,aq 0.14088E-15 -15.8512 0.14088E-15 -15.8512 0.10000E+01 0.0000
35 FeCl+ 0.93864E-14 -14.0275 0.86669E-14 -14.0621 0.92335E+00 -0.0346
38 FeO,aq 0.13020E-07 -7.8854 0.13020E-07 -7.8854 0.10000E+01 0.0000
39 FeOH+ 0.92154E-08 -8.0355 0.85090E-08 -8.0701 0.92335E+00 -0.0346
40 HFeO2- 0.42262E-05 -5.3740 0.39016E-05 -5.4088 0.92319E+00 -0.0347
41 FeO+ 0.23701E-17 -17.6252 0.21885E-17 -17.6599 0.92335E+00 -0.0346
43 FeO2- 0.89408E-11 -11.0486 0.82541E-11 -11.0833 0.92319E+00 -0.0347
44 HFeO2,aq 0.17487E-12 -12.7573 0.17487E-12 -12.7573 0.10000E+01 0.0000
45 H2,aq 0.24356E-02 -2.6134 0.24348E-02 -2.6135 0.99969E+00 -0.0001
48 MgCl+ 0.82531E-10 -10.0834 0.76204E-10 -10.1180 0.92335E+00 -0.0346
49 MgOH+ 0.32590E-06 -6.4869 0.30092E-06 -6.5215 0.92335E+00 -0.0346
50 NaCl,aq 0.41043E-08 -8.3868 0.41043E-08 -8.3868 0.10000E+01 0.0000
51 NaOH,aq 0.21502E-06 -6.6675 0.21502E-06 -6.6675 0.10000E+01 0.0000
53 OH- 0.20834E-02 -2.6812 0.19232E-02 -2.7160 0.92311E+00 -0.0347
56 H2S,aq 0.29028E-09 -9.5372 0.29019E-09 -9.5373 0.99969E+00 -0.0001
Charge balance for all species = -.3728E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.5735074E-11 -.2728708E-02 -.2750125E+01 0.0000
2 H2O 0.1000000E+01 0.5551281E+02 0.9999895E+06 0.0000
3 Cl- 0.1467321E-03 0.1467941E-03 0.5203822E+01 7.4073
4 SO4-- 0.3045696E-29 -.6219778E-03 -.5974278E+02 -7.0795
5 HCO3- 0.4561798E-23 0.1308829E-04 0.7985388E+00 -12.1000
6 HS- 0.6126862E-05 0.6281049E-03 0.2077081E+02 6.0281
7 H4SiO4 0.1036914E-08 0.3220579E-07 0.3095193E-02 -8.9843
8 Ca++ 0.1008975E-02 0.1032212E-02 0.4136525E+02 19.4402
9 Mg++ 0.1002562E-05 0.1328548E-05 0.3229674E-01 16.4372
10 Fe++ 0.1208252E-09 0.4248588E-05 0.2372494E+00 12.5183
11 Na+ 0.1969416E-03 0.1971610E-03 0.4532283E+01 7.5351
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2385434E+00 -.2724893E-02 -.2358185E+00 0.0000000E+00
2 H2O 0.5548812E+02 0.5543522E+02 0.5289903E-01 0.0000000E+00
3 Cl- 0.1465889E-03 0.1465889E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2248008E-03 -.6211084E-03 0.8459092E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1252796E-03 0.6272270E-03 -.7525066E-03 0.0000000E+00
7 H4SiO4 0.6940847E-01 0.3216078E-07 0.6940844E-01 0.0000000E+00
8 Ca++ 0.1030769E-02 0.1030769E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1081359E+00 0.1326691E-05 0.1081346E+00 0.0000000E+00
10 Fe++ 0.1024856E-01 0.4242649E-05 0.1024431E-01 0.0000000E+00
11 Na+ 0.1968854E-03 0.1968854E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.998693E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 9.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.4022E-02 -2.396 0.2346 -0.630 2.204 0.9907E-01
lizardite 0.3470E-01 -1.460 9.617 0.983 90.36 3.695
magnetite 0.3384E-02 -2.471 0.7833 -0.106 7.360 0.1506
troilite-low 0.9340E-04 -4.030 0.8211E-02 -2.086 0.7715E-01 0.1698E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 10.642940 g Volume = 3.945919 cm3
Porosity: 17.7865% V(tot) - V(min): 0.85368E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 9.4990000 g log = 0.9777
Original solution: 999.9993000 g
Original solution / Rock added: 105.27 (Water/Rock Ratio), log = 2.0223
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 3.1725 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.1067E-01 0.9154 0.3099E-01 0.3386E-01
CO2,gas 0.4463E-27 1.0254 0.1452E-26 0.1416E-26
CH4,gas 0.3303E-02 1.0448 0.1095E-01 0.1048E-01
H2,gas 0.9860E+00 1.0021 0.3135E+01 0.3128E+01
H2S,gas 0.7752E-09 0.9784 0.2406E-08 0.2459E-08
S2,gas 0.7233E-44 1.0000 0.2295E-43 0.2295E-43
CO,gas 0.4461E-30 1.0000 0.1415E-29 0.1415E-29
SO3,gas 0.2761E-76 1.0000 0.8758E-76 0.8758E-76
O2,gas 0.4670E-18 1.0000 0.1481E-17 0.1481E-17
SO2,gas 0.1207E-46 1.0000 0.3829E-46 0.3829E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -34.65 -27.84 -9.279 0.37979E+05 -26.838
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40391E+04 -1.961
4 H2,gas 9.42 8.91 -0.50 -0.288 0.68734E+03 0.496
5 H2S,gas -6.90 -16.52 -9.62 -4.809 0.13123E+05 -8.619
6 S2,gas -6.24 -50.88 -44.64 -6.868 0.60901E+05 -43.639
7 CO,gas 5.11 -25.74 -30.85 -9.492 0.42087E+05 -29.849
8 SO3,gas 24.88 -52.18 -77.06 -19.264 0.10513E+06 -76.058
9 O2,gas 66.26 -17.83 -84.09 -56.058 0.11472E+06 -83.087
10 SO2,gas 4.15 -43.27 -47.42 -12.645 0.64690E+05 -46.417
11 HCl,gas 7.30 -15.14 -22.45 -11.223 0.30623E+05 -22.446
17 andradite 51.87 47.49 -4.38 -0.227 0.59743E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 17.91 -3.77 -0.377 0.51447E+04
42 fayalite 19.91 16.05 -3.86 -0.551 0.52641E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.59 -2.98 -0.249 0.40721E+04
49 hematite 18.00 16.12 -1.88 -0.228 0.25635E+04
50 iron 24.46 21.43 -3.02 -0.636 0.41232E+04
59 magnesioferrite 36.36 32.56 -3.80 -0.310 0.51886E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.52 -3.25 -0.813 0.44367E+04
69 pyrite -24.65 -29.44 -4.79 -1.127 0.65374E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.67 -0.61 -0.224 0.83112E+03
91 walstromite 14.76 10.46 -4.30 -0.860 0.58686E+04
92 wollastonite 13.43 10.46 -2.98 -0.595 0.40595E+04
93 pseudo-wollastonite 14.17 10.46 -3.72 -0.743 0.50704E+04
94 akaganeite 10.87 8.06 -2.81 -0.607 0.38328E+04
102 portlandite 22.80 19.44 -3.36 -0.673 0.45897E+04
103 tobermorite 11.34 7.21 -4.13 -1.127 0.56330E+04
106 ferrous-oxide 13.53 12.52 -1.02 -0.254 0.13862E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 9.4990000 g
New total amount of reactant added: 10.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3723E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 10.4990000
Water: Moles liquid = 0.5542E+02 kg liquid = 0.9985E+00
Moles total = 0.5549E+02 kg total = 0.9996E+00 Activity = 1.0000
Stoichiometric ionic strength = .1439419E-02 Osmotic coef. = 0.9703
True ionic strength = .3566422E-02
Chg. balance for total moles = -.3723E-13 Max. difference allowed = 0.1475E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.52341E-11 -11.2812 0.48267E-11 -11.3164 0.92216E+00 -0.0352
2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000
3 Cl- 0.14766E-03 -3.8307 0.13594E-03 -3.8666 0.92068E+00 -0.0359
4 SO4-- 0.23414E-29 -29.6305 0.17807E-29 -29.7494 0.76050E+00 -0.1189
5 HCO3- 0.32820E-23 -23.4839 0.30222E-23 -23.5197 0.92083E+00 -0.0358
6 HS- 0.65136E-05 -5.1862 0.59970E-05 -5.2221 0.92069E+00 -0.0359
7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.11116E-02 -2.9540 0.84439E-03 -3.0735 0.75960E+00 -0.1194
9 Mg++ 0.83975E-06 -6.0758 0.63751E-06 -6.1955 0.75916E+00 -0.1197
10 Fe++ 0.10486E-09 -9.9794 0.79616E-10 -10.0990 0.75926E+00 -0.1196
11 Na+ 0.20083E-03 -3.6972 0.18488E-03 -3.7331 0.92062E+00 -0.0359
12 HSiO3- 0.33685E-07 -7.4726 0.31013E-07 -7.5085 0.92068E+00 -0.0359
13 Ca(HSiO3)+ 0.29039E-09 -9.5370 0.26740E-09 -9.5728 0.92085E+00 -0.0358
14 Mg(HSiO3)+ 0.38987E-12 -12.4091 0.35901E-12 -12.4449 0.92085E+00 -0.0358
15 NaHSiO3,aq 0.38753E-09 -9.4117 0.38753E-09 -9.4117 0.10000E+01 0.0000
16 CH4,aq 0.13090E-04 -4.8831 0.13086E-04 -4.8832 0.99966E+00 -0.0001
17 C2H6,aq 0.40740E-19 -19.3900 0.40726E-19 -19.3901 0.99966E+00 -0.0001
26 CaCl+ 0.63465E-07 -7.1975 0.58442E-07 -7.2333 0.92085E+00 -0.0358
27 CaCl2,aq 0.35232E-11 -11.4531 0.35232E-11 -11.4531 0.10000E+01 0.0000
28 CaOH+ 0.27830E-04 -4.5555 0.25627E-04 -4.5913 0.92085E+00 -0.0358
30 HCl,aq 0.12869E-15 -15.8904 0.12869E-15 -15.8904 0.10000E+01 0.0000
35 FeCl+ 0.81095E-14 -14.0910 0.74676E-14 -14.1268 0.92085E+00 -0.0358
38 FeO,aq 0.13491E-07 -7.8700 0.13491E-07 -7.8700 0.10000E+01 0.0000
39 FeOH+ 0.87155E-08 -8.0597 0.80256E-08 -8.0955 0.92085E+00 -0.0358
40 HFeO2- 0.48237E-05 -5.3166 0.44411E-05 -5.3525 0.92068E+00 -0.0359
41 FeO+ 0.21253E-17 -17.6726 0.19571E-17 -17.7084 0.92085E+00 -0.0358
43 FeO2- 0.96754E-11 -11.0143 0.89080E-11 -11.0502 0.92068E+00 -0.0359
44 HFeO2,aq 0.17179E-12 -12.7650 0.17179E-12 -12.7650 0.10000E+01 0.0000
45 H2,aq 0.27094E-02 -2.5671 0.27085E-02 -2.5673 0.99966E+00 -0.0001
48 MgCl+ 0.68817E-10 -10.1623 0.63370E-10 -10.1981 0.92085E+00 -0.0358
49 MgOH+ 0.29747E-06 -6.5266 0.27393E-06 -6.5624 0.92085E+00 -0.0358
50 NaCl,aq 0.41887E-08 -8.3779 0.41887E-08 -8.3779 0.10000E+01 0.0000
51 NaOH,aq 0.24021E-06 -6.6194 0.24021E-06 -6.6194 0.10000E+01 0.0000
53 OH- 0.22949E-02 -2.6392 0.21127E-02 -2.6752 0.92060E+00 -0.0359
56 H2S,aq 0.28016E-09 -9.5526 0.28006E-09 -9.5527 0.99966E+00 -0.0001
Charge balance for all species = -.3729E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.5234100E-11 -.3015183E-02 -.3038822E+01 0.0000
2 H2O 0.1000000E+01 0.5551331E+02 0.9999897E+06 0.0000
3 Cl- 0.1476562E-03 0.1477239E-03 0.5236737E+01 7.4497
4 SO4-- 0.2341430E-29 -.6904358E-03 -.6631779E+02 -7.1167
5 HCO3- 0.3282025E-23 0.1309021E-04 0.7986488E+00 -12.2033
6 HS- 0.6513596E-05 0.6969497E-03 0.2304723E+02 6.0943
7 H4SiO4 0.1036901E-08 0.3540018E-07 0.3402165E-02 -8.9843
8 Ca++ 0.1111625E-02 0.1139519E-02 0.4566510E+02 19.5592
9 Mg++ 0.8397543E-06 0.1137296E-05 0.2764719E-01 16.4372
10 Fe++ 0.1048607E-09 0.4845985E-05 0.2706069E+00 12.5337
11 Na+ 0.2008267E-03 0.2010715E-03 0.4622135E+01 7.5833
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2636573E+00 -.3010528E-02 -.2606468E+00 0.0000000E+00
2 H2O 0.5548607E+02 0.5542760E+02 0.5847088E-01 0.0000000E+00
3 Cl- 0.1474959E-03 0.1474959E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2457816E-03 -.6893698E-03 0.9351514E-03 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1384683E-03 0.6958736E-03 -.8343419E-03 0.0000000E+00
7 H4SiO4 0.7671540E-01 0.3534552E-07 0.7671536E-01 0.0000000E+00
8 Ca++ 0.1137759E-02 0.1137759E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1195199E+00 0.1135540E-05 0.1195187E+00 0.0000000E+00
10 Fe++ 0.1132747E-01 0.4838503E-05 0.1132263E-01 0.0000000E+00
11 Na+ 0.2007611E-03 0.2007611E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1041E-16 Mass of aqueous solution: 0.998555E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 10.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.4446E-02 -2.352 0.2593 -0.586 2.204 0.1095
lizardite 0.3836E-01 -1.416 10.63 1.027 90.36 4.083
magnetite 0.3741E-02 -2.427 0.8660 -0.063 7.361 0.1665
troilite-low 0.1008E-03 -3.996 0.8862E-02 -2.052 0.7533E-01 0.1833E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 11.763349 g Volume = 4.361320 cm3
Porosity: 16.1220% V(tot) - V(min): 0.83828E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 10.4990000 g log = 1.0211
Original solution: 999.9993000 g
Original solution / Rock added: 95.25 (Water/Rock Ratio), log = 1.9789
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 3.5235 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9707E-02 0.9062 0.3099E-01 0.3420E-01
CO2,gas 0.2615E-27 1.0292 0.9483E-27 0.9214E-27
CH4,gas 0.2958E-02 1.0506 0.1095E-01 0.1042E-01
H2,gas 0.9873E+00 1.0023 0.3487E+01 0.3479E+01
H2S,gas 0.6753E-09 0.9760 0.2322E-08 0.2379E-08
S2,gas 0.4902E-44 1.0000 0.1727E-43 0.1727E-43
CO,gas 0.2918E-30 1.0000 0.1028E-29 0.1028E-29
SO3,gas 0.1567E-76 1.0000 0.5520E-76 0.5520E-76
O2,gas 0.3398E-18 1.0000 0.1197E-17 0.1197E-17
SO2,gas 0.7619E-47 1.0000 0.2684E-46 0.2684E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -34.84 -28.02 -9.341 0.38231E+05 -27.023
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40391E+04 -1.961
4 H2,gas 9.42 8.96 -0.46 -0.261 0.62423E+03 0.542
5 H2S,gas -6.90 -16.54 -9.63 -4.817 0.13144E+05 -8.634
6 S2,gas -6.24 -51.00 -44.76 -6.887 0.61069E+05 -43.763
7 CO,gas 5.11 -25.88 -30.99 -9.535 0.42276E+05 -29.988
8 SO3,gas 24.88 -52.38 -77.26 -19.315 0.10540E+06 -76.258
9 O2,gas 66.26 -17.92 -84.18 -56.120 0.11485E+06 -83.180
10 SO2,gas 4.15 -43.42 -47.57 -12.686 0.64901E+05 -46.571
11 HCl,gas 7.30 -15.18 -22.49 -11.243 0.30677E+05 -22.486
17 andradite 51.87 47.83 -4.04 -0.210 0.55081E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.03 -3.65 -0.365 0.49823E+04
42 fayalite 19.91 16.08 -3.83 -0.547 0.52221E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.63 -2.94 -0.245 0.40090E+04
49 hematite 18.00 16.11 -1.89 -0.230 0.25845E+04
50 iron 24.46 21.49 -2.96 -0.623 0.40391E+04
59 magnesioferrite 36.36 32.54 -3.82 -0.312 0.52096E+04
62 monticellite 32.00 27.01 -4.98 -0.712 0.67988E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.53 -3.24 -0.809 0.44157E+04
69 pyrite -24.65 -29.50 -4.85 -1.142 0.66216E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.68 -0.62 -0.227 0.84158E+03
91 walstromite 14.76 10.58 -4.18 -0.837 0.57061E+04
92 wollastonite 13.43 10.58 -2.86 -0.571 0.38971E+04
93 pseudo-wollastonite 14.17 10.58 -3.60 -0.720 0.49080E+04
94 akaganeite 10.87 8.05 -2.82 -0.609 0.38434E+04
102 portlandite 22.80 19.56 -3.25 -0.649 0.44273E+04
103 tobermorite 11.34 7.31 -4.03 -1.100 0.54977E+04
106 ferrous-oxide 13.53 12.53 -1.00 -0.250 0.13652E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 10.4990000 g
New total amount of reactant added: 11.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3720E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 11.4990000
Water: Moles liquid = 0.5541E+02 kg liquid = 0.9983E+00
Moles total = 0.5548E+02 kg total = 0.9996E+00 Activity = 0.9999
Stoichiometric ionic strength = .1554901E-02 Osmotic coef. = 0.9695
True ionic strength = .3881865E-02
Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1484E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.48169E-11 -11.3172 0.44311E-11 -11.3535 0.91990E+00 -0.0363
2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000
3 Cl- 0.14858E-03 -3.8280 0.13644E-03 -3.8651 0.91831E+00 -0.0370
4 SO4-- 0.18490E-29 -29.7331 0.13921E-29 -29.8563 0.75287E+00 -0.1233
5 HCO3- 0.24389E-23 -23.6128 0.22400E-23 -23.6497 0.91846E+00 -0.0369
6 HS- 0.68887E-05 -5.1619 0.63260E-05 -5.1989 0.91832E+00 -0.0370
7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.12139E-02 -2.9158 0.91277E-03 -3.0396 0.75191E+00 -0.1238
9 Mg++ 0.71503E-06 -6.1457 0.53730E-06 -6.2698 0.75144E+00 -0.1241
10 Fe++ 0.92197E-10 -10.0353 0.69290E-10 -10.1593 0.75154E+00 -0.1240
11 Na+ 0.20471E-03 -3.6889 0.18797E-03 -3.7259 0.91823E+00 -0.0370
12 HSiO3- 0.36787E-07 -7.4343 0.33781E-07 -7.4713 0.91831E+00 -0.0370
13 Ca(HSiO3)+ 0.34280E-09 -9.4650 0.31486E-09 -9.5019 0.91848E+00 -0.0369
14 Mg(HSiO3)+ 0.35884E-12 -12.4451 0.32959E-12 -12.4820 0.91848E+00 -0.0369
15 NaHSiO3,aq 0.42917E-09 -9.3674 0.42917E-09 -9.3674 0.10000E+01 0.0000
16 CH4,aq 0.13092E-04 -4.8830 0.13087E-04 -4.8831 0.99964E+00 -0.0002
17 C2H6,aq 0.37011E-19 -19.4317 0.36997E-19 -19.4318 0.99964E+00 -0.0002
26 CaCl+ 0.69033E-07 -7.1609 0.63406E-07 -7.1979 0.91848E+00 -0.0369
27 CaCl2,aq 0.38365E-11 -11.4161 0.38365E-11 -11.4161 0.10000E+01 0.0000
28 CaOH+ 0.32853E-04 -4.4834 0.30175E-04 -4.5204 0.91848E+00 -0.0369
30 HCl,aq 0.11858E-15 -15.9260 0.11858E-15 -15.9260 0.10000E+01 0.0000
35 FeCl+ 0.71018E-14 -14.1486 0.65229E-14 -14.1856 0.91848E+00 -0.0369
38 FeO,aq 0.13931E-07 -7.8560 0.13931E-07 -7.8560 0.10000E+01 0.0000
39 FeOH+ 0.82834E-08 -8.0818 0.76082E-08 -8.1187 0.91848E+00 -0.0369
40 HFeO2- 0.54397E-05 -5.2644 0.49953E-05 -5.3014 0.91831E+00 -0.0370
41 FeO+ 0.19250E-17 -17.7156 0.17681E-17 -17.7525 0.91848E+00 -0.0369
43 FeO2- 0.10398E-10 -10.9830 0.95487E-11 -11.0201 0.91831E+00 -0.0370
44 HFeO2,aq 0.16905E-12 -12.7720 0.16905E-12 -12.7720 0.10000E+01 0.0000
45 H2,aq 0.29833E-02 -2.5253 0.29822E-02 -2.5255 0.99964E+00 -0.0002
48 MgCl+ 0.58362E-10 -10.2339 0.53605E-10 -10.2708 0.91848E+00 -0.0369
49 MgOH+ 0.27380E-06 -6.5626 0.25148E-06 -6.5995 0.91848E+00 -0.0369
50 NaCl,aq 0.42743E-08 -8.3691 0.42743E-08 -8.3691 0.10000E+01 0.0000
51 NaOH,aq 0.26603E-06 -6.5751 0.26603E-06 -6.5751 0.10000E+01 0.0000
53 OH- 0.25063E-02 -2.6010 0.23013E-02 -2.6380 0.91822E+00 -0.0371
56 H2S,aq 0.27132E-09 -9.5665 0.27122E-09 -9.5667 0.99964E+00 -0.0002
Charge balance for all species = -.3735E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4816943E-11 -.3301874E-02 -.3327732E+01 0.0000
2 H2O 0.1000000E+01 0.5551380E+02 0.9999898E+06 0.0000
3 Cl- 0.1485806E-03 0.1486540E-03 0.5269662E+01 7.4884
4 SO4-- 0.1849003E-29 -.7589113E-03 -.7289437E+02 -7.1494
5 HCO3- 0.2438902E-23 0.1309213E-04 0.7987587E+00 -12.2963
6 HS- 0.6888723E-05 0.7658003E-03 0.2532382E+02 6.1546
7 H4SiO4 0.1036888E-08 0.3859596E-07 0.3709266E-02 -8.9843
8 Ca++ 0.1213934E-02 0.1246856E-02 0.4996612E+02 19.6673
9 Mg++ 0.7150303E-06 0.9888869E-06 0.2403922E-01 16.4372
10 Fe++ 0.9219695E-10 0.5461970E-05 0.3050017E+00 12.5476
11 Na+ 0.2047124E-03 0.2049831E-03 0.4712012E+01 7.6276
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2887711E+00 -.3296294E-02 -.2854748E+00 0.0000000E+00
2 H2O 0.5548402E+02 0.5541998E+02 0.6404260E-01 0.0000000E+00
3 Cl- 0.1484028E-03 0.1484028E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2667624E-03 -.7576287E-03 0.1024391E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1516570E-03 0.7645061E-03 -.9161631E-03 0.0000000E+00
7 H4SiO4 0.8402232E-01 0.3853074E-07 0.8402228E-01 0.0000000E+00
8 Ca++ 0.1244749E-02 0.1244749E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1309038E+00 0.9872156E-06 0.1309028E+00 0.0000000E+00
10 Fe++ 0.1240637E-01 0.5452739E-05 0.1240092E-01 0.0000000E+00
11 Na+ 0.2046367E-03 0.2046367E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.998418E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 11.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.4869E-02 -2.313 0.2840 -0.547 2.205 0.1199
lizardite 0.4201E-01 -1.377 11.64 1.066 90.36 4.472
magnetite 0.4098E-02 -2.387 0.9486 -0.023 7.363 0.1824
troilite-low 0.1082E-03 -3.966 0.9514E-02 -2.022 0.7384E-01 0.1968E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 12.883754 g Volume = 4.776721 cm3
Porosity: 14.6953% V(tot) - V(min): 0.82288E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 11.4990000 g log = 1.0607
Original solution: 999.9993000 g
Original solution / Rock added: 86.96 (Water/Rock Ratio), log = 1.9393
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 3.8745 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.8917E-02 0.8971 0.3099E-01 0.3455E-01
CO2,gas 0.1612E-27 1.0330 0.6453E-27 0.6247E-27
CH4,gas 0.2676E-02 1.0564 0.1095E-01 0.1037E-01
H2,gas 0.9884E+00 1.0025 0.3839E+01 0.3830E+01
H2S,gas 0.5961E-09 0.9736 0.2249E-08 0.2310E-08
S2,gas 0.3449E-44 1.0000 0.1336E-43 0.1336E-43
CO,gas 0.1988E-30 1.0000 0.7703E-30 0.7703E-30
SO3,gas 0.9387E-77 1.0000 0.3637E-76 0.3637E-76
O2,gas 0.2549E-18 1.0000 0.9875E-18 0.9875E-18
SO2,gas 0.5026E-47 1.0000 0.1948E-46 0.1948E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.00 -28.19 -9.397 0.38460E+05 -27.190
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40390E+04 -1.961
4 H2,gas 9.42 9.00 -0.42 -0.238 0.56718E+03 0.584
5 H2S,gas -6.90 -16.55 -9.65 -4.824 0.13163E+05 -8.648
6 S2,gas -6.24 -51.11 -44.87 -6.904 0.61221E+05 -43.874
7 CO,gas 5.11 -26.00 -31.11 -9.573 0.42447E+05 -30.113
8 SO3,gas 24.88 -52.56 -77.44 -19.360 0.10565E+06 -76.439
9 O2,gas 66.26 -18.01 -84.26 -56.176 0.11496E+06 -83.263
10 SO2,gas 4.15 -43.56 -47.71 -12.723 0.65091E+05 -46.711
11 HCl,gas 7.30 -15.22 -22.52 -11.261 0.30725E+05 -22.521
17 andradite 51.87 48.14 -3.73 -0.194 0.50847E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.14 -3.54 -0.354 0.48348E+04
36 hedenbergite 19.24 14.25 -4.99 -0.499 0.68137E+04
42 fayalite 19.91 16.11 -3.80 -0.543 0.51840E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.67 -2.90 -0.241 0.39519E+04
49 hematite 18.00 16.09 -1.91 -0.231 0.26035E+04
50 iron 24.46 21.55 -2.90 -0.612 0.39630E+04
59 magnesioferrite 36.36 32.53 -3.83 -0.313 0.52286E+04
62 monticellite 32.00 27.12 -4.88 -0.696 0.66514E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.55 -3.22 -0.806 0.43967E+04
69 pyrite -24.65 -29.56 -4.91 -1.155 0.66976E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.69 -0.62 -0.229 0.85103E+03
91 walstromite 14.76 10.68 -4.07 -0.815 0.55587E+04
92 wollastonite 13.43 10.68 -2.75 -0.550 0.37496E+04
93 pseudo-wollastonite 14.17 10.68 -3.49 -0.698 0.47606E+04
94 akaganeite 10.87 8.05 -2.82 -0.611 0.38529E+04
102 portlandite 22.80 19.67 -3.14 -0.627 0.42799E+04
103 tobermorite 11.34 7.40 -3.94 -1.075 0.53748E+04
106 ferrous-oxide 13.53 12.55 -0.99 -0.247 0.13461E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 11.4990000 g
New total amount of reactant added: 12.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3724E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 12.4990000
Water: Moles liquid = 0.5541E+02 kg liquid = 0.9982E+00
Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 0.9999
Stoichiometric ionic strength = .1670510E-02 Osmotic coef. = 0.9686
True ionic strength = .4196761E-02
Chg. balance for total moles = -.3724E-13 Max. difference allowed = 0.1493E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.44641E-11 -11.3503 0.40970E-11 -11.3875 0.91776E+00 -0.0373
2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000
3 Cl- 0.14951E-03 -3.8253 0.13695E-03 -3.8634 0.91605E+00 -0.0381
4 SO4-- 0.14925E-29 -29.8261 0.11129E-29 -29.9535 0.74568E+00 -0.1274
5 HCO3- 0.18611E-23 -23.7302 0.17052E-23 -23.7682 0.91621E+00 -0.0380
6 HS- 0.72534E-05 -5.1395 0.66445E-05 -5.1775 0.91606E+00 -0.0381
7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.13159E-02 -2.8808 0.97991E-03 -3.0088 0.74466E+00 -0.1280
9 Mg++ 0.61724E-06 -6.2095 0.45933E-06 -6.3379 0.74416E+00 -0.1283
10 Fe++ 0.81951E-10 -10.0864 0.60994E-10 -10.2147 0.74427E+00 -0.1283
11 Na+ 0.20860E-03 -3.6807 0.19107E-03 -3.7188 0.91597E+00 -0.0381
12 HSiO3- 0.39885E-07 -7.3992 0.36536E-07 -7.4373 0.91605E+00 -0.0381
13 Ca(HSiO3)+ 0.39900E-09 -9.3990 0.36558E-09 -9.4370 0.91623E+00 -0.0380
14 Mg(HSiO3)+ 0.33259E-12 -12.4781 0.30473E-12 -12.5161 0.91623E+00 -0.0380
15 NaHSiO3,aq 0.47182E-09 -9.3262 0.47182E-09 -9.3262 0.10000E+01 0.0000
16 CH4,aq 0.13094E-04 -4.8829 0.13089E-04 -4.8831 0.99961E+00 -0.0002
17 C2H6,aq 0.33908E-19 -19.4697 0.33894E-19 -19.4699 0.99961E+00 -0.0002
26 CaCl+ 0.74571E-07 -7.1274 0.68325E-07 -7.1654 0.91623E+00 -0.0380
27 CaCl2,aq 0.41496E-11 -11.3820 0.41496E-11 -11.3820 0.10000E+01 0.0000
28 CaOH+ 0.38239E-04 -4.4175 0.35036E-04 -4.4555 0.91623E+00 -0.0380
30 HCl,aq 0.11005E-15 -15.9584 0.11005E-15 -15.9584 0.10000E+01 0.0000
35 FeCl+ 0.62904E-14 -14.2013 0.57634E-14 -14.2393 0.91623E+00 -0.0380
38 FeO,aq 0.14345E-07 -7.8433 0.14345E-07 -7.8433 0.10000E+01 0.0000
39 FeOH+ 0.79057E-08 -8.1021 0.72435E-08 -8.1401 0.91623E+00 -0.0380
40 HFeO2- 0.60730E-05 -5.2166 0.55632E-05 -5.2547 0.91605E+00 -0.0381
41 FeO+ 0.17583E-17 -17.7549 0.16110E-17 -17.7929 0.91623E+00 -0.0380
43 FeO2- 0.11110E-10 -10.9543 0.10177E-10 -10.9924 0.91605E+00 -0.0381
44 HFeO2,aq 0.16660E-12 -12.7783 0.16660E-12 -12.7783 0.10000E+01 0.0000
45 H2,aq 0.32572E-02 -2.4871 0.32560E-02 -2.4873 0.99961E+00 -0.0002
48 MgCl+ 0.50203E-10 -10.2993 0.45997E-10 -10.3373 0.91623E+00 -0.0380
49 MgOH+ 0.25377E-06 -6.5956 0.23252E-06 -6.6335 0.91623E+00 -0.0380
50 NaCl,aq 0.43610E-08 -8.3604 0.43610E-08 -8.3604 0.10000E+01 0.0000
51 NaOH,aq 0.29246E-06 -6.5339 0.29246E-06 -6.5339 0.10000E+01 0.0000
53 OH- 0.27174E-02 -2.5659 0.24890E-02 -2.6040 0.91595E+00 -0.0381
56 H2S,aq 0.26349E-09 -9.5792 0.26339E-09 -9.5794 0.99961E+00 -0.0002
Charge balance for all species = -.3735E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4464095E-11 -.3588753E-02 -.3616826E+01 0.0000
2 H2O 0.1000000E+01 0.5551429E+02 0.9999900E+06 0.0000
3 Cl- 0.1495054E-03 0.1495844E-03 0.5302596E+01 7.5241
4 SO4-- 0.1492451E-29 -.8274046E-03 -.7947254E+02 -7.1785
5 HCO3- 0.1861123E-23 0.1309404E-04 0.7988687E+00 -12.3807
6 HS- 0.7253373E-05 0.8346582E-03 0.2760060E+02 6.2100
7 H4SiO4 0.1036876E-08 0.4179285E-07 0.4016468E-02 -8.9843
8 Ca++ 0.1315912E-02 0.1354226E-02 0.5426834E+02 19.7663
9 Mg++ 0.6172397E-06 0.8710633E-06 0.2117482E-01 16.4372
10 Fe++ 0.8195119E-10 0.6095356E-05 0.3403677E+00 12.5604
11 Na+ 0.2085986E-03 0.2088959E-03 0.4801914E+01 7.6687
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3138850E+00 -.3582163E-02 -.3103028E+00 0.0000000E+00
2 H2O 0.5548197E+02 0.5541235E+02 0.6961424E-01 0.0000000E+00
3 Cl- 0.1493097E-03 0.1493097E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2877431E-03 -.8258853E-03 0.1113628E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1648457E-03 0.8331256E-03 -.9979714E-03 0.0000000E+00
7 H4SiO4 0.9132924E-01 0.4171611E-07 0.9132920E-01 0.0000000E+00
8 Ca++ 0.1351739E-02 0.1351739E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1422877E+00 0.8694639E-06 0.1422869E+00 0.0000000E+00
10 Fe++ 0.1348528E-01 0.6084164E-05 0.1347920E-01 0.0000000E+00
11 Na+ 0.2085123E-03 0.2085123E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2429E-16 Mass of aqueous solution: 0.998280E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 12.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.5293E-02 -2.276 0.3087 -0.510 2.205 0.1304
lizardite 0.4566E-01 -1.340 12.65 1.102 90.36 4.861
magnetite 0.4455E-02 -2.351 1.031 0.013 7.364 0.1983
troilite-low 0.1157E-03 -3.937 0.1017E-01 -1.993 0.7260E-01 0.2103E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 14.004157 g Volume = 5.192120 cm3
Porosity: 13.4589% V(tot) - V(min): 0.80748E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 12.4990000 g log = 1.0969
Original solution: 999.9993000 g
Original solution / Rock added: 80.01 (Water/Rock Ratio), log = 1.9031
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 4.2255 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.8260E-02 0.8880 0.3099E-01 0.3490E-01
CO2,gas 0.1036E-27 1.0371 0.4542E-27 0.4379E-27
CH4,gas 0.2440E-02 1.0624 0.1095E-01 0.1031E-01
H2,gas 0.9893E+00 1.0028 0.4192E+01 0.4180E+01
H2S,gas 0.5321E-09 0.9713 0.2184E-08 0.2249E-08
S2,gas 0.2502E-44 1.0000 0.1057E-43 0.1057E-43
CO,gas 0.1401E-30 1.0000 0.5920E-30 0.5920E-30
SO3,gas 0.5883E-77 1.0000 0.2486E-76 0.2486E-76
O2,gas 0.1960E-18 1.0000 0.8284E-18 0.8284E-18
SO2,gas 0.3439E-47 1.0000 0.1453E-46 0.1453E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.16 -28.34 -9.448 0.38668E+05 -27.343
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40389E+04 -1.960
4 H2,gas 9.42 9.04 -0.38 -0.216 0.51514E+03 0.622
5 H2S,gas -6.90 -16.57 -9.66 -4.830 0.13180E+05 -8.661
6 S2,gas -6.24 -51.21 -44.98 -6.919 0.61360E+05 -43.976
7 CO,gas 5.11 -26.11 -31.23 -9.609 0.42604E+05 -30.228
8 SO3,gas 24.88 -52.73 -77.60 -19.401 0.10587E+06 -76.605
9 O2,gas 66.26 -18.08 -84.34 -56.226 0.11506E+06 -83.340
10 SO2,gas 4.15 -43.69 -47.84 -12.757 0.65264E+05 -46.838
11 HCl,gas 7.30 -15.25 -22.55 -11.277 0.30770E+05 -22.554
17 andradite 51.87 48.43 -3.44 -0.179 0.46972E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.23 -3.44 -0.344 0.46998E+04
36 hedenbergite 19.24 14.36 -4.88 -0.488 0.66614E+04
42 fayalite 19.91 16.14 -3.77 -0.539 0.51493E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.71 -2.86 -0.238 0.38999E+04
49 hematite 18.00 16.08 -1.92 -0.233 0.26209E+04
50 iron 24.46 21.60 -2.85 -0.601 0.38936E+04
59 magnesioferrite 36.36 32.52 -3.85 -0.314 0.52460E+04
62 monticellite 32.00 27.22 -4.78 -0.682 0.65164E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.56 -3.21 -0.802 0.43793E+04
69 pyrite -24.65 -29.61 -4.96 -1.167 0.67670E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.70 -0.63 -0.232 0.85965E+03
91 walstromite 14.76 10.78 -3.98 -0.795 0.54237E+04
92 wollastonite 13.43 10.78 -2.65 -0.530 0.36147E+04
93 pseudo-wollastonite 14.17 10.78 -3.39 -0.678 0.46256E+04
94 akaganeite 10.87 8.04 -2.83 -0.612 0.38615E+04
102 portlandite 22.80 19.77 -3.04 -0.608 0.41449E+04
103 tobermorite 11.34 7.48 -3.86 -1.052 0.52624E+04
106 ferrous-oxide 13.53 12.56 -0.97 -0.243 0.13288E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 12.4990000 g
New total amount of reactant added: 13.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3727E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 13.4990000
Water: Moles liquid = 0.5540E+02 kg liquid = 0.9980E+00
Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 0.9999
Stoichiometric ionic strength = .1786226E-02 Osmotic coef. = 0.9678
True ionic strength = .4511106E-02
Chg. balance for total moles = -.3727E-13 Max. difference allowed = 0.1502E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.41617E-11 -11.3807 0.38109E-11 -11.4190 0.91572E+00 -0.0382
2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000
3 Cl- 0.15043E-03 -3.8227 0.13748E-03 -3.8618 0.91390E+00 -0.0391
4 SO4-- 0.12268E-29 -29.9112 0.90642E-30 -30.0427 0.73888E+00 -0.1314
5 HCO3- 0.14521E-23 -23.8380 0.13273E-23 -23.8770 0.91407E+00 -0.0390
6 HS- 0.76085E-05 -5.1187 0.69535E-05 -5.1578 0.91391E+00 -0.0391
7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.14176E-02 -2.8485 0.10459E-02 -2.9805 0.73780E+00 -0.1321
9 Mg++ 0.53905E-06 -6.2684 0.39743E-06 -6.4007 0.73728E+00 -0.1324
10 Fe++ 0.73522E-10 -10.1336 0.54215E-10 -10.2659 0.73740E+00 -0.1323
11 Na+ 0.21249E-03 -3.6727 0.19417E-03 -3.7118 0.91381E+00 -0.0391
12 HSiO3- 0.42979E-07 -7.3667 0.39278E-07 -7.4058 0.91390E+00 -0.0391
13 Ca(HSiO3)+ 0.45890E-09 -9.3383 0.41948E-09 -9.3773 0.91409E+00 -0.0390
14 Mg(HSiO3)+ 0.31010E-12 -12.5085 0.28346E-12 -12.5475 0.91409E+00 -0.0390
15 NaHSiO3,aq 0.51546E-09 -9.2878 0.51546E-09 -9.2878 0.10000E+01 0.0000
16 CH4,aq 0.13096E-04 -4.8829 0.13091E-04 -4.8830 0.99958E+00 -0.0002
17 C2H6,aq 0.31285E-19 -19.5047 0.31272E-19 -19.5048 0.99958E+00 -0.0002
26 CaCl+ 0.80084E-07 -7.0965 0.73204E-07 -7.1355 0.91409E+00 -0.0390
27 CaCl2,aq 0.44629E-11 -11.3504 0.44629E-11 -11.3504 0.10000E+01 0.0000
28 CaOH+ 0.43980E-04 -4.3567 0.40202E-04 -4.3958 0.91409E+00 -0.0390
30 HCl,aq 0.10276E-15 -15.9882 0.10276E-15 -15.9882 0.10000E+01 0.0000
35 FeCl+ 0.56257E-14 -14.2498 0.51424E-14 -14.2888 0.91409E+00 -0.0390
38 FeO,aq 0.14736E-07 -7.8316 0.14736E-07 -7.8316 0.10000E+01 0.0000
39 FeOH+ 0.75721E-08 -8.1208 0.69216E-08 -8.1598 0.91409E+00 -0.0390
40 HFeO2- 0.67227E-05 -5.1725 0.61439E-05 -5.2116 0.91390E+00 -0.0391
41 FeO+ 0.16174E-17 -17.7912 0.14785E-17 -17.8302 0.91409E+00 -0.0390
43 FeO2- 0.11812E-10 -10.9277 0.10795E-10 -10.9668 0.91390E+00 -0.0391
44 HFeO2,aq 0.16437E-12 -12.7842 0.16437E-12 -12.7842 0.10000E+01 0.0000
45 H2,aq 0.35313E-02 -2.4521 0.35298E-02 -2.4522 0.99958E+00 -0.0002
48 MgCl+ 0.43706E-10 -10.3595 0.39951E-10 -10.3985 0.91409E+00 -0.0390
49 MgOH+ 0.23661E-06 -6.6260 0.21628E-06 -6.6650 0.91409E+00 -0.0390
50 NaCl,aq 0.44487E-08 -8.3518 0.44487E-08 -8.3518 0.10000E+01 0.0000
51 NaOH,aq 0.31951E-06 -6.4955 0.31951E-06 -6.4955 0.10000E+01 0.0000
53 OH- 0.29282E-02 -2.5334 0.26758E-02 -2.5726 0.91380E+00 -0.0392
56 H2S,aq 0.25650E-09 -9.5909 0.25639E-09 -9.5911 0.99958E+00 -0.0002
Charge balance for all species = -.3729E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4161667E-11 -.3875801E-02 -.3906085E+01 0.0000
2 H2O 0.1000000E+01 0.5551478E+02 0.9999901E+06 0.0000
3 Cl- 0.1504304E-03 0.1505150E-03 0.5335538E+01 7.5572
4 SO4-- 0.1226759E-29 -.8959158E-03 -.8605232E+02 -7.2047
5 HCO3- 0.1452070E-23 0.1309596E-04 0.7989787E+00 -12.4581
6 HS- 0.7608511E-05 0.9035245E-03 0.2987762E+02 6.2612
7 H4SiO4 0.1036863E-08 0.4499065E-07 0.4323752E-02 -8.9843
8 Ca++ 0.1417566E-02 0.1461627E-02 0.5857173E+02 19.8574
9 Mg++ 0.5390534E-06 0.7757071E-06 0.1885663E-01 16.4372
10 Fe++ 0.7352207E-10 0.6745127E-05 0.3766479E+00 12.5721
11 Na+ 0.2124853E-03 0.2128098E-03 0.4891841E+01 7.7072
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3389988E+00 -.3868118E-02 -.3351307E+00 0.0000000E+00
2 H2O 0.5547992E+02 0.5540473E+02 0.7518581E-01 0.0000000E+00
3 Cl- 0.1502166E-03 0.1502166E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.3087239E-03 -.8941398E-03 0.1202864E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1780344E-03 0.9017335E-03 -.1079768E-02 0.0000000E+00
7 H4SiO4 0.9863617E-01 0.4490146E-07 0.9863612E-01 0.0000000E+00
8 Ca++ 0.1458729E-02 0.1458729E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1536717E+00 0.7741694E-06 0.1536709E+00 0.0000000E+00
10 Fe++ 0.1456419E-01 0.6731756E-05 0.1455746E-01 0.0000000E+00
11 Na+ 0.2123879E-03 0.2123879E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2429E-16 Mass of aqueous solution: 0.998143E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 13.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.5717E-02 -2.243 0.3335 -0.477 2.205 0.1408
lizardite 0.4932E-01 -1.307 13.67 1.136 90.36 5.250
magnetite 0.4811E-02 -2.318 1.114 0.047 7.365 0.2142
troilite-low 0.1231E-03 -3.910 0.1082E-01 -1.966 0.7154E-01 0.2238E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 15.124557 g Volume = 5.607518 cm3
Porosity: 12.3771% V(tot) - V(min): 0.79208E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 13.4990000 g log = 1.1303
Original solution: 999.9993000 g
Original solution / Rock added: 74.08 (Water/Rock Ratio), log = 1.8697
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 4.5763 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.7705E-02 0.8790 0.3099E-01 0.3526E-01
CO2,gas 0.6901E-28 1.0413 0.3288E-27 0.3158E-27
CH4,gas 0.2240E-02 1.0685 0.1095E-01 0.1025E-01
H2,gas 0.9901E+00 1.0030 0.4544E+01 0.4531E+01
H2S,gas 0.4794E-09 0.9690 0.2126E-08 0.2194E-08
S2,gas 0.1862E-44 1.0000 0.8523E-44 0.8523E-44
CO,gas 0.1015E-30 1.0000 0.4647E-30 0.4647E-30
SO3,gas 0.3828E-77 1.0000 0.1752E-76 0.1752E-76
O2,gas 0.1540E-18 1.0000 0.7048E-18 0.7048E-18
SO2,gas 0.2426E-47 1.0000 0.1110E-46 0.1110E-46
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.30 -28.48 -9.494 0.38859E+05 -27.483
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40389E+04 -1.960
4 H2,gas 9.42 9.08 -0.34 -0.196 0.46730E+03 0.657
5 H2S,gas -6.90 -16.58 -9.67 -4.836 0.13196E+05 -8.672
6 S2,gas -6.24 -51.31 -45.07 -6.934 0.61488E+05 -44.069
7 CO,gas 5.11 -26.22 -31.33 -9.641 0.42747E+05 -30.333
8 SO3,gas 24.88 -52.88 -77.76 -19.439 0.10608E+06 -76.757
9 O2,gas 66.26 -18.15 -84.41 -56.273 0.11516E+06 -83.410
10 SO2,gas 4.15 -43.80 -47.95 -12.788 0.65424E+05 -46.955
11 HCl,gas 7.30 -15.28 -22.58 -11.292 0.30810E+05 -22.583
17 andradite 51.87 48.69 -3.18 -0.165 0.43400E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.33 -3.35 -0.335 0.45755E+04
36 hedenbergite 19.24 14.46 -4.78 -0.478 0.65211E+04
42 fayalite 19.91 16.16 -3.75 -0.536 0.51174E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.75 -2.82 -0.235 0.38521E+04
49 hematite 18.00 16.07 -1.93 -0.234 0.26368E+04
50 iron 24.46 21.65 -2.81 -0.591 0.38298E+04
59 magnesioferrite 36.36 32.51 -3.86 -0.315 0.52619E+04
62 monticellite 32.00 27.31 -4.69 -0.669 0.63920E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.57 -3.20 -0.800 0.43634E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.70 -0.64 -0.234 0.86758E+03
91 walstromite 14.76 10.87 -3.88 -0.777 0.52993E+04
92 wollastonite 13.43 10.87 -2.56 -0.512 0.34903E+04
93 pseudo-wollastonite 14.17 10.87 -3.30 -0.660 0.45012E+04
94 akaganeite 10.87 8.03 -2.84 -0.613 0.38695E+04
102 portlandite 22.80 19.86 -2.95 -0.589 0.40205E+04
103 tobermorite 11.34 7.56 -3.78 -1.032 0.51588E+04
106 ferrous-oxide 13.53 12.57 -0.96 -0.241 0.13128E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 13.4990000 g
New total amount of reactant added: 14.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3730E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 14.4990000
Water: Moles liquid = 0.5539E+02 kg liquid = 0.9979E+00
Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 0.9999
Stoichiometric ionic strength = .1902037E-02 Osmotic coef. = 0.9670
True ionic strength = .4824900E-02
Chg. balance for total moles = -.3730E-13 Max. difference allowed = 0.1511E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.38995E-11 -11.4090 0.35633E-11 -11.4482 0.91378E+00 -0.0392
2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000
3 Cl- 0.15136E-03 -3.8200 0.13801E-03 -3.8601 0.91184E+00 -0.0401
4 SO4-- 0.10240E-29 -29.9897 0.74997E-30 -30.1250 0.73242E+00 -0.1352
5 HCO3- 0.11544E-23 -23.9376 0.10529E-23 -23.9776 0.91202E+00 -0.0400
6 HS- 0.79550E-05 -5.0994 0.72538E-05 -5.1394 0.91185E+00 -0.0401
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.15189E-02 -2.8185 0.11108E-02 -2.9544 0.73129E+00 -0.1359
9 Mg++ 0.47549E-06 -6.3229 0.34746E-06 -6.4591 0.73074E+00 -0.1362
10 Fe++ 0.66487E-10 -10.1773 0.48593E-10 -10.3134 0.73087E+00 -0.1362
11 Na+ 0.21637E-03 -3.6648 0.19728E-03 -3.7049 0.91175E+00 -0.0401
12 HSiO3- 0.46070E-07 -7.3366 0.42008E-07 -7.3767 0.91184E+00 -0.0401
13 Ca(HSiO3)+ 0.52241E-09 -9.2820 0.47646E-09 -9.3220 0.91204E+00 -0.0400
14 Mg(HSiO3)+ 0.29060E-12 -12.5367 0.26504E-12 -12.5767 0.91204E+00 -0.0400
15 NaHSiO3,aq 0.56010E-09 -9.2517 0.56010E-09 -9.2517 0.10000E+01 0.0000
16 CH4,aq 0.13098E-04 -4.8828 0.13092E-04 -4.8830 0.99956E+00 -0.0002
17 C2H6,aq 0.29040E-19 -19.5370 0.29028E-19 -19.5372 0.99956E+00 -0.0002
26 CaCl+ 0.85574E-07 -7.0677 0.78047E-07 -7.1076 0.91204E+00 -0.0400
27 CaCl2,aq 0.47767E-11 -11.3209 0.47767E-11 -11.3209 0.10000E+01 0.0000
28 CaOH+ 0.50066E-04 -4.3005 0.45663E-04 -4.3404 0.91204E+00 -0.0400
30 HCl,aq 0.96452E-16 -16.0157 0.96452E-16 -16.0157 0.10000E+01 0.0000
35 FeCl+ 0.50734E-14 -14.2947 0.46271E-14 -14.3347 0.91204E+00 -0.0400
38 FeO,aq 0.15108E-07 -7.8208 0.15108E-07 -7.8208 0.10000E+01 0.0000
39 FeOH+ 0.72749E-08 -8.1382 0.66350E-08 -8.1782 0.91204E+00 -0.0400
40 HFeO2- 0.73879E-05 -5.1315 0.67366E-05 -5.1716 0.91184E+00 -0.0401
41 FeO+ 0.14970E-17 -17.8248 0.13653E-17 -17.8648 0.91204E+00 -0.0400
43 FeO2- 0.12505E-10 -10.9029 0.11402E-10 -10.9430 0.91184E+00 -0.0401
44 HFeO2,aq 0.16233E-12 -12.7896 0.16233E-12 -12.7896 0.10000E+01 0.0000
45 H2,aq 0.38054E-02 -2.4196 0.38037E-02 -2.4198 0.99956E+00 -0.0002
48 MgCl+ 0.38445E-10 -10.4152 0.35064E-10 -10.4551 0.91204E+00 -0.0400
49 MgOH+ 0.22173E-06 -6.6542 0.20223E-06 -6.6942 0.91204E+00 -0.0400
50 NaCl,aq 0.45375E-08 -8.3432 0.45375E-08 -8.3432 0.10000E+01 0.0000
51 NaOH,aq 0.34719E-06 -6.4594 0.34719E-06 -6.4594 0.10000E+01 0.0000
53 OH- 0.31388E-02 -2.5032 0.28617E-02 -2.5434 0.91174E+00 -0.0401
56 H2S,aq 0.25019E-09 -9.6017 0.25008E-09 -9.6019 0.99956E+00 -0.0002
Charge balance for all species = -.3740E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3899506E-11 -.4163004E-02 -.4195496E+01 0.0000
2 H2O 0.1000000E+01 0.5551527E+02 0.9999902E+06 0.0000
3 Cl- 0.1513557E-03 0.1514459E-03 0.5368490E+01 7.5881
4 SO4-- 0.1023954E-29 -.9644450E-03 -.9263371E+02 -7.2287
5 HCO3- 0.1154430E-23 0.1309788E-04 0.7990887E+00 -12.5295
6 HS- 0.7954962E-05 0.9724002E-03 0.3215491E+02 6.3087
7 H4SiO4 0.1036850E-08 0.4818924E-07 0.4631107E-02 -8.9843
8 Ca++ 0.1518907E-02 0.1569059E-02 0.6287631E+02 19.9419
9 Mg++ 0.4754892E-06 0.6972596E-06 0.1694950E-01 16.4372
10 Fe++ 0.6648743E-10 0.7410396E-05 0.4137929E+00 12.5829
11 Na+ 0.2163725E-03 0.2167248E-03 0.4981792E+01 7.7432
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3641127E+00 -.4154143E-02 -.3599585E+00 0.0000000E+00
2 H2O 0.5547787E+02 0.5539711E+02 0.8075732E-01 0.0000000E+00
3 Cl- 0.1511235E-03 0.1511235E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.3297047E-03 -.9623922E-03 0.1292097E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1912231E-03 0.9703305E-03 -.1161554E-02 0.0000000E+00
7 H4SiO4 0.1059431E+00 0.4808667E-07 0.1059430E+00 0.0000000E+00
8 Ca++ 0.1565719E-02 0.1565719E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1650556E+00 0.6957755E-06 0.1650549E+00 0.0000000E+00
10 Fe++ 0.1564310E-01 0.7394623E-05 0.1563571E-01 0.0000000E+00
11 Na+ 0.2162635E-03 0.2162635E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.998005E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 14.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.6140E-02 -2.212 0.3582 -0.446 2.205 0.1513
lizardite 0.5297E-01 -1.276 14.68 1.167 90.36 5.639
magnetite 0.5168E-02 -2.287 1.196 0.078 7.365 0.2301
troilite-low 0.1305E-03 -3.884 0.1148E-01 -1.940 0.7064E-01 0.2373E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 16.244954 g Volume = 6.022916 cm3
Porosity: 11.4225% V(tot) - V(min): 0.77668E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 14.4990000 g log = 1.1613
Original solution: 999.9993000 g
Original solution / Rock added: 68.97 (Water/Rock Ratio), log = 1.8387
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 4.9270 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.7230E-02 0.8701 0.3099E-01 0.3562E-01
CO2,gas 0.4734E-28 1.0458 0.2439E-27 0.2332E-27
CH4,gas 0.2069E-02 1.0748 0.1096E-01 0.1019E-01
H2,gas 0.9907E+00 1.0032 0.4897E+01 0.4881E+01
H2S,gas 0.4354E-09 0.9666 0.2074E-08 0.2145E-08
S2,gas 0.1417E-44 1.0000 0.6983E-44 0.6983E-44
CO,gas 0.7538E-31 1.0000 0.3714E-30 0.3714E-30
SO3,gas 0.2572E-77 1.0000 0.1267E-76 0.1267E-76
O2,gas 0.1232E-18 1.0000 0.6070E-18 0.6070E-18
SO2,gas 0.1756E-47 1.0000 0.8654E-47 0.8654E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.43 -28.61 -9.538 0.39036E+05 -27.613
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40388E+04 -1.960
4 H2,gas 9.42 9.11 -0.31 -0.177 0.42302E+03 0.690
5 H2S,gas -6.90 -16.59 -9.68 -4.842 0.13211E+05 -8.683
6 S2,gas -6.24 -51.39 -45.16 -6.947 0.61606E+05 -44.156
7 CO,gas 5.11 -26.32 -31.43 -9.671 0.42880E+05 -30.430
8 SO3,gas 24.88 -53.02 -77.90 -19.474 0.10627E+06 -76.897
9 O2,gas 66.26 -18.22 -84.47 -56.317 0.11525E+06 -83.475
10 SO2,gas 4.15 -43.91 -48.06 -12.817 0.65571E+05 -47.063
11 HCl,gas 7.30 -15.31 -22.61 -11.305 0.30848E+05 -22.611
17 andradite 51.87 48.93 -2.94 -0.153 0.40089E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.41 -3.27 -0.327 0.44602E+04
36 hedenbergite 19.24 14.56 -4.68 -0.468 0.63911E+04
42 fayalite 19.91 16.18 -3.73 -0.533 0.50879E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.78 -2.79 -0.233 0.38078E+04
49 hematite 18.00 16.06 -1.94 -0.236 0.26516E+04
50 iron 24.46 21.69 -2.76 -0.582 0.37708E+04
59 magnesioferrite 36.36 32.49 -3.87 -0.316 0.52767E+04
62 monticellite 32.00 27.39 -4.60 -0.657 0.62768E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.58 -3.19 -0.797 0.43486E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.71 -0.64 -0.236 0.87492E+03
91 walstromite 14.76 10.96 -3.80 -0.760 0.51841E+04
92 wollastonite 13.43 10.96 -2.47 -0.495 0.33750E+04
93 pseudo-wollastonite 14.17 10.96 -3.21 -0.643 0.43860E+04
94 akaganeite 10.87 8.03 -2.84 -0.614 0.38769E+04
102 portlandite 22.80 19.94 -2.86 -0.572 0.39053E+04
103 tobermorite 11.34 7.63 -3.71 -1.013 0.50628E+04
106 ferrous-oxide 13.53 12.58 -0.95 -0.238 0.12981E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 14.4990000 g
New total amount of reactant added: 15.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3728E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 15.4990000
Water: Moles liquid = 0.5538E+02 kg liquid = 0.9977E+00
Moles total = 0.5548E+02 kg total = 0.9994E+00 Activity = 0.9999
Stoichiometric ionic strength = .2017934E-02 Osmotic coef. = 0.9662
True ionic strength = .5138149E-02
Chg. balance for total moles = -.3728E-13 Max. difference allowed = 0.1520E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.36700E-11 -11.4353 0.33467E-11 -11.4754 0.91192E+00 -0.0400
2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000
3 Cl- 0.15228E-03 -3.8174 0.13856E-03 -3.8584 0.90986E+00 -0.0410
4 SO4-- 0.86596E-30 -30.0625 0.62893E-30 -30.2014 0.72628E+00 -0.1389
5 HCO3- 0.93274E-24 -24.0302 0.84885E-24 -24.0712 0.91006E+00 -0.0409
6 HS- 0.82934E-05 -5.0813 0.75460E-05 -5.1223 0.90988E+00 -0.0410
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.16199E-02 -2.7905 0.11746E-02 -2.9301 0.72510E+00 -0.1396
9 Mg++ 0.42306E-06 -6.3736 0.30652E-06 -6.5135 0.72452E+00 -0.1400
10 Fe++ 0.60543E-10 -10.2179 0.43873E-10 -10.3578 0.72465E+00 -0.1399
11 Na+ 0.22026E-03 -3.6571 0.20039E-03 -3.6981 0.90977E+00 -0.0411
12 HSiO3- 0.49156E-07 -7.3084 0.44726E-07 -7.3494 0.90986E+00 -0.0410
13 Ca(HSiO3)+ 0.58944E-09 -9.2296 0.53644E-09 -9.2705 0.91008E+00 -0.0409
14 Mg(HSiO3)+ 0.27353E-12 -12.5630 0.24893E-12 -12.6039 0.91008E+00 -0.0409
15 NaHSiO3,aq 0.60573E-09 -9.2177 0.60573E-09 -9.2177 0.10000E+01 0.0000
16 CH4,aq 0.13100E-04 -4.8827 0.13094E-04 -4.8829 0.99953E+00 -0.0002
17 C2H6,aq 0.27097E-19 -19.5671 0.27084E-19 -19.5673 0.99953E+00 -0.0002
26 CaCl+ 0.91045E-07 -7.0407 0.82858E-07 -7.0817 0.91008E+00 -0.0409
27 CaCl2,aq 0.50911E-11 -11.2932 0.50911E-11 -11.2932 0.10000E+01 0.0000
28 CaOH+ 0.56491E-04 -4.2480 0.51411E-04 -4.2889 0.91008E+00 -0.0409
30 HCl,aq 0.90948E-16 -16.0412 0.90948E-16 -16.0412 0.10000E+01 0.0000
35 FeCl+ 0.46085E-14 -14.3364 0.41941E-14 -14.3774 0.91008E+00 -0.0409
38 FeO,aq 0.15463E-07 -7.8107 0.15463E-07 -7.8107 0.10000E+01 0.0000
39 FeOH+ 0.70082E-08 -8.1544 0.63780E-08 -8.1953 0.91008E+00 -0.0409
40 HFeO2- 0.80678E-05 -5.0932 0.73406E-05 -5.1343 0.90986E+00 -0.0410
41 FeO+ 0.13928E-17 -17.8561 0.12676E-17 -17.8970 0.91008E+00 -0.0409
43 FeO2- 0.13189E-10 -10.8798 0.12000E-10 -10.9208 0.90986E+00 -0.0410
44 HFeO2,aq 0.16046E-12 -12.7946 0.16046E-12 -12.7946 0.10000E+01 0.0000
45 H2,aq 0.40796E-02 -2.3894 0.40777E-02 -2.3896 0.99953E+00 -0.0002
48 MgCl+ 0.34122E-10 -10.4670 0.31054E-10 -10.5079 0.91008E+00 -0.0409
49 MgOH+ 0.20871E-06 -6.6805 0.18994E-06 -6.7214 0.91008E+00 -0.0409
50 NaCl,aq 0.46271E-08 -8.3347 0.46271E-08 -8.3347 0.10000E+01 0.0000
51 NaOH,aq 0.37547E-06 -6.4254 0.37547E-06 -6.4254 0.10000E+01 0.0000
53 OH- 0.33491E-02 -2.4751 0.30469E-02 -2.5161 0.90976E+00 -0.0411
56 H2S,aq 0.24447E-09 -9.6118 0.24435E-09 -9.6120 0.99953E+00 -0.0002
Charge balance for all species = -.3739E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3670015E-11 -.4450353E-02 -.4485048E+01 0.0000
2 H2O 0.1000000E+01 0.5551577E+02 0.9999903E+06 0.0000
3 Cl- 0.1522813E-03 0.1523770E-03 0.5401451E+01 7.6170
4 SO4-- 0.8659611E-30 -.1032992E-02 -.9921674E+02 -7.2506
5 HCO3- 0.9327412E-24 0.1309980E-04 0.7991988E+00 -12.5958
6 HS- 0.8293439E-05 0.1041286E-02 0.3443250E+02 6.3531
7 H4SiO4 0.1036837E-08 0.5138855E-07 0.4938525E-02 -8.9843
8 Ca++ 0.1619940E-02 0.1676523E-02 0.6718208E+02 20.0206
9 Mg++ 0.4230626E-06 0.6318047E-06 0.1535824E-01 16.4372
10 Fe++ 0.6054330E-10 0.8090382E-05 0.4517591E+00 12.5929
11 Na+ 0.2202603E-03 0.2206410E-03 0.5071768E+01 7.7772
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3892265E+00 -.4440230E-02 -.3847863E+00 0.0000000E+00
2 H2O 0.5547582E+02 0.5538949E+02 0.8632878E-01 0.0000000E+00
3 Cl- 0.1520304E-03 0.1520304E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.3506855E-03 -.1030643E-02 0.1381328E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2044119E-03 0.1038918E-02 -.1243329E-02 0.0000000E+00
7 H4SiO4 0.1132500E+00 0.5127166E-07 0.1132500E+00 0.0000000E+00
8 Ca++ 0.1672709E-02 0.1672709E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1764395E+00 0.6303676E-06 0.1764389E+00 0.0000000E+00
10 Fe++ 0.1672201E-01 0.8071980E-05 0.1671394E-01 0.0000000E+00
11 Na+ 0.2201391E-03 0.2201391E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2082E-16 Mass of aqueous solution: 0.997868E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 15.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.6564E-02 -2.183 0.3829 -0.417 2.205 0.1617
lizardite 0.5662E-01 -1.247 15.69 1.196 90.36 6.028
magnetite 0.5525E-02 -2.258 1.279 0.107 7.366 0.2460
troilite-low 0.1380E-03 -3.860 0.1213E-01 -1.916 0.6986E-01 0.2509E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 17.365351 g Volume = 6.438313 cm3
Porosity: 10.5740% V(tot) - V(min): 0.76129E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 15.4990000 g log = 1.1903
Original solution: 999.9993000 g
Original solution / Rock added: 64.52 (Water/Rock Ratio), log = 1.8097
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 5.2777 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.6819E-02 0.8611 0.3099E-01 0.3599E-01
CO2,gas 0.3332E-28 1.0504 0.1847E-27 0.1758E-27
CH4,gas 0.1920E-02 1.0813 0.1096E-01 0.1013E-01
H2,gas 0.9913E+00 1.0035 0.5250E+01 0.5232E+01
H2S,gas 0.3981E-09 0.9643 0.2026E-08 0.2101E-08
S2,gas 0.1099E-44 1.0000 0.5801E-44 0.5801E-44
CO,gas 0.5712E-31 1.0000 0.3015E-30 0.3015E-30
SO3,gas 0.1776E-77 1.0000 0.9374E-77 0.9374E-77
O2,gas 0.1001E-18 1.0000 0.5281E-18 0.5281E-18
SO2,gas 0.1300E-47 1.0000 0.6863E-47 0.6863E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.55 -28.73 -9.578 0.39201E+05 -27.734
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40387E+04 -1.960
4 H2,gas 9.42 9.14 -0.28 -0.160 0.38181E+03 0.720
5 H2S,gas -6.90 -16.60 -9.69 -4.847 0.13224E+05 -8.693
6 S2,gas -6.24 -51.47 -45.24 -6.959 0.61715E+05 -44.236
7 CO,gas 5.11 -26.41 -31.52 -9.699 0.43003E+05 -30.521
8 SO3,gas 24.88 -53.15 -78.03 -19.507 0.10645E+06 -77.028
9 O2,gas 66.26 -18.28 -84.54 -56.357 0.11533E+06 -83.535
10 SO2,gas 4.15 -44.01 -48.16 -12.844 0.65709E+05 -47.163
11 HCl,gas 7.30 -15.33 -22.64 -11.318 0.30883E+05 -22.636
17 andradite 51.87 49.16 -2.71 -0.141 0.37005E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.49 -3.19 -0.319 0.43528E+04
36 hedenbergite 19.24 14.65 -4.60 -0.460 0.62699E+04
42 fayalite 19.91 16.20 -3.71 -0.530 0.50604E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.81 -2.76 -0.230 0.37666E+04
49 hematite 18.00 16.05 -1.95 -0.237 0.26653E+04
50 iron 24.46 21.73 -2.72 -0.573 0.37158E+04
59 magnesioferrite 36.36 32.48 -3.88 -0.317 0.52904E+04
62 monticellite 32.00 27.47 -4.52 -0.646 0.61694E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.59 -3.18 -0.794 0.43349E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.71 -0.65 -0.238 0.88174E+03
91 walstromite 14.76 11.04 -3.72 -0.744 0.50767E+04
92 wollastonite 13.43 11.04 -2.40 -0.479 0.32676E+04
93 pseudo-wollastonite 14.17 11.04 -3.14 -0.627 0.42786E+04
94 akaganeite 10.87 8.02 -2.85 -0.616 0.38838E+04
102 portlandite 22.80 20.02 -2.78 -0.557 0.37979E+04
103 tobermorite 11.34 7.69 -3.65 -0.995 0.49733E+04
106 ferrous-oxide 13.53 12.59 -0.94 -0.235 0.12844E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 15.4990000 g
New total amount of reactant added: 16.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3737E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 16.4990000
Water: Moles liquid = 0.5537E+02 kg liquid = 0.9976E+00
Moles total = 0.5547E+02 kg total = 0.9994E+00 Activity = 0.9999
Stoichiometric ionic strength = .2133909E-02 Osmotic coef. = 0.9655
True ionic strength = .5450858E-02
Chg. balance for total moles = -.3737E-13 Max. difference allowed = 0.1529E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.34674E-11 -11.4600 0.31558E-11 -11.5009 0.91013E+00 -0.0409
2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000
3 Cl- 0.15321E-03 -3.8147 0.13911E-03 -3.8566 0.90797E+00 -0.0419
4 SO4-- 0.74070E-30 -30.1304 0.53361E-30 -30.2728 0.72042E+00 -0.1424
5 HCO3- 0.76426E-24 -24.1168 0.69408E-24 -24.1586 0.90817E+00 -0.0418
6 HS- 0.86246E-05 -5.0643 0.78310E-05 -5.1062 0.90799E+00 -0.0419
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.17207E-02 -2.7643 0.12375E-02 -2.9075 0.71918E+00 -0.1432
9 Mg++ 0.37928E-06 -6.4210 0.27254E-06 -6.5646 0.71858E+00 -0.1435
10 Fe++ 0.55466E-10 -10.2560 0.39864E-10 -10.3994 0.71871E+00 -0.1434
11 Na+ 0.22415E-03 -3.6495 0.20350E-03 -3.6914 0.90787E+00 -0.0420
12 HSiO3- 0.52239E-07 -7.2820 0.47432E-07 -7.3239 0.90797E+00 -0.0419
13 Ca(HSiO3)+ 0.65993E-09 -9.1805 0.59934E-09 -9.2223 0.90819E+00 -0.0418
14 Mg(HSiO3)+ 0.25846E-12 -12.5876 0.23473E-12 -12.6294 0.90819E+00 -0.0418
15 NaHSiO3,aq 0.65235E-09 -9.1855 0.65235E-09 -9.1855 0.10000E+01 0.0000
16 CH4,aq 0.13102E-04 -4.8827 0.13095E-04 -4.8829 0.99950E+00 -0.0002
17 C2H6,aq 0.25397E-19 -19.5952 0.25385E-19 -19.5954 0.99950E+00 -0.0002
26 CaCl+ 0.96500E-07 -7.0155 0.87641E-07 -7.0573 0.90819E+00 -0.0418
27 CaCl2,aq 0.54064E-11 -11.2671 0.54064E-11 -11.2671 0.10000E+01 0.0000
28 CaOH+ 0.63246E-04 -4.1990 0.57440E-04 -4.2408 0.90819E+00 -0.0418
30 HCl,aq 0.86100E-16 -16.0650 0.86100E-16 -16.0650 0.10000E+01 0.0000
35 FeCl+ 0.42128E-14 -14.3754 0.38261E-14 -14.4172 0.90819E+00 -0.0418
38 FeO,aq 0.15801E-07 -7.8013 0.15801E-07 -7.8013 0.10000E+01 0.0000
39 FeOH+ 0.67672E-08 -8.1696 0.61459E-08 -8.2114 0.90819E+00 -0.0418
40 HFeO2- 0.87618E-05 -5.0574 0.79554E-05 -5.0993 0.90797E+00 -0.0419
41 FeO+ 0.13019E-17 -17.8854 0.11824E-17 -17.9273 0.90819E+00 -0.0418
43 FeO2- 0.13865E-10 -10.8581 0.12589E-10 -10.9000 0.90797E+00 -0.0419
44 HFeO2,aq 0.15873E-12 -12.7993 0.15873E-12 -12.7993 0.10000E+01 0.0000
45 H2,aq 0.43538E-02 -2.3611 0.43517E-02 -2.3613 0.99950E+00 -0.0002
48 MgCl+ 0.30524E-10 -10.5154 0.27721E-10 -10.5572 0.90819E+00 -0.0418
49 MgOH+ 0.19721E-06 -6.7051 0.17910E-06 -6.7469 0.90819E+00 -0.0418
50 NaCl,aq 0.47177E-08 -8.3263 0.47177E-08 -8.3263 0.10000E+01 0.0000
51 NaOH,aq 0.40437E-06 -6.3932 0.40437E-06 -6.3932 0.10000E+01 0.0000
53 OH- 0.35592E-02 -2.4487 0.32312E-02 -2.4906 0.90786E+00 -0.0420
56 H2S,aq 0.23923E-09 -9.6212 0.23911E-09 -9.6214 0.99950E+00 -0.0002
Charge balance for all species = -.3757E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3467402E-11 -.4737839E-02 -.4774734E+01 0.0000
2 H2O 0.1000000E+01 0.5551626E+02 0.9999905E+06 0.0000
3 Cl- 0.1532072E-03 0.1533085E-03 0.5434421E+01 7.6442
4 SO4-- 0.7406992E-30 -.1101558E-02 -.1058014E+03 -7.2710
5 HCO3- 0.7642634E-24 0.1310172E-04 0.7993089E+00 -12.6577
6 HS- 0.8624561E-05 0.1110183E-02 0.3671041E+02 6.3947
7 H4SiO4 0.1036824E-08 0.5458852E-07 0.5246003E-02 -8.9843
8 Ca++ 0.1720675E-02 0.1784018E-02 0.7148904E+02 20.0943
9 Mg++ 0.3792752E-06 0.5765150E-06 0.1401411E-01 16.4372
10 Fe++ 0.5546583E-10 0.8784396E-05 0.4905078E+00 12.6024
11 Na+ 0.2241486E-03 0.2245583E-03 0.5161769E+01 7.8095
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4143404E+00 -.4726370E-02 -.4096140E+00 0.0000000E+00
2 H2O 0.5547377E+02 0.5538187E+02 0.9190020E-01 0.0000000E+00
3 Cl- 0.1529373E-03 0.1529373E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.3716662E-03 -.1098892E-02 0.1470558E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2176006E-03 0.1107495E-02 -.1325096E-02 0.0000000E+00
7 H4SiO4 0.1205569E+00 0.5445638E-07 0.1205569E+00 0.0000000E+00
8 Ca++ 0.1779699E-02 0.1779699E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1878234E+00 0.5751194E-06 0.1878229E+00 0.0000000E+00
10 Fe++ 0.1780092E-01 0.8763131E-05 0.1779216E-01 0.0000000E+00
11 Na+ 0.2240147E-03 0.2240147E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.6245E-16 Mass of aqueous solution: 0.997730E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 16.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.6988E-02 -2.156 0.4076 -0.390 2.205 0.1721
lizardite 0.6028E-01 -1.220 16.70 1.223 90.36 6.417
magnetite 0.5882E-02 -2.230 1.362 0.134 7.366 0.2619
troilite-low 0.1455E-03 -3.837 0.1279E-01 -1.893 0.6917E-01 0.2645E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 18.485745 g Volume = 6.853710 cm3
Porosity: 9.8149% V(tot) - V(min): 0.74589E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 16.4990000 g log = 1.2175
Original solution: 999.9993000 g
Original solution / Rock added: 60.61 (Water/Rock Ratio), log = 1.7825
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 5.6282 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.6461E-02 0.8523 0.3099E-01 0.3636E-01
CO2,gas 0.2398E-28 1.0553 0.1424E-27 0.1349E-27
CH4,gas 0.1790E-02 1.0880 0.1096E-01 0.1007E-01
H2,gas 0.9917E+00 1.0037 0.5602E+01 0.5582E+01
H2S,gas 0.3662E-09 0.9620 0.1983E-08 0.2061E-08
S2,gas 0.8666E-45 1.0000 0.4877E-44 0.4877E-44
CO,gas 0.4408E-31 1.0000 0.2481E-30 0.2481E-30
SO3,gas 0.1256E-77 1.0000 0.7071E-77 0.7071E-77
O2,gas 0.8239E-19 1.0000 0.4637E-18 0.4637E-18
SO2,gas 0.9818E-48 1.0000 0.5526E-47 0.5526E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.66 -28.85 -9.615 0.39355E+05 -27.846
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40387E+04 -1.960
4 H2,gas 9.42 9.17 -0.25 -0.144 0.34328E+03 0.748
5 H2S,gas -6.90 -16.61 -9.70 -4.851 0.13237E+05 -8.703
6 S2,gas -6.24 -51.55 -45.31 -6.971 0.61818E+05 -44.312
7 CO,gas 5.11 -26.49 -31.61 -9.725 0.43119E+05 -30.605
8 SO3,gas 24.88 -53.27 -78.15 -19.538 0.10662E+06 -77.150
9 O2,gas 66.26 -18.33 -84.59 -56.394 0.11541E+06 -83.592
10 SO2,gas 4.15 -44.11 -48.26 -12.869 0.65837E+05 -47.258
11 HCl,gas 7.30 -15.36 -22.66 -11.330 0.30915E+05 -22.660
17 andradite 51.87 49.37 -2.50 -0.130 0.34118E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.56 -3.12 -0.312 0.42523E+04
36 hedenbergite 19.24 14.73 -4.51 -0.451 0.61566E+04
42 fayalite 19.91 16.22 -3.69 -0.527 0.50348E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.84 -2.73 -0.228 0.37281E+04
49 hematite 18.00 16.04 -1.96 -0.238 0.26781E+04
50 iron 24.46 21.77 -2.69 -0.565 0.36644E+04
59 magnesioferrite 36.36 32.47 -3.89 -0.317 0.53032E+04
62 monticellite 32.00 27.55 -4.45 -0.635 0.60689E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.60 -3.17 -0.792 0.43220E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.72 -0.65 -0.239 0.88813E+03
91 walstromite 14.76 11.11 -3.65 -0.729 0.49762E+04
92 wollastonite 13.43 11.11 -2.32 -0.464 0.31671E+04
93 pseudo-wollastonite 14.17 11.11 -3.06 -0.612 0.41781E+04
94 akaganeite 10.87 8.02 -2.85 -0.617 0.38902E+04
101 jennite 29.46 24.51 -4.94 -0.637 0.67432E+04
102 portlandite 22.80 20.09 -2.71 -0.542 0.36974E+04
103 tobermorite 11.34 7.75 -3.58 -0.978 0.48896E+04
106 ferrous-oxide 13.53 12.60 -0.93 -0.233 0.12715E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 16.4990000 g
New total amount of reactant added: 17.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3740E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 17.4990000
Water: Moles liquid = 0.5537E+02 kg liquid = 0.9974E+00
Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999
Stoichiometric ionic strength = .2249958E-02 Osmotic coef. = 0.9647
True ionic strength = .5763036E-02
Chg. balance for total moles = -.3740E-13 Max. difference allowed = 0.1538E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.32872E-11 -11.4832 0.29861E-11 -11.5249 0.90841E+00 -0.0417
2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000
3 Cl- 0.15413E-03 -3.8121 0.13967E-03 -3.8549 0.90614E+00 -0.0428
4 SO4-- 0.63986E-30 -30.1939 0.45738E-30 -30.3397 0.71481E+00 -0.1458
5 HCO3- 0.63396E-24 -24.1979 0.57459E-24 -24.2406 0.90635E+00 -0.0427
6 HS- 0.89489E-05 -5.0482 0.81091E-05 -5.0910 0.90616E+00 -0.0428
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.18211E-02 -2.7397 0.12994E-02 -2.8863 0.71352E+00 -0.1466
9 Mg++ 0.34230E-06 -6.4656 0.24402E-06 -6.6126 0.71290E+00 -0.1470
10 Fe++ 0.51087E-10 -10.2917 0.36427E-10 -10.4386 0.71304E+00 -0.1469
11 Na+ 0.22804E-03 -3.6420 0.20661E-03 -3.6848 0.90604E+00 -0.0429
12 HSiO3- 0.55318E-07 -7.2571 0.50126E-07 -7.2999 0.90614E+00 -0.0428
13 Ca(HSiO3)+ 0.73379E-09 -9.1344 0.66509E-09 -9.1771 0.90638E+00 -0.0427
14 Mg(HSiO3)+ 0.24505E-12 -12.6107 0.22211E-12 -12.6534 0.90638E+00 -0.0427
15 NaHSiO3,aq 0.69996E-09 -9.1549 0.69996E-09 -9.1549 0.10000E+01 0.0000
16 CH4,aq 0.13104E-04 -4.8826 0.13097E-04 -4.8828 0.99948E+00 -0.0002
17 C2H6,aq 0.23899E-19 -19.6216 0.23886E-19 -19.6219 0.99948E+00 -0.0002
26 CaCl+ 0.10194E-06 -6.9917 0.92397E-07 -7.0343 0.90638E+00 -0.0427
27 CaCl2,aq 0.57228E-11 -11.2424 0.57228E-11 -11.2424 0.10000E+01 0.0000
28 CaOH+ 0.70325E-04 -4.1529 0.63741E-04 -4.1956 0.90638E+00 -0.0427
30 HCl,aq 0.81798E-16 -16.0873 0.81798E-16 -16.0873 0.10000E+01 0.0000
35 FeCl+ 0.38728E-14 -14.4120 0.35102E-14 -14.4547 0.90638E+00 -0.0427
38 FeO,aq 0.16126E-07 -7.7925 0.16126E-07 -7.7925 0.10000E+01 0.0000
39 FeOH+ 0.65481E-08 -8.1839 0.59351E-08 -8.2266 0.90638E+00 -0.0427
40 HFeO2- 0.94691E-05 -5.0237 0.85803E-05 -5.0665 0.90614E+00 -0.0428
41 FeO+ 0.12218E-17 -17.9130 0.11075E-17 -17.9557 0.90638E+00 -0.0427
43 FeO2- 0.14534E-10 -10.8376 0.13170E-10 -10.8804 0.90614E+00 -0.0428
44 HFeO2,aq 0.15712E-12 -12.8038 0.15712E-12 -12.8038 0.10000E+01 0.0000
45 H2,aq 0.46282E-02 -2.3346 0.46257E-02 -2.3348 0.99948E+00 -0.0002
48 MgCl+ 0.27495E-10 -10.5608 0.24921E-10 -10.6034 0.90638E+00 -0.0427
49 MgOH+ 0.18698E-06 -6.7282 0.16948E-06 -6.7709 0.90638E+00 -0.0427
50 NaCl,aq 0.48091E-08 -8.3179 0.48091E-08 -8.3179 0.10000E+01 0.0000
51 NaOH,aq 0.43388E-06 -6.3626 0.43388E-06 -6.3626 0.10000E+01 0.0000
53 OH- 0.37690E-02 -2.4238 0.34148E-02 -2.4666 0.90603E+00 -0.0429
56 H2S,aq 0.23441E-09 -9.6300 0.23429E-09 -9.6302 0.99948E+00 -0.0002
Charge balance for all species = -.3748E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3287167E-11 -.5025458E-02 -.5064548E+01 0.0000
2 H2O 0.1000000E+01 0.5551675E+02 0.9999906E+06 0.0000
3 Cl- 0.1541334E-03 0.1542402E-03 0.5467400E+01 7.6700
4 SO4-- 0.6398623E-30 -.1170142E-02 -.1123877E+03 -7.2899
5 HCO3- 0.6339570E-24 0.1310364E-04 0.7994190E+00 -12.7157
6 HS- 0.8948870E-05 0.1179091E-02 0.3898866E+02 6.4339
7 H4SiO4 0.1036811E-08 0.5778914E-07 0.5553536E-02 -8.9843
8 Ca++ 0.1821117E-02 0.1891545E-02 0.7579718E+02 20.1635
9 Mg++ 0.3422967E-06 0.5293049E-06 0.1286640E-01 16.4372
10 Fe++ 0.5108698E-10 0.9491817E-05 0.5300045E+00 12.6112
11 Na+ 0.2280374E-03 0.2284768E-03 0.5251794E+01 7.8400
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4394542E+00 -.5012558E-02 -.4344417E+00 0.0000000E+00
2 H2O 0.5547172E+02 0.5537424E+02 0.9747159E-01 0.0000000E+00
3 Cl- 0.1538443E-03 0.1538443E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.3926470E-03 -.1167139E-02 0.1559786E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2307893E-03 0.1176065E-02 -.1406854E-02 0.0000000E+00
7 H4SiO4 0.1278639E+00 0.5764080E-07 0.1278638E+00 0.0000000E+00
8 Ca++ 0.1886689E-02 0.1886689E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1992074E+00 0.5279462E-06 0.1992068E+00 0.0000000E+00
10 Fe++ 0.1887983E-01 0.9467453E-05 0.1887036E-01 0.0000000E+00
11 Na+ 0.2278903E-03 0.2278903E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1388E-16 Mass of aqueous solution: 0.997593E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 17.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.7411E-02 -2.130 0.4323 -0.364 2.205 0.1826
lizardite 0.6393E-01 -1.194 17.72 1.248 90.36 6.806
magnetite 0.6239E-02 -2.205 1.444 0.160 7.367 0.2778
troilite-low 0.1529E-03 -3.816 0.1344E-01 -1.871 0.6857E-01 0.2780E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 19.606138 g Volume = 7.269107 cm3
Porosity: 9.1316% V(tot) - V(min): 0.73049E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 17.4990000 g log = 1.2430
Original solution: 999.9993000 g
Original solution / Rock added: 57.15 (Water/Rock Ratio), log = 1.7570
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 5.9787 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.6146E-02 0.8435 0.3099E-01 0.3674E-01
CO2,gas 0.1760E-28 1.0603 0.1115E-27 0.1052E-27
CH4,gas 0.1674E-02 1.0948 0.1096E-01 0.1001E-01
H2,gas 0.9922E+00 1.0039 0.5955E+01 0.5932E+01
H2S,gas 0.3386E-09 0.9597 0.1943E-08 0.2024E-08
S2,gas 0.6931E-45 1.0000 0.4144E-44 0.4144E-44
CO,gas 0.3455E-31 1.0000 0.2066E-30 0.2066E-30
SO3,gas 0.9077E-78 1.0000 0.5427E-77 0.5427E-77
O2,gas 0.6864E-19 1.0000 0.4104E-18 0.4104E-18
SO2,gas 0.7540E-48 1.0000 0.4508E-47 0.4508E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.77 -28.95 -9.651 0.39500E+05 -27.953
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40386E+04 -1.960
4 H2,gas 9.42 9.19 -0.23 -0.129 0.30709E+03 0.775
5 H2S,gas -6.90 -16.62 -9.71 -4.856 0.13249E+05 -8.712
6 S2,gas -6.24 -51.62 -45.38 -6.982 0.61915E+05 -44.383
7 CO,gas 5.11 -26.57 -31.68 -9.749 0.43227E+05 -30.685
8 SO3,gas 24.88 -53.39 -78.27 -19.566 0.10678E+06 -77.265
9 O2,gas 66.26 -18.39 -84.64 -56.430 0.11548E+06 -83.645
10 SO2,gas 4.15 -44.20 -48.35 -12.892 0.65958E+05 -47.346
11 HCl,gas 7.30 -15.38 -22.68 -11.341 0.30945E+05 -22.682
17 andradite 51.87 49.57 -2.30 -0.120 0.31406E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.63 -3.05 -0.305 0.41579E+04
36 hedenbergite 19.24 14.81 -4.43 -0.443 0.60501E+04
42 fayalite 19.91 16.24 -3.67 -0.525 0.50106E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.86 -2.71 -0.226 0.36919E+04
49 hematite 18.00 16.03 -1.97 -0.239 0.26902E+04
50 iron 24.46 21.80 -2.65 -0.558 0.36162E+04
59 magnesioferrite 36.36 32.47 -3.90 -0.318 0.53153E+04
62 monticellite 32.00 27.62 -4.38 -0.626 0.59744E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.61 -3.16 -0.790 0.43100E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.241 0.89412E+03
91 walstromite 14.76 11.18 -3.58 -0.716 0.48817E+04
92 wollastonite 13.43 11.18 -2.25 -0.450 0.30727E+04
93 pseudo-wollastonite 14.17 11.18 -2.99 -0.599 0.40836E+04
94 akaganeite 10.87 8.01 -2.86 -0.617 0.38962E+04
101 jennite 29.46 24.63 -4.83 -0.622 0.65858E+04
102 portlandite 22.80 20.16 -2.64 -0.528 0.36029E+04
103 tobermorite 11.34 7.81 -3.53 -0.962 0.48110E+04
106 ferrous-oxide 13.53 12.61 -0.92 -0.231 0.12594E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 17.4990000 g
New total amount of reactant added: 18.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3744E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 18.4990000
Water: Moles liquid = 0.5536E+02 kg liquid = 0.9973E+00
Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999
Stoichiometric ionic strength = .2366077E-02 Osmotic coef. = 0.9640
True ionic strength = .6074693E-02
Chg. balance for total moles = -.3744E-13 Max. difference allowed = 0.1548E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.31258E-11 -11.5050 0.28343E-11 -11.5476 0.90676E+00 -0.0425
2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000
3 Cl- 0.15506E-03 -3.8095 0.14023E-03 -3.8531 0.90438E+00 -0.0436
4 SO4-- 0.55760E-30 -30.2537 0.39558E-30 -30.4028 0.70943E+00 -0.1491
5 HCO3- 0.53161E-24 -24.2744 0.48089E-24 -24.3180 0.90460E+00 -0.0435
6 HS- 0.92668E-05 -5.0331 0.83809E-05 -5.0767 0.90440E+00 -0.0436
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.19213E-02 -2.7164 0.13604E-02 -2.8663 0.70809E+00 -0.1499
9 Mg++ 0.31076E-06 -6.5076 0.21985E-06 -6.6579 0.70745E+00 -0.1503
10 Fe++ 0.47278E-10 -10.3253 0.33454E-10 -10.4756 0.70759E+00 -0.1502
11 Na+ 0.23193E-03 -3.6346 0.20973E-03 -3.6783 0.90427E+00 -0.0437
12 HSiO3- 0.58394E-07 -7.2336 0.52810E-07 -7.2773 0.90438E+00 -0.0436
13 Ca(HSiO3)+ 0.81097E-09 -9.0910 0.73362E-09 -9.1345 0.90463E+00 -0.0435
14 Mg(HSiO3)+ 0.23305E-12 -12.6326 0.21082E-12 -12.6761 0.90463E+00 -0.0435
15 NaHSiO3,aq 0.74856E-09 -9.1258 0.74856E-09 -9.1258 0.10000E+01 0.0000
16 CH4,aq 0.13106E-04 -4.8825 0.13098E-04 -4.8828 0.99945E+00 -0.0002
17 C2H6,aq 0.22568E-19 -19.6465 0.22555E-19 -19.6468 0.99945E+00 -0.0002
26 CaCl+ 0.10737E-06 -6.9691 0.97129E-07 -7.0126 0.90463E+00 -0.0435
27 CaCl2,aq 0.60403E-11 -11.2189 0.60403E-11 -11.2189 0.10000E+01 0.0000
28 CaOH+ 0.77722E-04 -4.1095 0.70309E-04 -4.1530 0.90463E+00 -0.0435
30 HCl,aq 0.77955E-16 -16.1082 0.77955E-16 -16.1082 0.10000E+01 0.0000
35 FeCl+ 0.35781E-14 -14.4464 0.32368E-14 -14.4899 0.90463E+00 -0.0435
38 FeO,aq 0.16439E-07 -7.7841 0.16439E-07 -7.7841 0.10000E+01 0.0000
39 FeOH+ 0.63480E-08 -8.1974 0.57425E-08 -8.2409 0.90463E+00 -0.0435
40 HFeO2- 0.10189E-04 -4.9919 0.92150E-05 -5.0355 0.90438E+00 -0.0436
41 FeO+ 0.11509E-17 -17.9390 0.10411E-17 -17.9825 0.90463E+00 -0.0435
43 FeO2- 0.15195E-10 -10.8183 0.13742E-10 -10.8619 0.90438E+00 -0.0436
44 HFeO2,aq 0.15562E-12 -12.8079 0.15562E-12 -12.8079 0.10000E+01 0.0000
45 H2,aq 0.49026E-02 -2.3096 0.48999E-02 -2.3098 0.99945E+00 -0.0002
48 MgCl+ 0.24920E-10 -10.6035 0.22543E-10 -10.6470 0.90463E+00 -0.0435
49 MgOH+ 0.17782E-06 -6.7500 0.16086E-06 -6.7935 0.90463E+00 -0.0435
50 NaCl,aq 0.49014E-08 -8.3097 0.49014E-08 -8.3097 0.10000E+01 0.0000
51 NaOH,aq 0.46401E-06 -6.3335 0.46401E-06 -6.3335 0.10000E+01 0.0000
53 OH- 0.39785E-02 -2.4003 0.35977E-02 -2.4440 0.90427E+00 -0.0437
56 H2S,aq 0.22996E-09 -9.6383 0.22983E-09 -9.6386 0.99945E+00 -0.0002
Charge balance for all species = -.3749E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3125765E-11 -.5313204E-02 -.5354486E+01 0.0000
2 H2O 0.1000000E+01 0.5551724E+02 0.9999907E+06 0.0000
3 Cl- 0.1550598E-03 0.1551722E-03 0.5500388E+01 7.6944
4 SO4-- 0.5575957E-30 -.1238745E-02 -.1189757E+03 -7.3077
5 HCO3- 0.5316057E-24 0.1310556E-04 0.7995291E+00 -12.7704
6 HS- 0.9266842E-05 0.1248012E-02 0.4126728E+02 6.4708
7 H4SiO4 0.1036799E-08 0.6099039E-07 0.5861125E-02 -8.9843
8 Ca++ 0.1921273E-02 0.1999103E-02 0.8010651E+02 20.2288
9 Mg++ 0.3107609E-06 0.4886067E-06 0.1187700E-01 16.4372
10 Fe++ 0.4727844E-10 0.1021209E-04 0.5702181E+00 12.6195
11 Na+ 0.2319268E-03 0.2323965E-03 0.5341845E+01 7.8692
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4645681E+00 -.5298789E-02 -.4592693E+00 0.0000000E+00
2 H2O 0.5546967E+02 0.5536662E+02 0.1030429E+00 0.0000000E+00
3 Cl- 0.1547512E-03 0.1547512E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.4136278E-03 -.1235384E-02 0.1649012E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2439780E-03 0.1244626E-02 -.1488604E-02 0.0000000E+00
7 H4SiO4 0.1351708E+00 0.6082492E-07 0.1351707E+00 0.0000000E+00
8 Ca++ 0.1993679E-02 0.1993679E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2105913E+00 0.4872811E-06 0.2105908E+00 0.0000000E+00
10 Fe++ 0.1995874E-01 0.1018438E-04 0.1994855E-01 0.0000000E+00
11 Na+ 0.2317660E-03 0.2317660E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.997456E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 18.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.7835E-02 -2.106 0.4570 -0.340 2.205 0.1930
lizardite 0.6759E-01 -1.170 18.73 1.273 90.36 7.195
magnetite 0.6596E-02 -2.181 1.527 0.184 7.367 0.2937
troilite-low 0.1604E-03 -3.795 0.1410E-01 -1.851 0.6803E-01 0.2916E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 20.726530 g Volume = 7.684503 cm3
Porosity: 8.5135% V(tot) - V(min): 0.71510E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 18.4990000 g log = 1.2671
Original solution: 999.9993000 g
Original solution / Rock added: 54.06 (Water/Rock Ratio), log = 1.7329
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 6.3292 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.5867E-02 0.8347 0.3099E-01 0.3713E-01
CO2,gas 0.1314E-28 1.0656 0.8861E-28 0.8316E-28
CH4,gas 0.1572E-02 1.1018 0.1096E-01 0.9948E-02
H2,gas 0.9926E+00 1.0042 0.6308E+01 0.6282E+01
H2S,gas 0.3145E-09 0.9574 0.1906E-08 0.1991E-08
S2,gas 0.5616E-45 1.0000 0.3554E-44 0.3554E-44
CO,gas 0.2746E-31 1.0000 0.1738E-30 0.1738E-30
SO3,gas 0.6681E-78 1.0000 0.4229E-77 0.4229E-77
O2,gas 0.5779E-19 1.0000 0.3658E-18 0.3658E-18
SO2,gas 0.5878E-48 1.0000 0.3721E-47 0.3721E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -35.87 -29.05 -9.684 0.39636E+05 -28.053
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40385E+04 -1.960
4 H2,gas 9.42 9.22 -0.20 -0.114 0.27298E+03 0.800
5 H2S,gas -6.90 -16.62 -9.72 -4.860 0.13261E+05 -8.720
6 S2,gas -6.24 -51.69 -45.45 -6.992 0.62006E+05 -44.449
7 CO,gas 5.11 -26.65 -31.76 -9.772 0.43330E+05 -30.760
8 SO3,gas 24.88 -53.50 -78.37 -19.593 0.10692E+06 -77.374
9 O2,gas 66.26 -18.44 -84.69 -56.463 0.11555E+06 -83.695
10 SO2,gas 4.15 -44.28 -48.43 -12.915 0.66072E+05 -47.429
11 HCl,gas 7.30 -15.40 -22.70 -11.352 0.30974E+05 -22.703
17 andradite 51.87 49.75 -2.11 -0.110 0.28849E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.70 -2.98 -0.298 0.40688E+04
36 hedenbergite 19.24 14.88 -4.36 -0.436 0.59497E+04
42 fayalite 19.91 16.25 -3.66 -0.522 0.49879E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04
46 greenalite 22.57 19.89 -2.68 -0.223 0.36578E+04
49 hematite 18.00 16.02 -1.98 -0.240 0.27016E+04
50 iron 24.46 21.84 -2.62 -0.551 0.35707E+04
59 magnesioferrite 36.36 32.46 -3.90 -0.319 0.53267E+04
62 monticellite 32.00 27.68 -4.31 -0.616 0.58854E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.62 -3.15 -0.788 0.42986E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.243 0.89977E+03
91 walstromite 14.76 11.24 -3.51 -0.703 0.47927E+04
92 wollastonite 13.43 11.24 -2.19 -0.437 0.29837E+04
93 pseudo-wollastonite 14.17 11.24 -2.93 -0.586 0.39946E+04
94 akaganeite 10.87 8.01 -2.86 -0.618 0.39019E+04
101 jennite 29.46 24.74 -4.72 -0.608 0.64374E+04
102 portlandite 22.80 20.23 -2.58 -0.515 0.35139E+04
103 tobermorite 11.34 7.87 -3.47 -0.947 0.47368E+04
106 ferrous-oxide 13.53 12.62 -0.91 -0.229 0.12481E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 18.4990000 g
New total amount of reactant added: 19.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3742E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 19.4990000
Water: Moles liquid = 0.5535E+02 kg liquid = 0.9971E+00
Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999
Stoichiometric ionic strength = .2482262E-02 Osmotic coef. = 0.9633
True ionic strength = .6385836E-02
Chg. balance for total moles = -.3742E-13 Max. difference allowed = 0.1557E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.29804E-11 -11.5257 0.26977E-11 -11.5690 0.90517E+00 -0.0433
2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000
3 Cl- 0.15599E-03 -3.8069 0.14081E-03 -3.8514 0.90268E+00 -0.0445
4 SO4-- 0.48968E-30 -30.3101 0.34487E-30 -30.4623 0.70427E+00 -0.1523
5 HCO3- 0.45010E-24 -24.3467 0.40640E-24 -24.3910 0.90291E+00 -0.0444
6 HS- 0.95789E-05 -5.0187 0.86469E-05 -5.0631 0.90270E+00 -0.0445
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.20211E-02 -2.6944 0.14206E-02 -2.8475 0.70288E+00 -0.1531
9 Mg++ 0.28363E-06 -6.5472 0.19917E-06 -6.7008 0.70221E+00 -0.1535
10 Fe++ 0.43941E-10 -10.3571 0.30862E-10 -10.5106 0.70236E+00 -0.1534
11 Na+ 0.23582E-03 -3.6274 0.21284E-03 -3.6719 0.90257E+00 -0.0445
12 HSiO3- 0.61466E-07 -7.2114 0.55484E-07 -7.2558 0.90268E+00 -0.0445
13 Ca(HSiO3)+ 0.89139E-09 -9.0499 0.80486E-09 -9.0943 0.90293E+00 -0.0443
14 Mg(HSiO3)+ 0.22223E-12 -12.6532 0.20066E-12 -12.6975 0.90293E+00 -0.0443
15 NaHSiO3,aq 0.79813E-09 -9.0979 0.79813E-09 -9.0979 0.10000E+01 0.0000
16 CH4,aq 0.13107E-04 -4.8825 0.13100E-04 -4.8827 0.99942E+00 -0.0003
17 C2H6,aq 0.21378E-19 -19.6700 0.21365E-19 -19.6703 0.99942E+00 -0.0003
26 CaCl+ 0.11279E-06 -6.9477 0.10184E-06 -6.9921 0.90293E+00 -0.0443
27 CaCl2,aq 0.63591E-11 -11.1966 0.63591E-11 -11.1966 0.10000E+01 0.0000
28 CaOH+ 0.85429E-04 -4.0684 0.77137E-04 -4.1127 0.90293E+00 -0.0443
30 HCl,aq 0.74501E-16 -16.1278 0.74501E-16 -16.1278 0.10000E+01 0.0000
35 FeCl+ 0.33206E-14 -14.4788 0.29983E-14 -14.5231 0.90293E+00 -0.0443
38 FeO,aq 0.16740E-07 -7.7762 0.16740E-07 -7.7762 0.10000E+01 0.0000
39 FeOH+ 0.61642E-08 -8.2101 0.55659E-08 -8.2545 0.90293E+00 -0.0443
40 HFeO2- 0.10922E-04 -4.9617 0.98588E-05 -5.0062 0.90268E+00 -0.0445
41 FeO+ 0.10876E-17 -17.9635 0.98200E-18 -18.0079 0.90293E+00 -0.0443
43 FeO2- 0.15850E-10 -10.8000 0.14308E-10 -10.8444 0.90268E+00 -0.0445
44 HFeO2,aq 0.15422E-12 -12.8119 0.15422E-12 -12.8119 0.10000E+01 0.0000
45 H2,aq 0.51770E-02 -2.2859 0.51740E-02 -2.2862 0.99942E+00 -0.0003
48 MgCl+ 0.22710E-10 -10.6438 0.20506E-10 -10.6881 0.90293E+00 -0.0443
49 MgOH+ 0.16957E-06 -6.7707 0.15311E-06 -6.8150 0.90293E+00 -0.0443
50 NaCl,aq 0.49945E-08 -8.3015 0.49945E-08 -8.3015 0.10000E+01 0.0000
51 NaOH,aq 0.49474E-06 -6.3056 0.49474E-06 -6.3056 0.10000E+01 0.0000
53 OH- 0.41879E-02 -2.3780 0.37798E-02 -2.4225 0.90256E+00 -0.0445
56 H2S,aq 0.22583E-09 -9.6462 0.22570E-09 -9.6465 0.99942E+00 -0.0003
Charge balance for all species = -.3756E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2980365E-11 -.5601074E-02 -.5644543E+01 0.0000
2 H2O 0.1000000E+01 0.5551774E+02 0.9999909E+06 0.0000
3 Cl- 0.1559866E-03 0.1561044E-03 0.5533386E+01 7.7176
4 SO4-- 0.4896817E-30 -.1307366E-02 -.1255654E+03 -7.3243
5 HCO3- 0.4501046E-24 0.1310748E-04 0.7996393E+00 -12.8220
6 HS- 0.9578899E-05 0.1316945E-02 0.4354627E+02 6.5059
7 H4SiO4 0.1036786E-08 0.6419226E-07 0.6168768E-02 -8.9843
8 Ca++ 0.2021150E-02 0.2106693E-02 0.8441702E+02 20.2905
9 Mg++ 0.2836305E-06 0.4532224E-06 0.1101679E-01 16.4372
10 Fe++ 0.4394068E-10 0.1094470E-04 0.6111202E+00 12.6274
11 Na+ 0.2358167E-03 0.2363172E-03 0.5431920E+01 7.8971
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4896819E+00 -.5585059E-02 -.4840969E+00 0.0000000E+00
2 H2O 0.5546762E+02 0.5535900E+02 0.1086143E+00 0.0000000E+00
3 Cl- 0.1556581E-03 0.1556581E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.4346086E-03 -.1303628E-02 0.1738237E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2571667E-03 0.1313180E-02 -.1570347E-02 0.0000000E+00
7 H4SiO4 0.1424777E+00 0.6400872E-07 0.1424776E+00 0.0000000E+00
8 Ca++ 0.2100669E-02 0.2100669E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2219752E+00 0.4519266E-06 0.2219748E+00 0.0000000E+00
10 Fe++ 0.2103765E-01 0.1091341E-04 0.2102673E-01 0.0000000E+00
11 Na+ 0.2356416E-03 0.2356416E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2082E-16 Mass of aqueous solution: 0.997318E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 19.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.8258E-02 -2.083 0.4817 -0.317 2.205 0.2034
lizardite 0.7124E-01 -1.147 19.74 1.295 90.36 7.584
magnetite 0.6953E-02 -2.158 1.610 0.207 7.368 0.3095
troilite-low 0.1679E-03 -3.775 0.1476E-01 -1.831 0.6755E-01 0.3052E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 21.846920 g Volume = 8.099899 cm3
Porosity: 7.9515% V(tot) - V(min): 0.69970E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 19.4990000 g log = 1.2900
Original solution: 999.9993000 g
Original solution / Rock added: 51.28 (Water/Rock Ratio), log = 1.7100
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 6.6795 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.5618E-02 0.8260 0.3099E-01 0.3752E-01
CO2,gas 0.9963E-29 1.0711 0.7128E-28 0.6654E-28
CH4,gas 0.1480E-02 1.1090 0.1096E-01 0.9885E-02
H2,gas 0.9929E+00 1.0044 0.6661E+01 0.6632E+01
H2S,gas 0.2934E-09 0.9551 0.1871E-08 0.1959E-08
S2,gas 0.4602E-45 1.0000 0.3074E-44 0.3074E-44
CO,gas 0.2210E-31 1.0000 0.1476E-30 0.1476E-30
SO3,gas 0.5000E-78 1.0000 0.3340E-77 0.3340E-77
O2,gas 0.4911E-19 1.0000 0.3280E-18 0.3280E-18
SO2,gas 0.4646E-48 1.0000 0.3103E-47 0.3103E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -35.96 -29.15 -9.716 0.39765E+05 -28.147
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40384E+04 -1.960
4 H2,gas 9.42 9.24 -0.18 -0.101 0.24072E+03 0.824
5 H2S,gas -6.90 -16.63 -9.73 -4.864 0.13272E+05 -8.728
6 S2,gas -6.24 -51.75 -45.51 -7.002 0.62092E+05 -44.512
7 CO,gas 5.11 -26.72 -31.83 -9.794 0.43426E+05 -30.831
8 SO3,gas 24.88 -53.60 -78.48 -19.619 0.10706E+06 -77.476
9 O2,gas 66.26 -18.48 -84.74 -56.495 0.11561E+06 -83.742
10 SO2,gas 4.15 -44.36 -48.51 -12.936 0.66179E+05 -47.508
11 HCl,gas 7.30 -15.42 -22.72 -11.362 0.31001E+05 -22.723
17 andradite 51.87 49.93 -1.94 -0.101 0.26432E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.76 -2.92 -0.292 0.39847E+04
36 hedenbergite 19.24 14.95 -4.29 -0.429 0.58548E+04
42 fayalite 19.91 16.27 -3.64 -0.520 0.49664E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 19.91 -2.66 -0.221 0.36255E+04
49 hematite 18.00 16.01 -1.99 -0.241 0.27123E+04
50 iron 24.46 21.87 -2.59 -0.544 0.35277E+04
59 magnesioferrite 36.36 32.45 -3.91 -0.319 0.53374E+04
62 monticellite 32.00 27.74 -4.25 -0.607 0.58012E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.63 -3.14 -0.786 0.42879E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.244 0.90512E+03
91 walstromite 14.76 11.31 -3.45 -0.690 0.47085E+04
92 wollastonite 13.43 11.31 -2.13 -0.425 0.28995E+04
93 pseudo-wollastonite 14.17 11.31 -2.87 -0.573 0.39104E+04
94 akaganeite 10.87 8.01 -2.86 -0.619 0.39073E+04
101 jennite 29.46 24.84 -4.62 -0.594 0.62971E+04
102 portlandite 22.80 20.29 -2.51 -0.503 0.34298E+04
103 tobermorite 11.34 7.92 -3.42 -0.933 0.46667E+04
106 ferrous-oxide 13.53 12.63 -0.91 -0.227 0.12373E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 19.4990000 g
New total amount of reactant added: 20.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3751E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 20.4990000
Water: Moles liquid = 0.5534E+02 kg liquid = 0.9970E+00
Moles total = 0.5547E+02 kg total = 0.9992E+00 Activity = 0.9999
Stoichiometric ionic strength = .2598510E-02 Osmotic coef. = 0.9626
True ionic strength = .6696476E-02
Chg. balance for total moles = -.3751E-13 Max. difference allowed = 0.1566E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.28487E-11 -11.5454 0.25741E-11 -11.5894 0.90363E+00 -0.0440
2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000
3 Cl- 0.15691E-03 -3.8043 0.14138E-03 -3.8496 0.90103E+00 -0.0453
4 SO4-- 0.43302E-30 -30.3635 0.30281E-30 -30.5188 0.69930E+00 -0.1553
5 HCO3- 0.38441E-24 -24.4152 0.34646E-24 -24.4604 0.90127E+00 -0.0451
6 HS- 0.98854E-05 -5.0050 0.89073E-05 -5.0503 0.90105E+00 -0.0452
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.21208E-02 -2.6735 0.14800E-02 -2.8297 0.69787E+00 -0.1562
9 Mg++ 0.26011E-06 -6.5848 0.18134E-06 -6.7415 0.69718E+00 -0.1567
10 Fe++ 0.40995E-10 -10.3873 0.28587E-10 -10.5438 0.69733E+00 -0.1566
11 Na+ 0.23971E-03 -3.6203 0.21596E-03 -3.6656 0.90091E+00 -0.0453
12 HSiO3- 0.64534E-07 -7.1902 0.58147E-07 -7.2355 0.90103E+00 -0.0453
13 Ca(HSiO3)+ 0.97499E-09 -9.0110 0.87875E-09 -9.0561 0.90129E+00 -0.0451
14 Mg(HSiO3)+ 0.21244E-12 -12.6728 0.19147E-12 -12.7179 0.90129E+00 -0.0451
15 NaHSiO3,aq 0.84869E-09 -9.0713 0.84869E-09 -9.0713 0.10000E+01 0.0000
16 CH4,aq 0.13109E-04 -4.8824 0.13101E-04 -4.8827 0.99940E+00 -0.0003
17 C2H6,aq 0.20307E-19 -19.6924 0.20295E-19 -19.6926 0.99940E+00 -0.0003
26 CaCl+ 0.11820E-06 -6.9274 0.10653E-06 -6.9725 0.90129E+00 -0.0451
27 CaCl2,aq 0.66794E-11 -11.1753 0.66794E-11 -11.1753 0.10000E+01 0.0000
28 CaOH+ 0.93442E-04 -4.0295 0.84218E-04 -4.0746 0.90129E+00 -0.0451
30 HCl,aq 0.71380E-16 -16.1464 0.71380E-16 -16.1464 0.10000E+01 0.0000
35 FeCl+ 0.30941E-14 -14.5095 0.27887E-14 -14.5546 0.90129E+00 -0.0451
38 FeO,aq 0.17031E-07 -7.7688 0.17031E-07 -7.7688 0.10000E+01 0.0000
39 FeOH+ 0.59949E-08 -8.2222 0.54031E-08 -8.2674 0.90129E+00 -0.0451
40 HFeO2- 0.11666E-04 -4.9331 0.10512E-04 -4.9783 0.90103E+00 -0.0453
41 FeO+ 0.10307E-17 -17.9869 0.92898E-18 -18.0320 0.90129E+00 -0.0451
43 FeO2- 0.16499E-10 -10.7825 0.14866E-10 -10.8278 0.90103E+00 -0.0453
44 HFeO2,aq 0.15289E-12 -12.8156 0.15289E-12 -12.8156 0.10000E+01 0.0000
45 H2,aq 0.54516E-02 -2.2635 0.54483E-02 -2.2637 0.99940E+00 -0.0003
48 MgCl+ 0.20800E-10 -10.6819 0.18747E-10 -10.7271 0.90129E+00 -0.0451
49 MgOH+ 0.16210E-06 -6.7902 0.14610E-06 -6.8354 0.90129E+00 -0.0451
50 NaCl,aq 0.50884E-08 -8.2934 0.50884E-08 -8.2934 0.10000E+01 0.0000
51 NaOH,aq 0.52608E-06 -6.2789 0.52608E-06 -6.2789 0.10000E+01 0.0000
53 OH- 0.43969E-02 -2.3569 0.39613E-02 -2.4022 0.90092E+00 -0.0453
56 H2S,aq 0.22198E-09 -9.6537 0.22185E-09 -9.6539 0.99940E+00 -0.0003
Charge balance for all species = -.3760E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2848677E-11 -.5889064E-02 -.5934716E+01 0.0000
2 H2O 0.1000000E+01 0.5551823E+02 0.9999910E+06 0.0000
3 Cl- 0.1569136E-03 0.1570369E-03 0.5566392E+01 7.7398
4 SO4-- 0.4330236E-30 -.1376006E-02 -.1321567E+03 -7.3401
5 HCO3- 0.3844090E-24 0.1310940E-04 0.7997495E+00 -12.8710
6 HS- 0.9885417E-05 0.1385892E-02 0.4582566E+02 6.5391
7 H4SiO4 0.1036773E-08 0.6739475E-07 0.6476465E-02 -8.9843
8 Ca++ 0.2120753E-02 0.2214314E-02 0.8872872E+02 20.3490
9 Mg++ 0.2601061E-06 0.4222227E-06 0.1026316E-01 16.4372
10 Fe++ 0.4099549E-10 0.1168920E-04 0.6526851E+00 12.6349
11 Na+ 0.2397072E-03 0.2402392E-03 0.5522020E+01 7.9237
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5147958E+00 -.5871366E-02 -.5089244E+00 0.0000000E+00
2 H2O 0.5546557E+02 0.5535138E+02 0.1141856E+00 0.0000000E+00
3 Cl- 0.1565650E-03 0.1565650E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.4555893E-03 -.1371871E-02 0.1827460E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2703554E-03 0.1381727E-02 -.1652082E-02 0.0000000E+00
7 H4SiO4 0.1497846E+00 0.6719221E-07 0.1497846E+00 0.0000000E+00
8 Ca++ 0.2207659E-02 0.2207659E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2333592E+00 0.4209538E-06 0.2333587E+00 0.0000000E+00
10 Fe++ 0.2211655E-01 0.1165407E-04 0.2210490E-01 0.0000000E+00
11 Na+ 0.2395172E-03 0.2395172E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.997181E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 20.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.8682E-02 -2.061 0.5064 -0.295 2.205 0.2139
lizardite 0.7489E-01 -1.126 20.75 1.317 90.36 7.973
magnetite 0.7310E-02 -2.136 1.692 0.228 7.368 0.3254
troilite-low 0.1754E-03 -3.756 0.1542E-01 -1.812 0.6712E-01 0.3189E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 22.967310 g Volume = 8.515295 cm3
Porosity: 7.4384% V(tot) - V(min): 0.68431E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 20.4990000 g log = 1.3117
Original solution: 999.9993000 g
Original solution / Rock added: 48.78 (Water/Rock Ratio), log = 1.6883
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 7.0297 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.5394E-02 0.8173 0.3099E-01 0.3792E-01
CO2,gas 0.7659E-29 1.0769 0.5798E-28 0.5384E-28
CH4,gas 0.1397E-02 1.1163 0.1096E-01 0.9821E-02
H2,gas 0.9932E+00 1.0046 0.7014E+01 0.6982E+01
H2S,gas 0.2746E-09 0.9528 0.1840E-08 0.1931E-08
S2,gas 0.3810E-45 1.0000 0.2678E-44 0.2678E-44
CO,gas 0.1799E-31 1.0000 0.1265E-30 0.1265E-30
SO3,gas 0.3798E-78 1.0000 0.2670E-77 0.2670E-77
O2,gas 0.4208E-19 1.0000 0.2958E-18 0.2958E-18
SO2,gas 0.3716E-48 1.0000 0.2612E-47 0.2612E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.05 -29.24 -9.746 0.39887E+05 -28.237
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40384E+04 -1.960
4 H2,gas 9.42 9.26 -0.15 -0.088 0.21012E+03 0.846
5 H2S,gas -6.90 -16.64 -9.74 -4.868 0.13282E+05 -8.735
6 S2,gas -6.24 -51.81 -45.57 -7.011 0.62173E+05 -44.572
7 CO,gas 5.11 -26.79 -31.90 -9.815 0.43518E+05 -30.898
8 SO3,gas 24.88 -53.70 -78.57 -19.643 0.10720E+06 -77.573
9 O2,gas 66.26 -18.53 -84.79 -56.525 0.11567E+06 -83.787
10 SO2,gas 4.15 -44.43 -48.58 -12.955 0.66281E+05 -47.583
11 HCl,gas 7.30 -15.44 -22.74 -11.371 0.31026E+05 -22.742
17 andradite 51.87 50.10 -1.77 -0.092 0.24139E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.82 -2.86 -0.286 0.39048E+04
36 hedenbergite 19.24 15.02 -4.23 -0.423 0.57647E+04
42 fayalite 19.91 16.29 -3.63 -0.518 0.49460E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 19.94 -2.64 -0.220 0.35949E+04
49 hematite 18.00 16.01 -2.00 -0.242 0.27225E+04
50 iron 24.46 21.90 -2.56 -0.538 0.34869E+04
59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53476E+04
62 monticellite 32.00 27.80 -4.19 -0.599 0.57214E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.63 -3.14 -0.784 0.42777E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.245 0.91019E+03
91 walstromite 14.76 11.36 -3.39 -0.679 0.46287E+04
92 wollastonite 13.43 11.36 -2.07 -0.413 0.28197E+04
93 pseudo-wollastonite 14.17 11.36 -2.81 -0.562 0.38306E+04
94 akaganeite 10.87 8.00 -2.87 -0.620 0.39124E+04
101 jennite 29.46 24.94 -4.52 -0.582 0.61640E+04
102 portlandite 22.80 20.35 -2.46 -0.491 0.33499E+04
103 tobermorite 11.34 7.97 -3.37 -0.920 0.46002E+04
106 ferrous-oxide 13.53 12.63 -0.90 -0.225 0.12271E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 20.4990000 g
New total amount of reactant added: 21.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3749E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 21.4990000
Water: Moles liquid = 0.5533E+02 kg liquid = 0.9968E+00
Moles total = 0.5546E+02 kg total = 0.9992E+00 Activity = 0.9999
Stoichiometric ionic strength = .2714820E-02 Osmotic coef. = 0.9619
True ionic strength = .7006622E-02
Chg. balance for total moles = -.3749E-13 Max. difference allowed = 0.1575E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.27288E-11 -11.5640 0.24618E-11 -11.6088 0.90213E+00 -0.0447
2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000
3 Cl- 0.15784E-03 -3.8018 0.14197E-03 -3.8478 0.89944E+00 -0.0460
4 SO4-- 0.38531E-30 -30.4142 0.26760E-30 -30.5725 0.69452E+00 -0.1583
5 HCO3- 0.33087E-24 -24.4803 0.29768E-24 -24.5263 0.89968E+00 -0.0459
6 HS- 0.10187E-04 -4.9920 0.91625E-05 -5.0380 0.89946E+00 -0.0460
7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.22201E-02 -2.6536 0.15386E-02 -2.8129 0.69304E+00 -0.1592
9 Mg++ 0.23956E-06 -6.6206 0.16586E-06 -6.7803 0.69232E+00 -0.1597
10 Fe++ 0.38381E-10 -10.4159 0.26578E-10 -10.5755 0.69248E+00 -0.1596
11 Na+ 0.24360E-03 -3.6133 0.21907E-03 -3.6594 0.89931E+00 -0.0461
12 HSiO3- 0.67599E-07 -7.1701 0.60801E-07 -7.2161 0.89944E+00 -0.0460
13 Ca(HSiO3)+ 0.10617E-08 -8.9740 0.95523E-09 -9.0199 0.89971E+00 -0.0459
14 Mg(HSiO3)+ 0.20352E-12 -12.6914 0.18311E-12 -12.7373 0.89971E+00 -0.0459
15 NaHSiO3,aq 0.90022E-09 -9.0456 0.90022E-09 -9.0456 0.10000E+01 0.0000
16 CH4,aq 0.13111E-04 -4.8824 0.13103E-04 -4.8826 0.99937E+00 -0.0003
17 C2H6,aq 0.19339E-19 -19.7136 0.19326E-19 -19.7138 0.99937E+00 -0.0003
26 CaCl+ 0.12360E-06 -6.9080 0.11121E-06 -6.9539 0.89971E+00 -0.0459
27 CaCl2,aq 0.70013E-11 -11.1548 0.70013E-11 -11.1548 0.10000E+01 0.0000
28 CaOH+ 0.10175E-03 -3.9924 0.91549E-04 -4.0383 0.89971E+00 -0.0459
30 HCl,aq 0.68546E-16 -16.1640 0.68546E-16 -16.1640 0.10000E+01 0.0000
35 FeCl+ 0.28935E-14 -14.5386 0.26033E-14 -14.5845 0.89971E+00 -0.0459
38 FeO,aq 0.17312E-07 -7.7617 0.17312E-07 -7.7617 0.10000E+01 0.0000
39 FeOH+ 0.58381E-08 -8.2337 0.52526E-08 -8.2796 0.89971E+00 -0.0459
40 HFeO2- 0.12422E-04 -4.9058 0.11173E-04 -4.9518 0.89944E+00 -0.0460
41 FeO+ 0.97942E-18 -18.0090 0.88119E-18 -18.0549 0.89971E+00 -0.0459
43 FeO2- 0.17141E-10 -10.7660 0.15418E-10 -10.8120 0.89944E+00 -0.0460
44 HFeO2,aq 0.15165E-12 -12.8192 0.15165E-12 -12.8192 0.10000E+01 0.0000
45 H2,aq 0.57262E-02 -2.2421 0.57226E-02 -2.2424 0.99937E+00 -0.0003
48 MgCl+ 0.19136E-10 -10.7181 0.17217E-10 -10.7640 0.89971E+00 -0.0459
49 MgOH+ 0.15529E-06 -6.8088 0.13972E-06 -6.8547 0.89971E+00 -0.0459
50 NaCl,aq 0.51832E-08 -8.2854 0.51832E-08 -8.2854 0.10000E+01 0.0000
51 NaOH,aq 0.55803E-06 -6.2533 0.55803E-06 -6.2533 0.10000E+01 0.0000
53 OH- 0.46058E-02 -2.3367 0.41421E-02 -2.3828 0.89932E+00 -0.0461
56 H2S,aq 0.21838E-09 -9.6608 0.21824E-09 -9.6611 0.99937E+00 -0.0003
Charge balance for all species = -.3778E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2728829E-11 -.6177173E-02 -.6225004E+01 0.0000
2 H2O 0.1000000E+01 0.5551872E+02 0.9999911E+06 0.0000
3 Cl- 0.1578409E-03 0.1579697E-03 0.5599407E+01 7.7609
4 SO4-- 0.3853083E-30 -.1444665E-02 -.1387497E+03 -7.3550
5 HCO3- 0.3308700E-24 0.1311132E-04 0.7998598E+00 -12.9175
6 HS- 0.1018673E-04 0.1454852E-02 0.4810546E+02 6.5708
7 H4SiO4 0.1036760E-08 0.7059787E-07 0.6784217E-02 -8.9843
8 Ca++ 0.2220088E-02 0.2321967E-02 0.9304162E+02 20.4046
9 Mg++ 0.2395634E-06 0.3948768E-06 0.9598369E-02 16.4372
10 Fe++ 0.3838062E-10 0.1244516E-04 0.6948893E+00 12.6420
11 Na+ 0.2435981E-03 0.2441623E-03 0.5612145E+01 7.9493
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5399096E+00 -.6157706E-02 -.5337519E+00 0.0000000E+00
2 H2O 0.5546352E+02 0.5534376E+02 0.1197568E+00 0.0000000E+00
3 Cl- 0.1574719E-03 0.1574719E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.4765701E-03 -.1440112E-02 0.1916682E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2835441E-03 0.1450267E-02 -.1733811E-02 0.0000000E+00
7 H4SiO4 0.1570916E+00 0.7037538E-07 0.1570915E+00 0.0000000E+00
8 Ca++ 0.2314649E-02 0.2314649E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2447431E+00 0.3936324E-06 0.2447427E+00 0.0000000E+00
10 Fe++ 0.2319546E-01 0.1240594E-04 0.2318306E-01 0.0000000E+00
11 Na+ 0.2433928E-03 0.2433928E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.997043E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 21.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.9105E-02 -2.041 0.5311 -0.275 2.205 0.2243
lizardite 0.7855E-01 -1.105 21.77 1.338 90.36 8.362
magnetite 0.7667E-02 -2.115 1.775 0.249 7.368 0.3413
troilite-low 0.1829E-03 -3.738 0.1608E-01 -1.794 0.6674E-01 0.3325E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 24.087698 g Volume = 8.930690 cm3
Porosity: 6.9681% V(tot) - V(min): 0.66891E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 21.4990000 g log = 1.3324
Original solution: 999.9993000 g
Original solution / Rock added: 46.51 (Water/Rock Ratio), log = 1.6676
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 7.3799 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.5193E-02 0.8087 0.3099E-01 0.3832E-01
CO2,gas 0.5962E-29 1.0829 0.4764E-28 0.4400E-28
CH4,gas 0.1322E-02 1.1239 0.1096E-01 0.9756E-02
H2,gas 0.9935E+00 1.0049 0.7367E+01 0.7332E+01
H2S,gas 0.2580E-09 0.9505 0.1810E-08 0.1904E-08
S2,gas 0.3184E-45 1.0000 0.2350E-44 0.2350E-44
CO,gas 0.1479E-31 1.0000 0.1091E-30 0.1091E-30
SO3,gas 0.2924E-78 1.0000 0.2158E-77 0.2158E-77
O2,gas 0.3633E-19 1.0000 0.2681E-18 0.2681E-18
SO2,gas 0.3005E-48 1.0000 0.2218E-47 0.2218E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.13 -29.32 -9.774 0.40004E+05 -28.322
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40383E+04 -1.960
4 H2,gas 9.42 9.29 -0.13 -0.076 0.18101E+03 0.867
5 H2S,gas -6.90 -16.65 -9.74 -4.871 0.13291E+05 -8.742
6 S2,gas -6.24 -51.87 -45.63 -7.020 0.62251E+05 -44.629
7 CO,gas 5.11 -26.85 -31.96 -9.834 0.43605E+05 -30.962
8 SO3,gas 24.88 -53.79 -78.67 -19.666 0.10732E+06 -77.666
9 O2,gas 66.26 -18.57 -84.83 -56.553 0.11573E+06 -83.830
10 SO2,gas 4.15 -44.50 -48.65 -12.974 0.66378E+05 -47.654
11 HCl,gas 7.30 -15.46 -22.76 -11.380 0.31050E+05 -22.759
17 andradite 51.87 50.26 -1.61 -0.084 0.21959E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.87 -2.81 -0.281 0.38289E+04
36 hedenbergite 19.24 15.08 -4.16 -0.416 0.56792E+04
42 fayalite 19.91 16.30 -3.61 -0.516 0.49266E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 19.96 -2.61 -0.218 0.35658E+04
49 hematite 18.00 16.00 -2.00 -0.243 0.27322E+04
50 iron 24.46 21.93 -2.53 -0.532 0.34481E+04
59 magnesioferrite 36.36 32.44 -3.93 -0.321 0.53573E+04
62 monticellite 32.00 27.86 -4.14 -0.591 0.56455E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.64 -3.13 -0.782 0.42680E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.247 0.91501E+03
91 walstromite 14.76 11.42 -3.34 -0.667 0.45528E+04
92 wollastonite 13.43 11.42 -2.01 -0.402 0.27438E+04
93 pseudo-wollastonite 14.17 11.42 -2.75 -0.550 0.37547E+04
94 akaganeite 10.87 8.00 -2.87 -0.621 0.39172E+04
101 jennite 29.46 25.03 -4.43 -0.570 0.60375E+04
102 portlandite 22.80 20.40 -2.40 -0.480 0.32740E+04
103 tobermorite 11.34 8.01 -3.33 -0.907 0.45370E+04
106 ferrous-oxide 13.53 12.64 -0.89 -0.223 0.12174E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 21.4990000 g
New total amount of reactant added: 22.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3758E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 22.4990000
Water: Moles liquid = 0.5533E+02 kg liquid = 0.9967E+00
Moles total = 0.5546E+02 kg total = 0.9992E+00 Activity = 0.9999
Stoichiometric ionic strength = .2831188E-02 Osmotic coef. = 0.9613
True ionic strength = .7316283E-02
Chg. balance for total moles = -.3758E-13 Max. difference allowed = 0.1584E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.26193E-11 -11.5818 0.23592E-11 -11.6272 0.90069E+00 -0.0454
2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000
3 Cl- 0.15877E-03 -3.7992 0.14256E-03 -3.8460 0.89789E+00 -0.0468
4 SO4-- 0.34478E-30 -30.4625 0.23786E-30 -30.6237 0.68990E+00 -0.1612
5 HCO3- 0.28680E-24 -24.5424 0.25759E-24 -24.5891 0.89814E+00 -0.0467
6 HS- 0.10483E-04 -4.9795 0.94129E-05 -5.0263 0.89791E+00 -0.0468
7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.23192E-02 -2.6347 0.15964E-02 -2.7968 0.68837E+00 -0.1622
9 Mg++ 0.22151E-06 -6.6546 0.15232E-06 -6.8172 0.68764E+00 -0.1626
10 Fe++ 0.36046E-10 -10.4431 0.24793E-10 -10.6057 0.68780E+00 -0.1625
11 Na+ 0.24749E-03 -3.6064 0.22219E-03 -3.6533 0.89776E+00 -0.0468
12 HSiO3- 0.70660E-07 -7.1508 0.63445E-07 -7.1976 0.89789E+00 -0.0468
13 Ca(HSiO3)+ 0.11515E-08 -8.9387 0.10343E-08 -8.9854 0.89817E+00 -0.0466
14 Mg(HSiO3)+ 0.19537E-12 -12.7091 0.17548E-12 -12.7558 0.89817E+00 -0.0466
15 NaHSiO3,aq 0.95273E-09 -9.0210 0.95273E-09 -9.0210 0.10000E+01 0.0000
16 CH4,aq 0.13113E-04 -4.8823 0.13105E-04 -4.8826 0.99934E+00 -0.0003
17 C2H6,aq 0.18459E-19 -19.7338 0.18447E-19 -19.7341 0.99934E+00 -0.0003
26 CaCl+ 0.12900E-06 -6.8894 0.11587E-06 -6.9360 0.89817E+00 -0.0466
27 CaCl2,aq 0.73249E-11 -11.1352 0.73249E-11 -11.1352 0.10000E+01 0.0000
28 CaOH+ 0.11036E-03 -3.9572 0.99122E-04 -4.0038 0.89817E+00 -0.0466
30 HCl,aq 0.65961E-16 -16.1807 0.65961E-16 -16.1807 0.10000E+01 0.0000
35 FeCl+ 0.27150E-14 -14.5662 0.24385E-14 -14.6129 0.89817E+00 -0.0466
38 FeO,aq 0.17584E-07 -7.7549 0.17584E-07 -7.7549 0.10000E+01 0.0000
39 FeOH+ 0.56925E-08 -8.2447 0.51129E-08 -8.2913 0.89817E+00 -0.0466
40 HFeO2- 0.13189E-04 -4.8798 0.11842E-04 -4.9266 0.89789E+00 -0.0468
41 FeO+ 0.93289E-18 -18.0302 0.83789E-18 -18.0768 0.89817E+00 -0.0466
43 FeO2- 0.17779E-10 -10.7501 0.15963E-10 -10.7969 0.89789E+00 -0.0468
44 HFeO2,aq 0.15047E-12 -12.8226 0.15047E-12 -12.8226 0.10000E+01 0.0000
45 H2,aq 0.60009E-02 -2.2218 0.59970E-02 -2.2221 0.99934E+00 -0.0003
48 MgCl+ 0.17677E-10 -10.7526 0.15877E-10 -10.7992 0.89817E+00 -0.0466
49 MgOH+ 0.14908E-06 -6.8266 0.13390E-06 -6.8732 0.89817E+00 -0.0466
50 NaCl,aq 0.52786E-08 -8.2775 0.52786E-08 -8.2775 0.10000E+01 0.0000
51 NaOH,aq 0.59058E-06 -6.2287 0.59058E-06 -6.2287 0.10000E+01 0.0000
53 OH- 0.48144E-02 -2.3175 0.43222E-02 -2.3643 0.89777E+00 -0.0468
56 H2S,aq 0.21500E-09 -9.6676 0.21486E-09 -9.6678 0.99934E+00 -0.0003
Charge balance for all species = -.3773E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2619277E-11 -.6465398E-02 -.6515403E+01 0.0000
2 H2O 0.1000000E+01 0.5551922E+02 0.9999912E+06 0.0000
3 Cl- 0.1587685E-03 0.1589028E-03 0.5632432E+01 7.7812
4 SO4-- 0.3447815E-30 -.1513342E-02 -.1453444E+03 -7.3692
5 HCO3- 0.2868041E-24 0.1311324E-04 0.7999700E+00 -12.9618
6 HS- 0.1048315E-04 0.1523826E-02 0.5038568E+02 6.6010
7 H4SiO4 0.1036747E-08 0.7380162E-07 0.7092024E-02 -8.9843
8 Ca++ 0.2319161E-02 0.2429651E-02 0.9735570E+02 20.4576
9 Mg++ 0.2215088E-06 0.3706035E-06 0.9008273E-02 16.4372
10 Fe++ 0.3604599E-10 0.1321220E-04 0.7377111E+00 12.6488
11 Na+ 0.2474897E-03 0.2480865E-03 0.5702295E+01 7.9740
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5650235E+00 -.6444078E-02 -.5585794E+00 0.0000000E+00
2 H2O 0.5546146E+02 0.5533614E+02 0.1253281E+00 0.0000000E+00
3 Cl- 0.1583788E-03 0.1583788E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.4975509E-03 -.1508352E-02 0.2005903E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2967328E-03 0.1518801E-02 -.1815534E-02 0.0000000E+00
7 H4SiO4 0.1643985E+00 0.7355825E-07 0.1643984E+00 0.0000000E+00
8 Ca++ 0.2421639E-02 0.2421639E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2561270E+00 0.3693814E-06 0.2561266E+00 0.0000000E+00
10 Fe++ 0.2427437E-01 0.1316863E-04 0.2426120E-01 0.0000000E+00
11 Na+ 0.2472684E-03 0.2472684E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.996906E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 22.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.9529E-02 -2.021 0.5558 -0.255 2.205 0.2347
lizardite 0.8220E-01 -1.085 22.78 1.358 90.36 8.751
magnetite 0.8024E-02 -2.096 1.857 0.269 7.369 0.3572
troilite-low 0.1904E-03 -3.720 0.1673E-01 -1.776 0.6639E-01 0.3461E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 25.208086 g Volume = 9.346085 cm3
Porosity: 6.5354% V(tot) - V(min): 0.65351E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 22.4990000 g log = 1.3522
Original solution: 999.9993000 g
Original solution / Rock added: 44.45 (Water/Rock Ratio), log = 1.6478
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 7.7300 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.5011E-02 0.8001 0.3099E-01 0.3873E-01
CO2,gas 0.4693E-29 1.0891 0.3951E-28 0.3628E-28
CH4,gas 0.1254E-02 1.1317 0.1097E-01 0.9690E-02
H2,gas 0.9937E+00 1.0051 0.7721E+01 0.7682E+01
H2S,gas 0.2430E-09 0.9483 0.1782E-08 0.1879E-08
S2,gas 0.2683E-45 1.0000 0.2074E-44 0.2074E-44
CO,gas 0.1227E-31 1.0000 0.9485E-31 0.9485E-31
SO3,gas 0.2279E-78 1.0000 0.1762E-77 0.1762E-77
O2,gas 0.3159E-19 1.0000 0.2442E-18 0.2442E-18
SO2,gas 0.2454E-48 1.0000 0.1897E-47 0.1897E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.22 -29.40 -9.801 0.40114E+05 -28.403
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40382E+04 -1.960
4 H2,gas 9.42 9.31 -0.11 -0.064 0.15327E+03 0.888
5 H2S,gas -6.90 -16.65 -9.75 -4.875 0.13301E+05 -8.749
6 S2,gas -6.24 -51.92 -45.68 -7.028 0.62325E+05 -44.683
7 CO,gas 5.11 -26.91 -32.02 -9.853 0.43688E+05 -31.023
8 SO3,gas 24.88 -53.88 -78.75 -19.689 0.10744E+06 -77.754
9 O2,gas 66.26 -18.61 -84.87 -56.580 0.11579E+06 -83.870
10 SO2,gas 4.15 -44.57 -48.72 -12.993 0.66471E+05 -47.722
11 HCl,gas 7.30 -15.47 -22.78 -11.388 0.31073E+05 -22.776
17 andradite 51.87 50.41 -1.46 -0.076 0.19882E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.93 -2.75 -0.275 0.37566E+04
36 hedenbergite 19.24 15.14 -4.10 -0.410 0.55976E+04
42 fayalite 19.91 16.31 -3.60 -0.514 0.49081E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 19.98 -2.59 -0.216 0.35381E+04
49 hematite 18.00 15.99 -2.01 -0.244 0.27415E+04
50 iron 24.46 21.95 -2.50 -0.526 0.34111E+04
59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53666E+04
62 monticellite 32.00 27.91 -4.09 -0.584 0.55732E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.65 -3.12 -0.780 0.42587E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.248 0.91961E+03
91 walstromite 14.76 11.47 -3.28 -0.657 0.44805E+04
92 wollastonite 13.43 11.47 -1.96 -0.392 0.26715E+04
93 pseudo-wollastonite 14.17 11.47 -2.70 -0.540 0.36824E+04
94 akaganeite 10.87 8.00 -2.87 -0.622 0.39219E+04
101 jennite 29.46 25.12 -4.34 -0.559 0.59169E+04
102 portlandite 22.80 20.46 -2.35 -0.469 0.32017E+04
103 tobermorite 11.34 8.06 -3.28 -0.895 0.44768E+04
106 ferrous-oxide 13.53 12.65 -0.89 -0.221 0.12082E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 22.4990000 g
New total amount of reactant added: 23.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3756E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 23.4990000
Water: Moles liquid = 0.5532E+02 kg liquid = 0.9966E+00
Moles total = 0.5546E+02 kg total = 0.9991E+00 Activity = 0.9999
Stoichiometric ionic strength = .2947615E-02 Osmotic coef. = 0.9606
True ionic strength = .7625468E-02
Chg. balance for total moles = -.3756E-13 Max. difference allowed = 0.1593E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.25187E-11 -11.5988 0.22651E-11 -11.6449 0.89929E+00 -0.0461
2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000
3 Cl- 0.15970E-03 -3.7967 0.14315E-03 -3.8442 0.89639E+00 -0.0475
4 SO4-- 0.31009E-30 -30.5085 0.21255E-30 -30.6725 0.68544E+00 -0.1640
5 HCO3- 0.25021E-24 -24.6017 0.22435E-24 -24.6491 0.89664E+00 -0.0474
6 HS- 0.10775E-04 -4.9676 0.96587E-05 -5.0151 0.89641E+00 -0.0475
7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.24180E-02 -2.6165 0.16536E-02 -2.7816 0.68386E+00 -0.1650
9 Mg++ 0.20555E-06 -6.6871 0.14041E-06 -6.8526 0.68311E+00 -0.1655
10 Fe++ 0.33951E-10 -10.4691 0.23198E-10 -10.6345 0.68328E+00 -0.1654
11 Na+ 0.25138E-03 -3.5997 0.22530E-03 -3.6472 0.89625E+00 -0.0476
12 HSiO3- 0.73719E-07 -7.1324 0.66080E-07 -7.1799 0.89639E+00 -0.0475
13 Ca(HSiO3)+ 0.12443E-08 -8.9051 0.11157E-08 -8.9524 0.89667E+00 -0.0474
14 Mg(HSiO3)+ 0.18790E-12 -12.7261 0.16848E-12 -12.7735 0.89667E+00 -0.0474
15 NaHSiO3,aq 0.10062E-08 -8.9973 0.10062E-08 -8.9973 0.10000E+01 0.0000
16 CH4,aq 0.13115E-04 -4.8822 0.13106E-04 -4.8825 0.99931E+00 -0.0003
17 C2H6,aq 0.17656E-19 -19.7531 0.17644E-19 -19.7534 0.99931E+00 -0.0003
26 CaCl+ 0.13440E-06 -6.8716 0.12051E-06 -6.9190 0.89667E+00 -0.0474
27 CaCl2,aq 0.76502E-11 -11.1163 0.76502E-11 -11.1163 0.10000E+01 0.0000
28 CaOH+ 0.11926E-03 -3.9235 0.10693E-03 -3.9709 0.89667E+00 -0.0474
30 HCl,aq 0.63594E-16 -16.1966 0.63594E-16 -16.1966 0.10000E+01 0.0000
35 FeCl+ 0.25552E-14 -14.5926 0.22912E-14 -14.6399 0.89667E+00 -0.0474
38 FeO,aq 0.17849E-07 -7.7484 0.17849E-07 -7.7484 0.10000E+01 0.0000
39 FeOH+ 0.55569E-08 -8.2552 0.49827E-08 -8.3025 0.89667E+00 -0.0474
40 HFeO2- 0.13966E-04 -4.8549 0.12519E-04 -4.9024 0.89639E+00 -0.0475
41 FeO+ 0.89052E-18 -18.0504 0.79850E-18 -18.0977 0.89667E+00 -0.0474
43 FeO2- 0.18410E-10 -10.7349 0.16503E-10 -10.7824 0.89639E+00 -0.0475
44 HFeO2,aq 0.14935E-12 -12.8258 0.14935E-12 -12.8258 0.10000E+01 0.0000
45 H2,aq 0.62757E-02 -2.2023 0.62714E-02 -2.2026 0.99931E+00 -0.0003
48 MgCl+ 0.16391E-10 -10.7854 0.14697E-10 -10.8328 0.89667E+00 -0.0474
49 MgOH+ 0.14337E-06 -6.8435 0.12856E-06 -6.8909 0.89667E+00 -0.0474
50 NaCl,aq 0.53749E-08 -8.2696 0.53749E-08 -8.2696 0.10000E+01 0.0000
51 NaOH,aq 0.62373E-06 -6.2050 0.62373E-06 -6.2050 0.10000E+01 0.0000
53 OH- 0.50228E-02 -2.2991 0.45017E-02 -2.3466 0.89626E+00 -0.0476
56 H2S,aq 0.21182E-09 -9.6740 0.21168E-09 -9.6743 0.99931E+00 -0.0003
Charge balance for all species = -.3767E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2518735E-11 -.6753737E-02 -.6805913E+01 0.0000
2 H2O 0.1000000E+01 0.5551971E+02 0.9999914E+06 0.0000
3 Cl- 0.1596964E-03 0.1598362E-03 0.5665465E+01 7.8007
4 SO4-- 0.3100945E-30 -.1582039E-02 -.1519408E+03 -7.3827
5 HCO3- 0.2502077E-24 0.1311516E-04 0.8000803E+00 -13.0042
6 HS- 0.1077494E-04 0.1592814E-02 0.5266633E+02 6.6298
7 H4SiO4 0.1036735E-08 0.7700601E-07 0.7399888E-02 -8.9843
8 Ca++ 0.2417976E-02 0.2537367E-02 0.1016710E+03 20.5083
9 Mg++ 0.2055476E-06 0.3489352E-06 0.8481506E-02 16.4372
10 Fe++ 0.3395089E-10 0.1398995E-04 0.7811305E+00 12.6553
11 Na+ 0.2513818E-03 0.2520119E-03 0.5792470E+01 7.9977
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5901373E+00 -.6730479E-02 -.5834069E+00 0.0000000E+00
2 H2O 0.5545941E+02 0.5532852E+02 0.1308993E+00 0.0000000E+00
3 Cl- 0.1592857E-03 0.1592857E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5185317E-03 -.1576591E-02 0.2095122E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3099216E-03 0.1587329E-02 -.1897250E-02 0.0000000E+00
7 H4SiO4 0.1717054E+00 0.7674082E-07 0.1717053E+00 0.0000000E+00
8 Ca++ 0.2528629E-02 0.2528629E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2675109E+00 0.3477335E-06 0.2675106E+00 0.0000000E+00
10 Fe++ 0.2535328E-01 0.1394177E-04 0.2533934E-01 0.0000000E+00
11 Na+ 0.2511440E-03 0.2511440E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.7633E-16 Mass of aqueous solution: 0.996768E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 23.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.9953E-02 -2.002 0.5805 -0.236 2.205 0.2452
lizardite 0.8585E-01 -1.066 23.79 1.376 90.36 9.140
magnetite 0.8380E-02 -2.077 1.940 0.288 7.369 0.3731
troilite-low 0.1979E-03 -3.704 0.1739E-01 -1.760 0.6607E-01 0.3598E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 26.328472 g Volume = 9.761480 cm3
Porosity: 6.1360% V(tot) - V(min): 0.63812E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 23.4990000 g log = 1.3710
Original solution: 999.9993000 g
Original solution / Rock added: 42.55 (Water/Rock Ratio), log = 1.6290
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 8.0800 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4845E-02 0.7916 0.3099E-01 0.3915E-01
CO2,gas 0.3732E-29 1.0956 0.3304E-28 0.3015E-28
CH4,gas 0.1191E-02 1.1396 0.1097E-01 0.9624E-02
H2,gas 0.9940E+00 1.0053 0.8074E+01 0.8031E+01
H2S,gas 0.2296E-09 0.9460 0.1755E-08 0.1855E-08
S2,gas 0.2278E-45 1.0000 0.1840E-44 0.1840E-44
CO,gas 0.1027E-31 1.0000 0.8294E-31 0.8294E-31
SO3,gas 0.1796E-78 1.0000 0.1451E-77 0.1451E-77
O2,gas 0.2763E-19 1.0000 0.2233E-18 0.2233E-18
SO2,gas 0.2023E-48 1.0000 0.1634E-47 0.1634E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.29 -29.48 -9.827 0.40220E+05 -28.481
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40382E+04 -1.960
4 H2,gas 9.42 9.33 -0.09 -0.053 0.12676E+03 0.907
5 H2S,gas -6.90 -16.66 -9.76 -4.878 0.13310E+05 -8.756
6 S2,gas -6.24 -51.97 -45.74 -7.036 0.62396E+05 -44.735
7 CO,gas 5.11 -26.97 -32.08 -9.871 0.43768E+05 -31.081
8 SO3,gas 24.88 -53.96 -78.84 -19.710 0.10756E+06 -77.838
9 O2,gas 66.26 -18.65 -84.91 -56.606 0.11584E+06 -83.909
10 SO2,gas 4.15 -44.64 -48.79 -13.010 0.66559E+05 -47.787
11 HCl,gas 7.30 -15.49 -22.79 -11.396 0.31095E+05 -22.792
17 andradite 51.87 50.56 -1.31 -0.068 0.17899E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 18.98 -2.70 -0.270 0.36876E+04
36 hedenbergite 19.24 15.19 -4.05 -0.405 0.55197E+04
42 fayalite 19.91 16.33 -3.58 -0.512 0.48904E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.00 -2.57 -0.214 0.35116E+04
49 hematite 18.00 15.98 -2.02 -0.244 0.27503E+04
50 iron 24.46 21.98 -2.47 -0.521 0.33757E+04
59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53754E+04
62 monticellite 32.00 27.96 -4.03 -0.576 0.55041E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.66 -3.12 -0.779 0.42499E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.249 0.92400E+03
91 walstromite 14.76 11.52 -3.23 -0.647 0.44115E+04
92 wollastonite 13.43 11.52 -1.91 -0.382 0.26024E+04
93 pseudo-wollastonite 14.17 11.52 -2.65 -0.530 0.36134E+04
94 akaganeite 10.87 7.99 -2.88 -0.622 0.39263E+04
101 jennite 29.46 25.20 -4.25 -0.548 0.58018E+04
102 portlandite 22.80 20.51 -2.30 -0.459 0.31327E+04
103 tobermorite 11.34 8.10 -3.24 -0.884 0.44193E+04
106 ferrous-oxide 13.53 12.66 -0.88 -0.220 0.11993E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 23.4990000 g
New total amount of reactant added: 24.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3787E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 24.4990000
Water: Moles liquid = 0.5531E+02 kg liquid = 0.9964E+00
Moles total = 0.5546E+02 kg total = 0.9991E+00 Activity = 0.9999
Stoichiometric ionic strength = .3064098E-02 Osmotic coef. = 0.9600
True ionic strength = .7934185E-02
Chg. balance for total moles = -.3787E-13 Max. difference allowed = 0.1602E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.24261E-11 -11.6151 0.21785E-11 -11.6618 0.89793E+00 -0.0468
2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001
3 Cl- 0.16062E-03 -3.7942 0.14375E-03 -3.8424 0.89492E+00 -0.0482
4 SO4-- 0.28020E-30 -30.5525 0.19085E-30 -30.7193 0.68112E+00 -0.1668
5 HCO3- 0.21956E-24 -24.6584 0.19655E-24 -24.7065 0.89519E+00 -0.0481
6 HS- 0.11062E-04 -4.9562 0.99002E-05 -5.0044 0.89494E+00 -0.0482
7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.25165E-02 -2.5992 0.17100E-02 -2.7670 0.67950E+00 -0.1678
9 Mg++ 0.19136E-06 -6.7181 0.12988E-06 -6.8864 0.67873E+00 -0.1683
10 Fe++ 0.32062E-10 -10.4940 0.21767E-10 -10.6622 0.67891E+00 -0.1682
11 Na+ 0.25527E-03 -3.5930 0.22841E-03 -3.6413 0.89478E+00 -0.0483
12 HSiO3- 0.76773E-07 -7.1148 0.68706E-07 -7.1630 0.89492E+00 -0.0482
13 Ca(HSiO3)+ 0.13401E-08 -8.8729 0.11997E-08 -8.9209 0.89521E+00 -0.0481
14 Mg(HSiO3)+ 0.18101E-12 -12.7423 0.16204E-12 -12.7904 0.89521E+00 -0.0481
15 NaHSiO3,aq 0.10607E-08 -8.9744 0.10607E-08 -8.9744 0.10000E+01 0.0000
16 CH4,aq 0.13117E-04 -4.8822 0.13108E-04 -4.8825 0.99929E+00 -0.0003
17 C2H6,aq 0.16920E-19 -19.7716 0.16908E-19 -19.7719 0.99929E+00 -0.0003
26 CaCl+ 0.13979E-06 -6.8545 0.12514E-06 -6.9026 0.89521E+00 -0.0481
27 CaCl2,aq 0.79774E-11 -11.0981 0.79774E-11 -11.0981 0.10000E+01 0.0000
28 CaOH+ 0.12843E-03 -3.8913 0.11498E-03 -3.9394 0.89521E+00 -0.0481
30 HCl,aq 0.61418E-16 -16.2117 0.61418E-16 -16.2117 0.10000E+01 0.0000
35 FeCl+ 0.24115E-14 -14.6177 0.21588E-14 -14.6658 0.89521E+00 -0.0481
38 FeO,aq 0.18105E-07 -7.7422 0.18105E-07 -7.7422 0.10000E+01 0.0000
39 FeOH+ 0.54302E-08 -8.2652 0.48612E-08 -8.3133 0.89521E+00 -0.0481
40 HFeO2- 0.14754E-04 -4.8311 0.13204E-04 -4.8793 0.89492E+00 -0.0482
41 FeO+ 0.85177E-18 -18.0697 0.76251E-18 -18.1178 0.89521E+00 -0.0481
43 FeO2- 0.19037E-10 -10.7204 0.17037E-10 -10.7686 0.89492E+00 -0.0482
44 HFeO2,aq 0.14829E-12 -12.8289 0.14829E-12 -12.8289 0.10000E+01 0.0000
45 H2,aq 0.65505E-02 -2.1837 0.65459E-02 -2.1840 0.99929E+00 -0.0003
48 MgCl+ 0.15250E-10 -10.8167 0.13652E-10 -10.8648 0.89521E+00 -0.0481
49 MgOH+ 0.13812E-06 -6.8598 0.12364E-06 -6.9078 0.89521E+00 -0.0481
50 NaCl,aq 0.54719E-08 -8.2619 0.54719E-08 -8.2619 0.10000E+01 0.0000
51 NaOH,aq 0.65748E-06 -6.1821 0.65748E-06 -6.1821 0.10000E+01 0.0000
53 OH- 0.52309E-02 -2.2814 0.46806E-02 -2.3297 0.89480E+00 -0.0483
56 H2S,aq 0.20882E-09 -9.6802 0.20867E-09 -9.6805 0.99929E+00 -0.0003
Charge balance for all species = -.3824E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2426122E-11 -.7042188E-02 -.7096530E+01 0.0000
2 H2O 0.1000000E+01 0.5552020E+02 0.9999915E+06 0.0000
3 Cl- 0.1606245E-03 0.1607698E-03 0.5698508E+01 7.8194
4 SO4-- 0.2801972E-30 -.1650754E-02 -.1585389E+03 -7.3956
5 HCO3- 0.2195650E-24 0.1311709E-04 0.8001907E+00 -13.0447
6 HS- 0.1106235E-04 0.1661817E-02 0.5494742E+02 6.6575
7 H4SiO4 0.1036722E-08 0.8021105E-07 0.7707809E-02 -8.9843
8 Ca++ 0.2516539E-02 0.2645115E-02 0.1059874E+03 20.5567
9 Mg++ 0.1913615E-06 0.3294920E-06 0.8008834E-02 16.4372
10 Fe++ 0.3206194E-10 0.1477809E-04 0.8251288E+00 12.6615
11 Na+ 0.2552744E-03 0.2559384E-03 0.5882669E+01 8.0206
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6152512E+00 -.7016908E-02 -.6082343E+00 0.0000000E+00
2 H2O 0.5545736E+02 0.5532089E+02 0.1364705E+00 0.0000000E+00
3 Cl- 0.1601926E-03 0.1601926E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5395124E-03 -.1644828E-02 0.2184340E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3231103E-03 0.1655851E-02 -.1978961E-02 0.0000000E+00
7 H4SiO4 0.1790123E+00 0.7992311E-07 0.1790123E+00 0.0000000E+00
8 Ca++ 0.2635619E-02 0.2635619E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2788949E+00 0.3283091E-06 0.2788945E+00 0.0000000E+00
10 Fe++ 0.2643219E-01 0.1472503E-04 0.2641747E-01 0.0000000E+00
11 Na+ 0.2550196E-03 0.2550196E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.6939E-16 Mass of aqueous solution: 0.996631E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 24.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1038E-01 -1.984 0.6052 -0.218 2.205 0.2556
lizardite 0.8951E-01 -1.048 24.80 1.395 90.36 9.529
magnetite 0.8737E-02 -2.059 2.023 0.306 7.369 0.3890
troilite-low 0.2054E-03 -3.687 0.1805E-01 -1.743 0.6577E-01 0.3734E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 27.448858 g Volume = 10.176875 cm3
Porosity: 5.7662% V(tot) - V(min): 0.62273E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 24.4990000 g log = 1.3891
Original solution: 999.9993000 g
Original solution / Rock added: 40.82 (Water/Rock Ratio), log = 1.6109
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 8.4300 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4694E-02 0.7832 0.3099E-01 0.3957E-01
CO2,gas 0.2996E-29 1.1024 0.2784E-28 0.2525E-28
CH4,gas 0.1134E-02 1.1478 0.1097E-01 0.9556E-02
H2,gas 0.9942E+00 1.0056 0.8427E+01 0.8381E+01
H2S,gas 0.2175E-09 0.9438 0.1730E-08 0.1833E-08
S2,gas 0.1947E-45 1.0000 0.1642E-44 0.1642E-44
CO,gas 0.8654E-32 1.0000 0.7295E-31 0.7295E-31
SO3,gas 0.1430E-78 1.0000 0.1205E-77 0.1205E-77
O2,gas 0.2431E-19 1.0000 0.2049E-18 0.2049E-18
SO2,gas 0.1681E-48 1.0000 0.1417E-47 0.1417E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.37 -29.56 -9.852 0.40322E+05 -28.555
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40381E+04 -1.960
4 H2,gas 9.42 9.34 -0.07 -0.042 0.10137E+03 0.926
5 H2S,gas -6.90 -16.67 -9.76 -4.881 0.13318E+05 -8.762
6 S2,gas -6.24 -52.02 -45.78 -7.044 0.62463E+05 -44.785
7 CO,gas 5.11 -27.02 -32.14 -9.888 0.43844E+05 -31.137
8 SO3,gas 24.88 -54.04 -78.92 -19.730 0.10767E+06 -77.919
9 O2,gas 66.26 -18.69 -84.95 -56.631 0.11589E+06 -83.946
10 SO2,gas 4.15 -44.70 -48.85 -13.026 0.66644E+05 -47.849
11 HCl,gas 7.30 -15.50 -22.81 -11.403 0.31115E+05 -22.807
17 andradite 51.87 50.70 -1.17 -0.061 0.16002E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.03 -2.65 -0.265 0.36215E+04
36 hedenbergite 19.24 15.25 -3.99 -0.399 0.54452E+04
42 fayalite 19.91 16.34 -3.57 -0.510 0.48735E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.02 -2.56 -0.213 0.34862E+04
49 hematite 18.00 15.98 -2.02 -0.245 0.27588E+04
50 iron 24.46 22.01 -2.45 -0.516 0.33419E+04
59 magnesioferrite 36.36 32.42 -3.95 -0.322 0.53839E+04
62 monticellite 32.00 28.01 -3.99 -0.569 0.54381E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.66 -3.11 -0.777 0.42414E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.250 0.92821E+03
91 walstromite 14.76 11.57 -3.19 -0.637 0.43454E+04
92 wollastonite 13.43 11.57 -1.86 -0.372 0.25363E+04
93 pseudo-wollastonite 14.17 11.57 -2.60 -0.520 0.35473E+04
94 akaganeite 10.87 7.99 -2.88 -0.623 0.39305E+04
101 jennite 29.46 25.28 -4.17 -0.537 0.56917E+04
102 portlandite 22.80 20.56 -2.25 -0.450 0.30666E+04
103 tobermorite 11.34 8.14 -3.20 -0.873 0.43642E+04
106 ferrous-oxide 13.53 12.66 -0.87 -0.218 0.11909E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 24.4990000 g
New total amount of reactant added: 25.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3785E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 25.4990000
Water: Moles liquid = 0.5530E+02 kg liquid = 0.9963E+00
Moles total = 0.5546E+02 kg total = 0.9990E+00 Activity = 0.9999
Stoichiometric ionic strength = .3180637E-02 Osmotic coef. = 0.9594
True ionic strength = .8242444E-02
Chg. balance for total moles = -.3785E-13 Max. difference allowed = 0.1611E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.23405E-11 -11.6307 0.20985E-11 -11.6781 0.89660E+00 -0.0474
2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001
3 Cl- 0.16155E-03 -3.7917 0.14435E-03 -3.8406 0.89350E+00 -0.0489
4 SO4-- 0.25426E-30 -30.5947 0.17212E-30 -30.7642 0.67694E+00 -0.1695
5 HCO3- 0.19371E-24 -24.7128 0.17314E-24 -24.7616 0.89377E+00 -0.0488
6 HS- 0.11346E-04 -4.9452 0.10138E-04 -4.9941 0.89352E+00 -0.0489
7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.26149E-02 -2.5826 0.17658E-02 -2.7531 0.67528E+00 -0.1705
9 Mg++ 0.17869E-06 -6.7479 0.12053E-06 -6.9189 0.67449E+00 -0.1710
10 Fe++ 0.30352E-10 -10.5178 0.20477E-10 -10.6887 0.67467E+00 -0.1709
11 Na+ 0.25917E-03 -3.5864 0.23153E-03 -3.6354 0.89335E+00 -0.0490
12 HSiO3- 0.79825E-07 -7.0979 0.71324E-07 -7.1468 0.89350E+00 -0.0489
13 Ca(HSiO3)+ 0.14388E-08 -8.8420 0.12860E-08 -8.8908 0.89380E+00 -0.0488
14 Mg(HSiO3)+ 0.17464E-12 -12.7579 0.15609E-12 -12.8066 0.89380E+00 -0.0488
15 NaHSiO3,aq 0.11161E-08 -8.9523 0.11161E-08 -8.9523 0.10000E+01 0.0000
16 CH4,aq 0.13119E-04 -4.8821 0.13109E-04 -4.8824 0.99926E+00 -0.0003
17 C2H6,aq 0.16243E-19 -19.7893 0.16231E-19 -19.7897 0.99926E+00 -0.0003
26 CaCl+ 0.14518E-06 -6.8381 0.12977E-06 -6.8868 0.89380E+00 -0.0488
27 CaCl2,aq 0.83066E-11 -11.0806 0.83066E-11 -11.0806 0.10000E+01 0.0000
28 CaOH+ 0.13789E-03 -3.8605 0.12325E-03 -3.9092 0.89380E+00 -0.0488
30 HCl,aq 0.59411E-16 -16.2261 0.59411E-16 -16.2261 0.10000E+01 0.0000
35 FeCl+ 0.22817E-14 -14.6417 0.20394E-14 -14.6905 0.89380E+00 -0.0488
38 FeO,aq 0.18355E-07 -7.7362 0.18355E-07 -7.7362 0.10000E+01 0.0000
39 FeOH+ 0.53114E-08 -8.2748 0.47473E-08 -8.3236 0.89380E+00 -0.0488
40 HFeO2- 0.15553E-04 -4.8082 0.13896E-04 -4.8571 0.89350E+00 -0.0489
41 FeO+ 0.81620E-18 -18.0882 0.72951E-18 -18.1370 0.89380E+00 -0.0488
43 FeO2- 0.19659E-10 -10.7064 0.17565E-10 -10.7554 0.89350E+00 -0.0489
44 HFeO2,aq 0.14727E-12 -12.8319 0.14727E-12 -12.8319 0.10000E+01 0.0000
45 H2,aq 0.68255E-02 -2.1659 0.68204E-02 -2.1662 0.99926E+00 -0.0003
48 MgCl+ 0.14233E-10 -10.8467 0.12721E-10 -10.8955 0.89380E+00 -0.0488
49 MgOH+ 0.13326E-06 -6.8753 0.11911E-06 -6.9241 0.89380E+00 -0.0488
50 NaCl,aq 0.55697E-08 -8.2542 0.55697E-08 -8.2542 0.10000E+01 0.0000
51 NaOH,aq 0.69183E-06 -6.1600 0.69183E-06 -6.1600 0.10000E+01 0.0000
53 OH- 0.54389E-02 -2.2645 0.48589E-02 -2.3135 0.89337E+00 -0.0490
56 H2S,aq 0.20599E-09 -9.6862 0.20584E-09 -9.6865 0.99926E+00 -0.0003
Charge balance for all species = -.3785E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2340526E-11 -.7330751E-02 -.7387255E+01 0.0000
2 H2O 0.1000000E+01 0.5552070E+02 0.9999916E+06 0.0000
3 Cl- 0.1615529E-03 0.1617037E-03 0.5731560E+01 7.8375
4 SO4-- 0.2542630E-30 -.1719488E-02 -.1651387E+03 -7.4080
5 HCO3- 0.1937143E-24 0.1311901E-04 0.8003010E+00 -13.0835
6 HS- 0.1134561E-04 0.1730834E-02 0.5722896E+02 6.6840
7 H4SiO4 0.1036709E-08 0.8341676E-07 0.8015789E-02 -8.9843
8 Ca++ 0.2614854E-02 0.2752894E-02 0.1103051E+03 20.6031
9 Mg++ 0.1786907E-06 0.3119625E-06 0.7582685E-02 16.4373
10 Fe++ 0.3035151E-10 0.1557630E-04 0.8696890E+00 12.6674
11 Na+ 0.2591676E-03 0.2598661E-03 0.5972894E+01 8.0427
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6403650E+00 -.7303363E-02 -.6330617E+00 0.0000000E+00
2 H2O 0.5545531E+02 0.5531327E+02 0.1420417E+00 0.0000000E+00
3 Cl- 0.1610996E-03 0.1610996E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5604932E-03 -.1713064E-02 0.2273558E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3362990E-03 0.1724368E-02 -.2060667E-02 0.0000000E+00
7 H4SiO4 0.1863193E+00 0.8310512E-07 0.1863192E+00 0.0000000E+00
8 Ca++ 0.2742609E-02 0.2742609E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2902788E+00 0.3107970E-06 0.2902785E+00 0.0000000E+00
10 Fe++ 0.2751110E-01 0.1551810E-04 0.2749558E-01 0.0000000E+00
11 Na+ 0.2588952E-03 0.2588952E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.996494E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 25.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1080E-01 -1.967 0.6299 -0.201 2.205 0.2660
lizardite 0.9316E-01 -1.031 25.82 1.412 90.36 9.918
magnetite 0.9094E-02 -2.041 2.105 0.323 7.369 0.4049
troilite-low 0.2129E-03 -3.672 0.1871E-01 -1.728 0.6550E-01 0.3871E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 28.569243 g Volume = 10.592269 cm3
Porosity: 5.4228% V(tot) - V(min): 0.60733E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 25.4990000 g log = 1.4065
Original solution: 999.9993000 g
Original solution / Rock added: 39.22 (Water/Rock Ratio), log = 1.5935
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 8.7799 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4556E-02 0.7748 0.3099E-01 0.4000E-01
CO2,gas 0.2425E-29 1.1094 0.2362E-28 0.2129E-28
CH4,gas 0.1081E-02 1.1562 0.1097E-01 0.9488E-02
H2,gas 0.9944E+00 1.0058 0.8781E+01 0.8730E+01
H2S,gas 0.2065E-09 0.9415 0.1707E-08 0.1813E-08
S2,gas 0.1676E-45 1.0000 0.1471E-44 0.1471E-44
CO,gas 0.7346E-32 1.0000 0.6450E-31 0.6450E-31
SO3,gas 0.1149E-78 1.0000 0.1009E-77 0.1009E-77
O2,gas 0.2150E-19 1.0000 0.1888E-18 0.1888E-18
SO2,gas 0.1407E-48 1.0000 0.1235E-47 0.1235E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.44 -29.63 -9.876 0.40419E+05 -28.627
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40380E+04 -1.960
4 H2,gas 9.42 9.36 -0.06 -0.032 0.77030E+02 0.944
5 H2S,gas -6.90 -16.67 -9.77 -4.884 0.13326E+05 -8.768
6 S2,gas -6.24 -52.07 -45.83 -7.051 0.62528E+05 -44.832
7 CO,gas 5.11 -27.08 -32.19 -9.905 0.43917E+05 -31.190
8 SO3,gas 24.88 -54.12 -79.00 -19.749 0.10777E+06 -77.996
9 O2,gas 66.26 -18.72 -84.98 -56.655 0.11594E+06 -83.982
10 SO2,gas 4.15 -44.76 -48.91 -13.042 0.66725E+05 -47.908
11 HCl,gas 7.30 -15.52 -22.82 -11.411 0.31135E+05 -22.821
17 andradite 51.87 50.83 -1.04 -0.054 0.14183E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.07 -2.61 -0.261 0.35582E+04
36 hedenbergite 19.24 15.30 -3.94 -0.394 0.53737E+04
42 fayalite 19.91 16.35 -3.56 -0.509 0.48573E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.03 -2.54 -0.211 0.34619E+04
49 hematite 18.00 15.97 -2.03 -0.246 0.27669E+04
50 iron 24.46 22.03 -2.43 -0.511 0.33094E+04
59 magnesioferrite 36.36 32.41 -3.95 -0.323 0.53920E+04
62 monticellite 32.00 28.06 -3.94 -0.563 0.53747E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.67 -3.10 -0.776 0.42333E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.251 0.93224E+03
91 walstromite 14.76 11.62 -3.14 -0.628 0.42821E+04
92 wollastonite 13.43 11.62 -1.81 -0.363 0.24730E+04
93 pseudo-wollastonite 14.17 11.62 -2.55 -0.511 0.34840E+04
94 akaganeite 10.87 7.99 -2.88 -0.624 0.39346E+04
101 jennite 29.46 25.36 -4.09 -0.527 0.55862E+04
102 portlandite 22.80 20.60 -2.20 -0.440 0.30033E+04
103 tobermorite 11.34 8.18 -3.16 -0.862 0.43115E+04
106 ferrous-oxide 13.53 12.67 -0.87 -0.217 0.11827E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 25.4990000 g
New total amount of reactant added: 26.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3794E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 26.4990000
Water: Moles liquid = 0.5529E+02 kg liquid = 0.9961E+00
Moles total = 0.5545E+02 kg total = 0.9990E+00 Activity = 0.9999
Stoichiometric ionic strength = .3297229E-02 Osmotic coef. = 0.9588
True ionic strength = .8550253E-02
Chg. balance for total moles = -.3794E-13 Max. difference allowed = 0.1620E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.22612E-11 -11.6457 0.20245E-11 -11.6937 0.89531E+00 -0.0480
2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001
3 Cl- 0.16248E-03 -3.7892 0.14495E-03 -3.8388 0.89211E+00 -0.0496
4 SO4-- 0.23163E-30 -30.6352 0.15586E-30 -30.8073 0.67289E+00 -0.1721
5 HCO3- 0.17176E-24 -24.7651 0.15327E-24 -24.8145 0.89239E+00 -0.0494
6 HS- 0.11625E-04 -4.9346 0.10371E-04 -4.9842 0.89213E+00 -0.0496
7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000
8 Ca++ 0.27129E-02 -2.5666 0.18209E-02 -2.7397 0.67119E+00 -0.1732
9 Mg++ 0.16732E-06 -6.7764 0.11217E-06 -6.9501 0.67038E+00 -0.1737
10 Fe++ 0.28797E-10 -10.5407 0.19310E-10 -10.7142 0.67056E+00 -0.1736
11 Na+ 0.26306E-03 -3.5799 0.23464E-03 -3.6296 0.89196E+00 -0.0497
12 HSiO3- 0.82873E-07 -7.0816 0.73932E-07 -7.1312 0.89211E+00 -0.0496
13 Ca(HSiO3)+ 0.15404E-08 -8.8124 0.13746E-08 -8.8618 0.89242E+00 -0.0494
14 Mg(HSiO3)+ 0.16874E-12 -12.7728 0.15058E-12 -12.8222 0.89242E+00 -0.0494
15 NaHSiO3,aq 0.11724E-08 -8.9309 0.11724E-08 -8.9309 0.10000E+01 0.0000
16 CH4,aq 0.13121E-04 -4.8820 0.13111E-04 -4.8824 0.99923E+00 -0.0003
17 C2H6,aq 0.15619E-19 -19.8064 0.15607E-19 -19.8067 0.99923E+00 -0.0003
26 CaCl+ 0.15058E-06 -6.8222 0.13438E-06 -6.8717 0.89242E+00 -0.0494
27 CaCl2,aq 0.86377E-11 -11.0636 0.86377E-11 -11.0636 0.10000E+01 0.0000
28 CaOH+ 0.14763E-03 -3.8308 0.13175E-03 -3.8803 0.89242E+00 -0.0494
30 HCl,aq 0.57554E-16 -16.2399 0.57554E-16 -16.2399 0.10000E+01 0.0000
35 FeCl+ 0.21640E-14 -14.6647 0.19312E-14 -14.7142 0.89242E+00 -0.0494
38 FeO,aq 0.18598E-07 -7.7305 0.18598E-07 -7.7305 0.10000E+01 0.0000
39 FeOH+ 0.51999E-08 -8.2840 0.46404E-08 -8.3334 0.89242E+00 -0.0494
40 HFeO2- 0.16360E-04 -4.7862 0.14595E-04 -4.8358 0.89211E+00 -0.0496
41 FeO+ 0.78344E-18 -18.1060 0.69915E-18 -18.1554 0.89242E+00 -0.0494
43 FeO2- 0.20276E-10 -10.6930 0.18088E-10 -10.7426 0.89211E+00 -0.0496
44 HFeO2,aq 0.14631E-12 -12.8347 0.14631E-12 -12.8347 0.10000E+01 0.0000
45 H2,aq 0.71005E-02 -2.1487 0.70950E-02 -2.1490 0.99923E+00 -0.0003
48 MgCl+ 0.13322E-10 -10.8754 0.11889E-10 -10.9249 0.89242E+00 -0.0494
49 MgOH+ 0.12875E-06 -6.8902 0.11490E-06 -6.9397 0.89242E+00 -0.0494
50 NaCl,aq 0.56682E-08 -8.2466 0.56682E-08 -8.2466 0.10000E+01 0.0000
51 NaOH,aq 0.72678E-06 -6.1386 0.72678E-06 -6.1386 0.10000E+01 0.0000
53 OH- 0.56466E-02 -2.2482 0.50367E-02 -2.2979 0.89198E+00 -0.0496
56 H2S,aq 0.20330E-09 -9.6919 0.20314E-09 -9.6922 0.99923E+00 -0.0003
Charge balance for all species = -.3849E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2261168E-11 -.7619424E-02 -.7678085E+01 0.0000
2 H2O 0.1000000E+01 0.5552119E+02 0.9999917E+06 0.0000
3 Cl- 0.1624816E-03 0.1626379E-03 0.5764621E+01 7.8549
4 SO4-- 0.2316340E-30 -.1788242E-02 -.1717403E+03 -7.4199
5 HCO3- 0.1717555E-24 0.1312094E-04 0.8004114E+00 -13.1208
6 HS- 0.1162493E-04 0.1799867E-02 0.5951096E+02 6.7095
7 H4SiO4 0.1036696E-08 0.8662315E-07 0.8323828E-02 -8.9843
8 Ca++ 0.2712925E-02 0.2860705E-02 0.1146239E+03 20.6477
9 Mg++ 0.1673220E-06 0.2960892E-06 0.7196800E-02 16.4373
10 Fe++ 0.2879659E-10 0.1638430E-04 0.9147950E+00 12.6732
11 Na+ 0.2630613E-03 0.2637949E-03 0.6063143E+01 8.0641
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6654789E+00 -.7589844E-02 -.6578891E+00 0.0000000E+00
2 H2O 0.5545326E+02 0.5530565E+02 0.1476129E+00 0.0000000E+00
3 Cl- 0.1620065E-03 0.1620065E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.5814740E-03 -.1781299E-02 0.2362773E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3494877E-03 0.1792879E-02 -.2142367E-02 0.0000000E+00
7 H4SiO4 0.1936262E+00 0.8628687E-07 0.1936261E+00 0.0000000E+00
8 Ca++ 0.2849599E-02 0.2849599E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3016627E+00 0.2949398E-06 0.3016624E+00 0.0000000E+00
10 Fe++ 0.2859001E-01 0.1632069E-04 0.2857369E-01 0.0000000E+00
11 Na+ 0.2627709E-03 0.2627709E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3469E-16 Mass of aqueous solution: 0.996356E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 26.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1122E-01 -1.950 0.6547 -0.184 2.205 0.2765
lizardite 0.9681E-01 -1.014 26.83 1.429 90.36 10.31
magnetite 0.9451E-02 -2.025 2.188 0.340 7.369 0.4208
troilite-low 0.2204E-03 -3.657 0.1937E-01 -1.713 0.6526E-01 0.4007E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 29.689627 g Volume = 11.007664 cm3
Porosity: 5.1031% V(tot) - V(min): 0.59194E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 26.4990000 g log = 1.4232
Original solution: 999.9993000 g
Original solution / Rock added: 37.74 (Water/Rock Ratio), log = 1.5768
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 9.1296 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4429E-02 0.7664 0.3099E-01 0.4044E-01
CO2,gas 0.1979E-29 1.1167 0.2017E-28 0.1807E-28
CH4,gas 0.1032E-02 1.1648 0.1097E-01 0.9419E-02
H2,gas 0.9945E+00 1.0060 0.9134E+01 0.9080E+01
H2S,gas 0.1964E-09 0.9393 0.1684E-08 0.1793E-08
S2,gas 0.1451E-45 1.0000 0.1324E-44 0.1324E-44
CO,gas 0.6276E-32 1.0000 0.5730E-31 0.5730E-31
SO3,gas 0.9311E-79 1.0000 0.8501E-78 0.8501E-78
O2,gas 0.1911E-19 1.0000 0.1744E-18 0.1744E-18
SO2,gas 0.1186E-48 1.0000 0.1083E-47 0.1083E-47
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.51 -29.70 -9.898 0.40513E+05 -28.695
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40379E+04 -1.960
4 H2,gas 9.42 9.38 -0.04 -0.022 0.53642E+02 0.961
5 H2S,gas -6.90 -16.68 -9.77 -4.887 0.13334E+05 -8.774
6 S2,gas -6.24 -52.11 -45.88 -7.058 0.62591E+05 -44.878
7 CO,gas 5.11 -27.13 -32.24 -9.921 0.43987E+05 -31.242
8 SO3,gas 24.88 -54.19 -79.07 -19.768 0.10787E+06 -78.071
9 O2,gas 66.26 -18.76 -85.02 -56.678 0.11599E+06 -84.016
10 SO2,gas 4.15 -44.82 -48.97 -13.057 0.66803E+05 -47.965
11 HCl,gas 7.30 -15.53 -22.84 -11.418 0.31154E+05 -22.835
17 andradite 51.87 50.96 -0.91 -0.047 0.12437E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.12 -2.56 -0.256 0.34974E+04
36 hedenbergite 19.24 15.35 -3.89 -0.389 0.53052E+04
42 fayalite 19.91 16.36 -3.55 -0.507 0.48417E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.05 -2.52 -0.210 0.34385E+04
49 hematite 18.00 15.97 -2.03 -0.247 0.27747E+04
50 iron 24.46 22.05 -2.40 -0.506 0.32782E+04
59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.53998E+04
62 monticellite 32.00 28.10 -3.90 -0.556 0.53140E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.67 -3.10 -0.774 0.42255E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.252 0.93612E+03
91 walstromite 14.76 11.66 -3.09 -0.619 0.42213E+04
92 wollastonite 13.43 11.66 -1.77 -0.354 0.24122E+04
93 pseudo-wollastonite 14.17 11.66 -2.51 -0.502 0.34232E+04
94 akaganeite 10.87 7.98 -2.89 -0.624 0.39385E+04
101 jennite 29.46 25.44 -4.02 -0.518 0.54848E+04
102 portlandite 22.80 20.65 -2.16 -0.431 0.29425E+04
103 tobermorite 11.34 8.22 -3.12 -0.852 0.42609E+04
106 ferrous-oxide 13.53 12.67 -0.86 -0.215 0.11750E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 26.4990000 g
New total amount of reactant added: 27.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3814E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 27.4990000
Water: Moles liquid = 0.5528E+02 kg liquid = 0.9960E+00
Moles total = 0.5545E+02 kg total = 0.9990E+00 Activity = 0.9999
Stoichiometric ionic strength = .3413875E-02 Osmotic coef. = 0.9582
True ionic strength = .8857620E-02
Chg. balance for total moles = -.3814E-13 Max. difference allowed = 0.1629E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.21874E-11 -11.6601 0.19557E-11 -11.7087 0.89406E+00 -0.0486
2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001
3 Cl- 0.16341E-03 -3.7867 0.14556E-03 -3.8370 0.89076E+00 -0.0502
4 SO4-- 0.21178E-30 -30.6741 0.14167E-30 -30.8487 0.66895E+00 -0.1746
5 HCO3- 0.15298E-24 -24.8154 0.13632E-24 -24.8655 0.89104E+00 -0.0501
6 HS- 0.11900E-04 -4.9244 0.10601E-04 -4.9747 0.89078E+00 -0.0502
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.28108E-02 -2.5512 0.18754E-02 -2.7269 0.66721E+00 -0.1757
9 Mg++ 0.15708E-06 -6.8039 0.10468E-06 -6.9802 0.66639E+00 -0.1763
10 Fe++ 0.27378E-10 -10.5626 0.18249E-10 -10.7388 0.66657E+00 -0.1762
11 Na+ 0.26696E-03 -3.5736 0.23775E-03 -3.6239 0.89060E+00 -0.0503
12 HSiO3- 0.85919E-07 -7.0659 0.76533E-07 -7.1162 0.89076E+00 -0.0502
13 Ca(HSiO3)+ 0.16447E-08 -8.7839 0.14656E-08 -8.8340 0.89107E+00 -0.0501
14 Mg(HSiO3)+ 0.16325E-12 -12.7871 0.14547E-12 -12.8372 0.89107E+00 -0.0501
15 NaHSiO3,aq 0.12298E-08 -8.9102 0.12298E-08 -8.9102 0.10000E+01 0.0000
16 CH4,aq 0.13123E-04 -4.8820 0.13112E-04 -4.8823 0.99921E+00 -0.0003
17 C2H6,aq 0.15040E-19 -19.8227 0.15029E-19 -19.8231 0.99921E+00 -0.0003
26 CaCl+ 0.15597E-06 -6.8070 0.13898E-06 -6.8571 0.89107E+00 -0.0501
27 CaCl2,aq 0.89710E-11 -11.0472 0.89710E-11 -11.0472 0.10000E+01 0.0000
28 CaOH+ 0.15763E-03 -3.8024 0.14046E-03 -3.8524 0.89107E+00 -0.0501
30 HCl,aq 0.55831E-16 -16.2531 0.55831E-16 -16.2531 0.10000E+01 0.0000
35 FeCl+ 0.20568E-14 -14.6868 0.18328E-14 -14.7369 0.89107E+00 -0.0501
38 FeO,aq 0.18835E-07 -7.7250 0.18835E-07 -7.7250 0.10000E+01 0.0000
39 FeOH+ 0.50948E-08 -8.2929 0.45399E-08 -8.3430 0.89107E+00 -0.0501
40 HFeO2- 0.17178E-04 -4.7650 0.15301E-04 -4.8153 0.89076E+00 -0.0502
41 FeO+ 0.75317E-18 -18.1231 0.67113E-18 -18.1732 0.89107E+00 -0.0501
43 FeO2- 0.20888E-10 -10.6801 0.18606E-10 -10.7303 0.89076E+00 -0.0502
44 HFeO2,aq 0.14538E-12 -12.8375 0.14538E-12 -12.8375 0.10000E+01 0.0000
45 H2,aq 0.73756E-02 -2.1322 0.73697E-02 -2.1325 0.99921E+00 -0.0003
48 MgCl+ 0.12503E-10 -10.9030 0.11141E-10 -10.9531 0.89107E+00 -0.0501
49 MgOH+ 0.12457E-06 -6.9046 0.11100E-06 -6.9547 0.89107E+00 -0.0501
50 NaCl,aq 0.57674E-08 -8.2390 0.57674E-08 -8.2390 0.10000E+01 0.0000
51 NaOH,aq 0.76232E-06 -6.1179 0.76232E-06 -6.1179 0.10000E+01 0.0000
53 OH- 0.58541E-02 -2.2325 0.52139E-02 -2.2828 0.89063E+00 -0.0503
56 H2S,aq 0.20075E-09 -9.6974 0.20059E-09 -9.6977 0.99921E+00 -0.0003
Charge balance for all species = -.3844E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2187383E-11 -.7908205E-02 -.7969020E+01 0.0000
2 H2O 0.1000000E+01 0.5552169E+02 0.9999918E+06 0.0000
3 Cl- 0.1634105E-03 0.1635723E-03 0.5797691E+01 7.8717
4 SO4-- 0.2117820E-30 -.1857014E-02 -.1783435E+03 -7.4313
5 HCO3- 0.1529840E-24 0.1312286E-04 0.8005218E+00 -13.1567
6 HS- 0.1190049E-04 0.1868915E-02 0.6179343E+02 6.7340
7 H4SiO4 0.1036683E-08 0.8983023E-07 0.8631927E-02 -8.9844
8 Ca++ 0.2810758E-02 0.2968548E-02 0.1189440E+03 20.6905
9 Mg++ 0.1570787E-06 0.2816578E-06 0.6845966E-02 16.4373
10 Fe++ 0.2737784E-10 0.1720182E-04 0.9604317E+00 12.6787
11 Na+ 0.2669556E-03 0.2677249E-03 0.6153417E+01 8.0848
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6905927E+00 -.7876349E-02 -.6827164E+00 0.0000000E+00
2 H2O 0.5545121E+02 0.5529803E+02 0.1531841E+00 0.0000000E+00
3 Cl- 0.1629134E-03 0.1629134E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.6024547E-03 -.1849534E-02 0.2451988E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3626764E-03 0.1861386E-02 -.2224063E-02 0.0000000E+00
7 H4SiO4 0.2009331E+00 0.8946836E-07 0.2009330E+00 0.0000000E+00
8 Ca++ 0.2956589E-02 0.2956589E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3130467E+00 0.2805232E-06 0.3130464E+00 0.0000000E+00
10 Fe++ 0.2966892E-01 0.1713252E-04 0.2965178E-01 0.0000000E+00
11 Na+ 0.2666465E-03 0.2666465E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.9714E-16 Mass of aqueous solution: 0.996219E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 27.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1165E-01 -1.934 0.6794 -0.168 2.205 0.2869
lizardite 0.1005 -0.998 27.84 1.445 90.36 10.70
magnetite 0.9808E-02 -2.008 2.271 0.356 7.369 0.4366
troilite-low 0.2279E-03 -3.642 0.2004E-01 -1.698 0.6503E-01 0.4144E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 30.810011 g Volume = 11.423058 cm3
Porosity: 4.8047% V(tot) - V(min): 0.57654E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 27.4990000 g log = 1.4393
Original solution: 999.9993000 g
Original solution / Rock added: 36.36 (Water/Rock Ratio), log = 1.5607
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 9.4794 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4312E-02 0.7581 0.3099E-01 0.4088E-01
CO2,gas 0.1626E-29 1.1242 0.1733E-28 0.1542E-28
CH4,gas 0.9863E-03 1.1736 0.1097E-01 0.9349E-02
H2,gas 0.9947E+00 1.0062 0.9488E+01 0.9429E+01
H2S,gas 0.1872E-09 0.9370 0.1663E-08 0.1775E-08
S2,gas 0.1262E-45 1.0000 0.1197E-44 0.1197E-44
CO,gas 0.5394E-32 1.0000 0.5114E-31 0.5114E-31
SO3,gas 0.7606E-79 1.0000 0.7210E-78 0.7210E-78
O2,gas 0.1705E-19 1.0000 0.1617E-18 0.1617E-18
SO2,gas 0.1007E-48 1.0000 0.9542E-48 0.9542E-48
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.57 -29.76 -9.920 0.40603E+05 -28.761
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40379E+04 -1.960
4 H2,gas 9.42 9.40 -0.02 -0.013 0.31137E+02 0.977
5 H2S,gas -6.90 -16.68 -9.78 -4.890 0.13341E+05 -8.779
6 S2,gas -6.24 -52.16 -45.92 -7.065 0.62651E+05 -44.922
7 CO,gas 5.11 -27.18 -32.29 -9.936 0.44055E+05 -31.291
8 SO3,gas 24.88 -54.27 -79.14 -19.786 0.10797E+06 -78.142
9 O2,gas 66.26 -18.79 -85.05 -56.700 0.11603E+06 -84.049
10 SO2,gas 4.15 -44.87 -49.02 -13.072 0.66878E+05 -48.020
11 HCl,gas 7.30 -15.55 -22.85 -11.424 0.31172E+05 -22.848
17 andradite 51.87 51.08 -0.79 -0.041 0.10759E+04
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.16 -2.52 -0.252 0.34390E+04
36 hedenbergite 19.24 15.40 -3.84 -0.384 0.52392E+04
42 fayalite 19.91 16.37 -3.54 -0.505 0.48267E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.07 -2.50 -0.209 0.34160E+04
49 hematite 18.00 15.96 -2.04 -0.247 0.27822E+04
50 iron 24.46 22.07 -2.38 -0.501 0.32482E+04
59 magnesioferrite 36.36 32.40 -3.96 -0.324 0.54073E+04
62 monticellite 32.00 28.14 -3.85 -0.550 0.52555E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.68 -3.09 -0.773 0.42180E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93984E+03
91 walstromite 14.76 11.71 -3.05 -0.610 0.41628E+04
92 wollastonite 13.43 11.71 -1.73 -0.345 0.23538E+04
93 pseudo-wollastonite 14.17 11.71 -2.47 -0.493 0.33647E+04
94 akaganeite 10.87 7.98 -2.89 -0.625 0.39422E+04
101 jennite 29.46 25.51 -3.95 -0.509 0.53874E+04
102 portlandite 22.80 20.69 -2.11 -0.423 0.28841E+04
103 tobermorite 11.34 8.25 -3.09 -0.842 0.42122E+04
106 ferrous-oxide 13.53 12.68 -0.86 -0.214 0.11674E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 27.4990000 g
New total amount of reactant added: 28.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3812E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 28.4990000
Water: Moles liquid = 0.5528E+02 kg liquid = 0.9958E+00
Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999
Stoichiometric ionic strength = .3530574E-02 Osmotic coef. = 0.9576
True ionic strength = .9164553E-02
Chg. balance for total moles = -.3812E-13 Max. difference allowed = 0.1638E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.21186E-11 -11.6740 0.18916E-11 -11.7232 0.89284E+00 -0.0492
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16434E-03 -3.7843 0.14617E-03 -3.8351 0.88944E+00 -0.0509
4 SO4-- 0.19428E-30 -30.7116 0.12922E-30 -30.8887 0.66513E+00 -0.1771
5 HCO3- 0.13684E-24 -24.8638 0.12175E-24 -24.9145 0.88973E+00 -0.0507
6 HS- 0.12172E-04 -4.9146 0.10827E-04 -4.9655 0.88946E+00 -0.0509
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.29084E-02 -2.5364 0.19293E-02 -2.7146 0.66335E+00 -0.1783
9 Mg++ 0.14781E-06 -6.8303 0.97928E-07 -7.0091 0.66251E+00 -0.1788
10 Fe++ 0.26079E-10 -10.5837 0.17282E-10 -10.7624 0.66270E+00 -0.1787
11 Na+ 0.27085E-03 -3.5673 0.24086E-03 -3.6182 0.88927E+00 -0.0510
12 HSiO3- 0.88961E-07 -7.0508 0.79125E-07 -7.1017 0.88944E+00 -0.0509
13 Ca(HSiO3)+ 0.17519E-08 -8.7565 0.15588E-08 -8.8072 0.88976E+00 -0.0507
14 Mg(HSiO3)+ 0.15813E-12 -12.8010 0.14070E-12 -12.8517 0.88976E+00 -0.0507
15 NaHSiO3,aq 0.12881E-08 -8.8901 0.12881E-08 -8.8901 0.10000E+01 0.0000
16 CH4,aq 0.13125E-04 -4.8819 0.13114E-04 -4.8823 0.99918E+00 -0.0004
17 C2H6,aq 0.14504E-19 -19.8385 0.14492E-19 -19.8389 0.99918E+00 -0.0004
26 CaCl+ 0.16136E-06 -6.7922 0.14357E-06 -6.8429 0.88976E+00 -0.0507
27 CaCl2,aq 0.93064E-11 -11.0312 0.93064E-11 -11.0312 0.10000E+01 0.0000
28 CaOH+ 0.16790E-03 -3.7749 0.14939E-03 -3.8257 0.88976E+00 -0.0507
30 HCl,aq 0.54228E-16 -16.2658 0.54228E-16 -16.2658 0.10000E+01 0.0000
35 FeCl+ 0.19589E-14 -14.7080 0.17429E-14 -14.7587 0.88976E+00 -0.0507
38 FeO,aq 0.19066E-07 -7.7197 0.19066E-07 -7.7197 0.10000E+01 0.0000
39 FeOH+ 0.49957E-08 -8.3014 0.44450E-08 -8.3521 0.88976E+00 -0.0507
40 HFeO2- 0.18004E-04 -4.7446 0.16014E-04 -4.7955 0.88944E+00 -0.0509
41 FeO+ 0.72513E-18 -18.1396 0.64519E-18 -18.1903 0.88976E+00 -0.0507
43 FeO2- 0.21496E-10 -10.6676 0.19120E-10 -10.7185 0.88944E+00 -0.0509
44 HFeO2,aq 0.14450E-12 -12.8401 0.14450E-12 -12.8401 0.10000E+01 0.0000
45 H2,aq 0.76507E-02 -2.1163 0.76444E-02 -2.1167 0.99918E+00 -0.0004
48 MgCl+ 0.11763E-10 -10.9295 0.10466E-10 -10.9802 0.88976E+00 -0.0507
49 MgOH+ 0.12066E-06 -6.9184 0.10736E-06 -6.9692 0.88976E+00 -0.0507
50 NaCl,aq 0.58673E-08 -8.2316 0.58673E-08 -8.2316 0.10000E+01 0.0000
51 NaOH,aq 0.79845E-06 -6.0978 0.79845E-06 -6.0978 0.10000E+01 0.0000
53 OH- 0.60614E-02 -2.2174 0.53905E-02 -2.2684 0.88931E+00 -0.0509
56 H2S,aq 0.19832E-09 -9.7026 0.19815E-09 -9.7030 0.99918E+00 -0.0004
Charge balance for all species = -.3829E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2118595E-11 -.8197095E-02 -.8260059E+01 0.0000
2 H2O 0.1000000E+01 0.5552218E+02 0.9999920E+06 0.0000
3 Cl- 0.1643398E-03 0.1645070E-03 0.5830770E+01 7.8880
4 SO4-- 0.1942792E-30 -.1925806E-02 -.1849485E+03 -7.4423
5 HCO3- 0.1368426E-24 0.1312479E-04 0.8006323E+00 -13.1913
6 HS- 0.1217246E-04 0.1937978E-02 0.6407636E+02 6.7577
7 H4SiO4 0.1036670E-08 0.9303800E-07 0.8940089E-02 -8.9844
8 Ca++ 0.2908356E-02 0.3076422E-02 0.1232652E+03 20.7318
9 Mg++ 0.1478135E-06 0.2684881E-06 0.6525807E-02 16.4373
10 Fe++ 0.2607894E-10 0.1802861E-04 0.1006585E+01 12.6840
11 Na+ 0.2708505E-03 0.2716561E-03 0.6243716E+01 8.1049
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7157066E+00 -.8162877E-02 -.7075437E+00 0.0000000E+00
2 H2O 0.5544916E+02 0.5529041E+02 0.1587552E+00 0.0000000E+00
3 Cl- 0.1638203E-03 0.1638203E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.6234355E-03 -.1917766E-02 0.2541202E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3758651E-03 0.1929888E-02 -.2305753E-02 0.0000000E+00
7 H4SiO4 0.2082400E+00 0.9264962E-07 0.2082399E+00 0.0000000E+00
8 Ca++ 0.3063579E-02 0.3063579E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3244306E+00 0.2673673E-06 0.3244303E+00 0.0000000E+00
10 Fe++ 0.3074783E-01 0.1795335E-04 0.3072987E-01 0.0000000E+00
11 Na+ 0.2705221E-03 0.2705221E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6939E-16 Mass of aqueous solution: 0.996081E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 28.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1207E-01 -1.918 0.7041 -0.152 2.205 0.2973
lizardite 0.1041 -0.982 28.85 1.460 90.36 11.08
magnetite 0.1016E-01 -1.993 2.353 0.372 7.370 0.4525
troilite-low 0.2354E-03 -3.628 0.2070E-01 -1.684 0.6482E-01 0.4281E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 31.930393 g Volume = 11.838452 cm3
Porosity: 4.5255% V(tot) - V(min): 0.56115E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 28.4990000 g log = 1.4548
Original solution: 999.9993000 g
Original solution / Rock added: 35.09 (Water/Rock Ratio), log = 1.5452
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 9.8290 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4205E-02 0.7499 0.3099E-01 0.4133E-01
CO2,gas 0.1346E-29 1.1321 0.1497E-28 0.1323E-28
CH4,gas 0.9440E-03 1.1826 0.1097E-01 0.9279E-02
H2,gas 0.9949E+00 1.0065 0.9842E+01 0.9778E+01
H2S,gas 0.1788E-09 0.9348 0.1643E-08 0.1758E-08
S2,gas 0.1104E-45 1.0000 0.1085E-44 0.1085E-44
CO,gas 0.4662E-32 1.0000 0.4582E-31 0.4582E-31
SO3,gas 0.6260E-79 1.0000 0.6153E-78 0.6153E-78
O2,gas 0.1529E-19 1.0000 0.1503E-18 0.1503E-18
SO2,gas 0.8593E-49 1.0000 0.8446E-48 0.8446E-48
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509
2 CO2,gas -6.81 -36.64 -29.82 -9.942 0.40689E+05 -28.825
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40378E+04 -1.960
4 H2,gas 9.42 9.41 -0.01 -0.004 0.94511E+01 0.993
5 H2S,gas -6.90 -16.69 -9.78 -4.892 0.13349E+05 -8.784
6 S2,gas -6.24 -52.20 -45.96 -7.071 0.62709E+05 -44.964
7 CO,gas 5.11 -27.23 -32.34 -9.950 0.44119E+05 -31.339
8 SO3,gas 24.88 -54.33 -79.21 -19.803 0.10807E+06 -78.211
9 O2,gas 66.26 -18.82 -85.08 -56.721 0.11607E+06 -84.081
10 SO2,gas 4.15 -44.92 -49.07 -13.086 0.66950E+05 -48.073
11 HCl,gas 7.30 -15.56 -22.86 -11.430 0.31189E+05 -22.861
17 andradite 51.87 51.20 -0.67 -0.035 0.91435E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.20 -2.48 -0.248 0.33827E+04
36 hedenbergite 19.24 15.45 -3.79 -0.379 0.51757E+04
42 fayalite 19.91 16.38 -3.53 -0.504 0.48122E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.08 -2.49 -0.207 0.33943E+04
49 hematite 18.00 15.96 -2.04 -0.248 0.27894E+04
50 iron 24.46 22.10 -2.36 -0.497 0.32193E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54145E+04
62 monticellite 32.00 28.18 -3.81 -0.544 0.51992E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42108E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94344E+03
91 walstromite 14.76 11.75 -3.01 -0.602 0.41066E+04
92 wollastonite 13.43 11.75 -1.68 -0.337 0.22975E+04
93 pseudo-wollastonite 14.17 11.75 -2.43 -0.485 0.33085E+04
94 akaganeite 10.87 7.98 -2.89 -0.625 0.39458E+04
101 jennite 29.46 25.58 -3.88 -0.500 0.52936E+04
102 portlandite 22.80 20.73 -2.07 -0.415 0.28278E+04
103 tobermorite 11.34 8.29 -3.05 -0.833 0.41653E+04
106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11602E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 28.4990000 g
New total amount of reactant added: 29.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3832E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 29.4990000
Water: Moles liquid = 0.5527E+02 kg liquid = 0.9957E+00
Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999
Stoichiometric ionic strength = .3647324E-02 Osmotic coef. = 0.9570
True ionic strength = .9471059E-02
Chg. balance for total moles = -.3832E-13 Max. difference allowed = 0.1647E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.20543E-11 -11.6873 0.18317E-11 -11.7371 0.89165E+00 -0.0498
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16527E-03 -3.7818 0.14678E-03 -3.8333 0.88815E+00 -0.0515
4 SO4-- 0.17878E-30 -30.7477 0.11825E-30 -30.9272 0.66142E+00 -0.1795
5 HCO3- 0.12289E-24 -24.9105 0.10918E-24 -24.9619 0.88845E+00 -0.0514
6 HS- 0.12441E-04 -4.9051 0.11050E-04 -4.9566 0.88817E+00 -0.0515
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.30057E-02 -2.5221 0.19826E-02 -2.7028 0.65960E+00 -0.1807
9 Mg++ 0.13940E-06 -6.8557 0.91830E-07 -7.0370 0.65874E+00 -0.1813
10 Fe++ 0.24886E-10 -10.6040 0.16398E-10 -10.7852 0.65893E+00 -0.1812
11 Na+ 0.27475E-03 -3.5611 0.24397E-03 -3.6127 0.88798E+00 -0.0516
12 HSiO3- 0.92001E-07 -7.0362 0.81710E-07 -7.0877 0.88815E+00 -0.0515
13 Ca(HSiO3)+ 0.18618E-08 -8.7301 0.16542E-08 -8.7814 0.88847E+00 -0.0514
14 Mg(HSiO3)+ 0.15335E-12 -12.8143 0.13625E-12 -12.8657 0.88847E+00 -0.0514
15 NaHSiO3,aq 0.13473E-08 -8.8705 0.13473E-08 -8.8705 0.10000E+01 0.0000
16 CH4,aq 0.13127E-04 -4.8818 0.13116E-04 -4.8822 0.99915E+00 -0.0004
17 C2H6,aq 0.14004E-19 -19.8537 0.13992E-19 -19.8541 0.99915E+00 -0.0004
26 CaCl+ 0.16676E-06 -6.7779 0.14816E-06 -6.8293 0.88847E+00 -0.0514
27 CaCl2,aq 0.96440E-11 -11.0157 0.96440E-11 -11.0157 0.10000E+01 0.0000
28 CaOH+ 0.17844E-03 -3.7485 0.15854E-03 -3.7999 0.88847E+00 -0.0514
30 HCl,aq 0.52733E-16 -16.2779 0.52733E-16 -16.2779 0.10000E+01 0.0000
35 FeCl+ 0.18692E-14 -14.7284 0.16607E-14 -14.7797 0.88847E+00 -0.0514
38 FeO,aq 0.19292E-07 -7.7146 0.19292E-07 -7.7146 0.10000E+01 0.0000
39 FeOH+ 0.49020E-08 -8.3096 0.43553E-08 -8.3610 0.88847E+00 -0.0514
40 HFeO2- 0.18840E-04 -4.7249 0.16733E-04 -4.7764 0.88815E+00 -0.0515
41 FeO+ 0.69908E-18 -18.1555 0.62111E-18 -18.2068 0.88847E+00 -0.0514
43 FeO2- 0.22100E-10 -10.6556 0.19628E-10 -10.7071 0.88815E+00 -0.0515
44 HFeO2,aq 0.14365E-12 -12.8427 0.14365E-12 -12.8427 0.10000E+01 0.0000
45 H2,aq 0.79260E-02 -2.1009 0.79192E-02 -2.1013 0.99915E+00 -0.0004
48 MgCl+ 0.11093E-10 -10.9549 0.98559E-11 -11.0063 0.88847E+00 -0.0514
49 MgOH+ 0.11701E-06 -6.9318 0.10396E-06 -6.9831 0.88847E+00 -0.0514
50 NaCl,aq 0.59680E-08 -8.2242 0.59680E-08 -8.2242 0.10000E+01 0.0000
51 NaOH,aq 0.83517E-06 -6.0782 0.83517E-06 -6.0782 0.10000E+01 0.0000
53 OH- 0.62686E-02 -2.2028 0.55666E-02 -2.2544 0.88802E+00 -0.0516
56 H2S,aq 0.19600E-09 -9.7077 0.19583E-09 -9.7081 0.99915E+00 -0.0004
Charge balance for all species = -.3869E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2054308E-11 -.8486092E-02 -.8551200E+01 0.0000
2 H2O 0.1000000E+01 0.5552267E+02 0.9999921E+06 0.0000
3 Cl- 0.1652693E-03 0.1654420E-03 0.5863858E+01 7.9038
4 SO4-- 0.1787761E-30 -.1994616E-02 -.1915552E+03 -7.4529
5 HCO3- 0.1228871E-24 0.1312671E-04 0.8007427E+00 -13.2247
6 HS- 0.1244102E-04 0.2007058E-02 0.6635978E+02 6.7805
7 H4SiO4 0.1036658E-08 0.9624649E-07 0.9248314E-02 -8.9844
8 Ca++ 0.3005723E-02 0.3184328E-02 0.1275876E+03 20.7715
9 Mg++ 0.1394027E-06 0.2564283E-06 0.6232629E-02 16.4373
10 Fe++ 0.2488600E-10 0.1886443E-04 0.1053242E+01 12.6891
11 Na+ 0.2747459E-03 0.2755884E-03 0.6334040E+01 8.1245
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7408204E+00 -.8449427E-02 -.7323710E+00 0.0000000E+00
2 H2O 0.5544711E+02 0.5528279E+02 0.1643263E+00 0.0000000E+00
3 Cl- 0.1647272E-03 0.1647272E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.6444163E-03 -.1985998E-02 0.2630415E-02 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3890538E-03 0.1998386E-02 -.2387440E-02 0.0000000E+00
7 H4SiO4 0.2155470E+00 0.9583065E-07 0.2155469E+00 0.0000000E+00
8 Ca++ 0.3170569E-02 0.3170569E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3358145E+00 0.2553204E-06 0.3358143E+00 0.0000000E+00
10 Fe++ 0.3182673E-01 0.1878292E-04 0.3180795E-01 0.0000000E+00
11 Na+ 0.2743977E-03 0.2743977E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.995944E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 29.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1249E-01 -1.903 0.7288 -0.137 2.205 0.3078
lizardite 0.1078 -0.967 29.86 1.475 90.36 11.47
magnetite 0.1052E-01 -1.978 2.436 0.387 7.370 0.4684
troilite-low 0.2430E-03 -3.614 0.2136E-01 -1.670 0.6462E-01 0.4418E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 33.050775 g Volume = 12.253846 cm3
Porosity: 4.2638% V(tot) - V(min): 0.54575E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 29.4990000 g log = 1.4698
Original solution: 999.9993000 g
Original solution / Rock added: 33.90 (Water/Rock Ratio), log = 1.5302
Gas composition at saturation ( 2 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 10.1786 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.4105E-02 0.7417 0.3099E-01 0.4178E-01
CO2,gas 0.1120E-29 1.1402 0.1300E-28 0.1140E-28
CH4,gas 0.9046E-03 1.1919 0.1098E-01 0.9208E-02
H2,gas 0.9950E+00 1.0067 0.1020E+02 0.1013E+02
H2S,gas 0.1711E-09 0.9326 0.1624E-08 0.1741E-08
S2,gas 0.9705E-46 1.0000 0.9878E-45 0.9878E-45
CO,gas 0.4050E-32 1.0000 0.4122E-31 0.4122E-31
SO3,gas 0.5187E-79 1.0000 0.5280E-78 0.5280E-78
O2,gas 0.1375E-19 1.0000 0.1400E-18 0.1400E-18
SO2,gas 0.7376E-49 1.0000 0.7508E-48 0.7508E-48
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
4 H2,gas 9.42 9.43 0.01 0.005 -0.11474E+02
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04
2 CO2,gas -6.81 -36.70 -29.89 -9.962 0.40773E+05
3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40377E+04
5 H2S,gas -6.90 -16.69 -9.79 -4.895 0.13356E+05
6 S2,gas -6.24 -52.24 -46.01 -7.078 0.62764E+05
7 CO,gas 5.11 -27.27 -32.38 -9.965 0.44182E+05
8 SO3,gas 24.88 -54.40 -79.28 -19.819 0.10816E+06
10 SO2,gas 4.15 -44.97 -49.12 -13.100 0.67020E+05
11 HCl,gas 7.30 -15.57 -22.87 -11.437 0.31205E+05
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.85 -85.11 -56.741 0.11612E+06 -84.112
17 andradite 51.87 51.31 -0.56 -0.029 0.75860E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.24 -2.44 -0.244 0.33284E+04
36 hedenbergite 19.24 15.49 -3.75 -0.375 0.51145E+04
42 fayalite 19.91 16.39 -3.52 -0.502 0.47982E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.10 -2.47 -0.206 0.33734E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27964E+04
50 iron 24.46 22.12 -2.34 -0.492 0.31914E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54215E+04
62 monticellite 32.00 28.22 -3.77 -0.539 0.51450E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.770 0.42038E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94690E+03
91 walstromite 14.76 11.79 -2.97 -0.594 0.40523E+04
92 wollastonite 13.43 11.79 -1.64 -0.329 0.22433E+04
93 pseudo-wollastonite 14.17 11.79 -2.39 -0.477 0.32542E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39493E+04
101 jennite 29.46 25.64 -3.81 -0.491 0.52032E+04
102 portlandite 22.80 20.77 -2.03 -0.407 0.27736E+04
103 tobermorite 11.34 8.32 -3.02 -0.824 0.41201E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.211 0.11532E+04
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 9 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 29.4990000
Water: Moles liquid = 0.5527E+02 kg liquid = 0.9957E+00
Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999
Stoichiometric ionic strength = .3699888E-02 Osmotic coef. = 0.9567
True ionic strength = .9471056E-02
Chg. balance for total moles = -.3832E-13 Max. difference allowed = 0.1647E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.20543E-11 -11.6873 0.18317E-11 -11.7371 0.89165E+00 -0.0498
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16527E-03 -3.7818 0.14678E-03 -3.8333 0.88815E+00 -0.0515
4 SO4-- 0.19318E-30 -30.7140 0.12777E-30 -30.8936 0.66142E+00 -0.1795
5 HCO3- 0.13070E-24 -24.8837 0.11612E-24 -24.9351 0.88845E+00 -0.0514
6 HS- 0.12515E-04 -4.9026 0.11116E-04 -4.9541 0.88817E+00 -0.0515
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.30057E-02 -2.5221 0.19826E-02 -2.7028 0.65960E+00 -0.1807
9 Mg++ 0.13940E-06 -6.8557 0.91829E-07 -7.0370 0.65874E+00 -0.1813
10 Fe++ 0.24738E-10 -10.6066 0.16300E-10 -10.7878 0.65893E+00 -0.1812
11 Na+ 0.27475E-03 -3.5611 0.24397E-03 -3.6127 0.88798E+00 -0.0516
12 HSiO3- 0.92001E-07 -7.0362 0.81711E-07 -7.0877 0.88815E+00 -0.0515
13 Ca(HSiO3)+ 0.18618E-08 -8.7301 0.16542E-08 -8.7814 0.88848E+00 -0.0514
14 Mg(HSiO3)+ 0.15335E-12 -12.8143 0.13625E-12 -12.8657 0.88848E+00 -0.0514
15 NaHSiO3,aq 0.13473E-08 -8.8705 0.13473E-08 -8.8705 0.10000E+01 0.0000
16 CH4,aq 0.12998E-04 -4.8861 0.12987E-04 -4.8865 0.99914E+00 -0.0004
17 C2H6,aq 0.13978E-19 -19.8546 0.13966E-19 -19.8549 0.99914E+00 -0.0004
26 CaCl+ 0.16676E-06 -6.7779 0.14816E-06 -6.8293 0.88848E+00 -0.0514
27 CaCl2,aq 0.96440E-11 -11.0157 0.96440E-11 -11.0157 0.10000E+01 0.0000
28 CaOH+ 0.17844E-03 -3.7485 0.15854E-03 -3.7999 0.88848E+00 -0.0514
30 HCl,aq 0.52732E-16 -16.2779 0.52732E-16 -16.2779 0.10000E+01 0.0000
35 FeCl+ 0.18580E-14 -14.7309 0.16508E-14 -14.7823 0.88848E+00 -0.0514
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.48729E-08 -8.3122 0.43294E-08 -8.3636 0.88848E+00 -0.0514
40 HFeO2- 0.18728E-04 -4.7275 0.16634E-04 -4.7790 0.88815E+00 -0.0515
41 FeO+ 0.70116E-18 -18.1542 0.62296E-18 -18.2055 0.88848E+00 -0.0514
43 FeO2- 0.22166E-10 -10.6543 0.19687E-10 -10.7058 0.88815E+00 -0.0515
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77856E-02 -2.1087 0.77789E-02 -2.1091 0.99914E+00 -0.0004
48 MgCl+ 0.11093E-10 -10.9550 0.98558E-11 -11.0063 0.88848E+00 -0.0514
49 MgOH+ 0.11701E-06 -6.9318 0.10396E-06 -6.9831 0.88848E+00 -0.0514
50 NaCl,aq 0.59680E-08 -8.2242 0.59680E-08 -8.2242 0.10000E+01 0.0000
51 NaOH,aq 0.83518E-06 -6.0782 0.83518E-06 -6.0782 0.10000E+01 0.0000
53 OH- 0.62686E-02 -2.2028 0.55666E-02 -2.2544 0.88802E+00 -0.0516
56 H2S,aq 0.19717E-09 -9.7052 0.19700E-09 -9.7055 0.99914E+00 -0.0004
Charge balance for all species = -.3841E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2054292E-11 -.8450709E-02 -.8515549E+01 0.0000
2 H2O 0.1000000E+01 0.5552253E+02 0.9999899E+06 0.0000
3 Cl- 0.1652693E-03 0.1654420E-03 0.5863860E+01 7.9038
4 SO4-- 0.1931799E-30 -.1959403E-02 -.1881735E+03 -7.4193
5 HCO3- 0.1306984E-24 0.1299768E-04 0.7928717E+00 -13.1980
6 HS- 0.1251545E-04 0.1971919E-02 0.6519801E+02 6.7831
7 H4SiO4 0.1036664E-08 0.9624718E-07 0.9248383E-02 -8.9844
8 Ca++ 0.3005721E-02 0.3184328E-02 0.1275876E+03 20.7715
9 Mg++ 0.1394000E-06 0.2564244E-06 0.6232536E-02 16.4373
10 Fe++ 0.2473771E-10 0.1875244E-04 0.1046990E+01 12.6865
11 Na+ 0.2747459E-03 0.2755884E-03 0.6334042E+01 8.1245
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7408204E+00 -.8414197E-02 -.7323713E+00 -.3494795E-04
2 H2O 0.5544711E+02 0.5528265E+02 0.1643265E+00 0.1405042E-03
3 Cl- 0.1647272E-03 0.1647272E-03 0.1881695E-26 0.0000000E+00
4 SO4-- 0.6444163E-03 -.1950938E-02 0.2630430E-02 -.3507642E-04
5 HCO3- 0.1307000E-04 0.1294152E-04 0.0000000E+00 0.1284777E-06
6 HS- -.3890538E-03 0.1963399E-02 -.2387529E-02 0.3507642E-04
7 H4SiO4 0.2155470E+00 0.9583134E-07 0.2155469E+00 0.0000000E+00
8 Ca++ 0.3170569E-02 0.3170569E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3358145E+00 0.2553165E-06 0.3358143E+00 0.0000000E+00
10 Fe++ 0.3182673E-01 0.1867142E-04 0.3180806E-01 0.0000000E+00
11 Na+ 0.2743977E-03 0.2743977E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.995944E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 29.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
brucite 0.1249E-01 -1.903 0.7288 -0.137 2.205 0.3078
lizardite 0.1078 -0.967 29.86 1.475 90.36 11.47
magnetite 0.1052E-01 -1.978 2.436 0.387 7.370 0.4684
troilite-low 0.2429E-03 -3.615 0.2135E-01 -1.671 0.6460E-01 0.4416E-02
H2,gas 0.1398E-03 -3.855 0.2824E-03 -3.549 95.74 0.3488
H2O,gas 0.5839E-06 -6.234 0.1052E-04 -4.978 3.565 0.1005E-02
CO2,gas 0.1708E-33 -33.767 0.7519E-32 -32.124 0.2549E-26 0.4950E-30
CH4,gas 0.1285E-06 -6.891 0.2061E-05 -5.686 0.6987 0.3781E-03
H2S,gas 0.2458E-13 -13.609 0.8377E-12 -12.077 0.2840E-06 0.5679E-10
S2,gas 0.1456E-49 -49.837 0.9334E-48 -48.030 0.3165E-42 0.3609E-46
CO,gas 0.6051E-36 -36.218 0.1695E-34 -34.771 0.5746E-29 0.1500E-32
SO3,gas 0.8016E-83 -83.096 0.6418E-81 -81.193 0.2176E-75 0.1987E-79
SO2,gas 0.1120E-52 -52.951 0.7173E-51 -51.144 0.2432E-45 0.2776E-49
HCl,gas 0.1882E-26 -26.725 0.6861E-25 -25.164 0.2326E-19 0.4665E-23
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
H2,gas 0.9949E+00 0.9949E+01 1.0066 1.001
H2O,gas 0.4156E-02 0.4156E-01 0.7457 -1.509
CO2,gas 0.1216E-29 0.1216E-28 1.1373 -28.859
CH4,gas 0.9144E-03 0.9144E-02 1.1884 -1.964
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.4307E-32 0.4307E-31 1.0000 -31.366
SO3,gas 0.5705E-79 0.5705E-78 1.0000 -78.244
SO2,gas 0.7969E-49 0.7969E-48 1.0000 -48.099
HCl,gas 0.1339E-22 0.1339E-21 1.0000 -21.873
Current weight percent of gas: 0.000029 %
Solid products produced: Mass = 33.050783 g Volume = 12.253848 cm3
Porosity: 4.2638% V(tot) - V(min): 0.54575E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 29.4990000 g log = 1.4698
Original solution: 999.9993000 g
Original solution / Rock added: 33.90 (Water/Rock Ratio), log = 1.5302
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.61392E-08
2 CO2,gas -6.81 -6.81 0.00 0.000 0.28113E-07
3 CH4,gas 3.97 3.97 0.00 0.000 0.27903E-07
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.24235E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
17 andradite 51.87 51.32 -0.55 -0.029 0.75503E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.24 -2.44 -0.244 0.33284E+04
36 hedenbergite 19.24 15.49 -3.75 -0.375 0.51180E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33840E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.22 -3.77 -0.539 0.51450E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03
91 walstromite 14.76 11.79 -2.97 -0.594 0.40523E+04
92 wollastonite 13.43 11.79 -1.64 -0.329 0.22433E+04
93 pseudo-wollastonite 14.17 11.79 -2.39 -0.477 0.32542E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.64 -3.81 -0.491 0.52032E+04
102 portlandite 22.80 20.77 -2.03 -0.407 0.27735E+04
103 tobermorite 11.34 8.32 -3.02 -0.824 0.41201E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 29.4990000 g
New total amount of reactant added: 30.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3830E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 30.4990000
Water: Moles liquid = 0.5526E+02 kg liquid = 0.9955E+00
Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999
Stoichiometric ionic strength = .3919591E-02 Osmotic coef. = 0.9556
True ionic strength = .9777138E-02
Chg. balance for total moles = -.3830E-13 Max. difference allowed = 0.1656E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.19940E-11 -11.7003 0.17757E-11 -11.7506 0.89049E+00 -0.0504
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16620E-03 -3.7794 0.14740E-03 -3.8315 0.88689E+00 -0.0521
4 SO4-- 0.20668E-30 -30.6847 0.13595E-30 -30.8666 0.65781E+00 -0.1819
5 HCO3- 0.13247E-24 -24.8779 0.11753E-24 -24.9299 0.88720E+00 -0.0520
6 HS- 0.12929E-04 -4.8884 0.11467E-04 -4.9406 0.88692E+00 -0.0521
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.31029E-02 -2.5082 0.20353E-02 -2.6914 0.65595E+00 -0.1831
9 Mg++ 0.13173E-06 -6.8803 0.86296E-07 -7.0640 0.65508E+00 -0.1837
10 Fe++ 0.23377E-10 -10.6312 0.15318E-10 -10.8148 0.65527E+00 -0.1836
11 Na+ 0.27864E-03 -3.5550 0.24708E-03 -3.6072 0.88672E+00 -0.0522
12 HSiO3- 0.95039E-07 -7.0221 0.84289E-07 -7.0742 0.88689E+00 -0.0521
13 Ca(HSiO3)+ 0.19744E-08 -8.7046 0.17518E-08 -8.7565 0.88723E+00 -0.0520
14 Mg(HSiO3)+ 0.14887E-12 -12.8272 0.13208E-12 -12.8792 0.88723E+00 -0.0520
15 NaHSiO3,aq 0.14075E-08 -8.8515 0.14075E-08 -8.8515 0.10000E+01 0.0000
16 CH4,aq 0.12755E-04 -4.8943 0.12743E-04 -4.8947 0.99909E+00 -0.0004
17 C2H6,aq 0.13459E-19 -19.8710 0.13447E-19 -19.8714 0.99909E+00 -0.0004
26 CaCl+ 0.17215E-06 -6.7641 0.15274E-06 -6.8160 0.88723E+00 -0.0520
27 CaCl2,aq 0.99840E-11 -11.0007 0.99840E-11 -11.0007 0.10000E+01 0.0000
28 CaOH+ 0.18923E-03 -3.7230 0.16789E-03 -3.7750 0.88723E+00 -0.0520
30 HCl,aq 0.51334E-16 -16.2896 0.51334E-16 -16.2896 0.10000E+01 0.0000
35 FeCl+ 0.17559E-14 -14.7555 0.15579E-14 -14.8075 0.88723E+00 -0.0520
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.47305E-08 -8.3251 0.41970E-08 -8.3771 0.88723E+00 -0.0520
40 HFeO2- 0.19347E-04 -4.7134 0.17159E-04 -4.7655 0.88689E+00 -0.0521
41 FeO+ 0.68066E-18 -18.1671 0.60390E-18 -18.2190 0.88723E+00 -0.0520
43 FeO2- 0.22898E-10 -10.6402 0.20308E-10 -10.6923 0.88689E+00 -0.0521
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77862E-02 -2.1087 0.77791E-02 -2.1091 0.99909E+00 -0.0004
48 MgCl+ 0.10483E-10 -10.9795 0.93009E-11 -11.0315 0.88723E+00 -0.0520
49 MgOH+ 0.11359E-06 -6.9446 0.10078E-06 -6.9966 0.88723E+00 -0.0520
50 NaCl,aq 0.60695E-08 -8.2168 0.60695E-08 -8.2168 0.10000E+01 0.0000
51 NaOH,aq 0.87252E-06 -6.0592 0.87252E-06 -6.0592 0.10000E+01 0.0000
53 OH- 0.64756E-02 -2.1887 0.57423E-02 -2.2409 0.88676E+00 -0.0522
56 H2S,aq 0.19718E-09 -9.7051 0.19700E-09 -9.7055 0.99909E+00 -0.0004
Charge balance for all species = -.3823E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1994039E-11 -.8670516E-02 -.8736971E+01 0.0000
2 H2O 0.1000000E+01 0.5552275E+02 0.9999856E+06 0.0000
3 Cl- 0.1661990E-03 0.1663773E-03 0.5896961E+01 7.9191
4 SO4-- 0.2066776E-30 -.1959292E-02 -.1881613E+03 -7.3653
5 HCO3- 0.1324727E-24 0.1275466E-04 0.7780409E+00 -13.1792
6 HS- 0.1292862E-04 0.1972221E-02 0.6520747E+02 6.8101
7 H4SiO4 0.1036664E-08 0.9945782E-07 0.9556815E-02 -8.9844
8 Ca++ 0.3102859E-02 0.3292265E-02 0.1319113E+03 20.8099
9 Mg++ 0.1317343E-06 0.2453381E-06 0.5963029E-02 16.4373
10 Fe++ 0.2337733E-10 0.1937080E-04 0.1081505E+01 12.6865
11 Na+ 0.2786419E-03 0.2795219E-03 0.6424395E+01 8.1435
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7659343E+00 -.8631787E-02 -.7571991E+00 -.1033629E-03
2 H2O 0.5544506E+02 0.5527475E+02 0.1698980E+00 0.4155514E-03
3 Cl- 0.1656341E-03 0.1656341E-03 0.5417675E-26 0.0000000E+00
4 SO4-- 0.6653971E-03 -.1950541E-02 0.2719673E-02 -.1037352E-03
5 HCO3- 0.1307000E-04 0.1269769E-04 0.0000000E+00 0.3723110E-06
6 HS- -.4022426E-03 0.1963412E-02 -.2469390E-02 0.1037352E-03
7 H4SiO4 0.2228539E+00 0.9901357E-07 0.2228538E+00 0.0000000E+00
8 Ca++ 0.3277560E-02 0.3277560E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3471984E+00 0.2442422E-06 0.3471982E+00 0.0000000E+00
10 Fe++ 0.3290564E-01 0.1928428E-04 0.3288636E-01 0.0000000E+00
11 Na+ 0.2782733E-03 0.2782733E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.995806E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 30.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1728E-05 -5.763 0.3111E-04 -4.507 3.567 0.2972E-02
CO2,gas 0.4951E-33 -33.305 0.2179E-31 -31.662 0.2498E-26 0.1436E-29
CH4,gas 0.3723E-06 -6.429 0.5972E-05 -5.224 0.6846 0.1097E-02
H2,gas 0.4135E-03 -3.384 0.8352E-03 -3.078 95.75 1.032
H2S,gas 0.7270E-13 -13.138 0.2478E-11 -11.606 0.2840E-06 0.1680E-09
S2,gas 0.4305E-49 -49.366 0.2761E-47 -47.559 0.3165E-42 0.1067E-45
CO,gas 0.1756E-35 -35.755 0.4918E-34 -34.308 0.5639E-29 0.4353E-32
SO3,gas 0.2370E-82 -82.625 0.1898E-80 -80.722 0.2176E-75 0.5876E-79
SO2,gas 0.3311E-52 -52.480 0.2121E-50 -50.673 0.2432E-45 0.8209E-49
HCl,gas 0.5418E-26 -26.266 0.1975E-24 -24.704 0.2265E-19 0.1343E-22
brucite 0.1292E-01 -1.889 0.7535 -0.123 2.205 0.3182
lizardite 0.1114 -0.953 30.88 1.490 90.36 11.86
magnetite 0.1088E-01 -1.963 2.518 0.401 7.370 0.4843
troilite-low 0.2503E-03 -3.602 0.2200E-01 -1.658 0.6439E-01 0.4550E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4157E-02 0.4157E-01 0.7455 -1.509
CO2,gas 0.1191E-29 0.1191E-28 1.1389 -28.867
CH4,gas 0.8959E-03 0.8959E-02 1.1902 -1.972
H2,gas 0.9949E+00 0.9949E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.4226E-32 0.4226E-31 1.0000 -31.374
SO3,gas 0.5704E-79 0.5704E-78 1.0000 -78.244
SO2,gas 0.7969E-49 0.7969E-48 1.0000 -48.099
HCl,gas 0.1304E-22 0.1304E-21 1.0000 -21.885
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000085 %
Solid products produced: Mass = 34.171180 g Volume = 12.669244 cm3
Porosity: 4.0180% V(tot) - V(min): 0.53036E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 30.4990000 g log = 1.4843
Original solution: 999.9993000 g
Original solution / Rock added: 32.79 (Water/Rock Ratio), log = 1.5157
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 0.42411E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 -0.18176E-10
3 CH4,gas 3.97 3.97 0.00 0.000 -0.16964E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
17 andradite 51.87 51.43 -0.44 -0.023 0.59791E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.28 -2.40 -0.240 0.32761E+04
36 hedenbergite 19.24 15.53 -3.71 -0.371 0.50656E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33840E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.26 -3.73 -0.533 0.50926E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03
91 walstromite 14.76 11.83 -2.93 -0.586 0.39999E+04
92 wollastonite 13.43 11.83 -1.61 -0.321 0.21909E+04
93 pseudo-wollastonite 14.17 11.83 -2.35 -0.469 0.32018E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.71 -3.75 -0.483 0.51159E+04
102 portlandite 22.80 20.81 -1.99 -0.399 0.27212E+04
103 tobermorite 11.34 8.35 -2.99 -0.815 0.40765E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 30.4990000 g
New total amount of reactant added: 31.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3838E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 31.4990000
Water: Moles liquid = 0.5525E+02 kg liquid = 0.9954E+00
Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999
Stoichiometric ionic strength = .4139350E-02 Osmotic coef. = 0.9545
True ionic strength = .1008281E-01
Chg. balance for total moles = -.3838E-13 Max. difference allowed = 0.1665E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.19375E-11 -11.7128 0.17231E-11 -11.7637 0.88935E+00 -0.0509
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16713E-03 -3.7769 0.14802E-03 -3.8297 0.88566E+00 -0.0527
4 SO4-- 0.22064E-30 -30.6563 0.14437E-30 -30.8405 0.65430E+00 -0.1842
5 HCO3- 0.13418E-24 -24.8723 0.11888E-24 -24.9249 0.88598E+00 -0.0526
6 HS- 0.13341E-04 -4.8748 0.11816E-04 -4.9275 0.88569E+00 -0.0527
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.31998E-02 -2.4949 0.20875E-02 -2.6804 0.65240E+00 -0.1855
9 Mg++ 0.12473E-06 -6.9040 0.81262E-07 -7.0901 0.65151E+00 -0.1861
10 Fe++ 0.22134E-10 -10.6549 0.14425E-10 -10.8409 0.65171E+00 -0.1859
11 Na+ 0.28254E-03 -3.5489 0.25018E-03 -3.6017 0.88549E+00 -0.0528
12 HSiO3- 0.98074E-07 -7.0084 0.86861E-07 -7.0612 0.88566E+00 -0.0527
13 Ca(HSiO3)+ 0.20897E-08 -8.6799 0.18515E-08 -8.7325 0.88600E+00 -0.0526
14 Mg(HSiO3)+ 0.14466E-12 -12.8396 0.12817E-12 -12.8922 0.88600E+00 -0.0526
15 NaHSiO3,aq 0.14687E-08 -8.8331 0.14687E-08 -8.8331 0.10000E+01 0.0000
16 CH4,aq 0.12521E-04 -4.9024 0.12509E-04 -4.9028 0.99904E+00 -0.0004
17 C2H6,aq 0.12970E-19 -19.8871 0.12958E-19 -19.8875 0.99904E+00 -0.0004
26 CaCl+ 0.17756E-06 -6.7507 0.15732E-06 -6.8032 0.88600E+00 -0.0526
27 CaCl2,aq 0.10326E-10 -10.9861 0.10326E-10 -10.9861 0.10000E+01 0.0000
28 CaOH+ 0.20028E-03 -3.6984 0.17745E-03 -3.7509 0.88600E+00 -0.0526
30 HCl,aq 0.50024E-16 -16.3008 0.50024E-16 -16.3008 0.10000E+01 0.0000
35 FeCl+ 0.16627E-14 -14.7792 0.14732E-14 -14.8317 0.88600E+00 -0.0526
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.45968E-08 -8.3375 0.40728E-08 -8.3901 0.88600E+00 -0.0526
40 HFeO2- 0.19965E-04 -4.6997 0.17682E-04 -4.7525 0.88566E+00 -0.0527
41 FeO+ 0.66142E-18 -18.1795 0.58602E-18 -18.2321 0.88600E+00 -0.0526
43 FeO2- 0.23629E-10 -10.6265 0.20928E-10 -10.6793 0.88566E+00 -0.0527
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77867E-02 -2.1086 0.77792E-02 -2.1091 0.99904E+00 -0.0004
48 MgCl+ 0.99269E-11 -11.0032 0.87952E-11 -11.0558 0.88600E+00 -0.0526
49 MgOH+ 0.11038E-06 -6.9571 0.97799E-07 -7.0097 0.88600E+00 -0.0526
50 NaCl,aq 0.61716E-08 -8.2096 0.61716E-08 -8.2096 0.10000E+01 0.0000
51 NaOH,aq 0.91044E-06 -6.0408 0.91044E-06 -6.0408 0.10000E+01 0.0000
53 OH- 0.66824E-02 -2.1751 0.59175E-02 -2.2279 0.88553E+00 -0.0528
56 H2S,aq 0.19719E-09 -9.7051 0.19700E-09 -9.7055 0.99904E+00 -0.0004
Charge balance for all species = -.3874E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1937476E-11 -.8890387E-02 -.8958453E+01 0.0000
2 H2O 0.1000000E+01 0.5552297E+02 0.9999813E+06 0.0000
3 Cl- 0.1671291E-03 0.1673128E-03 0.5930071E+01 7.9340
4 SO4-- 0.2206426E-30 -.1959190E-02 -.1881499E+03 -7.3132
5 HCO3- 0.1341847E-24 0.1252124E-04 0.7637960E+00 -13.1612
6 HS- 0.1334141E-04 0.1972531E-02 0.6521718E+02 6.8362
7 H4SiO4 0.1036664E-08 0.1026693E-06 0.9865323E-02 -8.9844
8 Ca++ 0.3199772E-02 0.3400234E-02 0.1362362E+03 20.8470
9 Mg++ 0.1247300E-06 0.2351227E-06 0.5714693E-02 16.4373
10 Fe++ 0.2213433E-10 0.1998861E-04 0.1115990E+01 12.6865
11 Na+ 0.2825384E-03 0.2834565E-03 0.6514772E+01 8.1619
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7910482E+00 -.8849376E-02 -.7820270E+00 -.1717793E-03
2 H2O 0.5544301E+02 0.5526685E+02 0.1754695E+00 0.6905956E-03
3 Cl- 0.1665410E-03 0.1665410E-03 0.8773712E-26 0.0000000E+00
4 SO4-- 0.6863778E-03 -.1950152E-02 0.2808916E-02 -.1723858E-03
5 HCO3- 0.1307000E-04 0.1246348E-04 0.0000000E+00 0.6065171E-06
6 HS- -.4154313E-03 0.1963432E-02 -.2551249E-02 0.1723858E-03
7 H4SiO4 0.2301608E+00 0.1021957E-06 0.2301607E+00 0.0000000E+00
8 Ca++ 0.3384550E-02 0.3384550E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3585824E+00 0.2340381E-06 0.3585821E+00 0.0000000E+00
10 Fe++ 0.3398455E-01 0.1989640E-04 0.3396466E-01 0.0000000E+00
11 Na+ 0.2821489E-03 0.2821489E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.995668E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 31.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2872E-05 -5.542 0.5172E-04 -4.286 3.568 0.4939E-02
CO2,gas 0.8064E-33 -33.093 0.3549E-31 -31.450 0.2449E-26 0.2343E-29
CH4,gas 0.6065E-06 -6.217 0.9729E-05 -5.012 0.6712 0.1790E-02
H2,gas 0.6871E-03 -3.163 0.1388E-02 -2.858 95.76 1.714
H2S,gas 0.1208E-12 -12.918 0.4117E-11 -11.385 0.2841E-06 0.2791E-09
S2,gas 0.7155E-49 -49.145 0.4587E-47 -47.338 0.3165E-42 0.1774E-45
CO,gas 0.2864E-35 -35.543 0.8023E-34 -34.096 0.5536E-29 0.7101E-32
SO3,gas 0.3939E-82 -82.405 0.3154E-80 -80.501 0.2176E-75 0.9765E-79
SO2,gas 0.5503E-52 -52.259 0.3525E-50 -50.453 0.2432E-45 0.1364E-48
HCl,gas 0.8774E-26 -26.057 0.3199E-24 -24.495 0.2207E-19 0.2175E-22
brucite 0.1334E-01 -1.875 0.7782 -0.109 2.205 0.3286
lizardite 0.1151 -0.939 31.89 1.504 90.36 12.25
magnetite 0.1124E-01 -1.949 2.601 0.415 7.370 0.5002
troilite-low 0.2577E-03 -3.589 0.2265E-01 -1.645 0.6418E-01 0.4685E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4158E-02 0.4158E-01 0.7453 -1.509
CO2,gas 0.1168E-29 0.1168E-28 1.1406 -28.876
CH4,gas 0.8783E-03 0.8783E-02 1.1919 -1.980
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.4148E-32 0.4148E-31 1.0000 -31.382
SO3,gas 0.5704E-79 0.5704E-78 1.0000 -78.244
SO2,gas 0.7968E-49 0.7968E-48 1.0000 -48.099
HCl,gas 0.1270E-22 0.1270E-21 1.0000 -21.896
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000141 %
Solid products produced: Mass = 35.291577 g Volume = 13.084641 cm3
Porosity: 3.7866% V(tot) - V(min): 0.51496E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 31.4990000 g log = 1.4983
Original solution: 999.9993000 g
Original solution / Rock added: 31.75 (Water/Rock Ratio), log = 1.5017
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 0.00000E+00
2 CO2,gas -6.81 -6.81 0.00 0.000 -0.84821E-11
3 CH4,gas 3.97 3.97 0.00 0.000 -0.60586E-12
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
17 andradite 51.87 51.54 -0.33 -0.017 0.44607E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.32 -2.36 -0.236 0.32254E+04
36 hedenbergite 19.24 15.56 -3.68 -0.368 0.50150E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33840E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.30 -3.70 -0.528 0.50420E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03
91 walstromite 14.76 11.86 -2.89 -0.579 0.39493E+04
92 wollastonite 13.43 11.86 -1.57 -0.314 0.21403E+04
93 pseudo-wollastonite 14.17 11.86 -2.31 -0.462 0.31512E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.77 -3.69 -0.475 0.50315E+04
102 portlandite 22.80 20.85 -1.96 -0.391 0.26706E+04
103 tobermorite 11.34 8.38 -2.96 -0.807 0.40343E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 31.4990000 g
New total amount of reactant added: 32.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3835E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 32.4990000
Water: Moles liquid = 0.5524E+02 kg liquid = 0.9952E+00
Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999
Stoichiometric ionic strength = .4359164E-02 Osmotic coef. = 0.9535
True ionic strength = .1038807E-01
Chg. balance for total moles = -.3835E-13 Max. difference allowed = 0.1674E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.18843E-11 -11.7249 0.16737E-11 -11.7763 0.88825E+00 -0.0515
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16806E-03 -3.7745 0.14864E-03 -3.8279 0.88446E+00 -0.0533
4 SO4-- 0.23508E-30 -30.6288 0.15300E-30 -30.8153 0.65087E+00 -0.1865
5 HCO3- 0.13584E-24 -24.8670 0.12019E-24 -24.9201 0.88478E+00 -0.0532
6 HS- 0.13754E-04 -4.8616 0.12165E-04 -4.9149 0.88449E+00 -0.0533
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.32965E-02 -2.4820 0.21392E-02 -2.6697 0.64894E+00 -0.1878
9 Mg++ 0.11831E-06 -6.9270 0.76669E-07 -7.1154 0.64803E+00 -0.1884
10 Fe++ 0.20995E-10 -10.6779 0.13610E-10 -10.8661 0.64823E+00 -0.1883
11 Na+ 0.28644E-03 -3.5430 0.25329E-03 -3.5964 0.88428E+00 -0.0534
12 HSiO3- 0.10111E-06 -6.9952 0.89425E-07 -7.0485 0.88446E+00 -0.0533
13 Ca(HSiO3)+ 0.22077E-08 -8.6561 0.19534E-08 -8.7092 0.88481E+00 -0.0532
14 Mg(HSiO3)+ 0.14070E-12 -12.8517 0.12449E-12 -12.9048 0.88481E+00 -0.0532
15 NaHSiO3,aq 0.15308E-08 -8.8151 0.15308E-08 -8.8151 0.10000E+01 0.0000
16 CH4,aq 0.12297E-04 -4.9102 0.12284E-04 -4.9106 0.99899E+00 -0.0004
17 C2H6,aq 0.12509E-19 -19.9028 0.12496E-19 -19.9032 0.99899E+00 -0.0004
26 CaCl+ 0.18296E-06 -6.7376 0.16189E-06 -6.7908 0.88481E+00 -0.0532
27 CaCl2,aq 0.10671E-10 -10.9718 0.10671E-10 -10.9718 0.10000E+01 0.0000
28 CaOH+ 0.21158E-03 -3.6745 0.18721E-03 -3.7277 0.88481E+00 -0.0532
30 HCl,aq 0.48794E-16 -16.3116 0.48794E-16 -16.3116 0.10000E+01 0.0000
35 FeCl+ 0.15775E-14 -14.8020 0.13958E-14 -14.8552 0.88481E+00 -0.0532
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.44711E-08 -8.3496 0.39560E-08 -8.4027 0.88481E+00 -0.0532
40 HFeO2- 0.20582E-04 -4.6865 0.18204E-04 -4.7398 0.88446E+00 -0.0533
41 FeO+ 0.64332E-18 -18.1916 0.56922E-18 -18.2447 0.88481E+00 -0.0532
43 FeO2- 0.24360E-10 -10.6133 0.21545E-10 -10.6666 0.88446E+00 -0.0533
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77872E-02 -2.1086 0.77793E-02 -2.1091 0.99899E+00 -0.0004
48 MgCl+ 0.94178E-11 -11.0260 0.83330E-11 -11.0792 0.88481E+00 -0.0532
49 MgOH+ 0.10736E-06 -6.9691 0.94995E-07 -7.0223 0.88481E+00 -0.0532
50 NaCl,aq 0.62745E-08 -8.2024 0.62745E-08 -8.2024 0.10000E+01 0.0000
51 NaOH,aq 0.94895E-06 -6.0228 0.94895E-06 -6.0228 0.10000E+01 0.0000
53 OH- 0.68890E-02 -2.1618 0.60921E-02 -2.2152 0.88433E+00 -0.0534
56 H2S,aq 0.19720E-09 -9.7051 0.19700E-09 -9.7055 0.99899E+00 -0.0004
Charge balance for all species = -.3862E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1884269E-11 -.9110321E-02 -.9179996E+01 0.0000
2 H2O 0.1000000E+01 0.5552319E+02 0.9999770E+06 0.0000
3 Cl- 0.1680594E-03 0.1682487E-03 0.5963191E+01 7.9485
4 SO4-- 0.2350756E-30 -.1959095E-02 -.1881392E+03 -7.2627
5 HCO3- 0.1358378E-24 0.1229684E-04 0.7501012E+00 -13.1438
6 HS- 0.1375383E-04 0.1972849E-02 0.6522714E+02 6.8614
7 H4SiO4 0.1036664E-08 0.1058817E-06 0.1017391E-01 -8.9844
8 Ca++ 0.3296466E-02 0.3508235E-02 0.1405623E+03 20.8829
9 Mg++ 0.1183112E-06 0.2256834E-06 0.5485224E-02 16.4373
10 Fe++ 0.2099524E-10 0.2060588E-04 0.1150443E+01 12.6865
11 Na+ 0.2864355E-03 0.2873922E-03 0.6605175E+01 8.1799
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8161620E+00 -.9066965E-02 -.8068548E+00 -.2401971E-03
2 H2O 0.5544096E+02 0.5525895E+02 0.1810410E+00 0.9656369E-03
3 Cl- 0.1674479E-03 0.1674479E-03 0.1196630E-25 0.0000000E+00
4 SO4-- 0.7073586E-03 -.1949771E-02 0.2898159E-02 -.2410288E-03
5 HCO3- 0.1307000E-04 0.1223832E-04 0.0000000E+00 0.8316831E-06
6 HS- -.4286200E-03 0.1963460E-02 -.2633109E-02 0.2410288E-03
7 H4SiO4 0.2374677E+00 0.1053778E-06 0.2374676E+00 0.0000000E+00
8 Ca++ 0.3491540E-02 0.3491540E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3699663E+00 0.2246094E-06 0.3699661E+00 0.0000000E+00
10 Fe++ 0.3506346E-01 0.2050781E-04 0.3504295E-01 0.0000000E+00
11 Na+ 0.2860245E-03 0.2860245E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.995530E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 32.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4017E-05 -5.396 0.7234E-04 -4.141 3.570 0.6904E-02
CO2,gas 0.1106E-32 -32.956 0.4866E-31 -31.313 0.2401E-26 0.3218E-29
CH4,gas 0.8317E-06 -6.080 0.1334E-04 -4.875 0.6583 0.2458E-02
H2,gas 0.9608E-03 -3.017 0.1941E-02 -2.712 95.77 2.397
H2S,gas 0.1689E-12 -12.772 0.5757E-11 -11.240 0.2841E-06 0.3903E-09
S2,gas 0.1000E-48 -49.000 0.6414E-47 -47.193 0.3165E-42 0.2480E-45
CO,gas 0.3933E-35 -35.405 0.1102E-33 -33.958 0.5436E-29 0.9750E-32
SO3,gas 0.5508E-82 -82.259 0.4410E-80 -80.356 0.2176E-75 0.1365E-78
SO2,gas 0.7694E-52 -52.114 0.4929E-50 -50.307 0.2432E-45 0.1907E-48
HCl,gas 0.1197E-25 -25.922 0.4363E-24 -24.360 0.2153E-19 0.2966E-22
brucite 0.1376E-01 -1.861 0.8029 -0.095 2.205 0.3391
lizardite 0.1187 -0.925 32.90 1.517 90.36 12.64
magnetite 0.1159E-01 -1.936 2.684 0.429 7.370 0.5161
troilite-low 0.2651E-03 -3.577 0.2330E-01 -1.633 0.6399E-01 0.4819E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4160E-02 0.4160E-01 0.7450 -1.509
CO2,gas 0.1145E-29 0.1145E-28 1.1422 -28.883
CH4,gas 0.8613E-03 0.8613E-02 1.1935 -1.988
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.4073E-32 0.4073E-31 1.0000 -31.390
SO3,gas 0.5704E-79 0.5704E-78 1.0000 -78.244
SO2,gas 0.7968E-49 0.7968E-48 1.0000 -48.099
HCl,gas 0.1239E-22 0.1239E-21 1.0000 -21.907
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000196 %
Solid products produced: Mass = 36.411974 g Volume = 13.500038 cm3
Porosity: 3.5684% V(tot) - V(min): 0.49956E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 32.4990000 g log = 1.5119
Original solution: 999.9993000 g
Original solution / Rock added: 30.77 (Water/Rock Ratio), log = 1.4881
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.42411E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.29081E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
17 andradite 51.87 51.65 -0.22 -0.011 0.29919E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.35 -2.33 -0.233 0.31765E+04
36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49661E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.34 -3.66 -0.523 0.49930E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03
91 walstromite 14.76 11.90 -2.86 -0.572 0.39004E+04
92 wollastonite 13.43 11.90 -1.53 -0.307 0.20913E+04
93 pseudo-wollastonite 14.17 11.90 -2.27 -0.455 0.31023E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.83 -3.63 -0.467 0.49499E+04
102 portlandite 22.80 20.88 -1.92 -0.384 0.26216E+04
103 tobermorite 11.34 8.41 -2.93 -0.799 0.39935E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 32.4990000 g
New total amount of reactant added: 33.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3843E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 33.4990000
Water: Moles liquid = 0.5524E+02 kg liquid = 0.9951E+00
Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999
Stoichiometric ionic strength = .4579035E-02 Osmotic coef. = 0.9524
True ionic strength = .1069293E-01
Chg. balance for total moles = -.3843E-13 Max. difference allowed = 0.1684E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.18341E-11 -11.7366 0.16272E-11 -11.7886 0.88716E+00 -0.0520
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16899E-03 -3.7721 0.14927E-03 -3.8260 0.88329E+00 -0.0539
4 SO4-- 0.24998E-30 -30.6021 0.16187E-30 -30.7908 0.64753E+00 -0.1887
5 HCO3- 0.13744E-24 -24.8619 0.12144E-24 -24.9156 0.88361E+00 -0.0537
6 HS- 0.14166E-04 -4.8488 0.12513E-04 -4.9026 0.88331E+00 -0.0539
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.33929E-02 -2.4694 0.21904E-02 -2.6595 0.64556E+00 -0.1901
9 Mg++ 0.11241E-06 -6.9492 0.72466E-07 -7.1399 0.64464E+00 -0.1907
10 Fe++ 0.19948E-10 -10.7001 0.12864E-10 -10.8906 0.64484E+00 -0.1905
11 Na+ 0.29033E-03 -3.5371 0.25639E-03 -3.5911 0.88310E+00 -0.0540
12 HSiO3- 0.10414E-06 -6.9824 0.91982E-07 -7.0363 0.88329E+00 -0.0539
13 Ca(HSiO3)+ 0.23282E-08 -8.6330 0.20573E-08 -8.6867 0.88364E+00 -0.0537
14 Mg(HSiO3)+ 0.13697E-12 -12.8634 0.12103E-12 -12.9171 0.88364E+00 -0.0537
15 NaHSiO3,aq 0.15939E-08 -8.7975 0.15939E-08 -8.7975 0.10000E+01 0.0000
16 CH4,aq 0.12081E-04 -4.9179 0.12068E-04 -4.9184 0.99894E+00 -0.0005
17 C2H6,aq 0.12072E-19 -19.9182 0.12059E-19 -19.9187 0.99894E+00 -0.0005
26 CaCl+ 0.18837E-06 -6.7250 0.16645E-06 -6.7787 0.88364E+00 -0.0537
27 CaCl2,aq 0.11018E-10 -10.9579 0.11018E-10 -10.9579 0.10000E+01 0.0000
28 CaOH+ 0.22313E-03 -3.6514 0.19717E-03 -3.7052 0.88364E+00 -0.0537
30 HCl,aq 0.47636E-16 -16.3221 0.47636E-16 -16.3221 0.10000E+01 0.0000
35 FeCl+ 0.14992E-14 -14.8241 0.13248E-14 -14.8779 0.88364E+00 -0.0537
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.43525E-08 -8.3613 0.38461E-08 -8.4150 0.88364E+00 -0.0537
40 HFeO2- 0.21199E-04 -4.6737 0.18725E-04 -4.7276 0.88329E+00 -0.0539
41 FeO+ 0.62627E-18 -18.2032 0.55339E-18 -18.2570 0.88364E+00 -0.0537
43 FeO2- 0.25090E-10 -10.6005 0.22161E-10 -10.6544 0.88329E+00 -0.0539
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77877E-02 -2.1086 0.77794E-02 -2.1091 0.99894E+00 -0.0005
48 MgCl+ 0.89507E-11 -11.0481 0.79092E-11 -11.1019 0.88364E+00 -0.0537
49 MgOH+ 0.10452E-06 -6.9808 0.92354E-07 -7.0345 0.88364E+00 -0.0537
50 NaCl,aq 0.63780E-08 -8.1953 0.63780E-08 -8.1953 0.10000E+01 0.0000
51 NaOH,aq 0.98804E-06 -6.0052 0.98804E-06 -6.0052 0.10000E+01 0.0000
53 OH- 0.70954E-02 -2.1490 0.62664E-02 -2.2030 0.88315E+00 -0.0540
56 H2S,aq 0.19721E-09 -9.7051 0.19700E-09 -9.7055 0.99894E+00 -0.0005
Charge balance for all species = -.3876E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1834122E-11 -.9330320E-02 -.9401599E+01 0.0000
2 H2O 0.1000000E+01 0.5552341E+02 0.9999728E+06 0.0000
3 Cl- 0.1689900E-03 0.1691847E-03 0.5996319E+01 7.9625
4 SO4-- 0.2499773E-30 -.1959007E-02 -.1881292E+03 -7.2137
5 HCO3- 0.1374352E-24 0.1208091E-04 0.7369237E+00 -13.1271
6 HS- 0.1416588E-04 0.1973173E-02 0.6523732E+02 6.8859
7 H4SiO4 0.1036664E-08 0.1090949E-06 0.1048257E-01 -8.9844
8 Ca++ 0.3392943E-02 0.3616268E-02 0.1448896E+03 20.9176
9 Mg++ 0.1124128E-06 0.2169382E-06 0.5272630E-02 16.4373
10 Fe++ 0.1994849E-10 0.2122261E-04 0.1184866E+01 12.6865
11 Na+ 0.2903332E-03 0.2913292E-03 0.6695603E+01 8.1975
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8412759E+00 -.9284552E-02 -.8316827E+00 -.3086163E-03
2 H2O 0.5543891E+02 0.5525106E+02 0.1866125E+00 0.1240676E-02
3 Cl- 0.1683549E-03 0.1683549E-03 0.1500997E-25 0.0000000E+00
4 SO4-- 0.7283394E-03 -.1949398E-02 0.2987402E-02 -.3096646E-03
5 HCO3- 0.1307000E-04 0.1202165E-04 0.0000000E+00 0.1048348E-05
6 HS- -.4418087E-03 0.1963494E-02 -.2714967E-02 0.3096646E-03
7 H4SiO4 0.2447747E+00 0.1085598E-06 0.2447745E+00 0.0000000E+00
8 Ca++ 0.3598530E-02 0.3598530E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3813502E+00 0.2158741E-06 0.3813500E+00 0.0000000E+00
10 Fe++ 0.3614237E-01 0.2111851E-04 0.3612125E-01 0.0000000E+00
11 Na+ 0.2899001E-03 0.2899001E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.995391E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 33.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5162E-05 -5.287 0.9297E-04 -4.032 3.571 0.8869E-02
CO2,gas 0.1394E-32 -32.856 0.6133E-31 -31.212 0.2356E-26 0.4062E-29
CH4,gas 0.1048E-05 -5.979 0.1682E-04 -4.774 0.6459 0.3102E-02
H2,gas 0.1234E-02 -2.909 0.2494E-02 -2.603 95.78 3.080
H2S,gas 0.2170E-12 -12.663 0.7397E-11 -11.131 0.2841E-06 0.5015E-09
S2,gas 0.1285E-48 -48.891 0.8241E-47 -47.084 0.3165E-42 0.3186E-45
CO,gas 0.4964E-35 -35.304 0.1390E-33 -33.857 0.5341E-29 0.1231E-31
SO3,gas 0.7076E-82 -82.150 0.5665E-80 -80.247 0.2176E-75 0.1754E-78
SO2,gas 0.9885E-52 -52.005 0.6332E-50 -50.198 0.2432E-45 0.2450E-48
HCl,gas 0.1501E-25 -25.824 0.5473E-24 -24.262 0.2102E-19 0.3721E-22
brucite 0.1419E-01 -1.848 0.8276 -0.082 2.205 0.3495
lizardite 0.1224 -0.912 33.91 1.530 90.36 13.03
magnetite 0.1195E-01 -1.923 2.766 0.442 7.371 0.5320
troilite-low 0.2724E-03 -3.565 0.2395E-01 -1.621 0.6381E-01 0.4953E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4161E-02 0.4161E-01 0.7448 -1.509
CO2,gas 0.1123E-29 0.1123E-28 1.1437 -28.891
CH4,gas 0.8450E-03 0.8450E-02 1.1951 -1.996
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.4001E-32 0.4001E-31 1.0000 -31.398
SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244
SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099
HCl,gas 0.1210E-22 0.1210E-21 1.0000 -21.917
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000252 %
Solid products produced: Mass = 37.532371 g Volume = 13.915434 cm3
Porosity: 3.3624% V(tot) - V(min): 0.48417E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 33.4990000 g log = 1.5250
Original solution: 999.9993000 g
Original solution / Rock added: 29.85 (Water/Rock Ratio), log = 1.4750
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.12117E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.60586E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
17 andradite 51.87 51.75 -0.12 -0.006 0.15696E+03
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.39 -2.29 -0.229 0.31291E+04
36 hedenbergite 19.24 15.64 -3.61 -0.361 0.49186E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.37 -3.63 -0.518 0.49456E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.93 -2.82 -0.565 0.38530E+04
92 wollastonite 13.43 11.93 -1.50 -0.300 0.20439E+04
93 pseudo-wollastonite 14.17 11.93 -2.24 -0.448 0.30549E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.89 -3.57 -0.460 0.48708E+04
102 portlandite 22.80 20.92 -1.89 -0.377 0.25742E+04
103 tobermorite 11.34 8.44 -2.90 -0.791 0.39541E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 33.4990000 g
New total amount of reactant added: 34.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3852E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 34.4990000
Water: Moles liquid = 0.5523E+02 kg liquid = 0.9949E+00
Moles total = 0.5544E+02 kg total = 0.9987E+00 Activity = 0.9999
Stoichiometric ionic strength = .4798961E-02 Osmotic coef. = 0.9514
True ionic strength = .1099741E-01
Chg. balance for total moles = -.3852E-13 Max. difference allowed = 0.1693E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17868E-11 -11.7479 0.15833E-11 -11.8004 0.88611E+00 -0.0525
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.16992E-03 -3.7698 0.14989E-03 -3.8242 0.88213E+00 -0.0545
4 SO4-- 0.26535E-30 -30.5762 0.17096E-30 -30.7671 0.64428E+00 -0.1909
5 HCO3- 0.13898E-24 -24.8570 0.12264E-24 -24.9114 0.88246E+00 -0.0543
6 HS- 0.14578E-04 -4.8363 0.12860E-04 -4.8908 0.88216E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34892E-02 -2.4573 0.22410E-02 -2.6496 0.64227E+00 -0.1923
9 Mg++ 0.10698E-06 -6.9707 0.68609E-07 -7.1636 0.64133E+00 -0.1929
10 Fe++ 0.18984E-10 -10.7216 0.12179E-10 -10.9144 0.64154E+00 -0.1928
11 Na+ 0.29423E-03 -3.5313 0.25949E-03 -3.5859 0.88194E+00 -0.0546
12 HSiO3- 0.10716E-06 -6.9700 0.94532E-07 -7.0244 0.88213E+00 -0.0545
13 Ca(HSiO3)+ 0.24512E-08 -8.6106 0.21632E-08 -8.6649 0.88249E+00 -0.0543
14 Mg(HSiO3)+ 0.13345E-12 -12.8747 0.11777E-12 -12.9290 0.88249E+00 -0.0543
15 NaHSiO3,aq 0.16579E-08 -8.7804 0.16579E-08 -8.7804 0.10000E+01 0.0000
16 CH4,aq 0.11873E-04 -4.9254 0.11860E-04 -4.9259 0.99889E+00 -0.0005
17 C2H6,aq 0.11660E-19 -19.9333 0.11647E-19 -19.9338 0.99889E+00 -0.0005
26 CaCl+ 0.19379E-06 -6.7127 0.17102E-06 -6.7670 0.88249E+00 -0.0543
27 CaCl2,aq 0.11368E-10 -10.9443 0.11368E-10 -10.9443 0.10000E+01 0.0000
28 CaOH+ 0.23493E-03 -3.6291 0.20732E-03 -3.6834 0.88249E+00 -0.0543
30 HCl,aq 0.46546E-16 -16.3321 0.46546E-16 -16.3321 0.10000E+01 0.0000
35 FeCl+ 0.14273E-14 -14.8455 0.12595E-14 -14.8998 0.88249E+00 -0.0543
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42407E-08 -8.3726 0.37423E-08 -8.4269 0.88249E+00 -0.0543
40 HFeO2- 0.21815E-04 -4.6612 0.19244E-04 -4.7157 0.88213E+00 -0.0545
41 FeO+ 0.61016E-18 -18.2146 0.53846E-18 -18.2688 0.88249E+00 -0.0543
43 FeO2- 0.25819E-10 -10.5881 0.22776E-10 -10.6425 0.88213E+00 -0.0545
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77882E-02 -2.1086 0.77796E-02 -2.1090 0.99889E+00 -0.0005
48 MgCl+ 0.85209E-11 -11.0695 0.75196E-11 -11.1238 0.88249E+00 -0.0543
49 MgOH+ 0.10183E-06 -6.9921 0.89863E-07 -7.0464 0.88249E+00 -0.0543
50 NaCl,aq 0.64823E-08 -8.1883 0.64823E-08 -8.1883 0.10000E+01 0.0000
51 NaOH,aq 0.10277E-05 -5.9881 0.10277E-05 -5.9881 0.10000E+01 0.0000
53 OH- 0.73017E-02 -2.1366 0.64401E-02 -2.1911 0.88200E+00 -0.0545
56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99889E+00 -0.0005
Charge balance for all species = -.3902E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1786777E-11 -.9550382E-02 -.9623263E+01 0.0000
2 H2O 0.1000000E+01 0.5552363E+02 0.9999685E+06 0.0000
3 Cl- 0.1699208E-03 0.1701211E-03 0.6029457E+01 7.9762
4 SO4-- 0.2653486E-30 -.1958926E-02 -.1881199E+03 -7.1662
5 HCO3- 0.1389796E-24 0.1187297E-04 0.7242334E+00 -13.1109
6 HS- 0.1457758E-04 0.1973504E-02 0.6524772E+02 6.9097
7 H4SiO4 0.1036664E-08 0.1123090E-06 0.1079132E-01 -8.9844
8 Ca++ 0.3489208E-02 0.3724333E-02 0.1492181E+03 20.9513
9 Mg++ 0.1069785E-06 0.2088161E-06 0.5075182E-02 16.4373
10 Fe++ 0.1898409E-10 0.2183882E-04 0.1219259E+01 12.6865
11 Na+ 0.2942314E-03 0.2952673E-03 0.6786056E+01 8.2146
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8663897E+00 -.9502139E-02 -.8565105E+00 -.3770366E-03
2 H2O 0.5543686E+02 0.5524316E+02 0.1921840E+00 0.1515712E-02
3 Cl- 0.1692618E-03 0.1692618E-03 0.1791759E-25 0.0000000E+00
4 SO4-- 0.7493202E-03 -.1949031E-02 0.3076644E-02 -.3782936E-03
5 HCO3- 0.1307000E-04 0.1181299E-04 0.0000000E+00 0.1257007E-05
6 HS- -.4549974E-03 0.1963535E-02 -.2796826E-02 0.3782936E-03
7 H4SiO4 0.2520816E+00 0.1117417E-06 0.2520815E+00 0.0000000E+00
8 Ca++ 0.3705520E-02 0.3705520E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3927342E+00 0.2077613E-06 0.3927339E+00 0.0000000E+00
10 Fe++ 0.3722128E-01 0.2172851E-04 0.3719955E-01 0.0000000E+00
11 Na+ 0.2937758E-03 0.2937758E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.4163E-16 Mass of aqueous solution: 0.995253E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 34.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6308E-05 -5.200 0.1136E-03 -3.945 3.572 0.1083E-01
CO2,gas 0.1671E-32 -32.777 0.7354E-31 -31.133 0.2312E-26 0.4877E-29
CH4,gas 0.1257E-05 -5.901 0.2016E-04 -4.695 0.6340 0.3724E-02
H2,gas 0.1508E-02 -2.822 0.3046E-02 -2.516 95.79 3.763
H2S,gas 0.2652E-12 -12.576 0.9037E-11 -11.044 0.2842E-06 0.6126E-09
S2,gas 0.1570E-48 -48.804 0.1007E-46 -46.997 0.3166E-42 0.3892E-45
CO,gas 0.5960E-35 -35.225 0.1669E-33 -33.777 0.5249E-29 0.1477E-31
SO3,gas 0.8644E-82 -82.063 0.6921E-80 -80.160 0.2176E-75 0.2143E-78
SO2,gas 0.1208E-51 -51.918 0.7736E-50 -50.112 0.2432E-45 0.2993E-48
HCl,gas 0.1792E-25 -25.747 0.6533E-24 -24.185 0.2054E-19 0.4442E-22
brucite 0.1461E-01 -1.835 0.8523 -0.069 2.205 0.3599
lizardite 0.1260 -0.899 34.93 1.543 90.36 13.42
magnetite 0.1231E-01 -1.910 2.849 0.455 7.371 0.5479
troilite-low 0.2798E-03 -3.553 0.2460E-01 -1.609 0.6364E-01 0.5087E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4162E-02 0.4162E-01 0.7446 -1.509
CO2,gas 0.1102E-29 0.1102E-28 1.1452 -28.899
CH4,gas 0.8293E-03 0.8293E-02 1.1967 -2.003
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3932E-32 0.3932E-31 1.0000 -31.405
SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244
SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099
HCl,gas 0.1182E-22 0.1182E-21 1.0000 -21.927
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000308 %
Solid products produced: Mass = 38.652769 g Volume = 14.330831 cm3
Porosity: 3.1674% V(tot) - V(min): 0.46877E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 34.4990000 g log = 1.5378
Original solution: 999.9993000 g
Original solution / Rock added: 28.99 (Water/Rock Ratio), log = 1.4622
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
17 andradite 51.87 51.85 -0.01 -0.001 0.19102E+02
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30831E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48727E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.40 -3.59 -0.513 0.48997E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.558 0.38070E+04
92 wollastonite 13.43 11.97 -1.46 -0.293 0.19980E+04
93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30089E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.94 -3.51 -0.453 0.47942E+04
102 portlandite 22.80 20.95 -1.85 -0.371 0.25282E+04
103 tobermorite 11.34 8.47 -2.87 -0.783 0.39158E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 34.4990000 g
New total amount of reactant added: 35.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3871E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 11 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 35.4990000
Water: Moles liquid = 0.5522E+02 kg liquid = 0.9948E+00
Moles total = 0.5543E+02 kg total = 0.9987E+00 Activity = 0.9999
Stoichiometric ionic strength = .5018944E-02 Osmotic coef. = 0.9505
True ionic strength = .1130149E-01
Chg. balance for total moles = -.3871E-13 Max. difference allowed = 0.1702E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17420E-11 -11.7590 0.15418E-11 -11.8120 0.88507E+00 -0.0530
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17085E-03 -3.7674 0.15052E-03 -3.8224 0.88100E+00 -0.0550
4 SO4-- 0.28119E-30 -30.5510 0.18027E-30 -30.7441 0.64110E+00 -0.1931
5 HCO3- 0.14047E-24 -24.8524 0.12381E-24 -24.9073 0.88134E+00 -0.0549
6 HS- 0.14989E-04 -4.8242 0.13206E-04 -4.8792 0.88103E+00 -0.0550
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.35853E-02 -2.4455 0.22912E-02 -2.6399 0.63905E+00 -0.1945
9 Mg++ 0.10196E-06 -6.9916 0.65060E-07 -7.1867 0.63810E+00 -0.1951
10 Fe++ 0.18093E-10 -10.7425 0.11549E-10 -10.9374 0.63831E+00 -0.1950
11 Na+ 0.29813E-03 -3.5256 0.26259E-03 -3.5807 0.88080E+00 -0.0551
12 HSiO3- 0.11019E-06 -6.9579 0.97076E-07 -7.0129 0.88100E+00 -0.0550
13 Ca(HSiO3)+ 0.25768E-08 -8.5889 0.22711E-08 -8.6438 0.88136E+00 -0.0548
14 Mg(HSiO3)+ 0.13012E-12 -12.8857 0.11468E-12 -12.9405 0.88136E+00 -0.0548
15 NaHSiO3,aq 0.17229E-08 -8.7638 0.17229E-08 -8.7638 0.10000E+01 0.0000
16 CH4,aq 0.11673E-04 -4.9328 0.11659E-04 -4.9333 0.99884E+00 -0.0005
17 C2H6,aq 0.11268E-19 -19.9481 0.11255E-19 -19.9486 0.99884E+00 -0.0005
26 CaCl+ 0.19921E-06 -6.7007 0.17558E-06 -6.7555 0.88136E+00 -0.0548
27 CaCl2,aq 0.11720E-10 -10.9311 0.11720E-10 -10.9311 0.10000E+01 0.0000
28 CaOH+ 0.24696E-03 -3.6074 0.21767E-03 -3.6622 0.88136E+00 -0.0548
30 HCl,aq 0.45516E-16 -16.3418 0.45516E-16 -16.3418 0.10000E+01 0.0000
35 FeCl+ 0.13609E-14 -14.8662 0.11994E-14 -14.9210 0.88136E+00 -0.0548
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.41348E-08 -8.3835 0.36443E-08 -8.4384 0.88136E+00 -0.0548
40 HFeO2- 0.22431E-04 -4.6491 0.19762E-04 -4.7042 0.88100E+00 -0.0550
41 FeO+ 0.59493E-18 -18.2255 0.52435E-18 -18.2804 0.88136E+00 -0.0548
43 FeO2- 0.26548E-10 -10.5760 0.23389E-10 -10.6310 0.88100E+00 -0.0550
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77887E-02 -2.1085 0.77797E-02 -2.1090 0.99884E+00 -0.0005
48 MgCl+ 0.81245E-11 -11.0902 0.71606E-11 -11.1450 0.88136E+00 -0.0548
49 MgOH+ 0.99287E-07 -7.0031 0.87508E-07 -7.0580 0.88136E+00 -0.0548
50 NaCl,aq 0.65872E-08 -8.1813 0.65872E-08 -8.1813 0.10000E+01 0.0000
51 NaOH,aq 0.10680E-05 -5.9714 0.10680E-05 -5.9714 0.10000E+01 0.0000
53 OH- 0.75077E-02 -2.1245 0.66134E-02 -2.1796 0.88087E+00 -0.0551
56 H2S,aq 0.19723E-09 -9.7050 0.19700E-09 -9.7055 0.99884E+00 -0.0005
Charge balance for all species = -.3611E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1742000E-11 -.9770507E-02 -.9844988E+01 0.0000
2 H2O 0.1000000E+01 0.5552385E+02 0.9999642E+06 0.0000
3 Cl- 0.1708519E-03 0.1710578E-03 0.6062604E+01 7.9896
4 SO4-- 0.2811902E-30 -.1958851E-02 -.1881112E+03 -7.1201
5 HCO3- 0.1404738E-24 0.1167255E-04 0.7120024E+00 -13.0953
6 HS- 0.1498892E-04 0.1973840E-02 0.6525832E+02 6.9327
7 H4SiO4 0.1036664E-08 0.1155240E-06 0.1110015E-01 -8.9844
8 Ca++ 0.3585262E-02 0.3832429E-02 0.1535478E+03 20.9840
9 Mg++ 0.1019595E-06 0.2012552E-06 0.4891377E-02 16.4373
10 Fe++ 0.1809339E-10 0.2245452E-04 0.1253623E+01 12.6865
11 Na+ 0.2981302E-03 0.2992065E-03 0.6876534E+01 8.2313
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8915036E+00 -.9719725E-02 -.8813384E+00 -.4454581E-03
2 H2O 0.5543481E+02 0.5523526E+02 0.1977554E+00 0.1790745E-02
3 Cl- 0.1701687E-03 0.1701687E-03 0.2070059E-25 0.0000000E+00
4 SO4-- 0.7703009E-03 -.1948670E-02 0.3165887E-02 -.4469162E-03
5 HCO3- 0.1307000E-04 0.1161188E-04 0.0000000E+00 0.1458116E-05
6 HS- -.4681861E-03 0.1963581E-02 -.2878684E-02 0.4469162E-03
7 H4SiO4 0.2593885E+00 0.1149236E-06 0.2593884E+00 0.0000000E+00
8 Ca++ 0.3812510E-02 0.3812510E-02 0.0000000E+00 0.0000000E+00
9 Mg++ 0.4041181E+00 0.2002091E-06 0.4041179E+00 0.0000000E+00
10 Fe++ 0.3830019E-01 0.2233781E-04 0.3827785E-01 0.0000000E+00
11 Na+ 0.2976514E-03 0.2976514E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1527E-15 Mass of aqueous solution: 0.995115E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 35.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7455E-05 -5.128 0.1343E-03 -3.872 3.574 0.1280E-01
CO2,gas 0.1938E-32 -32.713 0.8530E-31 -31.069 0.2270E-26 0.5664E-29
CH4,gas 0.1458E-05 -5.836 0.2339E-04 -4.631 0.6225 0.4324E-02
H2,gas 0.1782E-02 -2.749 0.3599E-02 -2.444 95.80 4.446
H2S,gas 0.3133E-12 -12.504 0.1068E-10 -10.972 0.2842E-06 0.7238E-09
S2,gas 0.1855E-48 -48.732 0.1189E-46 -46.925 0.3166E-42 0.4598E-45
CO,gas 0.6922E-35 -35.160 0.1939E-33 -33.712 0.5160E-29 0.1716E-31
SO3,gas 0.1021E-81 -81.991 0.8176E-80 -80.087 0.2176E-75 0.2531E-78
SO2,gas 0.1427E-51 -51.846 0.9139E-50 -50.039 0.2433E-45 0.3536E-48
HCl,gas 0.2070E-25 -25.684 0.7547E-24 -24.122 0.2009E-19 0.5132E-22
brucite 0.1504E-01 -1.823 0.8770 -0.057 2.205 0.3704
lizardite 0.1297 -0.887 35.94 1.556 90.36 13.81
magnetite 0.1266E-01 -1.897 2.932 0.467 7.371 0.5638
troilite-low 0.2872E-03 -3.542 0.2525E-01 -1.598 0.6348E-01 0.5222E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4163E-02 0.4163E-01 0.7445 -1.509
CO2,gas 0.1082E-29 0.1082E-28 1.1467 -28.906
CH4,gas 0.8143E-03 0.8143E-02 1.1982 -2.011
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3865E-32 0.3865E-31 1.0000 -31.413
SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244
SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099
HCl,gas 0.1156E-22 0.1156E-21 1.0000 -21.937
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000363 %
Solid products produced: Mass = 39.773166 g Volume = 14.746228 cm3
Porosity: 2.9828% V(tot) - V(min): 0.45337E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 35.4990000 g log = 1.5502
Original solution: 999.9993000 g
Original solution / Rock added: 28.17 (Water/Rock Ratio), log = 1.4498
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 0.62186E-08
2 CO2,gas -6.81 -6.81 0.00 0.000 -0.32124E-07
3 CH4,gas 3.97 3.97 0.00 0.000 -0.31799E-07
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
17 andradite 51.87 51.95 0.08 0.004 -0.11463E+03
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.45 -2.23 -0.223 0.30385E+04
36 hedenbergite 19.24 15.70 -3.54 -0.354 0.48281E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.44 -3.56 -0.508 0.48551E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 12.00 -2.76 -0.552 0.37624E+04
92 wollastonite 13.43 12.00 -1.43 -0.286 0.19534E+04
93 pseudo-wollastonite 14.17 12.00 -2.17 -0.435 0.29643E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 26.00 -3.46 -0.446 0.47199E+04
102 portlandite 22.80 20.98 -1.82 -0.364 0.24837E+04
103 tobermorite 11.34 8.50 -2.84 -0.776 0.38786E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 12 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 35.4990000
Water: Moles liquid = 0.5522E+02 kg liquid = 0.9948E+00
Moles total = 0.5543E+02 kg total = 0.9987E+00 Activity = 0.9999
Stoichiometric ionic strength = .4830562E-02 Osmotic coef. = 0.9513
True ionic strength = .1104125E-01
Chg. balance for total moles = -.3871E-13 Max. difference allowed = 0.1702E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17801E-11 -11.7496 0.15771E-11 -11.8021 0.88595E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17086E-03 -3.7674 0.15069E-03 -3.8219 0.88197E+00 -0.0545
4 SO4-- 0.26761E-30 -30.5725 0.17229E-30 -30.7637 0.64381E+00 -0.1912
5 HCO3- 0.13709E-24 -24.8630 0.12096E-24 -24.9174 0.88230E+00 -0.0544
6 HS- 0.14637E-04 -4.8345 0.12910E-04 -4.8891 0.88200E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.35020E-02 -2.4557 0.22476E-02 -2.6483 0.64180E+00 -0.1926
9 Mg++ 0.10622E-06 -6.9738 0.68074E-07 -7.1670 0.64086E+00 -0.1932
10 Fe++ 0.18850E-10 -10.7247 0.12084E-10 -10.9178 0.64107E+00 -0.1931
11 Na+ 0.29815E-03 -3.5256 0.26290E-03 -3.5802 0.88177E+00 -0.0546
12 HSiO3- 0.10760E-06 -6.9682 0.94903E-07 -7.0227 0.88197E+00 -0.0545
13 Ca(HSiO3)+ 0.24685E-08 -8.6076 0.21780E-08 -8.6619 0.88233E+00 -0.0544
14 Mg(HSiO3)+ 0.13295E-12 -12.8763 0.11731E-12 -12.9307 0.88233E+00 -0.0544
15 NaHSiO3,aq 0.16863E-08 -8.7731 0.16863E-08 -8.7731 0.10000E+01 0.0000
16 CH4,aq 0.11665E-04 -4.9331 0.11652E-04 -4.9336 0.99888E+00 -0.0005
17 C2H6,aq 0.11254E-19 -19.9487 0.11241E-19 -19.9492 0.99888E+00 -0.0005
26 CaCl+ 0.19543E-06 -6.7090 0.17243E-06 -6.7634 0.88233E+00 -0.0544
27 CaCl2,aq 0.11523E-10 -10.9385 0.11523E-10 -10.9385 0.10000E+01 0.0000
28 CaOH+ 0.23658E-03 -3.6260 0.20874E-03 -3.6804 0.88233E+00 -0.0544
30 HCl,aq 0.46610E-16 -16.3315 0.46610E-16 -16.3315 0.10000E+01 0.0000
35 FeCl+ 0.14239E-14 -14.8465 0.12564E-14 -14.9009 0.88233E+00 -0.0544
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42249E-08 -8.3742 0.37277E-08 -8.4286 0.88233E+00 -0.0544
40 HFeO2- 0.21905E-04 -4.6595 0.19320E-04 -4.7140 0.88197E+00 -0.0545
41 FeO+ 0.60789E-18 -18.2162 0.53636E-18 -18.2705 0.88233E+00 -0.0544
43 FeO2- 0.25925E-10 -10.5863 0.22865E-10 -10.6408 0.88197E+00 -0.0545
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77884E-02 -2.1086 0.77797E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.85010E-11 -11.0705 0.75006E-11 -11.1249 0.88233E+00 -0.0544
49 MgOH+ 0.10145E-06 -6.9937 0.89512E-07 -7.0481 0.88233E+00 -0.0544
50 NaCl,aq 0.66023E-08 -8.1803 0.66023E-08 -8.1803 0.10000E+01 0.0000
51 NaOH,aq 0.10453E-05 -5.9808 0.10453E-05 -5.9808 0.10000E+01 0.0000
53 OH- 0.73317E-02 -2.1348 0.64653E-02 -2.1894 0.88184E+00 -0.0546
56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99888E+00 -0.0005
Charge balance for all species = -.3826E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1780100E-11 -.9582368E-02 -.9655481E+01 0.0000
2 H2O 0.1000000E+01 0.5552366E+02 0.9999678E+06 0.0000
3 Cl- 0.1708556E-03 0.1710577E-03 0.6062642E+01 7.9802
4 SO4-- 0.2676094E-30 -.1958760E-02 -.1881038E+03 -7.1595
5 HCO3- 0.1370936E-24 0.1166471E-04 0.7115288E+00 -13.1152
6 HS- 0.1463740E-04 0.1973398E-02 0.6524414E+02 6.9131
7 H4SiO4 0.1036664E-08 0.1127950E-06 0.1083800E-01 -8.9844
8 Ca++ 0.3501963E-02 0.3738744E-02 0.1497953E+03 20.9560
9 Mg++ 0.1062222E-06 0.2076808E-06 0.5047582E-02 16.4373
10 Fe++ 0.1884995E-10 0.2192855E-04 0.1224267E+01 12.6865
11 Na+ 0.2981527E-03 0.2992063E-03 0.6876578E+01 8.2219
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8915036E+00 -.9532569E-02 -.8815228E+00 -.4481429E-03
2 H2O 0.5543481E+02 0.5523511E+02 0.1978954E+00 0.1801537E-02
3 Cl- 0.1701687E-03 0.1701687E-03 0.2132594E-25 0.0000000E+00
4 SO4-- 0.7703009E-03 -.1948581E-02 0.3168490E-02 -.4496088E-03
5 HCO3- 0.1307000E-04 0.1160409E-04 0.0000000E+00 0.1465913E-05
6 HS- -.4681861E-03 0.1963142E-02 -.2880937E-02 0.4496088E-03
7 H4SiO4 0.2593885E+00 0.1122088E-06 0.2593884E+00 0.0000000E+00
8 Ca++ 0.3812510E-02 0.3719314E-02 0.9319512E-04 0.0000000E+00
9 Mg++ 0.4041181E+00 0.2066015E-06 0.4041179E+00 0.0000000E+00
10 Fe++ 0.3830019E-01 0.2181459E-04 0.3827837E-01 0.0000000E+00
11 Na+ 0.2976514E-03 0.2976514E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.995109E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 35.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7500E-05 -5.125 0.1351E-03 -3.869 3.574 0.1287E-01
CO2,gas 0.1948E-32 -32.710 0.8575E-31 -31.067 0.2269E-26 0.5694E-29
CH4,gas 0.1466E-05 -5.834 0.2351E-04 -4.629 0.6221 0.4348E-02
H2,gas 0.1793E-02 -2.747 0.3621E-02 -2.441 95.80 4.473
H2S,gas 0.3152E-12 -12.501 0.1074E-10 -10.969 0.2842E-06 0.7282E-09
S2,gas 0.1866E-48 -48.729 0.1197E-46 -46.922 0.3166E-42 0.4626E-45
CO,gas 0.6959E-35 -35.157 0.1949E-33 -33.710 0.5157E-29 0.1725E-31
SO3,gas 0.1027E-81 -81.988 0.8225E-80 -80.085 0.2176E-75 0.2547E-78
SO2,gas 0.1435E-51 -51.843 0.9194E-50 -50.036 0.2433E-45 0.3558E-48
HCl,gas 0.2133E-25 -25.671 0.7775E-24 -24.109 0.2057E-19 0.5287E-22
brucite 0.1518E-01 -1.819 0.8852 -0.053 2.225 0.3738
lizardite 0.1296 -0.887 35.93 1.555 90.31 13.80
magnetite 0.1264E-01 -1.898 2.927 0.466 7.358 0.5629
troilite-low 0.2876E-03 -3.541 0.2528E-01 -1.597 0.6354E-01 0.5228E-02
andradite 0.3107E-04 -4.508 0.1579E-01 -1.802 0.3969E-01 0.4101E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4163E-02 0.4163E-01 0.7444 -1.509
CO2,gas 0.1082E-29 0.1082E-28 1.1467 -28.906
CH4,gas 0.8137E-03 0.8137E-02 1.1982 -2.011
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3863E-32 0.3863E-31 1.0000 -31.413
SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244
SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099
HCl,gas 0.1184E-22 0.1184E-21 1.0000 -21.927
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000365 %
Solid products produced: Mass = 39.779443 g Volume = 14.747899 cm3
Porosity: 2.9718% V(tot) - V(min): 0.45170E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 35.4990000 g log = 1.5502
Original solution: 999.9993000 g
Original solution / Rock added: 28.17 (Water/Rock Ratio), log = 1.4498
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 0.13935E-10
2 CO2,gas -6.81 -6.81 0.00 0.000 -0.81186E-10
3 CH4,gas 3.97 3.97 0.00 0.000 -0.68463E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 35.4990000 g
New total amount of reactant added: 36.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3880E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 36.4990000
Water: Moles liquid = 0.5521E+02 kg liquid = 0.9947E+00
Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999
Stoichiometric ionic strength = .4831237E-02 Osmotic coef. = 0.9513
True ionic strength = .1104234E-01
Chg. balance for total moles = -.3880E-13 Max. difference allowed = 0.1711E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17799E-11 -11.7496 0.15769E-11 -11.8022 0.88595E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17179E-03 -3.7650 0.15151E-03 -3.8195 0.88196E+00 -0.0545
4 SO4-- 0.26767E-30 -30.5724 0.17233E-30 -30.7636 0.64380E+00 -0.1912
5 HCO3- 0.13473E-24 -24.8705 0.11887E-24 -24.9249 0.88230E+00 -0.0544
6 HS- 0.14639E-04 -4.8345 0.12912E-04 -4.8890 0.88199E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.35010E-02 -2.4558 0.22469E-02 -2.6484 0.64179E+00 -0.1926
9 Mg++ 0.10619E-06 -6.9739 0.68054E-07 -7.1671 0.64085E+00 -0.1932
10 Fe++ 0.18845E-10 -10.7248 0.12081E-10 -10.9179 0.64106E+00 -0.1931
11 Na+ 0.30208E-03 -3.5199 0.26636E-03 -3.5745 0.88177E+00 -0.0546
12 HSiO3- 0.10762E-06 -6.9681 0.94916E-07 -7.0227 0.88196E+00 -0.0545
13 Ca(HSiO3)+ 0.24682E-08 -8.6076 0.21777E-08 -8.6620 0.88232E+00 -0.0544
14 Mg(HSiO3)+ 0.13294E-12 -12.8764 0.11729E-12 -12.9307 0.88232E+00 -0.0544
15 NaHSiO3,aq 0.17087E-08 -8.7673 0.17087E-08 -8.7673 0.10000E+01 0.0000
16 CH4,aq 0.11463E-04 -4.9407 0.11450E-04 -4.9412 0.99888E+00 -0.0005
17 C2H6,aq 0.10868E-19 -19.9639 0.10855E-19 -19.9644 0.99888E+00 -0.0005
26 CaCl+ 0.19644E-06 -6.7068 0.17332E-06 -6.7611 0.88232E+00 -0.0544
27 CaCl2,aq 0.11646E-10 -10.9338 0.11646E-10 -10.9338 0.10000E+01 0.0000
28 CaOH+ 0.23655E-03 -3.6261 0.20871E-03 -3.6804 0.88232E+00 -0.0544
30 HCl,aq 0.46859E-16 -16.3292 0.46859E-16 -16.3292 0.10000E+01 0.0000
35 FeCl+ 0.14313E-14 -14.8443 0.12629E-14 -14.8986 0.88232E+00 -0.0544
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42243E-08 -8.3742 0.37272E-08 -8.4286 0.88232E+00 -0.0544
40 HFeO2- 0.21908E-04 -4.6594 0.19322E-04 -4.7139 0.88196E+00 -0.0545
41 FeO+ 0.60780E-18 -18.2162 0.53628E-18 -18.2706 0.88232E+00 -0.0544
43 FeO2- 0.25929E-10 -10.5862 0.22868E-10 -10.6408 0.88196E+00 -0.0545
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77885E-02 -2.1085 0.77798E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.85451E-11 -11.0683 0.75395E-11 -11.1227 0.88232E+00 -0.0544
49 MgOH+ 0.10144E-06 -6.9938 0.89499E-07 -7.0482 0.88232E+00 -0.0544
50 NaCl,aq 0.67258E-08 -8.1723 0.67258E-08 -8.1723 0.10000E+01 0.0000
51 NaOH,aq 0.10592E-05 -5.9750 0.10592E-05 -5.9750 0.10000E+01 0.0000
53 OH- 0.73328E-02 -2.1347 0.64663E-02 -2.1893 0.88183E+00 -0.0546
56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99888E+00 -0.0005
Charge balance for all species = -.3883E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1779852E-11 -.9583472E-02 -.9656593E+01 0.0000
2 H2O 0.1000000E+01 0.5552366E+02 0.9999677E+06 0.0000
3 Cl- 0.1717912E-03 0.1719944E-03 0.6095843E+01 7.9827
4 SO4-- 0.2676745E-30 -.1958586E-02 -.1880870E+03 -7.1592
5 HCO3- 0.1347336E-24 0.1146285E-04 0.6992160E+00 -13.1227
6 HS- 0.1463950E-04 0.1973226E-02 0.6523845E+02 6.9132
7 H4SiO4 0.1036664E-08 0.1128330E-06 0.1084165E-01 -8.9844
8 Ca++ 0.3501029E-02 0.3737779E-02 0.1497566E+03 20.9560
9 Mg++ 0.1061937E-06 0.2076382E-06 0.5046548E-02 16.4373
10 Fe++ 0.1884498E-10 0.2193190E-04 0.1224454E+01 12.6865
11 Na+ 0.3020788E-03 0.3031465E-03 0.6967133E+01 8.2277
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9166174E+00 -.9532274E-02 -.9065654E+00 -.5196910E-03
2 H2O 0.5543276E+02 0.5522704E+02 0.2036298E+00 0.2089131E-02
3 Cl- 0.1710756E-03 0.1710756E-03 0.2486212E-25 0.0000000E+00
4 SO4-- 0.7912817E-03 -.1948123E-02 0.3260764E-02 -.5213594E-03
5 HCO3- 0.1307000E-04 0.1140162E-04 0.0000000E+00 0.1668385E-05
6 HS- -.4813748E-03 0.1962684E-02 -.2965419E-02 0.5213594E-03
7 H4SiO4 0.2666954E+00 0.1122302E-06 0.2666953E+00 0.0000000E+00
8 Ca++ 0.3919500E-02 0.3717810E-02 0.2016892E-03 0.0000000E+00
9 Mg++ 0.4155020E+00 0.2065290E-06 0.4155018E+00 0.0000000E+00
10 Fe++ 0.3937910E-01 0.2181473E-04 0.3935728E-01 0.0000000E+00
11 Na+ 0.3015270E-03 0.3015270E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.994964E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 36.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.8699E-05 -5.061 0.1567E-03 -3.805 3.575 0.1493E-01
CO2,gas 0.2217E-32 -32.654 0.9759E-31 -31.011 0.2227E-26 0.6489E-29
CH4,gas 0.1668E-05 -5.778 0.2676E-04 -4.572 0.6106 0.4954E-02
H2,gas 0.2079E-02 -2.682 0.4199E-02 -2.377 95.81 5.187
H2S,gas 0.3655E-12 -12.437 0.1246E-10 -10.905 0.2842E-06 0.8444E-09
S2,gas 0.2164E-48 -48.665 0.1387E-46 -46.858 0.3166E-42 0.5364E-45
CO,gas 0.7930E-35 -35.101 0.2221E-33 -33.653 0.5068E-29 0.1966E-31
SO3,gas 0.1191E-81 -81.924 0.9538E-80 -80.021 0.2176E-75 0.2953E-78
SO2,gas 0.1664E-51 -51.779 0.1066E-49 -49.972 0.2433E-45 0.4126E-48
HCl,gas 0.2486E-25 -25.604 0.9065E-24 -24.043 0.2068E-19 0.6163E-22
andradite 0.6723E-04 -4.172 0.3416E-01 -1.466 0.8352E-01 0.8876E-02
brucite 0.1576E-01 -1.802 0.9194 -0.037 2.247 0.3882
lizardite 0.1332 -0.875 36.92 1.567 90.26 14.19
magnetite 0.1298E-01 -1.887 3.004 0.478 7.343 0.5777
troilite-low 0.2953E-03 -3.530 0.2596E-01 -1.586 0.6347E-01 0.5370E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4164E-02 0.4164E-01 0.7443 -1.509
CO2,gas 0.1061E-29 0.1061E-28 1.1482 -28.914
CH4,gas 0.7986E-03 0.7986E-02 1.1998 -2.019
H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3796E-32 0.3796E-31 1.0000 -31.421
SO3,gas 0.5702E-79 0.5702E-78 1.0000 -78.244
SO2,gas 0.7966E-49 0.7966E-48 1.0000 -48.099
HCl,gas 0.1190E-22 0.1190E-21 1.0000 -21.924
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000423 %
Solid products produced: Mass = 40.907149 g Volume = 15.165241 cm3
Porosity: 2.7844% V(tot) - V(min): 0.43436E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 36.4990000 g log = 1.5623
Original solution: 999.9993000 g
Original solution / Rock added: 27.40 (Water/Rock Ratio), log = 1.4377
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 36.4990000 g
New total amount of reactant added: 37.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3888E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 37.4990000
Water: Moles liquid = 0.5520E+02 kg liquid = 0.9945E+00
Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999
Stoichiometric ionic strength = .4831906E-02 Osmotic coef. = 0.9513
True ionic strength = .1104343E-01
Chg. balance for total moles = -.3888E-13 Max. difference allowed = 0.1720E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17796E-11 -11.7497 0.15766E-11 -11.8023 0.88595E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17273E-03 -3.7626 0.15234E-03 -3.8172 0.88196E+00 -0.0546
4 SO4-- 0.26774E-30 -30.5723 0.17237E-30 -30.7635 0.64379E+00 -0.1913
5 HCO3- 0.13246E-24 -24.8779 0.11687E-24 -24.9323 0.88229E+00 -0.0544
6 HS- 0.14642E-04 -4.8344 0.12914E-04 -4.8889 0.88199E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.35001E-02 -2.4559 0.22463E-02 -2.6485 0.64178E+00 -0.1926
9 Mg++ 0.10617E-06 -6.9740 0.68035E-07 -7.1673 0.64084E+00 -0.1933
10 Fe++ 0.18840E-10 -10.7249 0.12077E-10 -10.9180 0.64105E+00 -0.1931
11 Na+ 0.30601E-03 -3.5143 0.26983E-03 -3.5689 0.88177E+00 -0.0546
12 HSiO3- 0.10764E-06 -6.9680 0.94930E-07 -7.0226 0.88196E+00 -0.0546
13 Ca(HSiO3)+ 0.24678E-08 -8.6077 0.21774E-08 -8.6621 0.88232E+00 -0.0544
14 Mg(HSiO3)+ 0.13292E-12 -12.8764 0.11728E-12 -12.9308 0.88232E+00 -0.0544
15 NaHSiO3,aq 0.17312E-08 -8.7617 0.17312E-08 -8.7617 0.10000E+01 0.0000
16 CH4,aq 0.11268E-04 -4.9481 0.11256E-04 -4.9486 0.99888E+00 -0.0005
17 C2H6,aq 0.10502E-19 -19.9787 0.10490E-19 -19.9792 0.99888E+00 -0.0005
26 CaCl+ 0.19745E-06 -6.7045 0.17422E-06 -6.7589 0.88232E+00 -0.0544
27 CaCl2,aq 0.11769E-10 -10.9292 0.11769E-10 -10.9292 0.10000E+01 0.0000
28 CaOH+ 0.23652E-03 -3.6261 0.20868E-03 -3.6805 0.88232E+00 -0.0544
30 HCl,aq 0.47107E-16 -16.3269 0.47107E-16 -16.3269 0.10000E+01 0.0000
35 FeCl+ 0.14387E-14 -14.8420 0.12694E-14 -14.8964 0.88232E+00 -0.0544
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42238E-08 -8.3743 0.37267E-08 -8.4287 0.88232E+00 -0.0544
40 HFeO2- 0.21912E-04 -4.6593 0.19325E-04 -4.7139 0.88196E+00 -0.0546
41 FeO+ 0.60772E-18 -18.2163 0.53620E-18 -18.2707 0.88232E+00 -0.0544
43 FeO2- 0.25933E-10 -10.5862 0.22872E-10 -10.6407 0.88196E+00 -0.0546
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77886E-02 -2.1085 0.77799E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.85892E-11 -11.0660 0.75784E-11 -11.1204 0.88232E+00 -0.0544
49 MgOH+ 0.10142E-06 -6.9939 0.89486E-07 -7.0482 0.88232E+00 -0.0544
50 NaCl,aq 0.68503E-08 -8.1643 0.68503E-08 -8.1643 0.10000E+01 0.0000
51 NaOH,aq 0.10731E-05 -5.9693 0.10731E-05 -5.9693 0.10000E+01 0.0000
53 OH- 0.73338E-02 -2.1347 0.64672E-02 -2.1893 0.88183E+00 -0.0546
56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99888E+00 -0.0005
Charge balance for all species = -.3893E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1779605E-11 -.9584576E-02 -.9657704E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999677E+06 0.0000
3 Cl- 0.1727272E-03 0.1729315E-03 0.6129054E+01 7.9851
4 SO4-- 0.2677402E-30 -.1958418E-02 -.1880709E+03 -7.1590
5 HCO3- 0.1324592E-24 0.1126830E-04 0.6873487E+00 -13.1300
6 HS- 0.1464160E-04 0.1973060E-02 0.6523297E+02 6.9133
7 H4SiO4 0.1036664E-08 0.1128710E-06 0.1084531E-01 -8.9844
8 Ca++ 0.3500094E-02 0.3736813E-02 0.1497179E+03 20.9560
9 Mg++ 0.1061652E-06 0.2075957E-06 0.5045514E-02 16.4373
10 Fe++ 0.1884001E-10 0.2193524E-04 0.1224640E+01 12.6865
11 Na+ 0.3060061E-03 0.3070878E-03 0.7057714E+01 8.2334
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9417313E+00 -.9531979E-02 -.9316080E+00 -.5912401E-03
2 H2O 0.5543071E+02 0.5521897E+02 0.2093642E+00 0.2376723E-02
3 Cl- 0.1719825E-03 0.1719825E-03 0.2843455E-25 0.0000000E+00
4 SO4-- 0.8122625E-03 -.1947671E-02 0.3353037E-02 -.5931037E-03
5 HCO3- 0.1307000E-04 0.1120647E-04 0.0000000E+00 0.1863535E-05
6 HS- -.4945635E-03 0.1962233E-02 -.3049900E-02 0.5931037E-03
7 H4SiO4 0.2740023E+00 0.1122516E-06 0.2740022E+00 0.0000000E+00
8 Ca++ 0.4026490E-02 0.3716306E-02 0.3101833E-03 0.0000000E+00
9 Mg++ 0.4268859E+00 0.2064565E-06 0.4268857E+00 0.0000000E+00
10 Fe++ 0.4045801E-01 0.2181486E-04 0.4043619E-01 0.0000000E+00
11 Na+ 0.3054026E-03 0.3054026E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.994818E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 37.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.9899E-05 -5.004 0.1783E-03 -3.749 3.576 0.1698E-01
CO2,gas 0.2477E-32 -32.606 0.1090E-30 -30.963 0.2186E-26 0.7257E-29
CH4,gas 0.1864E-05 -5.730 0.2989E-04 -4.524 0.5996 0.5540E-02
H2,gas 0.2365E-02 -2.626 0.4777E-02 -2.321 95.82 5.901
H2S,gas 0.4158E-12 -12.381 0.1417E-10 -10.849 0.2842E-06 0.9606E-09
S2,gas 0.2462E-48 -48.609 0.1578E-46 -46.802 0.3166E-42 0.6102E-45
CO,gas 0.8868E-35 -35.052 0.2484E-33 -33.605 0.4982E-29 0.2198E-31
SO3,gas 0.1355E-81 -81.868 0.1085E-79 -79.965 0.2176E-75 0.3359E-78
SO2,gas 0.1893E-51 -51.723 0.1213E-49 -49.916 0.2433E-45 0.4693E-48
HCl,gas 0.2843E-25 -25.546 0.1037E-23 -23.984 0.2080E-19 0.7049E-22
andradite 0.1034E-03 -3.986 0.5254E-01 -1.279 0.1250 0.1365E-01
brucite 0.1635E-01 -1.787 0.9536 -0.021 2.268 0.4027
lizardite 0.1368 -0.864 37.92 1.579 90.21 14.57
magnetite 0.1331E-01 -1.876 3.081 0.489 7.330 0.5925
troilite-low 0.3031E-03 -3.518 0.2665E-01 -1.574 0.6339E-01 0.5511E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4165E-02 0.4165E-01 0.7441 -1.509
CO2,gas 0.1042E-29 0.1042E-28 1.1496 -28.922
CH4,gas 0.7841E-03 0.7841E-02 1.2012 -2.026
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3731E-32 0.3731E-31 1.0000 -31.428
SO3,gas 0.5702E-79 0.5702E-78 1.0000 -78.244
SO2,gas 0.7966E-49 0.7966E-48 1.0000 -48.099
HCl,gas 0.1196E-22 0.1196E-21 1.0000 -21.922
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000481 %
Solid products produced: Mass = 42.034854 g Volume = 15.582583 cm3
Porosity: 2.6064% V(tot) - V(min): 0.41702E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 37.4990000 g log = 1.5740
Original solution: 999.9993000 g
Original solution / Rock added: 26.67 (Water/Rock Ratio), log = 1.4260
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.25446E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.16964E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 37.4990000 g
New total amount of reactant added: 38.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3896E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 38.4990000
Water: Moles liquid = 0.5520E+02 kg liquid = 0.9944E+00
Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999
Stoichiometric ionic strength = .4832570E-02 Osmotic coef. = 0.9513
True ionic strength = .1104452E-01
Chg. balance for total moles = -.3896E-13 Max. difference allowed = 0.1729E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17794E-11 -11.7497 0.15764E-11 -11.8023 0.88594E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17366E-03 -3.7603 0.15316E-03 -3.8148 0.88196E+00 -0.0546
4 SO4-- 0.26781E-30 -30.5722 0.17241E-30 -30.7634 0.64378E+00 -0.1913
5 HCO3- 0.13027E-24 -24.8852 0.11493E-24 -24.9396 0.88229E+00 -0.0544
6 HS- 0.14644E-04 -4.8343 0.12916E-04 -4.8889 0.88198E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34992E-02 -2.4560 0.22456E-02 -2.6487 0.64177E+00 -0.1926
9 Mg++ 0.10614E-06 -6.9741 0.68015E-07 -7.1674 0.64083E+00 -0.1933
10 Fe++ 0.18835E-10 -10.7250 0.12074E-10 -10.9182 0.64104E+00 -0.1931
11 Na+ 0.30993E-03 -3.5087 0.27329E-03 -3.5634 0.88176E+00 -0.0546
12 HSiO3- 0.10765E-06 -6.9680 0.94944E-07 -7.0225 0.88196E+00 -0.0546
13 Ca(HSiO3)+ 0.24675E-08 -8.6077 0.21771E-08 -8.6621 0.88231E+00 -0.0544
14 Mg(HSiO3)+ 0.13290E-12 -12.8765 0.11726E-12 -12.9309 0.88231E+00 -0.0544
15 NaHSiO3,aq 0.17536E-08 -8.7561 0.17536E-08 -8.7561 0.10000E+01 0.0000
16 CH4,aq 0.11081E-04 -4.9554 0.11068E-04 -4.9559 0.99888E+00 -0.0005
17 C2H6,aq 0.10155E-19 -19.9933 0.10143E-19 -19.9938 0.99888E+00 -0.0005
26 CaCl+ 0.19847E-06 -6.7023 0.17511E-06 -6.7567 0.88231E+00 -0.0544
27 CaCl2,aq 0.11894E-10 -10.9247 0.11894E-10 -10.9247 0.10000E+01 0.0000
28 CaOH+ 0.23649E-03 -3.6262 0.20865E-03 -3.6806 0.88231E+00 -0.0544
30 HCl,aq 0.47355E-16 -16.3246 0.47355E-16 -16.3246 0.10000E+01 0.0000
35 FeCl+ 0.14461E-14 -14.8398 0.12759E-14 -14.8942 0.88231E+00 -0.0544
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42232E-08 -8.3744 0.37262E-08 -8.4287 0.88231E+00 -0.0544
40 HFeO2- 0.21915E-04 -4.6593 0.19328E-04 -4.7138 0.88196E+00 -0.0546
41 FeO+ 0.60763E-18 -18.2164 0.53612E-18 -18.2707 0.88231E+00 -0.0544
43 FeO2- 0.25936E-10 -10.5861 0.22875E-10 -10.6406 0.88196E+00 -0.0546
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77887E-02 -2.1085 0.77800E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.86333E-11 -11.0638 0.76172E-11 -11.1182 0.88231E+00 -0.0544
49 MgOH+ 0.10141E-06 -6.9939 0.89473E-07 -7.0483 0.88231E+00 -0.0544
50 NaCl,aq 0.69758E-08 -8.1564 0.69758E-08 -8.1564 0.10000E+01 0.0000
51 NaOH,aq 0.10871E-05 -5.9637 0.10871E-05 -5.9637 0.10000E+01 0.0000
53 OH- 0.73349E-02 -2.1346 0.64681E-02 -2.1892 0.88183E+00 -0.0546
56 H2S,aq 0.19722E-09 -9.7051 0.19699E-09 -9.7055 0.99888E+00 -0.0005
Charge balance for all species = -.3914E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1779357E-11 -.9585679E-02 -.9658815E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999676E+06 0.0000
3 Cl- 0.1736634E-03 0.1738688E-03 0.6162275E+01 7.9875
4 SO4-- 0.2678066E-30 -.1958257E-02 -.1880554E+03 -7.1588
5 HCO3- 0.1302657E-24 0.1108065E-04 0.6759019E+00 -13.1372
6 HS- 0.1464370E-04 0.1972901E-02 0.6522768E+02 6.9134
7 H4SiO4 0.1036664E-08 0.1129091E-06 0.1084896E-01 -8.9844
8 Ca++ 0.3499160E-02 0.3735847E-02 0.1496792E+03 20.9560
9 Mg++ 0.1061367E-06 0.2075532E-06 0.5044480E-02 16.4373
10 Fe++ 0.1883503E-10 0.2193858E-04 0.1224827E+01 12.6865
11 Na+ 0.3099345E-03 0.3110303E-03 0.7148323E+01 8.2390
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9668451E+00 -.9531682E-02 -.9566506E+00 -.6627902E-03
2 H2O 0.5542866E+02 0.5521090E+02 0.2150986E+00 0.2664312E-02
3 Cl- 0.1728894E-03 0.1728894E-03 0.3204322E-25 0.0000000E+00
4 SO4-- 0.8332432E-03 -.1947226E-02 0.3445311E-02 -.6648420E-03
5 HCO3- 0.1307000E-04 0.1101823E-04 0.0000000E+00 0.2051772E-05
6 HS- -.5077523E-03 0.1961787E-02 -.3134381E-02 0.6648420E-03
7 H4SiO4 0.2813093E+00 0.1122731E-06 0.2813092E+00 0.0000000E+00
8 Ca++ 0.4133480E-02 0.3714802E-02 0.4186773E-03 0.0000000E+00
9 Mg++ 0.4382699E+00 0.2063841E-06 0.4382697E+00 0.0000000E+00
10 Fe++ 0.4153692E-01 0.2181500E-04 0.4151510E-01 0.0000000E+00
11 Na+ 0.3092782E-03 0.3092782E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1388E-16 Mass of aqueous solution: 0.994673E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 38.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1110E-04 -4.955 0.1999E-03 -3.699 3.577 0.1903E-01
CO2,gas 0.2727E-32 -32.564 0.1200E-30 -30.921 0.2147E-26 0.8000E-29
CH4,gas 0.2052E-05 -5.688 0.3291E-04 -4.483 0.5889 0.6106E-02
H2,gas 0.2651E-02 -2.577 0.5355E-02 -2.271 95.83 6.615
H2S,gas 0.4661E-12 -12.332 0.1588E-10 -10.799 0.2843E-06 0.1077E-08
S2,gas 0.2759E-48 -48.559 0.1769E-46 -46.752 0.3166E-42 0.6840E-45
CO,gas 0.9775E-35 -35.010 0.2738E-33 -33.563 0.4900E-29 0.2423E-31
SO3,gas 0.1519E-81 -81.818 0.1216E-79 -79.915 0.2176E-75 0.3766E-78
SO2,gas 0.2122E-51 -51.673 0.1360E-49 -49.867 0.2433E-45 0.5261E-48
HCl,gas 0.3204E-25 -25.494 0.1168E-23 -23.932 0.2091E-19 0.7943E-22
andradite 0.1396E-03 -3.855 0.7092E-01 -1.149 0.1643 0.1843E-01
brucite 0.1693E-01 -1.771 0.9878 -0.005 2.288 0.4171
lizardite 0.1404 -0.852 38.92 1.590 90.17 14.95
magnetite 0.1364E-01 -1.865 3.158 0.499 7.317 0.6073
troilite-low 0.3109E-03 -3.507 0.2733E-01 -1.563 0.6332E-01 0.5653E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4166E-02 0.4166E-01 0.7439 -1.509
CO2,gas 0.1023E-29 0.1023E-28 1.1510 -28.929
CH4,gas 0.7701E-03 0.7701E-02 1.2027 -2.033
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3669E-32 0.3669E-31 1.0000 -31.435
SO3,gas 0.5702E-79 0.5702E-78 1.0000 -78.244
SO2,gas 0.7966E-49 0.7966E-48 1.0000 -48.099
HCl,gas 0.1203E-22 0.1203E-21 1.0000 -21.920
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000538 %
Solid products produced: Mass = 43.162560 g Volume = 15.999925 cm3
Porosity: 2.4371% V(tot) - V(min): 0.39967E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 38.4990000 g log = 1.5854
Original solution: 999.9993000 g
Original solution / Rock added: 25.97 (Water/Rock Ratio), log = 1.4146
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 38.4990000 g
New total amount of reactant added: 39.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3894E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 39.4990000
Water: Moles liquid = 0.5519E+02 kg liquid = 0.9942E+00
Moles total = 0.5543E+02 kg total = 0.9985E+00 Activity = 0.9999
Stoichiometric ionic strength = .4833230E-02 Osmotic coef. = 0.9513
True ionic strength = .1104562E-01
Chg. balance for total moles = -.3894E-13 Max. difference allowed = 0.1738E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17791E-11 -11.7498 0.15762E-11 -11.8024 0.88594E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17460E-03 -3.7580 0.15399E-03 -3.8125 0.88195E+00 -0.0546
4 SO4-- 0.26787E-30 -30.5721 0.17245E-30 -30.7633 0.64377E+00 -0.1913
5 HCO3- 0.12815E-24 -24.8923 0.11306E-24 -24.9467 0.88228E+00 -0.0544
6 HS- 0.14646E-04 -4.8343 0.12917E-04 -4.8888 0.88198E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34982E-02 -2.4562 0.22450E-02 -2.6488 0.64175E+00 -0.1926
9 Mg++ 0.10611E-06 -6.9743 0.67996E-07 -7.1675 0.64081E+00 -0.1933
10 Fe++ 0.18830E-10 -10.7251 0.12071E-10 -10.9183 0.64102E+00 -0.1931
11 Na+ 0.31386E-03 -3.5033 0.27675E-03 -3.5579 0.88176E+00 -0.0547
12 HSiO3- 0.10767E-06 -6.9679 0.94957E-07 -7.0225 0.88195E+00 -0.0546
13 Ca(HSiO3)+ 0.24672E-08 -8.6078 0.21768E-08 -8.6622 0.88231E+00 -0.0544
14 Mg(HSiO3)+ 0.13288E-12 -12.8765 0.11724E-12 -12.9309 0.88231E+00 -0.0544
15 NaHSiO3,aq 0.17761E-08 -8.7505 0.17761E-08 -8.7505 0.10000E+01 0.0000
16 CH4,aq 0.10900E-04 -4.9626 0.10887E-04 -4.9631 0.99888E+00 -0.0005
26 CaCl+ 0.19948E-06 -6.7001 0.17600E-06 -6.7545 0.88231E+00 -0.0544
27 CaCl2,aq 0.12019E-10 -10.9201 0.12019E-10 -10.9201 0.10000E+01 0.0000
28 CaOH+ 0.23645E-03 -3.6263 0.20863E-03 -3.6806 0.88231E+00 -0.0544
30 HCl,aq 0.47604E-16 -16.3224 0.47604E-16 -16.3224 0.10000E+01 0.0000
35 FeCl+ 0.14535E-14 -14.8376 0.12824E-14 -14.8920 0.88231E+00 -0.0544
38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42226E-08 -8.3744 0.37257E-08 -8.4288 0.88231E+00 -0.0544
40 HFeO2- 0.21918E-04 -4.6592 0.19331E-04 -4.7137 0.88195E+00 -0.0546
41 FeO+ 0.60755E-18 -18.2164 0.53604E-18 -18.2708 0.88231E+00 -0.0544
43 FeO2- 0.25940E-10 -10.5860 0.22878E-10 -10.6406 0.88195E+00 -0.0546
44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77888E-02 -2.1085 0.77801E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.86773E-11 -11.0616 0.76561E-11 -11.1160 0.88231E+00 -0.0544
49 MgOH+ 0.10139E-06 -6.9940 0.89461E-07 -7.0484 0.88231E+00 -0.0544
50 NaCl,aq 0.71023E-08 -8.1486 0.71023E-08 -8.1486 0.10000E+01 0.0000
51 NaOH,aq 0.11010E-05 -5.9582 0.11010E-05 -5.9582 0.10000E+01 0.0000
53 OH- 0.73360E-02 -2.1345 0.64691E-02 -2.1892 0.88182E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7055 0.99888E+00 -0.0005
Charge balance for all species = -.3909E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1779110E-11 -.9586782E-02 -.9659925E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999675E+06 0.0000
3 Cl- 0.1745998E-03 0.1748065E-03 0.6195505E+01 7.9899
4 SO4-- 0.2678736E-30 -.1958100E-02 -.1880403E+03 -7.1586
5 HCO3- 0.1281488E-24 0.1089951E-04 0.6648528E+00 -13.1443
6 HS- 0.1464581E-04 0.1972746E-02 0.6522258E+02 6.9136
7 H4SiO4 0.1036664E-08 0.1129472E-06 0.1085262E-01 -8.9844
8 Ca++ 0.3498225E-02 0.3734880E-02 0.1496404E+03 20.9560
9 Mg++ 0.1061082E-06 0.2075107E-06 0.5043447E-02 16.4373
10 Fe++ 0.1883006E-10 0.2194192E-04 0.1225013E+01 12.6865
11 Na+ 0.3138640E-03 0.3149739E-03 0.7238957E+01 8.2445
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9919590E+00 -.9531385E-02 -.9816932E+00 -.7343413E-03
2 H2O 0.5542661E+02 0.5520282E+02 0.2208330E+00 0.2951898E-02
3 Cl- 0.1737963E-03 0.1737963E-03 0.3568813E-25 0.0000000E+00
4 SO4-- 0.8542240E-03 -.1946786E-02 0.3537584E-02 -.7365747E-03
5 HCO3- 0.1307000E-04 0.1083653E-04 0.0000000E+00 0.2233472E-05
6 HS- -.5209410E-03 0.1961347E-02 -.3218863E-02 0.7365747E-03
7 H4SiO4 0.2886162E+00 0.1122945E-06 0.2886161E+00 0.0000000E+00
8 Ca++ 0.4240470E-02 0.3713298E-02 0.5271712E-03 0.0000000E+00
9 Mg++ 0.4496538E+00 0.2063116E-06 0.4496536E+00 0.0000000E+00
10 Fe++ 0.4261582E-01 0.2181513E-04 0.4259401E-01 0.0000000E+00
11 Na+ 0.3131538E-03 0.3131538E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1249E-15 Mass of aqueous solution: 0.994528E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 39.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1230E-04 -4.910 0.2215E-03 -3.655 3.578 0.2108E-01
CO2,gas 0.2968E-32 -32.528 0.1306E-30 -30.884 0.2110E-26 0.8719E-29
CH4,gas 0.2233E-05 -5.651 0.3582E-04 -4.446 0.5787 0.6654E-02
H2,gas 0.2937E-02 -2.532 0.5933E-02 -2.227 95.84 7.329
H2S,gas 0.5164E-12 -12.287 0.1760E-10 -10.755 0.2843E-06 0.1193E-08
S2,gas 0.3057E-48 -48.515 0.1960E-46 -46.708 0.3166E-42 0.7579E-45
CO,gas 0.1065E-34 -34.973 0.2984E-33 -33.525 0.4820E-29 0.2641E-31
SO3,gas 0.1683E-81 -81.774 0.1347E-79 -79.870 0.2177E-75 0.4172E-78
SO2,gas 0.2351E-51 -51.629 0.1506E-49 -49.822 0.2433E-45 0.5829E-48
HCl,gas 0.3569E-25 -25.447 0.1301E-23 -23.886 0.2102E-19 0.8847E-22
andradite 0.1757E-03 -3.755 0.8930E-01 -1.049 0.2016 0.2320E-01
brucite 0.1752E-01 -1.756 1.022 0.009 2.307 0.4316
lizardite 0.1440 -0.842 39.92 1.601 90.12 15.33
magnetite 0.1397E-01 -1.855 3.235 0.510 7.304 0.6221
troilite-low 0.3187E-03 -3.497 0.2802E-01 -1.553 0.6326E-01 0.5795E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4167E-02 0.4167E-01 0.7438 -1.509
CO2,gas 0.1005E-29 0.1005E-28 1.1524 -28.936
CH4,gas 0.7566E-03 0.7566E-02 1.2041 -2.040
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3609E-32 0.3609E-31 1.0000 -31.443
SO3,gas 0.5701E-79 0.5701E-78 1.0000 -78.244
SO2,gas 0.7965E-49 0.7965E-48 1.0000 -48.099
HCl,gas 0.1209E-22 0.1209E-21 1.0000 -21.918
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000596 %
Solid products produced: Mass = 44.290265 g Volume = 16.417267 cm3
Porosity: 2.2758% V(tot) - V(min): 0.38233E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 39.4990000 g log = 1.5966
Original solution: 999.9993000 g
Original solution / Rock added: 25.32 (Water/Rock Ratio), log = 1.4034
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.18782E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 39.4990000 g
New total amount of reactant added: 40.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3913E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 40.4990000
Water: Moles liquid = 0.5518E+02 kg liquid = 0.9941E+00
Moles total = 0.5542E+02 kg total = 0.9985E+00 Activity = 0.9999
Stoichiometric ionic strength = .4833884E-02 Osmotic coef. = 0.9512
True ionic strength = .1104671E-01
Chg. balance for total moles = -.3913E-13 Max. difference allowed = 0.1747E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17789E-11 -11.7499 0.15760E-11 -11.8025 0.88594E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17554E-03 -3.7556 0.15481E-03 -3.8102 0.88195E+00 -0.0546
4 SO4-- 0.26794E-30 -30.5720 0.17249E-30 -30.7632 0.64376E+00 -0.1913
5 HCO3- 0.12610E-24 -24.8993 0.11126E-24 -24.9537 0.88228E+00 -0.0544
6 HS- 0.14648E-04 -4.8342 0.12919E-04 -4.8888 0.88198E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34973E-02 -2.4563 0.22444E-02 -2.6489 0.64174E+00 -0.1926
9 Mg++ 0.10608E-06 -6.9744 0.67976E-07 -7.1676 0.64080E+00 -0.1933
10 Fe++ 0.18825E-10 -10.7253 0.12067E-10 -10.9184 0.64101E+00 -0.1931
11 Na+ 0.31779E-03 -3.4979 0.28022E-03 -3.5525 0.88175E+00 -0.0547
12 HSiO3- 0.10768E-06 -6.9679 0.94971E-07 -7.0224 0.88195E+00 -0.0546
13 Ca(HSiO3)+ 0.24668E-08 -8.6079 0.21765E-08 -8.6622 0.88230E+00 -0.0544
14 Mg(HSiO3)+ 0.13286E-12 -12.8766 0.11722E-12 -12.9310 0.88230E+00 -0.0544
15 NaHSiO3,aq 0.17986E-08 -8.7451 0.17986E-08 -8.7451 0.10000E+01 0.0000
16 CH4,aq 0.10725E-04 -4.9696 0.10713E-04 -4.9701 0.99888E+00 -0.0005
26 CaCl+ 0.20049E-06 -6.6979 0.17690E-06 -6.7523 0.88230E+00 -0.0544
27 CaCl2,aq 0.12145E-10 -10.9156 0.12145E-10 -10.9156 0.10000E+01 0.0000
28 CaOH+ 0.23642E-03 -3.6263 0.20860E-03 -3.6807 0.88230E+00 -0.0544
30 HCl,aq 0.47852E-16 -16.3201 0.47852E-16 -16.3201 0.10000E+01 0.0000
35 FeCl+ 0.14609E-14 -14.8354 0.12889E-14 -14.8898 0.88230E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42221E-08 -8.3745 0.37251E-08 -8.4289 0.88230E+00 -0.0544
40 HFeO2- 0.21922E-04 -4.6591 0.19334E-04 -4.7137 0.88195E+00 -0.0546
41 FeO+ 0.60746E-18 -18.2165 0.53597E-18 -18.2709 0.88230E+00 -0.0544
43 FeO2- 0.25944E-10 -10.5860 0.22881E-10 -10.6405 0.88195E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77889E-02 -2.1085 0.77802E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.87214E-11 -11.0594 0.76949E-11 -11.1138 0.88230E+00 -0.0544
49 MgOH+ 0.10138E-06 -6.9940 0.89448E-07 -7.0484 0.88230E+00 -0.0544
50 NaCl,aq 0.72297E-08 -8.1409 0.72297E-08 -8.1409 0.10000E+01 0.0000
51 NaOH,aq 0.11149E-05 -5.9527 0.11149E-05 -5.9527 0.10000E+01 0.0000
53 OH- 0.73371E-02 -2.1345 0.64700E-02 -2.1891 0.88182E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7055 0.99888E+00 -0.0005
Charge balance for all species = -.3904E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1778862E-11 -.9587885E-02 -.9661035E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999674E+06 0.0000
3 Cl- 0.1755366E-03 0.1757443E-03 0.6228745E+01 7.9923
4 SO4-- 0.2679411E-30 -.1957949E-02 -.1880258E+03 -7.1583
5 HCO3- 0.1261041E-24 0.1072455E-04 0.6541802E+00 -13.1512
6 HS- 0.1464792E-04 0.1972598E-02 0.6521765E+02 6.9137
7 H4SiO4 0.1036664E-08 0.1129853E-06 0.1085628E-01 -8.9844
8 Ca++ 0.3497290E-02 0.3733914E-02 0.1496017E+03 20.9560
9 Mg++ 0.1060797E-06 0.2074682E-06 0.5042413E-02 16.4373
10 Fe++ 0.1882508E-10 0.2194525E-04 0.1225199E+01 12.6865
11 Na+ 0.3177947E-03 0.3189187E-03 0.7329618E+01 8.2499
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1017073E+01 -.9531087E-02 -.1006736E+01 -.8058932E-03
2 H2O 0.5542456E+02 0.5519475E+02 0.2265674E+00 0.3239482E-02
3 Cl- 0.1747033E-03 0.1747033E-03 0.3936928E-25 0.0000000E+00
4 SO4-- 0.8752048E-03 -.1946351E-02 0.3629858E-02 -.8083021E-03
5 HCO3- 0.1307000E-04 0.1066101E-04 0.0000000E+00 0.2408986E-05
6 HS- -.5341297E-03 0.1960912E-02 -.3303344E-02 0.8083021E-03
7 H4SiO4 0.2959231E+00 0.1123160E-06 0.2959230E+00 0.0000000E+00
8 Ca++ 0.4347460E-02 0.3711795E-02 0.6356650E-03 0.0000000E+00
9 Mg++ 0.4610377E+00 0.2062392E-06 0.4610375E+00 0.0000000E+00
10 Fe++ 0.4369473E-01 0.2181525E-04 0.4367292E-01 0.0000000E+00
11 Na+ 0.3170294E-03 0.3170294E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.994382E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 40.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1350E-04 -4.870 0.2431E-03 -3.614 3.579 0.2314E-01
CO2,gas 0.3201E-32 -32.495 0.1409E-30 -30.851 0.2074E-26 0.9415E-29
CH4,gas 0.2409E-05 -5.618 0.3864E-04 -4.413 0.5688 0.7185E-02
H2,gas 0.3224E-02 -2.492 0.6512E-02 -2.186 95.85 8.043
H2S,gas 0.5667E-12 -12.247 0.1931E-10 -10.714 0.2843E-06 0.1309E-08
S2,gas 0.3355E-48 -48.474 0.2151E-46 -46.667 0.3167E-42 0.8317E-45
CO,gas 0.1150E-34 -34.939 0.3222E-33 -33.492 0.4743E-29 0.2851E-31
SO3,gas 0.1847E-81 -81.734 0.1479E-79 -79.830 0.2177E-75 0.4578E-78
SO2,gas 0.2580E-51 -51.588 0.1653E-49 -49.782 0.2433E-45 0.6396E-48
HCl,gas 0.3937E-25 -25.405 0.1435E-23 -23.843 0.2113E-19 0.9759E-22
andradite 0.2119E-03 -3.674 0.1077 -0.968 0.2371 0.2798E-01
brucite 0.1811E-01 -1.742 1.056 0.024 2.325 0.4460
lizardite 0.1476 -0.831 40.91 1.612 90.08 15.72
magnetite 0.1431E-01 -1.844 3.312 0.520 7.293 0.6370
troilite-low 0.3265E-03 -3.486 0.2870E-01 -1.542 0.6320E-01 0.5936E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4168E-02 0.4168E-01 0.7436 -1.509
CO2,gas 0.9881E-30 0.9881E-29 1.1537 -28.943
CH4,gas 0.7436E-03 0.7436E-02 1.2055 -2.047
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3551E-32 0.3551E-31 1.0000 -31.450
SO3,gas 0.5701E-79 0.5701E-78 1.0000 -78.244
SO2,gas 0.7965E-49 0.7965E-48 1.0000 -48.099
HCl,gas 0.1215E-22 0.1215E-21 1.0000 -21.915
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000653 %
Solid products produced: Mass = 45.417970 g Volume = 16.834609 cm3
Porosity: 2.1221% V(tot) - V(min): 0.36499E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 40.4990000 g log = 1.6074
Original solution: 999.9993000 g
Original solution / Rock added: 24.69 (Water/Rock Ratio), log = 1.3926
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 40.4990000 g
New total amount of reactant added: 41.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3910E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 41.4990000
Water: Moles liquid = 0.5517E+02 kg liquid = 0.9939E+00
Moles total = 0.5542E+02 kg total = 0.9985E+00 Activity = 0.9999
Stoichiometric ionic strength = .4834535E-02 Osmotic coef. = 0.9512
True ionic strength = .1104781E-01
Chg. balance for total moles = -.3910E-13 Max. difference allowed = 0.1756E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17786E-11 -11.7499 0.15757E-11 -11.8025 0.88593E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17647E-03 -3.7533 0.15564E-03 -3.8079 0.88194E+00 -0.0546
4 SO4-- 0.26801E-30 -30.5719 0.17253E-30 -30.7631 0.64374E+00 -0.1913
5 HCO3- 0.12413E-24 -24.9061 0.10952E-24 -24.9605 0.88228E+00 -0.0544
6 HS- 0.14650E-04 -4.8342 0.12921E-04 -4.8887 0.88197E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34964E-02 -2.4564 0.22437E-02 -2.6490 0.64173E+00 -0.1926
9 Mg++ 0.10605E-06 -6.9745 0.67957E-07 -7.1678 0.64079E+00 -0.1933
10 Fe++ 0.18820E-10 -10.7254 0.12064E-10 -10.9185 0.64100E+00 -0.1931
11 Na+ 0.32173E-03 -3.4925 0.28368E-03 -3.5472 0.88175E+00 -0.0547
12 HSiO3- 0.10770E-06 -6.9678 0.94984E-07 -7.0223 0.88194E+00 -0.0546
13 Ca(HSiO3)+ 0.24665E-08 -8.6079 0.21762E-08 -8.6623 0.88230E+00 -0.0544
14 Mg(HSiO3)+ 0.13284E-12 -12.8767 0.11721E-12 -12.9310 0.88230E+00 -0.0544
15 NaHSiO3,aq 0.18211E-08 -8.7397 0.18211E-08 -8.7397 0.10000E+01 0.0000
16 CH4,aq 0.10555E-04 -4.9765 0.10544E-04 -4.9770 0.99888E+00 -0.0005
26 CaCl+ 0.20151E-06 -6.6957 0.17779E-06 -6.7501 0.88230E+00 -0.0544
27 CaCl2,aq 0.12271E-10 -10.9111 0.12271E-10 -10.9111 0.10000E+01 0.0000
28 CaOH+ 0.23639E-03 -3.6264 0.20857E-03 -3.6808 0.88230E+00 -0.0544
30 HCl,aq 0.48100E-16 -16.3179 0.48100E-16 -16.3179 0.10000E+01 0.0000
35 FeCl+ 0.14683E-14 -14.8332 0.12954E-14 -14.8876 0.88230E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42215E-08 -8.3745 0.37246E-08 -8.4289 0.88230E+00 -0.0544
40 HFeO2- 0.21925E-04 -4.6591 0.19337E-04 -4.7136 0.88194E+00 -0.0546
41 FeO+ 0.60738E-18 -18.2165 0.53589E-18 -18.2709 0.88230E+00 -0.0544
43 FeO2- 0.25948E-10 -10.5859 0.22884E-10 -10.6405 0.88194E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77890E-02 -2.1085 0.77803E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.87654E-11 -11.0572 0.77337E-11 -11.1116 0.88230E+00 -0.0544
49 MgOH+ 0.10137E-06 -6.9941 0.89435E-07 -7.0485 0.88230E+00 -0.0544
50 NaCl,aq 0.73582E-08 -8.1332 0.73582E-08 -8.1332 0.10000E+01 0.0000
51 NaOH,aq 0.11289E-05 -5.9473 0.11289E-05 -5.9473 0.10000E+01 0.0000
53 OH- 0.73382E-02 -2.1344 0.64709E-02 -2.1890 0.88181E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3944E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1778615E-11 -.9588987E-02 -.9662145E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999673E+06 0.0000
3 Cl- 0.1764736E-03 0.1766825E-03 0.6261995E+01 7.9946
4 SO4-- 0.2680091E-30 -.1957804E-02 -.1880118E+03 -7.1581
5 HCO3- 0.1241281E-24 0.1055543E-04 0.6438642E+00 -13.1580
6 HS- 0.1465004E-04 0.1972454E-02 0.6521289E+02 6.9138
7 H4SiO4 0.1036664E-08 0.1130234E-06 0.1085995E-01 -8.9844
8 Ca++ 0.3496355E-02 0.3732947E-02 0.1495630E+03 20.9560
9 Mg++ 0.1060512E-06 0.2074257E-06 0.5041379E-02 16.4373
10 Fe++ 0.1882009E-10 0.2194859E-04 0.1225385E+01 12.6865
11 Na+ 0.3217265E-03 0.3228646E-03 0.7420306E+01 8.2553
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1042187E+01 -.9530788E-02 -.1031778E+01 -.8774459E-03
2 H2O 0.5542251E+02 0.5518668E+02 0.2323018E+00 0.3527064E-02
3 Cl- 0.1756102E-03 0.1756102E-03 0.4308667E-25 0.0000000E+00
4 SO4-- 0.8961856E-03 -.1945921E-02 0.3722131E-02 -.8800245E-03
5 HCO3- 0.1307000E-04 0.1049136E-04 0.0000000E+00 0.2578636E-05
6 HS- -.5473184E-03 0.1960482E-02 -.3387825E-02 0.8800245E-03
7 H4SiO4 0.3032300E+00 0.1123375E-06 0.3032299E+00 0.0000000E+00
8 Ca++ 0.4454450E-02 0.3710291E-02 0.7441587E-03 0.0000000E+00
9 Mg++ 0.4724217E+00 0.2061667E-06 0.4724214E+00 0.0000000E+00
10 Fe++ 0.4477364E-01 0.2181537E-04 0.4475183E-01 0.0000000E+00
11 Na+ 0.3209050E-03 0.3209050E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.994237E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 41.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1470E-04 -4.833 0.2648E-03 -3.577 3.580 0.2519E-01
CO2,gas 0.3426E-32 -32.465 0.1508E-30 -30.822 0.2039E-26 0.1009E-28
CH4,gas 0.2579E-05 -5.589 0.4136E-04 -4.383 0.5592 0.7698E-02
H2,gas 0.3510E-02 -2.455 0.7090E-02 -2.149 95.86 8.758
H2S,gas 0.6170E-12 -12.210 0.2103E-10 -10.677 0.2843E-06 0.1426E-08
S2,gas 0.3653E-48 -48.437 0.2342E-46 -46.630 0.3167E-42 0.9055E-45
CO,gas 0.1233E-34 -34.909 0.3452E-33 -33.462 0.4668E-29 0.3055E-31
SO3,gas 0.2011E-81 -81.697 0.1610E-79 -79.793 0.2177E-75 0.4984E-78
SO2,gas 0.2809E-51 -51.551 0.1800E-49 -49.745 0.2433E-45 0.6964E-48
HCl,gas 0.4309E-25 -25.366 0.1571E-23 -23.804 0.2124E-19 0.1068E-21
andradite 0.2481E-03 -3.605 0.1261 -0.899 0.2708 0.3275E-01
brucite 0.1869E-01 -1.728 1.090 0.038 2.343 0.4605
lizardite 0.1512 -0.820 41.91 1.622 90.04 16.10
magnetite 0.1464E-01 -1.834 3.389 0.530 7.282 0.6518
troilite-low 0.3343E-03 -3.476 0.2939E-01 -1.532 0.6314E-01 0.6078E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4168E-02 0.4168E-01 0.7435 -1.509
CO2,gas 0.9714E-30 0.9714E-29 1.1550 -28.950
CH4,gas 0.7311E-03 0.7311E-02 1.2068 -2.054
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3495E-32 0.3495E-31 1.0000 -31.457
SO3,gas 0.5701E-79 0.5701E-78 1.0000 -78.244
SO2,gas 0.7965E-49 0.7965E-48 1.0000 -48.099
HCl,gas 0.1222E-22 0.1222E-21 1.0000 -21.913
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000711 %
Solid products produced: Mass = 46.545676 g Volume = 17.251952 cm3
Porosity: 1.9753% V(tot) - V(min): 0.34765E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 41.4990000 g log = 1.6180
Original solution: 999.9993000 g
Original solution / Rock added: 24.10 (Water/Rock Ratio), log = 1.3820
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.18176E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 41.4990000 g
New total amount of reactant added: 42.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3952E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 42.4990000
Water: Moles liquid = 0.5516E+02 kg liquid = 0.9938E+00
Moles total = 0.5542E+02 kg total = 0.9984E+00 Activity = 0.9999
Stoichiometric ionic strength = .4835181E-02 Osmotic coef. = 0.9512
True ionic strength = .1104890E-01
Chg. balance for total moles = -.3952E-13 Max. difference allowed = 0.1765E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17784E-11 -11.7500 0.15755E-11 -11.8026 0.88593E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17741E-03 -3.7510 0.15647E-03 -3.8056 0.88194E+00 -0.0546
4 SO4-- 0.26808E-30 -30.5717 0.17257E-30 -30.7630 0.64373E+00 -0.1913
5 HCO3- 0.12222E-24 -24.9129 0.10783E-24 -24.9673 0.88227E+00 -0.0544
6 HS- 0.14652E-04 -4.8341 0.12923E-04 -4.8886 0.88197E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34954E-02 -2.4565 0.22431E-02 -2.6492 0.64172E+00 -0.1927
9 Mg++ 0.10602E-06 -6.9746 0.67937E-07 -7.1679 0.64078E+00 -0.1933
10 Fe++ 0.18815E-10 -10.7255 0.12060E-10 -10.9186 0.64099E+00 -0.1932
11 Na+ 0.32566E-03 -3.4872 0.28715E-03 -3.5419 0.88174E+00 -0.0547
12 HSiO3- 0.10772E-06 -6.9677 0.94998E-07 -7.0223 0.88194E+00 -0.0546
13 Ca(HSiO3)+ 0.24661E-08 -8.6080 0.21759E-08 -8.6624 0.88230E+00 -0.0544
14 Mg(HSiO3)+ 0.13283E-12 -12.8767 0.11719E-12 -12.9311 0.88230E+00 -0.0544
15 NaHSiO3,aq 0.18436E-08 -8.7343 0.18436E-08 -8.7343 0.10000E+01 0.0000
16 CH4,aq 0.10392E-04 -4.9833 0.10380E-04 -4.9838 0.99888E+00 -0.0005
26 CaCl+ 0.20252E-06 -6.6935 0.17868E-06 -6.7479 0.88230E+00 -0.0544
27 CaCl2,aq 0.12398E-10 -10.9066 0.12398E-10 -10.9066 0.10000E+01 0.0000
28 CaOH+ 0.23636E-03 -3.6264 0.20854E-03 -3.6808 0.88230E+00 -0.0544
30 HCl,aq 0.48349E-16 -16.3156 0.48349E-16 -16.3156 0.10000E+01 0.0000
35 FeCl+ 0.14756E-14 -14.8310 0.13019E-14 -14.8854 0.88230E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42209E-08 -8.3746 0.37241E-08 -8.4290 0.88230E+00 -0.0544
40 HFeO2- 0.21928E-04 -4.6590 0.19340E-04 -4.7136 0.88194E+00 -0.0546
41 FeO+ 0.60729E-18 -18.2166 0.53581E-18 -18.2710 0.88230E+00 -0.0544
43 FeO2- 0.25952E-10 -10.5858 0.22888E-10 -10.6404 0.88194E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77891E-02 -2.1085 0.77804E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.88094E-11 -11.0551 0.77725E-11 -11.1094 0.88230E+00 -0.0544
49 MgOH+ 0.10135E-06 -6.9942 0.89422E-07 -7.0486 0.88230E+00 -0.0544
50 NaCl,aq 0.74876E-08 -8.1257 0.74876E-08 -8.1257 0.10000E+01 0.0000
51 NaOH,aq 0.11428E-05 -5.9420 0.11428E-05 -5.9420 0.10000E+01 0.0000
53 OH- 0.73393E-02 -2.1343 0.64718E-02 -2.1890 0.88181E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3928E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1778367E-11 -.9590089E-02 -.9663254E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999672E+06 0.0000
3 Cl- 0.1774109E-03 0.1776209E-03 0.6295254E+01 7.9970
4 SO4-- 0.2680777E-30 -.1957662E-02 -.1879982E+03 -7.1579
5 HCO3- 0.1222171E-24 0.1039186E-04 0.6338866E+00 -13.1647
6 HS- 0.1465215E-04 0.1972315E-02 0.6520829E+02 6.9139
7 H4SiO4 0.1036664E-08 0.1130616E-06 0.1086361E-01 -8.9844
8 Ca++ 0.3495419E-02 0.3731980E-02 0.1495242E+03 20.9560
9 Mg++ 0.1060227E-06 0.2073831E-06 0.5040345E-02 16.4373
10 Fe++ 0.1881511E-10 0.2195192E-04 0.1225571E+01 12.6865
11 Na+ 0.3256595E-03 0.3268117E-03 0.7511020E+01 8.2607
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1067301E+01 -.9530489E-02 -.1056821E+01 -.9489994E-03
2 H2O 0.5542046E+02 0.5517861E+02 0.2380362E+00 0.3814644E-02
3 Cl- 0.1765171E-03 0.1765171E-03 0.4684031E-25 0.0000000E+00
4 SO4-- 0.9171663E-03 -.1945496E-02 0.3814405E-02 -.9517421E-03
5 HCO3- 0.1307000E-04 0.1032727E-04 0.0000000E+00 0.2742725E-05
6 HS- -.5605071E-03 0.1960057E-02 -.3472307E-02 0.9517421E-03
7 H4SiO4 0.3105370E+00 0.1123589E-06 0.3105369E+00 0.0000000E+00
8 Ca++ 0.4561440E-02 0.3708787E-02 0.8526524E-03 0.0000000E+00
9 Mg++ 0.4838056E+00 0.2060943E-06 0.4838054E+00 0.0000000E+00
10 Fe++ 0.4585255E-01 0.2181550E-04 0.4583074E-01 0.0000000E+00
11 Na+ 0.3247807E-03 0.3247807E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1943E-15 Mass of aqueous solution: 0.994092E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 42.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1590E-04 -4.798 0.2864E-03 -3.543 3.581 0.2724E-01
CO2,gas 0.3644E-32 -32.438 0.1604E-30 -30.795 0.2005E-26 0.1074E-28
CH4,gas 0.2743E-05 -5.562 0.4399E-04 -4.357 0.5500 0.8196E-02
H2,gas 0.3796E-02 -2.421 0.7668E-02 -2.115 95.87 9.472
H2S,gas 0.6673E-12 -12.176 0.2274E-10 -10.643 0.2843E-06 0.1542E-08
S2,gas 0.3950E-48 -48.403 0.2533E-46 -46.596 0.3167E-42 0.9793E-45
CO,gas 0.1312E-34 -34.882 0.3676E-33 -33.435 0.4596E-29 0.3253E-31
SO3,gas 0.2174E-81 -81.663 0.1741E-79 -79.759 0.2177E-75 0.5390E-78
SO2,gas 0.3038E-51 -51.517 0.1946E-49 -49.711 0.2433E-45 0.7531E-48
HCl,gas 0.4684E-25 -25.329 0.1708E-23 -23.768 0.2135E-19 0.1161E-21
andradite 0.2842E-03 -3.546 0.1444 -0.840 0.3030 0.3752E-01
brucite 0.1928E-01 -1.715 1.125 0.051 2.359 0.4749
lizardite 0.1548 -0.810 42.91 1.633 90.00 16.48
magnetite 0.1497E-01 -1.825 3.466 0.540 7.271 0.6666
troilite-low 0.3421E-03 -3.466 0.3007E-01 -1.522 0.6308E-01 0.6220E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4169E-02 0.4169E-01 0.7433 -1.509
CO2,gas 0.9553E-30 0.9553E-29 1.1563 -28.957
CH4,gas 0.7190E-03 0.7190E-02 1.2081 -2.061
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3440E-32 0.3440E-31 1.0000 -31.463
SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244
SO2,gas 0.7964E-49 0.7964E-48 1.0000 -48.099
HCl,gas 0.1228E-22 0.1228E-21 1.0000 -21.911
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000768 %
Solid products produced: Mass = 47.673381 g Volume = 17.669294 cm3
Porosity: 1.8351% V(tot) - V(min): 0.33031E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 42.4990000 g log = 1.6284
Original solution: 999.9993000 g
Original solution / Rock added: 23.53 (Water/Rock Ratio), log = 1.3716
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 42.4990000 g
New total amount of reactant added: 43.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3927E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 43.4990000
Water: Moles liquid = 0.5516E+02 kg liquid = 0.9936E+00
Moles total = 0.5542E+02 kg total = 0.9984E+00 Activity = 0.9999
Stoichiometric ionic strength = .4835824E-02 Osmotic coef. = 0.9512
True ionic strength = .1105000E-01
Chg. balance for total moles = -.3927E-13 Max. difference allowed = 0.1774E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17781E-11 -11.7500 0.15753E-11 -11.8026 0.88592E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17835E-03 -3.7487 0.15729E-03 -3.8033 0.88194E+00 -0.0546
4 SO4-- 0.26815E-30 -30.5716 0.17261E-30 -30.7629 0.64372E+00 -0.1913
5 HCO3- 0.12037E-24 -24.9195 0.10620E-24 -24.9739 0.88227E+00 -0.0544
6 HS- 0.14654E-04 -4.8340 0.12925E-04 -4.8886 0.88196E+00 -0.0545
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34945E-02 -2.4566 0.22424E-02 -2.6493 0.64171E+00 -0.1927
9 Mg++ 0.10599E-06 -6.9747 0.67918E-07 -7.1680 0.64077E+00 -0.1933
10 Fe++ 0.18810E-10 -10.7256 0.12057E-10 -10.9188 0.64098E+00 -0.1932
11 Na+ 0.32959E-03 -3.4820 0.29062E-03 -3.5367 0.88174E+00 -0.0547
12 HSiO3- 0.10773E-06 -6.9677 0.95012E-07 -7.0222 0.88194E+00 -0.0546
13 Ca(HSiO3)+ 0.24658E-08 -8.6080 0.21756E-08 -8.6624 0.88229E+00 -0.0544
14 Mg(HSiO3)+ 0.13281E-12 -12.8768 0.11717E-12 -12.9312 0.88229E+00 -0.0544
15 NaHSiO3,aq 0.18662E-08 -8.7290 0.18662E-08 -8.7290 0.10000E+01 0.0000
16 CH4,aq 0.10234E-04 -4.9900 0.10222E-04 -4.9905 0.99888E+00 -0.0005
26 CaCl+ 0.20353E-06 -6.6914 0.17957E-06 -6.7458 0.88229E+00 -0.0544
27 CaCl2,aq 0.12526E-10 -10.9022 0.12526E-10 -10.9022 0.10000E+01 0.0000
28 CaOH+ 0.23632E-03 -3.6265 0.20851E-03 -3.6809 0.88229E+00 -0.0544
30 HCl,aq 0.48597E-16 -16.3134 0.48597E-16 -16.3134 0.10000E+01 0.0000
35 FeCl+ 0.14830E-14 -14.8289 0.13085E-14 -14.8832 0.88229E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42203E-08 -8.3747 0.37236E-08 -8.4290 0.88229E+00 -0.0544
40 HFeO2- 0.21932E-04 -4.6589 0.19342E-04 -4.7135 0.88194E+00 -0.0546
41 FeO+ 0.60721E-18 -18.2167 0.53573E-18 -18.2711 0.88229E+00 -0.0544
43 FeO2- 0.25955E-10 -10.5858 0.22891E-10 -10.6403 0.88194E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77892E-02 -2.1085 0.77804E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.88534E-11 -11.0529 0.78113E-11 -11.1073 0.88229E+00 -0.0544
49 MgOH+ 0.10134E-06 -6.9942 0.89409E-07 -7.0486 0.88229E+00 -0.0544
50 NaCl,aq 0.76181E-08 -8.1182 0.76181E-08 -8.1182 0.10000E+01 0.0000
51 NaOH,aq 0.11568E-05 -5.9367 0.11568E-05 -5.9367 0.10000E+01 0.0000
53 OH- 0.73404E-02 -2.1343 0.64728E-02 -2.1889 0.88180E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3964E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1778120E-11 -.9591190E-02 -.9664363E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999672E+06 0.0000
3 Cl- 0.1783485E-03 0.1785596E-03 0.6328523E+01 7.9993
4 SO4-- 0.2681467E-30 -.1957526E-02 -.1879851E+03 -7.1576
5 HCO3- 0.1203679E-24 0.1023355E-04 0.6242303E+00 -13.1712
6 HS- 0.1465427E-04 0.1972180E-02 0.6520384E+02 6.9141
7 H4SiO4 0.1036664E-08 0.1130997E-06 0.1086728E-01 -8.9844
8 Ca++ 0.3494484E-02 0.3731013E-02 0.1494854E+03 20.9560
9 Mg++ 0.1059942E-06 0.2073406E-06 0.5039311E-02 16.4373
10 Fe++ 0.1881012E-10 0.2195525E-04 0.1225757E+01 12.6865
11 Na+ 0.3295936E-03 0.3307599E-03 0.7601760E+01 8.2660
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1092414E+01 -.9530189E-02 -.1081864E+01 -.1020554E-02
2 H2O 0.5541841E+02 0.5517054E+02 0.2437706E+00 0.4102222E-02
3 Cl- 0.1774240E-03 0.1774240E-03 0.5063019E-25 0.0000000E+00
4 SO4-- 0.9381471E-03 -.1945076E-02 0.3906678E-02 -.1023455E-02
5 HCO3- 0.1307000E-04 0.1016847E-04 0.0000000E+00 0.2901533E-05
6 HS- -.5736958E-03 0.1959637E-02 -.3556788E-02 0.1023455E-02
7 H4SiO4 0.3178439E+00 0.1123804E-06 0.3178438E+00 0.0000000E+00
8 Ca++ 0.4668430E-02 0.3707284E-02 0.9611459E-03 0.0000000E+00
9 Mg++ 0.4951895E+00 0.2060219E-06 0.4951893E+00 0.0000000E+00
10 Fe++ 0.4693146E-01 0.2181561E-04 0.4690964E-01 0.0000000E+00
11 Na+ 0.3286563E-03 0.3286563E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.4163E-16 Mass of aqueous solution: 0.993946E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 43.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1711E-04 -4.767 0.3081E-03 -3.511 3.582 0.2929E-01
CO2,gas 0.3855E-32 -32.414 0.1696E-30 -30.770 0.1972E-26 0.1138E-28
CH4,gas 0.2902E-05 -5.537 0.4654E-04 -4.332 0.5411 0.8679E-02
H2,gas 0.4082E-02 -2.389 0.8246E-02 -2.084 95.88 10.19
H2S,gas 0.7176E-12 -12.144 0.2446E-10 -10.612 0.2844E-06 0.1658E-08
S2,gas 0.4248E-48 -48.372 0.2724E-46 -46.565 0.3167E-42 0.1053E-44
CO,gas 0.1390E-34 -34.857 0.3893E-33 -33.410 0.4526E-29 0.3445E-31
SO3,gas 0.2338E-81 -81.631 0.1872E-79 -79.728 0.2177E-75 0.5796E-78
SO2,gas 0.3267E-51 -51.486 0.2093E-49 -49.679 0.2433E-45 0.8099E-48
HCl,gas 0.5063E-25 -25.296 0.1846E-23 -23.734 0.2146E-19 0.1255E-21
andradite 0.3204E-03 -3.494 0.1628 -0.788 0.3336 0.4230E-01
brucite 0.1987E-01 -1.702 1.159 0.064 2.374 0.4893
lizardite 0.1584 -0.800 43.91 1.643 89.97 16.87
magnetite 0.1531E-01 -1.815 3.543 0.549 7.261 0.6814
troilite-low 0.3499E-03 -3.456 0.3076E-01 -1.512 0.6303E-01 0.6361E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4170E-02 0.4170E-01 0.7432 -1.509
CO2,gas 0.9397E-30 0.9397E-29 1.1575 -28.964
CH4,gas 0.7073E-03 0.7073E-02 1.2093 -2.068
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3388E-32 0.3388E-31 1.0000 -31.470
SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244
SO2,gas 0.7964E-49 0.7964E-48 1.0000 -48.099
HCl,gas 0.1234E-22 0.1234E-21 1.0000 -21.909
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000825 %
Solid products produced: Mass = 48.801087 g Volume = 18.086636 cm3
Porosity: 1.7009% V(tot) - V(min): 0.31296E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 43.4990000 g log = 1.6385
Original solution: 999.9993000 g
Original solution / Rock added: 22.99 (Water/Rock Ratio), log = 1.3615
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.17570E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 43.4990000 g
New total amount of reactant added: 44.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3946E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 44.4990000
Water: Moles liquid = 0.5515E+02 kg liquid = 0.9935E+00
Moles total = 0.5542E+02 kg total = 0.9983E+00 Activity = 0.9999
Stoichiometric ionic strength = .4836462E-02 Osmotic coef. = 0.9512
True ionic strength = .1105109E-01
Chg. balance for total moles = -.3946E-13 Max. difference allowed = 0.1783E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17779E-11 -11.7501 0.15751E-11 -11.8027 0.88592E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.17929E-03 -3.7465 0.15812E-03 -3.8010 0.88193E+00 -0.0546
4 SO4-- 0.26822E-30 -30.5715 0.17265E-30 -30.7628 0.64371E+00 -0.1913
5 HCO3- 0.11858E-24 -24.9260 0.10462E-24 -24.9804 0.88226E+00 -0.0544
6 HS- 0.14656E-04 -4.8340 0.12926E-04 -4.8885 0.88196E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34935E-02 -2.4567 0.22418E-02 -2.6494 0.64170E+00 -0.1927
9 Mg++ 0.10597E-06 -6.9748 0.67898E-07 -7.1681 0.64076E+00 -0.1933
10 Fe++ 0.18805E-10 -10.7257 0.12053E-10 -10.9189 0.64096E+00 -0.1932
11 Na+ 0.33353E-03 -3.4769 0.29408E-03 -3.5315 0.88174E+00 -0.0547
12 HSiO3- 0.10775E-06 -6.9676 0.95025E-07 -7.0222 0.88193E+00 -0.0546
13 Ca(HSiO3)+ 0.24655E-08 -8.6081 0.21752E-08 -8.6625 0.88229E+00 -0.0544
14 Mg(HSiO3)+ 0.13279E-12 -12.8768 0.11716E-12 -12.9312 0.88229E+00 -0.0544
15 NaHSiO3,aq 0.18887E-08 -8.7238 0.18887E-08 -8.7238 0.10000E+01 0.0000
16 CH4,aq 0.10080E-04 -4.9965 0.10069E-04 -4.9970 0.99888E+00 -0.0005
26 CaCl+ 0.20454E-06 -6.6892 0.18047E-06 -6.7436 0.88229E+00 -0.0544
27 CaCl2,aq 0.12654E-10 -10.8978 0.12654E-10 -10.8978 0.10000E+01 0.0000
28 CaOH+ 0.23629E-03 -3.6266 0.20848E-03 -3.6809 0.88229E+00 -0.0544
30 HCl,aq 0.48845E-16 -16.3112 0.48845E-16 -16.3112 0.10000E+01 0.0000
35 FeCl+ 0.14904E-14 -14.8267 0.13150E-14 -14.8811 0.88229E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42198E-08 -8.3747 0.37231E-08 -8.4291 0.88229E+00 -0.0544
40 HFeO2- 0.21935E-04 -4.6589 0.19345E-04 -4.7134 0.88193E+00 -0.0546
41 FeO+ 0.60712E-18 -18.2167 0.53566E-18 -18.2711 0.88229E+00 -0.0544
43 FeO2- 0.25959E-10 -10.5857 0.22894E-10 -10.6403 0.88193E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77893E-02 -2.1085 0.77805E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.88974E-11 -11.0507 0.78501E-11 -11.1051 0.88229E+00 -0.0544
49 MgOH+ 0.10132E-06 -6.9943 0.89396E-07 -7.0487 0.88229E+00 -0.0544
50 NaCl,aq 0.77495E-08 -8.1107 0.77495E-08 -8.1107 0.10000E+01 0.0000
51 NaOH,aq 0.11708E-05 -5.9315 0.11708E-05 -5.9315 0.10000E+01 0.0000
53 OH- 0.73415E-02 -2.1342 0.64737E-02 -2.1888 0.88180E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3924E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1777872E-11 -.9592292E-02 -.9665472E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999671E+06 0.0000
3 Cl- 0.1792863E-03 0.1794986E-03 0.6361802E+01 8.0017
4 SO4-- 0.2682162E-30 -.1957394E-02 -.1879724E+03 -7.1574
5 HCO3- 0.1185773E-24 0.1008026E-04 0.6148793E+00 -13.1777
6 HS- 0.1465639E-04 0.1972050E-02 0.6519953E+02 6.9142
7 H4SiO4 0.1036664E-08 0.1131379E-06 0.1087094E-01 -8.9844
8 Ca++ 0.3493548E-02 0.3730046E-02 0.1494467E+03 20.9560
9 Mg++ 0.1059657E-06 0.2072981E-06 0.5038277E-02 16.4373
10 Fe++ 0.1880513E-10 0.2195858E-04 0.1225943E+01 12.6865
11 Na+ 0.3335289E-03 0.3347093E-03 0.7692527E+01 8.2712
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1117528E+01 -.9529889E-02 -.1106906E+01 -.1092109E-02
2 H2O 0.5541636E+02 0.5516246E+02 0.2495050E+00 0.4389798E-02
3 Cl- 0.1783309E-03 0.1783309E-03 0.5445631E-25 0.0000000E+00
4 SO4-- 0.9591279E-03 -.1944660E-02 0.3998951E-02 -.1095164E-02
5 HCO3- 0.1307000E-04 0.1001468E-04 0.0000000E+00 0.3055320E-05
6 HS- -.5868845E-03 0.1959221E-02 -.3641269E-02 0.1095164E-02
7 H4SiO4 0.3251508E+00 0.1124019E-06 0.3251507E+00 0.0000000E+00
8 Ca++ 0.4775420E-02 0.3705780E-02 0.1069639E-02 0.0000000E+00
9 Mg++ 0.5065734E+00 0.2059495E-06 0.5065732E+00 0.0000000E+00
10 Fe++ 0.4801037E-01 0.2181573E-04 0.4798855E-01 0.0000000E+00
11 Na+ 0.3325319E-03 0.3325319E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.9714E-16 Mass of aqueous solution: 0.993801E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 44.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1831E-04 -4.737 0.3297E-03 -3.482 3.583 0.3134E-01
CO2,gas 0.4059E-32 -32.392 0.1786E-30 -30.748 0.1941E-26 0.1199E-28
CH4,gas 0.3055E-05 -5.515 0.4901E-04 -4.310 0.5325 0.9148E-02
H2,gas 0.4368E-02 -2.360 0.8824E-02 -2.054 95.88 10.90
H2S,gas 0.7679E-12 -12.115 0.2617E-10 -10.582 0.2844E-06 0.1774E-08
S2,gas 0.4546E-48 -48.342 0.2915E-46 -46.535 0.3167E-42 0.1127E-44
CO,gas 0.1465E-34 -34.834 0.4103E-33 -33.387 0.4458E-29 0.3631E-31
SO3,gas 0.2502E-81 -81.602 0.2003E-79 -79.698 0.2177E-75 0.6203E-78
SO2,gas 0.3496E-51 -51.456 0.2239E-49 -49.650 0.2433E-45 0.8666E-48
HCl,gas 0.5446E-25 -25.264 0.1985E-23 -23.702 0.2157E-19 0.1350E-21
andradite 0.3565E-03 -3.448 0.1812 -0.742 0.3629 0.4707E-01
brucite 0.2045E-01 -1.689 1.193 0.077 2.389 0.5038
lizardite 0.1620 -0.790 44.90 1.652 89.93 17.25
magnetite 0.1564E-01 -1.806 3.620 0.559 7.251 0.6962
troilite-low 0.3577E-03 -3.447 0.3144E-01 -1.502 0.6297E-01 0.6503E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4171E-02 0.4171E-01 0.7431 -1.509
CO2,gas 0.9246E-30 0.9246E-29 1.1587 -28.970
CH4,gas 0.6960E-03 0.6960E-02 1.2106 -2.074
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985
CO,gas 0.3337E-32 0.3337E-31 1.0000 -31.477
SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244
SO2,gas 0.7964E-49 0.7964E-48 1.0000 -48.099
HCl,gas 0.1241E-22 0.1241E-21 1.0000 -21.906
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000882 %
Solid products produced: Mass = 49.928792 g Volume = 18.503978 cm3
Porosity: 1.5725% V(tot) - V(min): 0.29562E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 44.4990000 g log = 1.6484
Original solution: 999.9993000 g
Original solution / Rock added: 22.47 (Water/Rock Ratio), log = 1.3516
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.29081E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 44.4990000 g
New total amount of reactant added: 45.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3944E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 45.4990000
Water: Moles liquid = 0.5514E+02 kg liquid = 0.9933E+00
Moles total = 0.5541E+02 kg total = 0.9983E+00 Activity = 0.9999
Stoichiometric ionic strength = .4837098E-02 Osmotic coef. = 0.9512
True ionic strength = .1105219E-01
Chg. balance for total moles = -.3944E-13 Max. difference allowed = 0.1792E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17776E-11 -11.7502 0.15748E-11 -11.8028 0.88592E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18022E-03 -3.7442 0.15894E-03 -3.7988 0.88193E+00 -0.0546
4 SO4-- 0.26829E-30 -30.5714 0.17270E-30 -30.7627 0.64370E+00 -0.1913
5 HCO3- 0.11684E-24 -24.9324 0.10309E-24 -24.9868 0.88226E+00 -0.0544
6 HS- 0.14659E-04 -4.8339 0.12928E-04 -4.8885 0.88195E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34926E-02 -2.4568 0.22412E-02 -2.6495 0.64168E+00 -0.1927
9 Mg++ 0.10594E-06 -6.9750 0.67879E-07 -7.1683 0.64074E+00 -0.1933
10 Fe++ 0.18800E-10 -10.7258 0.12050E-10 -10.9190 0.64095E+00 -0.1932
11 Na+ 0.33747E-03 -3.4718 0.29755E-03 -3.5264 0.88173E+00 -0.0547
12 HSiO3- 0.10776E-06 -6.9675 0.95039E-07 -7.0221 0.88193E+00 -0.0546
13 Ca(HSiO3)+ 0.24651E-08 -8.6082 0.21749E-08 -8.6626 0.88228E+00 -0.0544
14 Mg(HSiO3)+ 0.13277E-12 -12.8769 0.11714E-12 -12.9313 0.88228E+00 -0.0544
15 NaHSiO3,aq 0.19113E-08 -8.7187 0.19113E-08 -8.7187 0.10000E+01 0.0000
16 CH4,aq 0.99317E-05 -5.0030 0.99206E-05 -5.0035 0.99888E+00 -0.0005
26 CaCl+ 0.20555E-06 -6.6871 0.18136E-06 -6.7415 0.88228E+00 -0.0544
27 CaCl2,aq 0.12783E-10 -10.8934 0.12783E-10 -10.8934 0.10000E+01 0.0000
28 CaOH+ 0.23626E-03 -3.6266 0.20845E-03 -3.6810 0.88228E+00 -0.0544
30 HCl,aq 0.49093E-16 -16.3090 0.49093E-16 -16.3090 0.10000E+01 0.0000
35 FeCl+ 0.14978E-14 -14.8246 0.13215E-14 -14.8789 0.88228E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42192E-08 -8.3748 0.37225E-08 -8.4292 0.88228E+00 -0.0544
40 HFeO2- 0.21938E-04 -4.6588 0.19348E-04 -4.7134 0.88193E+00 -0.0546
41 FeO+ 0.60704E-18 -18.2168 0.53558E-18 -18.2712 0.88228E+00 -0.0544
43 FeO2- 0.25963E-10 -10.5856 0.22897E-10 -10.6402 0.88193E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77893E-02 -2.1085 0.77806E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.89414E-11 -11.0486 0.78889E-11 -11.1030 0.88228E+00 -0.0544
49 MgOH+ 0.10131E-06 -6.9944 0.89384E-07 -7.0487 0.88228E+00 -0.0544
50 NaCl,aq 0.78819E-08 -8.1034 0.78819E-08 -8.1034 0.10000E+01 0.0000
51 NaOH,aq 0.11848E-05 -5.9264 0.11848E-05 -5.9264 0.10000E+01 0.0000
53 OH- 0.73425E-02 -2.1342 0.64746E-02 -2.1888 0.88180E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3992E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1777624E-11 -.9593393E-02 -.9666581E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999670E+06 0.0000
3 Cl- 0.1802244E-03 0.1804379E-03 0.6395091E+01 8.0040
4 SO4-- 0.2682861E-30 -.1957265E-02 -.1879600E+03 -7.1572
5 HCO3- 0.1168426E-24 0.9931724E-05 0.6058190E+00 -13.1840
6 HS- 0.1465852E-04 0.1971924E-02 0.6519535E+02 6.9143
7 H4SiO4 0.1036664E-08 0.1131761E-06 0.1087461E-01 -8.9844
8 Ca++ 0.3492612E-02 0.3729079E-02 0.1494079E+03 20.9560
9 Mg++ 0.1059372E-06 0.2072556E-06 0.5037242E-02 16.4373
10 Fe++ 0.1880014E-10 0.2196191E-04 0.1226129E+01 12.6865
11 Na+ 0.3374653E-03 0.3386599E-03 0.7783321E+01 8.2763
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1142642E+01 -.9529588E-02 -.1131949E+01 -.1163664E-02
2 H2O 0.5541431E+02 0.5515439E+02 0.2552394E+00 0.4677372E-02
3 Cl- 0.1792378E-03 0.1792378E-03 0.5831868E-25 0.0000000E+00
4 SO4-- 0.9801087E-03 -.1944248E-02 0.4091225E-02 -.1166868E-02
5 HCO3- 0.1307000E-04 0.9865669E-05 0.0000000E+00 0.3204331E-05
6 HS- -.6000732E-03 0.1958809E-02 -.3725751E-02 0.1166868E-02
7 H4SiO4 0.3324577E+00 0.1124234E-06 0.3324576E+00 0.0000000E+00
8 Ca++ 0.4882410E-02 0.3704277E-02 0.1178133E-02 0.0000000E+00
9 Mg++ 0.5179574E+00 0.2058771E-06 0.5179572E+00 0.0000000E+00
10 Fe++ 0.4908928E-01 0.2181585E-04 0.4906746E-01 0.0000000E+00
11 Na+ 0.3364075E-03 0.3364075E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.3608E-15 Mass of aqueous solution: 0.993656E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 45.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.1951E-04 -4.710 0.3514E-03 -3.454 3.584 0.3339E-01
CO2,gas 0.4257E-32 -32.371 0.1873E-30 -30.727 0.1911E-26 0.1259E-28
CH4,gas 0.3204E-05 -5.494 0.5140E-04 -4.289 0.5242 0.9603E-02
H2,gas 0.4655E-02 -2.332 0.9402E-02 -2.027 95.89 11.61
H2S,gas 0.8182E-12 -12.087 0.2789E-10 -10.555 0.2844E-06 0.1890E-08
S2,gas 0.4843E-48 -48.315 0.3106E-46 -46.508 0.3167E-42 0.1201E-44
CO,gas 0.1538E-34 -34.813 0.4307E-33 -33.366 0.4393E-29 0.3812E-31
SO3,gas 0.2666E-81 -81.574 0.2134E-79 -79.671 0.2177E-75 0.6609E-78
SO2,gas 0.3725E-51 -51.429 0.2386E-49 -49.622 0.2433E-45 0.9233E-48
HCl,gas 0.5832E-25 -25.234 0.2126E-23 -23.672 0.2169E-19 0.1446E-21
andradite 0.3927E-03 -3.406 0.1996 -0.700 0.3909 0.5185E-01
brucite 0.2104E-01 -1.677 1.227 0.089 2.403 0.5182
lizardite 0.1656 -0.781 45.90 1.662 89.90 17.63
magnetite 0.1597E-01 -1.797 3.698 0.568 7.242 0.7111
troilite-low 0.3655E-03 -3.437 0.3213E-01 -1.493 0.6292E-01 0.6645E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4171E-02 0.4171E-01 0.7429 -1.509
CO2,gas 0.9100E-30 0.9100E-29 1.1598 -28.977
CH4,gas 0.6851E-03 0.6851E-02 1.2118 -2.081
H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3288E-32 0.3288E-31 1.0000 -31.483
SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244
SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099
HCl,gas 0.1247E-22 0.1247E-21 1.0000 -21.904
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000939 %
Solid products produced: Mass = 51.056497 g Volume = 18.921320 cm3
Porosity: 1.4494% V(tot) - V(min): 0.27828E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 45.4990000 g log = 1.6580
Original solution: 999.9993000 g
Original solution / Rock added: 21.98 (Water/Rock Ratio), log = 1.3420
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 45.4990000 g
New total amount of reactant added: 46.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3941E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 46.4990000
Water: Moles liquid = 0.5513E+02 kg liquid = 0.9932E+00
Moles total = 0.5541E+02 kg total = 0.9983E+00 Activity = 0.9999
Stoichiometric ionic strength = .4837730E-02 Osmotic coef. = 0.9512
True ionic strength = .1105329E-01
Chg. balance for total moles = -.3941E-13 Max. difference allowed = 0.1801E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17774E-11 -11.7502 0.15746E-11 -11.8028 0.88591E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18116E-03 -3.7419 0.15977E-03 -3.7965 0.88192E+00 -0.0546
4 SO4-- 0.26836E-30 -30.5713 0.17274E-30 -30.7626 0.64369E+00 -0.1913
5 HCO3- 0.11516E-24 -24.9387 0.10160E-24 -24.9931 0.88225E+00 -0.0544
6 HS- 0.14661E-04 -4.8338 0.12930E-04 -4.8884 0.88195E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34917E-02 -2.4570 0.22405E-02 -2.6497 0.64167E+00 -0.1927
9 Mg++ 0.10591E-06 -6.9751 0.67859E-07 -7.1684 0.64073E+00 -0.1933
10 Fe++ 0.18795E-10 -10.7260 0.12047E-10 -10.9191 0.64094E+00 -0.1932
11 Na+ 0.34140E-03 -3.4667 0.30102E-03 -3.5214 0.88173E+00 -0.0547
12 HSiO3- 0.10778E-06 -6.9675 0.95053E-07 -7.0220 0.88192E+00 -0.0546
13 Ca(HSiO3)+ 0.24648E-08 -8.6082 0.21746E-08 -8.6626 0.88228E+00 -0.0544
14 Mg(HSiO3)+ 0.13275E-12 -12.8770 0.11712E-12 -12.9314 0.88228E+00 -0.0544
15 NaHSiO3,aq 0.19338E-08 -8.7136 0.19338E-08 -8.7136 0.10000E+01 0.0000
16 CH4,aq 0.97877E-05 -5.0093 0.97768E-05 -5.0098 0.99888E+00 -0.0005
26 CaCl+ 0.20657E-06 -6.6849 0.18225E-06 -6.7393 0.88228E+00 -0.0544
27 CaCl2,aq 0.12913E-10 -10.8890 0.12913E-10 -10.8890 0.10000E+01 0.0000
28 CaOH+ 0.23623E-03 -3.6267 0.20842E-03 -3.6811 0.88228E+00 -0.0544
30 HCl,aq 0.49342E-16 -16.3068 0.49342E-16 -16.3068 0.10000E+01 0.0000
35 FeCl+ 0.15051E-14 -14.8224 0.13279E-14 -14.8768 0.88228E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42186E-08 -8.3748 0.37220E-08 -8.4292 0.88228E+00 -0.0544
40 HFeO2- 0.21942E-04 -4.6587 0.19351E-04 -4.7133 0.88192E+00 -0.0546
41 FeO+ 0.60695E-18 -18.2168 0.53550E-18 -18.2712 0.88228E+00 -0.0544
43 FeO2- 0.25967E-10 -10.5856 0.22901E-10 -10.6402 0.88192E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77894E-02 -2.1085 0.77807E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.89854E-11 -11.0465 0.79276E-11 -11.1009 0.88228E+00 -0.0544
49 MgOH+ 0.10130E-06 -6.9944 0.89371E-07 -7.0488 0.88228E+00 -0.0544
50 NaCl,aq 0.80153E-08 -8.0961 0.80153E-08 -8.0961 0.10000E+01 0.0000
51 NaOH,aq 0.11988E-05 -5.9213 0.11988E-05 -5.9213 0.10000E+01 0.0000
53 OH- 0.73436E-02 -2.1341 0.64756E-02 -2.1887 0.88179E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3995E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1777376E-11 -.9594494E-02 -.9667689E+01 0.0000
2 H2O 0.1000000E+01 0.5552367E+02 0.9999669E+06 0.0000
3 Cl- 0.1811628E-03 0.1813774E-03 0.6428389E+01 8.0063
4 SO4-- 0.2683565E-30 -.1957141E-02 -.1879481E+03 -7.1570
5 HCO3- 0.1151610E-24 0.9787727E-05 0.5970354E+00 -13.1903
6 HS- 0.1466065E-04 0.1971802E-02 0.6519131E+02 6.9144
7 H4SiO4 0.1036664E-08 0.1132144E-06 0.1087829E-01 -8.9844
8 Ca++ 0.3491676E-02 0.3728111E-02 0.1493691E+03 20.9560
9 Mg++ 0.1059087E-06 0.2072130E-06 0.5036208E-02 16.4373
10 Fe++ 0.1879514E-10 0.2196524E-04 0.1226314E+01 12.6865
11 Na+ 0.3414029E-03 0.3426116E-03 0.7874141E+01 8.2814
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1167756E+01 -.9529287E-02 -.1156991E+01 -.1235220E-02
2 H2O 0.5541226E+02 0.5514632E+02 0.2609738E+00 0.4964944E-02
3 Cl- 0.1801447E-03 0.1801447E-03 0.6221729E-25 0.0000000E+00
4 SO4-- 0.1001089E-02 -.1943840E-02 0.4183498E-02 -.1238569E-02
5 HCO3- 0.1307000E-04 0.9721207E-05 0.0000000E+00 0.3348793E-05
6 HS- -.6132620E-03 0.1958401E-02 -.3810232E-02 0.1238569E-02
7 H4SiO4 0.3397647E+00 0.1124449E-06 0.3397646E+00 0.0000000E+00
8 Ca++ 0.4989400E-02 0.3702774E-02 0.1286626E-02 0.0000000E+00
9 Mg++ 0.5293413E+00 0.2058047E-06 0.5293411E+00 0.0000000E+00
10 Fe++ 0.5016819E-01 0.2181596E-04 0.5014637E-01 0.0000000E+00
11 Na+ 0.3402831E-03 0.3402831E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.9714E-16 Mass of aqueous solution: 0.993510E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 46.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2071E-04 -4.684 0.3731E-03 -3.428 3.584 0.3544E-01
CO2,gas 0.4448E-32 -32.352 0.1958E-30 -30.708 0.1881E-26 0.1317E-28
CH4,gas 0.3349E-05 -5.475 0.5371E-04 -4.270 0.5161 0.1004E-01
H2,gas 0.4941E-02 -2.306 0.9981E-02 -2.001 95.90 12.33
H2S,gas 0.8685E-12 -12.061 0.2960E-10 -10.529 0.2844E-06 0.2007E-08
S2,gas 0.5141E-48 -48.289 0.3296E-46 -46.482 0.3167E-42 0.1274E-44
CO,gas 0.1609E-34 -34.794 0.4506E-33 -33.346 0.4329E-29 0.3988E-31
SO3,gas 0.2830E-81 -81.548 0.2266E-79 -79.645 0.2177E-75 0.7015E-78
SO2,gas 0.3954E-51 -51.403 0.2533E-49 -49.596 0.2434E-45 0.9801E-48
HCl,gas 0.6222E-25 -25.206 0.2268E-23 -23.644 0.2180E-19 0.1542E-21
andradite 0.4289E-03 -3.368 0.2179 -0.662 0.4176 0.5662E-01
brucite 0.2162E-01 -1.665 1.261 0.101 2.417 0.5327
lizardite 0.1692 -0.771 46.90 1.671 89.87 18.02
magnetite 0.1631E-01 -1.788 3.775 0.577 7.233 0.7259
troilite-low 0.3733E-03 -3.428 0.3281E-01 -1.484 0.6288E-01 0.6786E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4172E-02 0.4172E-01 0.7428 -1.509
CO2,gas 0.8959E-30 0.8959E-29 1.1610 -28.983
CH4,gas 0.6745E-03 0.6745E-02 1.2129 -2.087
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3240E-32 0.3240E-31 1.0000 -31.489
SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244
SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099
HCl,gas 0.1253E-22 0.1253E-21 1.0000 -21.902
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.000995 %
Solid products produced: Mass = 52.184203 g Volume = 19.338662 cm3
Porosity: 1.3313% V(tot) - V(min): 0.26094E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 46.4990000 g log = 1.6674
Original solution: 999.9993000 g
Original solution / Rock added: 21.51 (Water/Rock Ratio), log = 1.3326
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.16964E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 46.4990000 g
New total amount of reactant added: 47.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3938E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 47.4990000
Water: Moles liquid = 0.5512E+02 kg liquid = 0.9931E+00
Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999
Stoichiometric ionic strength = .4838359E-02 Osmotic coef. = 0.9512
True ionic strength = .1105439E-01
Chg. balance for total moles = -.3938E-13 Max. difference allowed = 0.1811E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17771E-11 -11.7503 0.15744E-11 -11.8029 0.88591E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18210E-03 -3.7397 0.16060E-03 -3.7943 0.88192E+00 -0.0546
4 SO4-- 0.26843E-30 -30.5712 0.17278E-30 -30.7625 0.64367E+00 -0.1913
5 HCO3- 0.11353E-24 -24.9449 0.10016E-24 -24.9993 0.88225E+00 -0.0544
6 HS- 0.14663E-04 -4.8338 0.12932E-04 -4.8883 0.88195E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34907E-02 -2.4571 0.22399E-02 -2.6498 0.64166E+00 -0.1927
9 Mg++ 0.10588E-06 -6.9752 0.67840E-07 -7.1685 0.64072E+00 -0.1933
10 Fe++ 0.18790E-10 -10.7261 0.12043E-10 -10.9193 0.64093E+00 -0.1932
11 Na+ 0.34534E-03 -3.4618 0.30450E-03 -3.5164 0.88172E+00 -0.0547
12 HSiO3- 0.10779E-06 -6.9674 0.95066E-07 -7.0220 0.88192E+00 -0.0546
13 Ca(HSiO3)+ 0.24644E-08 -8.6083 0.21743E-08 -8.6627 0.88228E+00 -0.0544
14 Mg(HSiO3)+ 0.13273E-12 -12.8770 0.11711E-12 -12.9314 0.88228E+00 -0.0544
15 NaHSiO3,aq 0.19564E-08 -8.7085 0.19564E-08 -8.7085 0.10000E+01 0.0000
16 CH4,aq 0.96481E-05 -5.0156 0.96372E-05 -5.0160 0.99888E+00 -0.0005
26 CaCl+ 0.20758E-06 -6.6828 0.18314E-06 -6.7372 0.88228E+00 -0.0544
27 CaCl2,aq 0.13043E-10 -10.8846 0.13043E-10 -10.8846 0.10000E+01 0.0000
28 CaOH+ 0.23619E-03 -3.6267 0.20839E-03 -3.6811 0.88228E+00 -0.0544
30 HCl,aq 0.49590E-16 -16.3046 0.49590E-16 -16.3046 0.10000E+01 0.0000
35 FeCl+ 0.15125E-14 -14.8203 0.13344E-14 -14.8747 0.88228E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42181E-08 -8.3749 0.37215E-08 -8.4293 0.88228E+00 -0.0544
40 HFeO2- 0.21945E-04 -4.6587 0.19354E-04 -4.7132 0.88192E+00 -0.0546
41 FeO+ 0.60686E-18 -18.2169 0.53542E-18 -18.2713 0.88228E+00 -0.0544
43 FeO2- 0.25971E-10 -10.5855 0.22904E-10 -10.6401 0.88192E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77895E-02 -2.1085 0.77808E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.90294E-11 -11.0443 0.79664E-11 -11.0987 0.88228E+00 -0.0544
49 MgOH+ 0.10128E-06 -6.9945 0.89358E-07 -7.0489 0.88228E+00 -0.0544
50 NaCl,aq 0.81497E-08 -8.0889 0.81497E-08 -8.0889 0.10000E+01 0.0000
51 NaOH,aq 0.12128E-05 -5.9162 0.12128E-05 -5.9162 0.10000E+01 0.0000
53 OH- 0.73447E-02 -2.1340 0.64765E-02 -2.1887 0.88179E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3978E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1777129E-11 -.9595595E-02 -.9668798E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999668E+06 0.0000
3 Cl- 0.1821015E-03 0.1823172E-03 0.6461697E+01 8.0086
4 SO4-- 0.2684273E-30 -.1957021E-02 -.1879365E+03 -7.1567
5 HCO3- 0.1135300E-24 0.9648054E-05 0.5885155E+00 -13.1964
6 HS- 0.1466278E-04 0.1971684E-02 0.6518738E+02 6.9146
7 H4SiO4 0.1036664E-08 0.1132526E-06 0.1088196E-01 -8.9844
8 Ca++ 0.3490740E-02 0.3727143E-02 0.1493303E+03 20.9560
9 Mg++ 0.1058802E-06 0.2071705E-06 0.5035173E-02 16.4373
10 Fe++ 0.1879014E-10 0.2196857E-04 0.1226500E+01 12.6865
11 Na+ 0.3453416E-03 0.3465645E-03 0.7964988E+01 8.2865
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1192870E+01 -.9528985E-02 -.1182034E+01 -.1306777E-02
2 H2O 0.5541021E+02 0.5513825E+02 0.2667082E+00 0.5252514E-02
3 Cl- 0.1810516E-03 0.1810516E-03 0.6615214E-25 0.0000000E+00
4 SO4-- 0.1022070E-02 -.1943435E-02 0.4275772E-02 -.1310266E-02
5 HCO3- 0.1307000E-04 0.9581080E-05 0.0000000E+00 0.3488920E-05
6 HS- -.6264507E-03 0.1957997E-02 -.3894713E-02 0.1310266E-02
7 H4SiO4 0.3470716E+00 0.1124664E-06 0.3470715E+00 0.0000000E+00
8 Ca++ 0.5096390E-02 0.3701271E-02 0.1395119E-02 0.0000000E+00
9 Mg++ 0.5407252E+00 0.2057324E-06 0.5407250E+00 0.0000000E+00
10 Fe++ 0.5124710E-01 0.2181607E-04 0.5122528E-01 0.0000000E+00
11 Na+ 0.3441587E-03 0.3441587E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.5551E-16 Mass of aqueous solution: 0.993365E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 47.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2192E-04 -4.659 0.3947E-03 -3.404 3.585 0.3748E-01
CO2,gas 0.4634E-32 -32.334 0.2039E-30 -30.690 0.1852E-26 0.1373E-28
CH4,gas 0.3489E-05 -5.457 0.5596E-04 -4.252 0.5083 0.1047E-01
H2,gas 0.5227E-02 -2.282 0.1056E-01 -1.976 95.91 13.04
H2S,gas 0.9188E-12 -12.037 0.3131E-10 -10.504 0.2844E-06 0.2123E-08
S2,gas 0.5439E-48 -48.265 0.3487E-46 -46.458 0.3168E-42 0.1348E-44
CO,gas 0.1677E-34 -34.775 0.4699E-33 -33.328 0.4268E-29 0.4158E-31
SO3,gas 0.2993E-81 -81.524 0.2397E-79 -79.620 0.2177E-75 0.7421E-78
SO2,gas 0.4183E-51 -51.379 0.2679E-49 -49.572 0.2434E-45 0.1037E-47
HCl,gas 0.6615E-25 -25.179 0.2412E-23 -23.618 0.2191E-19 0.1640E-21
andradite 0.4650E-03 -3.333 0.2363 -0.626 0.4433 0.6140E-01
brucite 0.2221E-01 -1.653 1.296 0.112 2.430 0.5471
lizardite 0.1728 -0.762 47.89 1.680 89.84 18.40
magnetite 0.1664E-01 -1.779 3.852 0.586 7.225 0.7407
troilite-low 0.3811E-03 -3.419 0.3350E-01 -1.475 0.6283E-01 0.6928E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4173E-02 0.4173E-01 0.7427 -1.509
CO2,gas 0.8823E-30 0.8823E-29 1.1621 -28.989
CH4,gas 0.6642E-03 0.6642E-02 1.2141 -2.093
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3194E-32 0.3194E-31 1.0000 -31.496
SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244
SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099
HCl,gas 0.1259E-22 0.1259E-21 1.0000 -21.900
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001052 %
Solid products produced: Mass = 53.311908 g Volume = 19.756004 cm3
Porosity: 1.2180% V(tot) - V(min): 0.24360E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 47.4990000 g log = 1.6767
Original solution: 999.9993000 g
Original solution / Rock added: 21.05 (Water/Rock Ratio), log = 1.3233
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 47.4990000 g
New total amount of reactant added: 48.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3958E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 48.4990000
Water: Moles liquid = 0.5511E+02 kg liquid = 0.9929E+00
Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999
Stoichiometric ionic strength = .4838985E-02 Osmotic coef. = 0.9511
True ionic strength = .1105549E-01
Chg. balance for total moles = -.3958E-13 Max. difference allowed = 0.1820E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17769E-11 -11.7503 0.15741E-11 -11.8030 0.88590E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18304E-03 -3.7375 0.16143E-03 -3.7920 0.88191E+00 -0.0546
4 SO4-- 0.26850E-30 -30.5711 0.17282E-30 -30.7624 0.64366E+00 -0.1913
5 HCO3- 0.11195E-24 -24.9510 0.98765E-25 -25.0054 0.88225E+00 -0.0544
6 HS- 0.14665E-04 -4.8337 0.12934E-04 -4.8883 0.88194E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34898E-02 -2.4572 0.22392E-02 -2.6499 0.64165E+00 -0.1927
9 Mg++ 0.10585E-06 -6.9753 0.67820E-07 -7.1686 0.64071E+00 -0.1933
10 Fe++ 0.18785E-10 -10.7262 0.12040E-10 -10.9194 0.64092E+00 -0.1932
11 Na+ 0.34928E-03 -3.4568 0.30797E-03 -3.5115 0.88172E+00 -0.0547
12 HSiO3- 0.10781E-06 -6.9673 0.95080E-07 -7.0219 0.88191E+00 -0.0546
13 Ca(HSiO3)+ 0.24641E-08 -8.6083 0.21740E-08 -8.6627 0.88227E+00 -0.0544
14 Mg(HSiO3)+ 0.13271E-12 -12.8771 0.11709E-12 -12.9315 0.88227E+00 -0.0544
15 NaHSiO3,aq 0.19790E-08 -8.7036 0.19790E-08 -8.7036 0.10000E+01 0.0000
16 CH4,aq 0.95125E-05 -5.0217 0.95018E-05 -5.0222 0.99888E+00 -0.0005
26 CaCl+ 0.20859E-06 -6.6807 0.18403E-06 -6.7351 0.88227E+00 -0.0544
27 CaCl2,aq 0.13174E-10 -10.8803 0.13174E-10 -10.8803 0.10000E+01 0.0000
28 CaOH+ 0.23616E-03 -3.6268 0.20836E-03 -3.6812 0.88227E+00 -0.0544
30 HCl,aq 0.49838E-16 -16.3024 0.49838E-16 -16.3024 0.10000E+01 0.0000
35 FeCl+ 0.15199E-14 -14.8182 0.13409E-14 -14.8726 0.88227E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42175E-08 -8.3749 0.37210E-08 -8.4293 0.88227E+00 -0.0544
40 HFeO2- 0.21948E-04 -4.6586 0.19357E-04 -4.7132 0.88191E+00 -0.0546
41 FeO+ 0.60678E-18 -18.2170 0.53534E-18 -18.2714 0.88227E+00 -0.0544
43 FeO2- 0.25974E-10 -10.5855 0.22907E-10 -10.6400 0.88191E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77896E-02 -2.1085 0.77808E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.90733E-11 -11.0422 0.80051E-11 -11.0966 0.88227E+00 -0.0544
49 MgOH+ 0.10127E-06 -6.9945 0.89345E-07 -7.0489 0.88227E+00 -0.0544
50 NaCl,aq 0.82851E-08 -8.0817 0.82851E-08 -8.0817 0.10000E+01 0.0000
51 NaOH,aq 0.12268E-05 -5.9112 0.12268E-05 -5.9112 0.10000E+01 0.0000
53 OH- 0.73458E-02 -2.1340 0.64774E-02 -2.1886 0.88178E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4019E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1776881E-11 -.9596696E-02 -.9669906E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999667E+06 0.0000
3 Cl- 0.1830404E-03 0.1832573E-03 0.6495015E+01 8.0109
4 SO4-- 0.2684984E-30 -.1956904E-02 -.1879252E+03 -7.1565
5 HCO3- 0.1119474E-24 0.9512506E-05 0.5802472E+00 -13.2024
6 HS- 0.1466491E-04 0.1971569E-02 0.6518358E+02 6.9147
7 H4SiO4 0.1036664E-08 0.1132909E-06 0.1088564E-01 -8.9844
8 Ca++ 0.3489804E-02 0.3726175E-02 0.1492915E+03 20.9560
9 Mg++ 0.1058517E-06 0.2071279E-06 0.5034139E-02 16.4373
10 Fe++ 0.1878514E-10 0.2197190E-04 0.1226686E+01 12.6865
11 Na+ 0.3492815E-03 0.3505185E-03 0.8055861E+01 8.2915
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1217984E+01 -.9528683E-02 -.1207077E+01 -.1378335E-02
2 H2O 0.5540816E+02 0.5513017E+02 0.2724427E+00 0.5540083E-02
3 Cl- 0.1819586E-03 0.1819586E-03 0.7012324E-25 0.0000000E+00
4 SO4-- 0.1043051E-02 -.1943035E-02 0.4368045E-02 -.1381960E-02
5 HCO3- 0.1307000E-04 0.9445089E-05 0.0000000E+00 0.3624911E-05
6 HS- -.6396394E-03 0.1957596E-02 -.3979195E-02 0.1381960E-02
7 H4SiO4 0.3543785E+00 0.1124880E-06 0.3543784E+00 0.0000000E+00
8 Ca++ 0.5203380E-02 0.3699768E-02 0.1503612E-02 0.0000000E+00
9 Mg++ 0.5521092E+00 0.2056600E-06 0.5521089E+00 0.0000000E+00
10 Fe++ 0.5232600E-01 0.2181618E-04 0.5230419E-01 0.0000000E+00
11 Na+ 0.3480343E-03 0.3480343E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2082E-15 Mass of aqueous solution: 0.993220E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 48.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2312E-04 -4.636 0.4164E-03 -3.381 3.586 0.3953E-01
CO2,gas 0.4815E-32 -32.317 0.2119E-30 -30.674 0.1825E-26 0.1428E-28
CH4,gas 0.3625E-05 -5.441 0.5814E-04 -4.235 0.5007 0.1089E-01
H2,gas 0.5513E-02 -2.259 0.1114E-01 -1.953 95.91 13.76
H2S,gas 0.9691E-12 -12.014 0.3303E-10 -10.481 0.2844E-06 0.2239E-08
S2,gas 0.5736E-48 -48.241 0.3678E-46 -46.434 0.3168E-42 0.1422E-44
CO,gas 0.1744E-34 -34.758 0.4886E-33 -33.311 0.4208E-29 0.4324E-31
SO3,gas 0.3157E-81 -81.501 0.2528E-79 -79.597 0.2177E-75 0.7826E-78
SO2,gas 0.4411E-51 -51.355 0.2826E-49 -49.549 0.2434E-45 0.1094E-47
HCl,gas 0.7012E-25 -25.154 0.2557E-23 -23.592 0.2202E-19 0.1738E-21
andradite 0.5012E-03 -3.300 0.2547 -0.594 0.4679 0.6617E-01
brucite 0.2280E-01 -1.642 1.330 0.124 2.443 0.5615
lizardite 0.1764 -0.753 48.89 1.689 89.81 18.78
magnetite 0.1697E-01 -1.770 3.929 0.594 7.217 0.7555
troilite-low 0.3889E-03 -3.410 0.3418E-01 -1.466 0.6279E-01 0.7070E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4173E-02 0.4173E-01 0.7426 -1.509
CO2,gas 0.8690E-30 0.8690E-29 1.1632 -28.995
CH4,gas 0.6543E-03 0.6543E-02 1.2152 -2.100
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3149E-32 0.3149E-31 1.0000 -31.502
SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244
SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099
HCl,gas 0.1266E-22 0.1266E-21 1.0000 -21.898
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001108 %
Solid products produced: Mass = 54.439613 g Volume = 20.173346 cm3
Porosity: 1.1091% V(tot) - V(min): 0.22625E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 48.4990000 g log = 1.6857
Original solution: 999.9993000 g
Original solution / Rock added: 20.62 (Water/Rock Ratio), log = 1.3143
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.21811E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 48.4990000 g
New total amount of reactant added: 49.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3977E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 49.4990000
Water: Moles liquid = 0.5511E+02 kg liquid = 0.9928E+00
Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999
Stoichiometric ionic strength = .4839609E-02 Osmotic coef. = 0.9511
True ionic strength = .1105659E-01
Chg. balance for total moles = -.3977E-13 Max. difference allowed = 0.1829E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17766E-11 -11.7504 0.15739E-11 -11.8030 0.88590E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18398E-03 -3.7352 0.16225E-03 -3.7898 0.88191E+00 -0.0546
4 SO4-- 0.26857E-30 -30.5709 0.17287E-30 -30.7623 0.64365E+00 -0.1913
5 HCO3- 0.11041E-24 -24.9570 0.97409E-25 -25.0114 0.88224E+00 -0.0544
6 HS- 0.14667E-04 -4.8337 0.12935E-04 -4.8882 0.88194E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34889E-02 -2.4573 0.22386E-02 -2.6500 0.64164E+00 -0.1927
9 Mg++ 0.10582E-06 -6.9754 0.67801E-07 -7.1688 0.64070E+00 -0.1933
10 Fe++ 0.18780E-10 -10.7263 0.12036E-10 -10.9195 0.64091E+00 -0.1932
11 Na+ 0.35322E-03 -3.4520 0.31144E-03 -3.5066 0.88171E+00 -0.0547
12 HSiO3- 0.10783E-06 -6.9673 0.95094E-07 -7.0218 0.88191E+00 -0.0546
13 Ca(HSiO3)+ 0.24638E-08 -8.6084 0.21737E-08 -8.6628 0.88227E+00 -0.0544
14 Mg(HSiO3)+ 0.13270E-12 -12.8771 0.11707E-12 -12.9315 0.88227E+00 -0.0544
15 NaHSiO3,aq 0.20016E-08 -8.6986 0.20016E-08 -8.6986 0.10000E+01 0.0000
16 CH4,aq 0.93809E-05 -5.0278 0.93704E-05 -5.0282 0.99888E+00 -0.0005
26 CaCl+ 0.20960E-06 -6.6786 0.18492E-06 -6.7330 0.88227E+00 -0.0544
27 CaCl2,aq 0.13306E-10 -10.8760 0.13306E-10 -10.8760 0.10000E+01 0.0000
28 CaOH+ 0.23613E-03 -3.6269 0.20833E-03 -3.6813 0.88227E+00 -0.0544
30 HCl,aq 0.50087E-16 -16.3003 0.50087E-16 -16.3003 0.10000E+01 0.0000
35 FeCl+ 0.15272E-14 -14.8161 0.13474E-14 -14.8705 0.88227E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42169E-08 -8.3750 0.37204E-08 -8.4294 0.88227E+00 -0.0544
40 HFeO2- 0.21952E-04 -4.6585 0.19360E-04 -4.7131 0.88191E+00 -0.0546
41 FeO+ 0.60669E-18 -18.2170 0.53527E-18 -18.2714 0.88227E+00 -0.0544
43 FeO2- 0.25978E-10 -10.5854 0.22910E-10 -10.6400 0.88191E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77896E-02 -2.1085 0.77809E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.91172E-11 -11.0401 0.80438E-11 -11.0945 0.88227E+00 -0.0544
49 MgOH+ 0.10125E-06 -6.9946 0.89332E-07 -7.0490 0.88227E+00 -0.0544
50 NaCl,aq 0.84215E-08 -8.0746 0.84215E-08 -8.0746 0.10000E+01 0.0000
51 NaOH,aq 0.12408E-05 -5.9063 0.12408E-05 -5.9063 0.10000E+01 0.0000
53 OH- 0.73469E-02 -2.1339 0.64784E-02 -2.1885 0.88178E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3972E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1776633E-11 -.9597797E-02 -.9671014E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999667E+06 0.0000
3 Cl- 0.1839796E-03 0.1841977E-03 0.6528343E+01 8.0132
4 SO4-- 0.2685700E-30 -.1956790E-02 -.1879143E+03 -7.1563
5 HCO3- 0.1104109E-24 0.9380895E-05 0.5722191E+00 -13.2084
6 HS- 0.1466704E-04 0.1971457E-02 0.6517989E+02 6.9148
7 H4SiO4 0.1036664E-08 0.1133292E-06 0.1088931E-01 -8.9844
8 Ca++ 0.3488867E-02 0.3725207E-02 0.1492527E+03 20.9560
9 Mg++ 0.1058232E-06 0.2070854E-06 0.5033104E-02 16.4373
10 Fe++ 0.1878014E-10 0.2197523E-04 0.1226871E+01 12.6865
11 Na+ 0.3532225E-03 0.3544737E-03 0.8146761E+01 8.2964
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1243097E+01 -.9528381E-02 -.1232119E+01 -.1449893E-02
2 H2O 0.5540611E+02 0.5512210E+02 0.2781771E+00 0.5827650E-02
3 Cl- 0.1828655E-03 0.1828655E-03 0.7413058E-25 0.0000000E+00
4 SO4-- 0.1064032E-02 -.1942637E-02 0.4460319E-02 -.1453650E-02
5 HCO3- 0.1307000E-04 0.9313047E-05 0.0000000E+00 0.3756953E-05
6 HS- -.6528281E-03 0.1957199E-02 -.4063676E-02 0.1453650E-02
7 H4SiO4 0.3616854E+00 0.1125095E-06 0.3616853E+00 0.0000000E+00
8 Ca++ 0.5310370E-02 0.3698265E-02 0.1612105E-02 0.0000000E+00
9 Mg++ 0.5634931E+00 0.2055876E-06 0.5634929E+00 0.0000000E+00
10 Fe++ 0.5340491E-01 0.2181629E-04 0.5338310E-01 0.0000000E+00
11 Na+ 0.3519100E-03 0.3519100E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.3192E-15 Mass of aqueous solution: 0.993074E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 49.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2432E-04 -4.614 0.4381E-03 -3.358 3.587 0.4158E-01
CO2,gas 0.4990E-32 -32.302 0.2196E-30 -30.658 0.1798E-26 0.1481E-28
CH4,gas 0.3757E-05 -5.425 0.6026E-04 -4.220 0.4934 0.1130E-01
H2,gas 0.5800E-02 -2.237 0.1172E-01 -1.931 95.92 14.47
H2S,gas 0.1019E-11 -11.992 0.3474E-10 -10.459 0.2845E-06 0.2355E-08
S2,gas 0.6034E-48 -48.219 0.3869E-46 -46.412 0.3168E-42 0.1496E-44
CO,gas 0.1809E-34 -34.742 0.5068E-33 -33.295 0.4150E-29 0.4486E-31
SO3,gas 0.3321E-81 -81.479 0.2659E-79 -79.575 0.2177E-75 0.8232E-78
SO2,gas 0.4640E-51 -51.333 0.2973E-49 -49.527 0.2434E-45 0.1150E-47
HCl,gas 0.7413E-25 -25.130 0.2703E-23 -23.568 0.2213E-19 0.1838E-21
andradite 0.5374E-03 -3.270 0.2731 -0.564 0.4914 0.7095E-01
brucite 0.2338E-01 -1.631 1.364 0.135 2.455 0.5760
lizardite 0.1800 -0.745 49.89 1.698 89.78 19.17
magnetite 0.1730E-01 -1.762 4.006 0.603 7.209 0.7704
troilite-low 0.3966E-03 -3.402 0.3487E-01 -1.458 0.6275E-01 0.7211E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4174E-02 0.4174E-01 0.7425 -1.509
CO2,gas 0.8562E-30 0.8562E-29 1.1642 -29.001
CH4,gas 0.6447E-03 0.6447E-02 1.2163 -2.106
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3105E-32 0.3105E-31 1.0000 -31.508
SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244
SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099
HCl,gas 0.1272E-22 0.1272E-21 1.0000 -21.895
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001165 %
Solid products produced: Mass = 55.567319 g Volume = 20.590688 cm3
Porosity: 1.0044% V(tot) - V(min): 0.20891E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 49.4990000 g log = 1.6946
Original solution: 999.9993000 g
Original solution / Rock added: 20.20 (Water/Rock Ratio), log = 1.3054
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.14541E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 49.4990000 g
New total amount of reactant added: 50.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3974E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 50.4990000
Water: Moles liquid = 0.5510E+02 kg liquid = 0.9926E+00
Moles total = 0.5540E+02 kg total = 0.9981E+00 Activity = 0.9999
Stoichiometric ionic strength = .4840230E-02 Osmotic coef. = 0.9511
True ionic strength = .1105769E-01
Chg. balance for total moles = -.3974E-13 Max. difference allowed = 0.1838E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17764E-11 -11.7505 0.15737E-11 -11.8031 0.88590E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18492E-03 -3.7330 0.16308E-03 -3.7876 0.88191E+00 -0.0546
4 SO4-- 0.26864E-30 -30.5708 0.17291E-30 -30.7622 0.64364E+00 -0.1914
5 HCO3- 0.10892E-24 -24.9629 0.96092E-25 -25.0173 0.88224E+00 -0.0544
6 HS- 0.14669E-04 -4.8336 0.12937E-04 -4.8882 0.88193E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34879E-02 -2.4574 0.22379E-02 -2.6502 0.64162E+00 -0.1927
9 Mg++ 0.10579E-06 -6.9755 0.67781E-07 -7.1689 0.64068E+00 -0.1934
10 Fe++ 0.18775E-10 -10.7264 0.12033E-10 -10.9196 0.64089E+00 -0.1932
11 Na+ 0.35716E-03 -3.4471 0.31492E-03 -3.5018 0.88171E+00 -0.0547
12 HSiO3- 0.10784E-06 -6.9672 0.95107E-07 -7.0218 0.88191E+00 -0.0546
13 Ca(HSiO3)+ 0.24634E-08 -8.6085 0.21734E-08 -8.6629 0.88226E+00 -0.0544
14 Mg(HSiO3)+ 0.13268E-12 -12.8772 0.11706E-12 -12.9316 0.88226E+00 -0.0544
15 NaHSiO3,aq 0.20242E-08 -8.6937 0.20242E-08 -8.6937 0.10000E+01 0.0000
16 CH4,aq 0.92530E-05 -5.0337 0.92427E-05 -5.0342 0.99888E+00 -0.0005
26 CaCl+ 0.21061E-06 -6.6765 0.18581E-06 -6.7309 0.88226E+00 -0.0544
27 CaCl2,aq 0.13438E-10 -10.8717 0.13438E-10 -10.8717 0.10000E+01 0.0000
28 CaOH+ 0.23610E-03 -3.6269 0.20830E-03 -3.6813 0.88226E+00 -0.0544
30 HCl,aq 0.50335E-16 -16.2981 0.50335E-16 -16.2981 0.10000E+01 0.0000
35 FeCl+ 0.15346E-14 -14.8140 0.13539E-14 -14.8684 0.88226E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42163E-08 -8.3751 0.37199E-08 -8.4295 0.88226E+00 -0.0544
40 HFeO2- 0.21955E-04 -4.6585 0.19362E-04 -4.7130 0.88191E+00 -0.0546
41 FeO+ 0.60661E-18 -18.2171 0.53519E-18 -18.2715 0.88226E+00 -0.0544
43 FeO2- 0.25982E-10 -10.5853 0.22914E-10 -10.6399 0.88191E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77897E-02 -2.1085 0.77810E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.91612E-11 -11.0380 0.80826E-11 -11.0925 0.88226E+00 -0.0544
49 MgOH+ 0.10124E-06 -6.9947 0.89319E-07 -7.0491 0.88226E+00 -0.0544
50 NaCl,aq 0.85589E-08 -8.0676 0.85589E-08 -8.0676 0.10000E+01 0.0000
51 NaOH,aq 0.12548E-05 -5.9014 0.12548E-05 -5.9014 0.10000E+01 0.0000
53 OH- 0.73480E-02 -2.1338 0.64793E-02 -2.1885 0.88178E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4001E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1776385E-11 -.9598898E-02 -.9672123E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999666E+06 0.0000
3 Cl- 0.1849191E-03 0.1851383E-03 0.6561680E+01 8.0155
4 SO4-- 0.2686419E-30 -.1956680E-02 -.1879037E+03 -7.1560
5 HCO3- 0.1089185E-24 0.9253046E-05 0.5644205E+00 -13.2142
6 HS- 0.1466918E-04 0.1971349E-02 0.6517630E+02 6.9149
7 H4SiO4 0.1036664E-08 0.1133675E-06 0.1089299E-01 -8.9844
8 Ca++ 0.3487930E-02 0.3724239E-02 0.1492139E+03 20.9560
9 Mg++ 0.1057947E-06 0.2070428E-06 0.5032070E-02 16.4373
10 Fe++ 0.1877514E-10 0.2197855E-04 0.1227057E+01 12.6865
11 Na+ 0.3571646E-03 0.3584300E-03 0.8237688E+01 8.3013
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1268211E+01 -.9528078E-02 -.1257162E+01 -.1521451E-02
2 H2O 0.5540406E+02 0.5511403E+02 0.2839115E+00 0.6115216E-02
3 Cl- 0.1837724E-03 0.1837724E-03 0.7817416E-25 0.0000000E+00
4 SO4-- 0.1085013E-02 -.1942243E-02 0.4552592E-02 -.1525336E-02
5 HCO3- 0.1307000E-04 0.9184778E-05 0.0000000E+00 0.3885222E-05
6 HS- -.6660168E-03 0.1956804E-02 -.4148157E-02 0.1525336E-02
7 H4SiO4 0.3689924E+00 0.1125311E-06 0.3689922E+00 0.0000000E+00
8 Ca++ 0.5417360E-02 0.3696762E-02 0.1720598E-02 0.0000000E+00
9 Mg++ 0.5748770E+00 0.2055153E-06 0.5748768E+00 0.0000000E+00
10 Fe++ 0.5448382E-01 0.2181640E-04 0.5446201E-01 0.0000000E+00
11 Na+ 0.3557856E-03 0.3557856E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.992929E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 50.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2553E-04 -4.593 0.4597E-03 -3.337 3.587 0.4363E-01
CO2,gas 0.5160E-32 -32.287 0.2271E-30 -30.644 0.1772E-26 0.1533E-28
CH4,gas 0.3885E-05 -5.411 0.6232E-04 -4.205 0.4863 0.1169E-01
H2,gas 0.6086E-02 -2.216 0.1229E-01 -1.910 95.93 15.19
H2S,gas 0.1070E-11 -11.971 0.3646E-10 -10.438 0.2845E-06 0.2472E-08
S2,gas 0.6331E-48 -48.198 0.4060E-46 -46.392 0.3168E-42 0.1570E-44
CO,gas 0.1873E-34 -34.727 0.5246E-33 -33.280 0.4093E-29 0.4643E-31
SO3,gas 0.3485E-81 -81.458 0.2790E-79 -79.554 0.2177E-75 0.8638E-78
SO2,gas 0.4869E-51 -51.313 0.3119E-49 -49.506 0.2434E-45 0.1207E-47
HCl,gas 0.7817E-25 -25.107 0.2850E-23 -23.545 0.2224E-19 0.1938E-21
andradite 0.5735E-03 -3.241 0.2915 -0.535 0.5141 0.7572E-01
brucite 0.2397E-01 -1.620 1.398 0.146 2.466 0.5904
lizardite 0.1836 -0.736 50.89 1.707 89.76 19.55
magnetite 0.1764E-01 -1.754 4.083 0.611 7.202 0.7852
troilite-low 0.4044E-03 -3.393 0.3555E-01 -1.449 0.6271E-01 0.7353E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4174E-02 0.4174E-01 0.7424 -1.509
CO2,gas 0.8438E-30 0.8438E-29 1.1652 -29.007
CH4,gas 0.6353E-03 0.6353E-02 1.2173 -2.112
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3063E-32 0.3063E-31 1.0000 -31.514
SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244
SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099
HCl,gas 0.1278E-22 0.1278E-21 1.0000 -21.893
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001221 %
Solid products produced: Mass = 56.695024 g Volume = 21.008031 cm3
Porosity: 0.9036% V(tot) - V(min): 0.19157E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 50.4990000 g log = 1.7033
Original solution: 999.9993000 g
Original solution / Rock added: 19.80 (Water/Rock Ratio), log = 1.2967
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.20599E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 50.4990000 g
New total amount of reactant added: 51.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3994E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 51.4990000
Water: Moles liquid = 0.5509E+02 kg liquid = 0.9925E+00
Moles total = 0.5540E+02 kg total = 0.9981E+00 Activity = 0.9999
Stoichiometric ionic strength = .4840848E-02 Osmotic coef. = 0.9511
True ionic strength = .1105879E-01
Chg. balance for total moles = -.3994E-13 Max. difference allowed = 0.1847E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17761E-11 -11.7505 0.15735E-11 -11.8031 0.88589E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18586E-03 -3.7308 0.16391E-03 -3.7854 0.88190E+00 -0.0546
4 SO4-- 0.26871E-30 -30.5707 0.17295E-30 -30.7621 0.64363E+00 -0.1914
5 HCO3- 0.10747E-24 -24.9687 0.94812E-25 -25.0231 0.88223E+00 -0.0544
6 HS- 0.14671E-04 -4.8335 0.12939E-04 -4.8881 0.88193E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34870E-02 -2.4575 0.22373E-02 -2.6503 0.64161E+00 -0.1927
9 Mg++ 0.10577E-06 -6.9757 0.67762E-07 -7.1690 0.64067E+00 -0.1934
10 Fe++ 0.18770E-10 -10.7265 0.12029E-10 -10.9198 0.64088E+00 -0.1932
11 Na+ 0.36111E-03 -3.4424 0.31839E-03 -3.4970 0.88171E+00 -0.0547
12 HSiO3- 0.10786E-06 -6.9671 0.95121E-07 -7.0217 0.88190E+00 -0.0546
13 Ca(HSiO3)+ 0.24631E-08 -8.6085 0.21731E-08 -8.6629 0.88226E+00 -0.0544
14 Mg(HSiO3)+ 0.13266E-12 -12.8773 0.11704E-12 -12.9317 0.88226E+00 -0.0544
15 NaHSiO3,aq 0.20469E-08 -8.6889 0.20469E-08 -8.6889 0.10000E+01 0.0000
16 CH4,aq 0.91288E-05 -5.0396 0.91186E-05 -5.0401 0.99888E+00 -0.0005
26 CaCl+ 0.21162E-06 -6.6744 0.18670E-06 -6.7289 0.88226E+00 -0.0544
27 CaCl2,aq 0.13571E-10 -10.8674 0.13571E-10 -10.8674 0.10000E+01 0.0000
28 CaOH+ 0.23606E-03 -3.6270 0.20827E-03 -3.6814 0.88226E+00 -0.0544
30 HCl,aq 0.50583E-16 -16.2960 0.50583E-16 -16.2960 0.10000E+01 0.0000
35 FeCl+ 0.15420E-14 -14.8119 0.13604E-14 -14.8663 0.88226E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42158E-08 -8.3751 0.37194E-08 -8.4295 0.88226E+00 -0.0544
40 HFeO2- 0.21958E-04 -4.6584 0.19365E-04 -4.7130 0.88190E+00 -0.0546
41 FeO+ 0.60652E-18 -18.2172 0.53511E-18 -18.2716 0.88226E+00 -0.0544
43 FeO2- 0.25986E-10 -10.5853 0.22917E-10 -10.6398 0.88190E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77898E-02 -2.1085 0.77810E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.92051E-11 -11.0360 0.81213E-11 -11.0904 0.88226E+00 -0.0544
49 MgOH+ 0.10122E-06 -6.9947 0.89306E-07 -7.0491 0.88226E+00 -0.0544
50 NaCl,aq 0.86973E-08 -8.0606 0.86973E-08 -8.0606 0.10000E+01 0.0000
51 NaOH,aq 0.12688E-05 -5.8966 0.12688E-05 -5.8966 0.10000E+01 0.0000
53 OH- 0.73491E-02 -2.1338 0.64802E-02 -2.1884 0.88177E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4024E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1776137E-11 -.9599999E-02 -.9673231E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999665E+06 0.0000
3 Cl- 0.1858589E-03 0.1860792E-03 0.6595027E+01 8.0177
4 SO4-- 0.2687141E-30 -.1956572E-02 -.1878934E+03 -7.1558
5 HCO3- 0.1074682E-24 0.9128795E-05 0.5568413E+00 -13.2200
6 HS- 0.1467132E-04 0.1971244E-02 0.6517282E+02 6.9150
7 H4SiO4 0.1036664E-08 0.1134058E-06 0.1089667E-01 -8.9844
8 Ca++ 0.3486993E-02 0.3723270E-02 0.1491751E+03 20.9560
9 Mg++ 0.1057662E-06 0.2070003E-06 0.5031035E-02 16.4373
10 Fe++ 0.1877013E-10 0.2198188E-04 0.1227243E+01 12.6865
11 Na+ 0.3611080E-03 0.3623875E-03 0.8328641E+01 8.3061
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1293325E+01 -.9527775E-02 -.1282204E+01 -.1593010E-02
2 H2O 0.5540201E+02 0.5510596E+02 0.2896459E+00 0.6402781E-02
3 Cl- 0.1846793E-03 0.1846793E-03 0.8225399E-25 0.0000000E+00
4 SO4-- 0.1105993E-02 -.1941852E-02 0.4644865E-02 -.1597020E-02
5 HCO3- 0.1307000E-04 0.9060116E-05 0.0000000E+00 0.4009884E-05
6 HS- -.6792055E-03 0.1956413E-02 -.4232639E-02 0.1597020E-02
7 H4SiO4 0.3762993E+00 0.1125526E-06 0.3762992E+00 0.0000000E+00
8 Ca++ 0.5524350E-02 0.3695259E-02 0.1829091E-02 0.0000000E+00
9 Mg++ 0.5862609E+00 0.2054429E-06 0.5862607E+00 0.0000000E+00
10 Fe++ 0.5556273E-01 0.2181650E-04 0.5554092E-01 0.0000000E+00
11 Na+ 0.3596612E-03 0.3596612E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.992784E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 51.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2673E-04 -4.573 0.4814E-03 -3.317 3.588 0.4568E-01
CO2,gas 0.5325E-32 -32.274 0.2344E-30 -30.630 0.1747E-26 0.1584E-28
CH4,gas 0.4010E-05 -5.397 0.6432E-04 -4.192 0.4794 0.1208E-01
H2,gas 0.6372E-02 -2.196 0.1287E-01 -1.890 95.93 15.90
H2S,gas 0.1120E-11 -11.951 0.3817E-10 -10.418 0.2845E-06 0.2588E-08
S2,gas 0.6629E-48 -48.179 0.4251E-46 -46.372 0.3168E-42 0.1643E-44
CO,gas 0.1935E-34 -34.713 0.5419E-33 -33.266 0.4039E-29 0.4796E-31
SO3,gas 0.3648E-81 -81.438 0.2921E-79 -79.534 0.2177E-75 0.9044E-78
SO2,gas 0.5098E-51 -51.293 0.3266E-49 -49.486 0.2434E-45 0.1264E-47
HCl,gas 0.8225E-25 -25.085 0.2999E-23 -23.523 0.2235E-19 0.2039E-21
andradite 0.6097E-03 -3.215 0.3098 -0.509 0.5358 0.8050E-01
brucite 0.2456E-01 -1.610 1.432 0.156 2.477 0.6049
lizardite 0.1872 -0.728 51.88 1.715 89.73 19.93
magnetite 0.1797E-01 -1.745 4.160 0.619 7.194 0.8000
troilite-low 0.4122E-03 -3.385 0.3624E-01 -1.441 0.6267E-01 0.7495E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4175E-02 0.4175E-01 0.7423 -1.509
CO2,gas 0.8317E-30 0.8317E-29 1.1662 -29.013
CH4,gas 0.6263E-03 0.6263E-02 1.2184 -2.117
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.3021E-32 0.3021E-31 1.0000 -31.520
SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244
SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099
HCl,gas 0.1285E-22 0.1285E-21 1.0000 -21.891
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001277 %
Solid products produced: Mass = 57.822730 g Volume = 21.425373 cm3
Porosity: 0.8066% V(tot) - V(min): 0.17423E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 51.4990000 g log = 1.7118
Original solution: 999.9993000 g
Original solution / Rock added: 19.42 (Water/Rock Ratio), log = 1.2882
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 51.4990000 g
New total amount of reactant added: 52.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.3991E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 52.4990000
Water: Moles liquid = 0.5508E+02 kg liquid = 0.9923E+00
Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999
Stoichiometric ionic strength = .4841464E-02 Osmotic coef. = 0.9511
True ionic strength = .1105989E-01
Chg. balance for total moles = -.3991E-13 Max. difference allowed = 0.1856E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17759E-11 -11.7506 0.15732E-11 -11.8032 0.88589E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18680E-03 -3.7286 0.16474E-03 -3.7832 0.88190E+00 -0.0546
4 SO4-- 0.26879E-30 -30.5706 0.17300E-30 -30.7620 0.64362E+00 -0.1914
5 HCO3- 0.10606E-24 -24.9745 0.93568E-25 -25.0289 0.88223E+00 -0.0544
6 HS- 0.14673E-04 -4.8335 0.12941E-04 -4.8880 0.88193E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34861E-02 -2.4577 0.22367E-02 -2.6504 0.64160E+00 -0.1927
9 Mg++ 0.10574E-06 -6.9758 0.67742E-07 -7.1691 0.64066E+00 -0.1934
10 Fe++ 0.18765E-10 -10.7266 0.12026E-10 -10.9199 0.64087E+00 -0.1932
11 Na+ 0.36505E-03 -3.4376 0.32187E-03 -3.4923 0.88170E+00 -0.0547
12 HSiO3- 0.10788E-06 -6.9671 0.95135E-07 -7.0217 0.88190E+00 -0.0546
13 Ca(HSiO3)+ 0.24627E-08 -8.6086 0.21728E-08 -8.6630 0.88225E+00 -0.0544
14 Mg(HSiO3)+ 0.13264E-12 -12.8773 0.11702E-12 -12.9317 0.88225E+00 -0.0544
15 NaHSiO3,aq 0.20695E-08 -8.6841 0.20695E-08 -8.6841 0.10000E+01 0.0000
16 CH4,aq 0.90080E-05 -5.0454 0.89979E-05 -5.0459 0.99888E+00 -0.0005
26 CaCl+ 0.21263E-06 -6.6724 0.18759E-06 -6.7268 0.88225E+00 -0.0544
27 CaCl2,aq 0.13704E-10 -10.8631 0.13704E-10 -10.8631 0.10000E+01 0.0000
28 CaOH+ 0.23603E-03 -3.6270 0.20824E-03 -3.6814 0.88225E+00 -0.0544
30 HCl,aq 0.50831E-16 -16.2939 0.50831E-16 -16.2939 0.10000E+01 0.0000
35 FeCl+ 0.15493E-14 -14.8099 0.13669E-14 -14.8643 0.88225E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42152E-08 -8.3752 0.37189E-08 -8.4296 0.88225E+00 -0.0544
40 HFeO2- 0.21962E-04 -4.6583 0.19368E-04 -4.7129 0.88190E+00 -0.0546
41 FeO+ 0.60644E-18 -18.2172 0.53503E-18 -18.2716 0.88225E+00 -0.0544
43 FeO2- 0.25990E-10 -10.5852 0.22920E-10 -10.6398 0.88190E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77898E-02 -2.1085 0.77811E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.92490E-11 -11.0339 0.81599E-11 -11.0883 0.88225E+00 -0.0544
49 MgOH+ 0.10121E-06 -6.9948 0.89294E-07 -7.0492 0.88225E+00 -0.0544
50 NaCl,aq 0.88367E-08 -8.0537 0.88367E-08 -8.0537 0.10000E+01 0.0000
51 NaOH,aq 0.12829E-05 -5.8918 0.12829E-05 -5.8918 0.10000E+01 0.0000
53 OH- 0.73502E-02 -2.1337 0.64811E-02 -2.1883 0.88177E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4049E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1775889E-11 -.9601100E-02 -.9674340E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999664E+06 0.0000
3 Cl- 0.1867989E-03 0.1870204E-03 0.6628384E+01 8.0200
4 SO4-- 0.2687867E-30 -.1956468E-02 -.1878833E+03 -7.1556
5 HCO3- 0.1060582E-24 0.9007986E-05 0.5494721E+00 -13.2257
6 HS- 0.1467346E-04 0.1971142E-02 0.6516943E+02 6.9152
7 H4SiO4 0.1036664E-08 0.1134442E-06 0.1090036E-01 -8.9844
8 Ca++ 0.3486056E-02 0.3722302E-02 0.1491363E+03 20.9560
9 Mg++ 0.1057377E-06 0.2069577E-06 0.5030000E-02 16.4373
10 Fe++ 0.1876512E-10 0.2198521E-04 0.1227428E+01 12.6865
11 Na+ 0.3650524E-03 0.3663462E-03 0.8419621E+01 8.3109
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1318439E+01 -.9527472E-02 -.1307247E+01 -.1664569E-02
2 H2O 0.5539996E+02 0.5509788E+02 0.2953803E+00 0.6690344E-02
3 Cl- 0.1855862E-03 0.1855862E-03 0.8637006E-25 0.0000000E+00
4 SO4-- 0.1126974E-02 -.1941464E-02 0.4737139E-02 -.1668701E-02
5 HCO3- 0.1307000E-04 0.8938906E-05 0.0000000E+00 0.4131094E-05
6 HS- -.6923942E-03 0.1956025E-02 -.4317120E-02 0.1668701E-02
7 H4SiO4 0.3836062E+00 0.1125742E-06 0.3836061E+00 0.0000000E+00
8 Ca++ 0.5631340E-02 0.3693756E-02 0.1937583E-02 0.0000000E+00
9 Mg++ 0.5976449E+00 0.2053706E-06 0.5976447E+00 0.0000000E+00
10 Fe++ 0.5664164E-01 0.2181661E-04 0.5661982E-01 0.0000000E+00
11 Na+ 0.3635368E-03 0.3635368E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3747E-15 Mass of aqueous solution: 0.992638E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 52.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2793E-04 -4.554 0.5031E-03 -3.298 3.589 0.4773E-01
CO2,gas 0.5486E-32 -32.261 0.2414E-30 -30.617 0.1722E-26 0.1633E-28
CH4,gas 0.4131E-05 -5.384 0.6626E-04 -4.179 0.4727 0.1245E-01
H2,gas 0.6658E-02 -2.177 0.1345E-01 -1.871 95.94 16.61
H2S,gas 0.1170E-11 -11.932 0.3989E-10 -10.399 0.2845E-06 0.2704E-08
S2,gas 0.6927E-48 -48.159 0.4441E-46 -46.352 0.3168E-42 0.1717E-44
CO,gas 0.1995E-34 -34.700 0.5587E-33 -33.253 0.3985E-29 0.4944E-31
SO3,gas 0.3812E-81 -81.419 0.3052E-79 -79.515 0.2177E-75 0.9450E-78
SO2,gas 0.5327E-51 -51.274 0.3412E-49 -49.467 0.2434E-45 0.1320E-47
HCl,gas 0.8637E-25 -25.064 0.3149E-23 -23.502 0.2246E-19 0.2141E-21
andradite 0.6459E-03 -3.190 0.3282 -0.484 0.5568 0.8527E-01
brucite 0.2514E-01 -1.600 1.467 0.166 2.488 0.6193
lizardite 0.1908 -0.719 52.88 1.723 89.71 20.32
magnetite 0.1830E-01 -1.737 4.237 0.627 7.188 0.8148
troilite-low 0.4200E-03 -3.377 0.3692E-01 -1.433 0.6263E-01 0.7636E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4175E-02 0.4175E-01 0.7422 -1.509
CO2,gas 0.8200E-30 0.8200E-29 1.1672 -29.019
CH4,gas 0.6175E-03 0.6175E-02 1.2194 -2.123
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2981E-32 0.2981E-31 1.0000 -31.526
SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244
SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099
HCl,gas 0.1291E-22 0.1291E-21 1.0000 -21.889
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001333 %
Solid products produced: Mass = 58.950435 g Volume = 21.842715 cm3
Porosity: 0.7131% V(tot) - V(min): 0.15689E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 52.4990000 g log = 1.7202
Original solution: 999.9993000 g
Original solution / Rock added: 19.05 (Water/Rock Ratio), log = 1.2798
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 52.4990000 g
New total amount of reactant added: 53.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4010E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 53.4990000
Water: Moles liquid = 0.5507E+02 kg liquid = 0.9922E+00
Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999
Stoichiometric ionic strength = .4842078E-02 Osmotic coef. = 0.9511
True ionic strength = .1106099E-01
Chg. balance for total moles = -.4010E-13 Max. difference allowed = 0.1865E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17756E-11 -11.7506 0.15730E-11 -11.8033 0.88589E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18774E-03 -3.7264 0.16557E-03 -3.7810 0.88189E+00 -0.0546
4 SO4-- 0.26886E-30 -30.5705 0.17304E-30 -30.7619 0.64360E+00 -0.1914
5 HCO3- 0.10469E-24 -24.9801 0.92357E-25 -25.0345 0.88223E+00 -0.0544
6 HS- 0.14676E-04 -4.8334 0.12943E-04 -4.8880 0.88192E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34851E-02 -2.4578 0.22360E-02 -2.6505 0.64159E+00 -0.1927
9 Mg++ 0.10571E-06 -6.9759 0.67722E-07 -7.1693 0.64065E+00 -0.1934
10 Fe++ 0.18760E-10 -10.7268 0.12023E-10 -10.9200 0.64086E+00 -0.1932
11 Na+ 0.36900E-03 -3.4330 0.32534E-03 -3.4877 0.88170E+00 -0.0547
12 HSiO3- 0.10789E-06 -6.9670 0.95149E-07 -7.0216 0.88189E+00 -0.0546
13 Ca(HSiO3)+ 0.24624E-08 -8.6086 0.21724E-08 -8.6631 0.88225E+00 -0.0544
14 Mg(HSiO3)+ 0.13262E-12 -12.8774 0.11701E-12 -12.9318 0.88225E+00 -0.0544
15 NaHSiO3,aq 0.20922E-08 -8.6794 0.20922E-08 -8.6794 0.10000E+01 0.0000
16 CH4,aq 0.88905E-05 -5.0511 0.88805E-05 -5.0516 0.99888E+00 -0.0005
26 CaCl+ 0.21364E-06 -6.6703 0.18848E-06 -6.7247 0.88225E+00 -0.0544
27 CaCl2,aq 0.13839E-10 -10.8589 0.13839E-10 -10.8589 0.10000E+01 0.0000
28 CaOH+ 0.23600E-03 -3.6271 0.20821E-03 -3.6815 0.88225E+00 -0.0544
30 HCl,aq 0.51080E-16 -16.2918 0.51080E-16 -16.2918 0.10000E+01 0.0000
35 FeCl+ 0.15567E-14 -14.8078 0.13734E-14 -14.8622 0.88225E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42146E-08 -8.3752 0.37183E-08 -8.4297 0.88225E+00 -0.0544
40 HFeO2- 0.21965E-04 -4.6583 0.19371E-04 -4.7129 0.88189E+00 -0.0546
41 FeO+ 0.60635E-18 -18.2173 0.53495E-18 -18.2717 0.88225E+00 -0.0544
43 FeO2- 0.25994E-10 -10.5851 0.22924E-10 -10.6397 0.88189E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77899E-02 -2.1085 0.77812E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.92928E-11 -11.0319 0.81986E-11 -11.0863 0.88225E+00 -0.0544
49 MgOH+ 0.10120E-06 -6.9948 0.89281E-07 -7.0492 0.88225E+00 -0.0544
50 NaCl,aq 0.89770E-08 -8.0469 0.89770E-08 -8.0469 0.10000E+01 0.0000
51 NaOH,aq 0.12969E-05 -5.8871 0.12969E-05 -5.8871 0.10000E+01 0.0000
53 OH- 0.73513E-02 -2.1336 0.64821E-02 -2.1883 0.88176E+00 -0.0546
56 H2S,aq 0.19721E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.3959E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1775641E-11 -.9602201E-02 -.9675448E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999663E+06 0.0000
3 Cl- 0.1877392E-03 0.1879619E-03 0.6661751E+01 8.0222
4 SO4-- 0.2688596E-30 -.1956366E-02 -.1878735E+03 -7.1553
5 HCO3- 0.1046868E-24 0.8890474E-05 0.5423040E+00 -13.2313
6 HS- 0.1467560E-04 0.1971042E-02 0.6516614E+02 6.9153
7 H4SiO4 0.1036664E-08 0.1134825E-06 0.1090404E-01 -8.9844
8 Ca++ 0.3485119E-02 0.3721333E-02 0.1490974E+03 20.9560
9 Mg++ 0.1057092E-06 0.2069151E-06 0.5028965E-02 16.4373
10 Fe++ 0.1876012E-10 0.2198853E-04 0.1227614E+01 12.6865
11 Na+ 0.3689980E-03 0.3703060E-03 0.8510628E+01 8.3156
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1343553E+01 -.9527168E-02 -.1332290E+01 -.1736129E-02
2 H2O 0.5539790E+02 0.5508981E+02 0.3011147E+00 0.6977905E-02
3 Cl- 0.1864931E-03 0.1864931E-03 0.9052237E-25 0.0000000E+00
4 SO4-- 0.1147955E-02 -.1941079E-02 0.4829412E-02 -.1740378E-02
5 HCO3- 0.1307000E-04 0.8821003E-05 0.0000000E+00 0.4248997E-05
6 HS- -.7055829E-03 0.1955640E-02 -.4401602E-02 0.1740378E-02
7 H4SiO4 0.3909131E+00 0.1125958E-06 0.3909130E+00 0.0000000E+00
8 Ca++ 0.5738330E-02 0.3692254E-02 0.2046076E-02 0.0000000E+00
9 Mg++ 0.6090288E+00 0.2052983E-06 0.6090286E+00 0.0000000E+00
10 Fe++ 0.5772055E-01 0.2181671E-04 0.5769873E-01 0.0000000E+00
11 Na+ 0.3674124E-03 0.3674124E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.992493E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 53.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.2914E-04 -4.536 0.5248E-03 -3.280 3.589 0.4977E-01
CO2,gas 0.5642E-32 -32.249 0.2483E-30 -30.605 0.1698E-26 0.1681E-28
CH4,gas 0.4249E-05 -5.372 0.6815E-04 -4.167 0.4661 0.1282E-01
H2,gas 0.6945E-02 -2.158 0.1403E-01 -1.853 95.94 17.33
H2S,gas 0.1221E-11 -11.913 0.4160E-10 -10.381 0.2845E-06 0.2820E-08
S2,gas 0.7224E-48 -48.141 0.4632E-46 -46.334 0.3168E-42 0.1791E-44
CO,gas 0.2053E-34 -34.688 0.5751E-33 -33.240 0.3933E-29 0.5090E-31
SO3,gas 0.3976E-81 -81.401 0.3183E-79 -79.497 0.2177E-75 0.9856E-78
SO2,gas 0.5555E-51 -51.255 0.3559E-49 -49.449 0.2434E-45 0.1377E-47
HCl,gas 0.9052E-25 -25.043 0.3300E-23 -23.481 0.2257E-19 0.2244E-21
andradite 0.6820E-03 -3.166 0.3466 -0.460 0.5769 0.9005E-01
brucite 0.2573E-01 -1.590 1.501 0.176 2.498 0.6338
lizardite 0.1944 -0.711 53.88 1.731 89.68 20.70
magnetite 0.1864E-01 -1.730 4.314 0.635 7.181 0.8296
troilite-low 0.4278E-03 -3.369 0.3761E-01 -1.425 0.6260E-01 0.7778E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4176E-02 0.4176E-01 0.7421 -1.509
CO2,gas 0.8086E-30 0.8086E-29 1.1682 -29.025
CH4,gas 0.6089E-03 0.6089E-02 1.2204 -2.129
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2942E-32 0.2942E-31 1.0000 -31.531
SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244
SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099
HCl,gas 0.1297E-22 0.1297E-21 1.0000 -21.887
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001389 %
Solid products produced: Mass = 60.078140 g Volume = 22.260057 cm3
Porosity: 0.6230% V(tot) - V(min): 0.13954E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 53.4990000 g log = 1.7283
Original solution: 999.9993000 g
Original solution / Rock added: 18.69 (Water/Rock Ratio), log = 1.2717
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.16358E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 53.4990000 g
New total amount of reactant added: 54.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4008E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 54.4990000
Water: Moles liquid = 0.5507E+02 kg liquid = 0.9920E+00
Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999
Stoichiometric ionic strength = .4842690E-02 Osmotic coef. = 0.9511
True ionic strength = .1106210E-01
Chg. balance for total moles = -.4008E-13 Max. difference allowed = 0.1874E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17754E-11 -11.7507 0.15728E-11 -11.8033 0.88588E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18868E-03 -3.7243 0.16639E-03 -3.7789 0.88189E+00 -0.0546
4 SO4-- 0.26893E-30 -30.5704 0.17308E-30 -30.7617 0.64359E+00 -0.1914
5 HCO3- 0.10335E-24 -24.9857 0.91180E-25 -25.0401 0.88222E+00 -0.0544
6 HS- 0.14678E-04 -4.8333 0.12945E-04 -4.8879 0.88192E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34842E-02 -2.4579 0.22354E-02 -2.6506 0.64158E+00 -0.1928
9 Mg++ 0.10568E-06 -6.9760 0.67703E-07 -7.1694 0.64064E+00 -0.1934
10 Fe++ 0.18755E-10 -10.7269 0.12019E-10 -10.9201 0.64085E+00 -0.1932
11 Na+ 0.37294E-03 -3.4284 0.32882E-03 -3.4830 0.88169E+00 -0.0547
12 HSiO3- 0.10791E-06 -6.9669 0.95162E-07 -7.0215 0.88189E+00 -0.0546
13 Ca(HSiO3)+ 0.24621E-08 -8.6087 0.21721E-08 -8.6631 0.88225E+00 -0.0544
14 Mg(HSiO3)+ 0.13260E-12 -12.8774 0.11699E-12 -12.9319 0.88225E+00 -0.0544
15 NaHSiO3,aq 0.21149E-08 -8.6747 0.21149E-08 -8.6747 0.10000E+01 0.0000
16 CH4,aq 0.87761E-05 -5.0567 0.87663E-05 -5.0572 0.99888E+00 -0.0005
26 CaCl+ 0.21464E-06 -6.6683 0.18937E-06 -6.7227 0.88225E+00 -0.0544
27 CaCl2,aq 0.13973E-10 -10.8547 0.13973E-10 -10.8547 0.10000E+01 0.0000
28 CaOH+ 0.23596E-03 -3.6272 0.20818E-03 -3.6816 0.88225E+00 -0.0544
30 HCl,aq 0.51328E-16 -16.2896 0.51328E-16 -16.2896 0.10000E+01 0.0000
35 FeCl+ 0.15640E-14 -14.8058 0.13798E-14 -14.8602 0.88225E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42140E-08 -8.3753 0.37178E-08 -8.4297 0.88225E+00 -0.0544
40 HFeO2- 0.21968E-04 -4.6582 0.19374E-04 -4.7128 0.88189E+00 -0.0546
41 FeO+ 0.60627E-18 -18.2173 0.53488E-18 -18.2717 0.88225E+00 -0.0544
43 FeO2- 0.25997E-10 -10.5851 0.22927E-10 -10.6397 0.88189E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77900E-02 -2.1085 0.77812E-02 -2.1090 0.99888E+00 -0.0005
48 MgCl+ 0.93367E-11 -11.0298 0.82373E-11 -11.0842 0.88225E+00 -0.0544
49 MgOH+ 0.10118E-06 -6.9949 0.89268E-07 -7.0493 0.88225E+00 -0.0544
50 NaCl,aq 0.91184E-08 -8.0401 0.91184E-08 -8.0401 0.10000E+01 0.0000
51 NaOH,aq 0.13110E-05 -5.8824 0.13110E-05 -5.8824 0.10000E+01 0.0000
53 OH- 0.73524E-02 -2.1336 0.64830E-02 -2.1882 0.88176E+00 -0.0547
56 H2S,aq 0.19721E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4090E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1775393E-11 -.9603302E-02 -.9676557E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999662E+06 0.0000
3 Cl- 0.1886798E-03 0.1889036E-03 0.6695127E+01 8.0245
4 SO4-- 0.2689328E-30 -.1956268E-02 -.1878640E+03 -7.1551
5 HCO3- 0.1033524E-24 0.8776120E-05 0.5353286E+00 -13.2368
6 HS- 0.1467775E-04 0.1970946E-02 0.6516294E+02 6.9154
7 H4SiO4 0.1036664E-08 0.1135209E-06 0.1090773E-01 -8.9844
8 Ca++ 0.3484182E-02 0.3720364E-02 0.1490586E+03 20.9560
9 Mg++ 0.1056807E-06 0.2068726E-06 0.5027929E-02 16.4373
10 Fe++ 0.1875510E-10 0.2199186E-04 0.1227799E+01 12.6865
11 Na+ 0.3729448E-03 0.3742670E-03 0.8601661E+01 8.3203
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1368667E+01 -.9526865E-02 -.1357332E+01 -.1807690E-02
2 H2O 0.5539585E+02 0.5508174E+02 0.3068491E+00 0.7265466E-02
3 Cl- 0.1874000E-03 0.1874000E-03 0.9471093E-25 0.0000000E+00
4 SO4-- 0.1168936E-02 -.1940697E-02 0.4921686E-02 -.1812053E-02
5 HCO3- 0.1307000E-04 0.8706267E-05 0.0000000E+00 0.4363733E-05
6 HS- -.7187717E-03 0.1955258E-02 -.4486083E-02 0.1812053E-02
7 H4SiO4 0.3982201E+00 0.1126173E-06 0.3982199E+00 0.0000000E+00
8 Ca++ 0.5845320E-02 0.3690752E-02 0.2154568E-02 0.0000000E+00
9 Mg++ 0.6204127E+00 0.2052260E-06 0.6204125E+00 0.0000000E+00
10 Fe++ 0.5879946E-01 0.2181682E-04 0.5877764E-01 0.0000000E+00
11 Na+ 0.3712880E-03 0.3712880E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.992348E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 54.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3034E-04 -4.518 0.5465E-03 -3.262 3.590 0.5182E-01
CO2,gas 0.5794E-32 -32.237 0.2550E-30 -30.593 0.1675E-26 0.1728E-28
CH4,gas 0.4364E-05 -5.360 0.6999E-04 -4.155 0.4598 0.1317E-01
H2,gas 0.7231E-02 -2.141 0.1461E-01 -1.835 95.95 18.04
H2S,gas 0.1271E-11 -11.896 0.4331E-10 -10.363 0.2845E-06 0.2936E-08
S2,gas 0.7522E-48 -48.124 0.4823E-46 -46.317 0.3168E-42 0.1865E-44
CO,gas 0.2110E-34 -34.676 0.5911E-33 -33.228 0.3883E-29 0.5231E-31
SO3,gas 0.4140E-81 -81.383 0.3314E-79 -79.480 0.2177E-75 0.1026E-77
SO2,gas 0.5784E-51 -51.238 0.3705E-49 -49.431 0.2434E-45 0.1434E-47
HCl,gas 0.9471E-25 -25.024 0.3453E-23 -23.462 0.2268E-19 0.2348E-21
andradite 0.7182E-03 -3.144 0.3650 -0.438 0.5963 0.9482E-01
brucite 0.2631E-01 -1.580 1.535 0.186 2.508 0.6482
lizardite 0.1980 -0.703 54.88 1.739 89.66 21.08
magnetite 0.1897E-01 -1.722 4.391 0.643 7.175 0.8445
troilite-low 0.4356E-03 -3.361 0.3829E-01 -1.417 0.6256E-01 0.7920E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4176E-02 0.4176E-01 0.7420 -1.509
CO2,gas 0.7975E-30 0.7975E-29 1.1691 -29.030
CH4,gas 0.6006E-03 0.6006E-02 1.2213 -2.135
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2904E-32 0.2904E-31 1.0000 -31.537
SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244
SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099
HCl,gas 0.1304E-22 0.1304E-21 1.0000 -21.885
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001445 %
Solid products produced: Mass = 61.205845 g Volume = 22.677399 cm3
Porosity: 0.5360% V(tot) - V(min): 0.12220E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 54.4990000 g log = 1.7364
Original solution: 999.9993000 g
Original solution / Rock added: 18.35 (Water/Rock Ratio), log = 1.2636
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 54.4990000 g
New total amount of reactant added: 55.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4027E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 55.4990000
Water: Moles liquid = 0.5506E+02 kg liquid = 0.9919E+00
Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999
Stoichiometric ionic strength = .4843300E-02 Osmotic coef. = 0.9511
True ionic strength = .1106320E-01
Chg. balance for total moles = -.4027E-13 Max. difference allowed = 0.1883E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17751E-11 -11.7508 0.15726E-11 -11.8034 0.88588E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.18962E-03 -3.7221 0.16722E-03 -3.7767 0.88189E+00 -0.0546
4 SO4-- 0.26901E-30 -30.5702 0.17313E-30 -30.7616 0.64358E+00 -0.1914
5 HCO3- 0.10205E-24 -24.9912 0.90033E-25 -25.0456 0.88222E+00 -0.0544
6 HS- 0.14680E-04 -4.8333 0.12946E-04 -4.8879 0.88191E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34832E-02 -2.4580 0.22347E-02 -2.6508 0.64157E+00 -0.1928
9 Mg++ 0.10565E-06 -6.9761 0.67683E-07 -7.1695 0.64063E+00 -0.1934
10 Fe++ 0.18750E-10 -10.7270 0.12016E-10 -10.9203 0.64083E+00 -0.1933
11 Na+ 0.37689E-03 -3.4238 0.33230E-03 -3.4785 0.88169E+00 -0.0547
12 HSiO3- 0.10792E-06 -6.9669 0.95176E-07 -7.0215 0.88189E+00 -0.0546
13 Ca(HSiO3)+ 0.24617E-08 -8.6088 0.21718E-08 -8.6632 0.88224E+00 -0.0544
14 Mg(HSiO3)+ 0.13259E-12 -12.8775 0.11697E-12 -12.9319 0.88224E+00 -0.0544
15 NaHSiO3,aq 0.21375E-08 -8.6701 0.21375E-08 -8.6701 0.10000E+01 0.0000
16 CH4,aq 0.86648E-05 -5.0622 0.86551E-05 -5.0627 0.99888E+00 -0.0005
26 CaCl+ 0.21565E-06 -6.6662 0.19026E-06 -6.7207 0.88224E+00 -0.0544
27 CaCl2,aq 0.14109E-10 -10.8505 0.14109E-10 -10.8505 0.10000E+01 0.0000
28 CaOH+ 0.23593E-03 -3.6272 0.20815E-03 -3.6816 0.88224E+00 -0.0544
30 HCl,aq 0.51576E-16 -16.2875 0.51576E-16 -16.2875 0.10000E+01 0.0000
35 FeCl+ 0.15714E-14 -14.8037 0.13863E-14 -14.8581 0.88224E+00 -0.0544
38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42135E-08 -8.3754 0.37173E-08 -8.4298 0.88224E+00 -0.0544
40 HFeO2- 0.21972E-04 -4.6581 0.19377E-04 -4.7127 0.88189E+00 -0.0546
41 FeO+ 0.60618E-18 -18.2174 0.53480E-18 -18.2718 0.88224E+00 -0.0544
43 FeO2- 0.26001E-10 -10.5850 0.22930E-10 -10.6396 0.88189E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77900E-02 -2.1085 0.77813E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.93806E-11 -11.0278 0.82759E-11 -11.0822 0.88224E+00 -0.0544
49 MgOH+ 0.10117E-06 -6.9950 0.89255E-07 -7.0494 0.88224E+00 -0.0544
50 NaCl,aq 0.92608E-08 -8.0334 0.92608E-08 -8.0334 0.10000E+01 0.0000
51 NaOH,aq 0.13250E-05 -5.8778 0.13250E-05 -5.8778 0.10000E+01 0.0000
53 OH- 0.73535E-02 -2.1335 0.64840E-02 -2.1882 0.88175E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4028E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1775144E-11 -.9604404E-02 -.9677666E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999662E+06 0.0000
3 Cl- 0.1896207E-03 0.1898456E-03 0.6728514E+01 8.0267
4 SO4-- 0.2690063E-30 -.1956172E-02 -.1878548E+03 -7.1548
5 HCO3- 0.1020535E-24 0.8664795E-05 0.5285379E+00 -13.2422
6 HS- 0.1467990E-04 0.1970852E-02 0.6515983E+02 6.9155
7 H4SiO4 0.1036664E-08 0.1135593E-06 0.1091142E-01 -8.9844
8 Ca++ 0.3483245E-02 0.3719395E-02 0.1490198E+03 20.9560
9 Mg++ 0.1056522E-06 0.2068300E-06 0.5026894E-02 16.4373
10 Fe++ 0.1875009E-10 0.2199519E-04 0.1227985E+01 12.6865
11 Na+ 0.3768927E-03 0.3782292E-03 0.8692721E+01 8.3249
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1393781E+01 -.9526561E-02 -.1382375E+01 -.1879250E-02
2 H2O 0.5539380E+02 0.5507367E+02 0.3125835E+00 0.7553025E-02
3 Cl- 0.1883069E-03 0.1883069E-03 0.9893572E-25 0.0000000E+00
4 SO4-- 0.1189916E-02 -.1940317E-02 0.5013959E-02 -.1883726E-02
5 HCO3- 0.1307000E-04 0.8594568E-05 0.0000000E+00 0.4475432E-05
6 HS- -.7319604E-03 0.1954878E-02 -.4570564E-02 0.1883726E-02
7 H4SiO4 0.4055270E+00 0.1126389E-06 0.4055269E+00 0.0000000E+00
8 Ca++ 0.5952310E-02 0.3689249E-02 0.2263061E-02 0.0000000E+00
9 Mg++ 0.6317967E+00 0.2051536E-06 0.6317964E+00 0.0000000E+00
10 Fe++ 0.5987837E-01 0.2181692E-04 0.5985655E-01 0.0000000E+00
11 Na+ 0.3751636E-03 0.3751636E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1804E-15 Mass of aqueous solution: 0.992202E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 55.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3155E-04 -4.501 0.5682E-03 -3.246 3.591 0.5387E-01
CO2,gas 0.5942E-32 -32.226 0.2615E-30 -30.582 0.1653E-26 0.1773E-28
CH4,gas 0.4475E-05 -5.349 0.7179E-04 -4.144 0.4536 0.1352E-01
H2,gas 0.7517E-02 -2.124 0.1518E-01 -1.819 95.96 18.76
H2S,gas 0.1321E-11 -11.879 0.4503E-10 -10.347 0.2846E-06 0.3053E-08
S2,gas 0.7819E-48 -48.107 0.5014E-46 -46.300 0.3168E-42 0.1938E-44
CO,gas 0.2166E-34 -34.664 0.6067E-33 -33.217 0.3834E-29 0.5369E-31
SO3,gas 0.4303E-81 -81.366 0.3445E-79 -79.463 0.2177E-75 0.1067E-77
SO2,gas 0.6013E-51 -51.221 0.3852E-49 -49.414 0.2434E-45 0.1491E-47
HCl,gas 0.9894E-25 -25.005 0.3607E-23 -23.443 0.2280E-19 0.2453E-21
andradite 0.7544E-03 -3.122 0.3833 -0.416 0.6150 0.9960E-01
brucite 0.2690E-01 -1.570 1.569 0.196 2.517 0.6626
lizardite 0.2016 -0.695 55.87 1.747 89.64 21.47
magnetite 0.1930E-01 -1.714 4.468 0.650 7.168 0.8593
troilite-low 0.4434E-03 -3.353 0.3898E-01 -1.409 0.6253E-01 0.8061E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4177E-02 0.4177E-01 0.7420 -1.509
CO2,gas 0.7867E-30 0.7867E-29 1.1700 -29.036
CH4,gas 0.5925E-03 0.5925E-02 1.2223 -2.140
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2868E-32 0.2868E-31 1.0000 -31.542
SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244
SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099
HCl,gas 0.1310E-22 0.1310E-21 1.0000 -21.883
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001501 %
Solid products produced: Mass = 62.333551 g Volume = 23.094741 cm3
Porosity: 0.4520% V(tot) - V(min): 0.10486E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 55.4990000 g log = 1.7443
Original solution: 999.9993000 g
Original solution / Rock added: 18.02 (Water/Rock Ratio), log = 1.2557
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.14541E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.24235E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 55.4990000 g
New total amount of reactant added: 56.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4002E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 56.4990000
Water: Moles liquid = 0.5505E+02 kg liquid = 0.9917E+00
Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999
Stoichiometric ionic strength = .4843907E-02 Osmotic coef. = 0.9511
True ionic strength = .1106430E-01
Chg. balance for total moles = -.4002E-13 Max. difference allowed = 0.1892E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17749E-11 -11.7508 0.15723E-11 -11.8035 0.88587E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19056E-03 -3.7200 0.16805E-03 -3.7746 0.88188E+00 -0.0546
4 SO4-- 0.26908E-30 -30.5701 0.17317E-30 -30.7615 0.64357E+00 -0.1914
5 HCO3- 0.10079E-24 -24.9966 0.88917E-25 -25.0510 0.88221E+00 -0.0544
6 HS- 0.14682E-04 -4.8332 0.12948E-04 -4.8878 0.88191E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34823E-02 -2.4581 0.22341E-02 -2.6509 0.64155E+00 -0.1928
9 Mg++ 0.10562E-06 -6.9762 0.67664E-07 -7.1696 0.64061E+00 -0.1934
10 Fe++ 0.18745E-10 -10.7271 0.12012E-10 -10.9204 0.64082E+00 -0.1933
11 Na+ 0.38084E-03 -3.4193 0.33578E-03 -3.4739 0.88169E+00 -0.0547
12 HSiO3- 0.10794E-06 -6.9668 0.95190E-07 -7.0214 0.88188E+00 -0.0546
13 Ca(HSiO3)+ 0.24614E-08 -8.6088 0.21715E-08 -8.6632 0.88224E+00 -0.0544
14 Mg(HSiO3)+ 0.13257E-12 -12.8776 0.11696E-12 -12.9320 0.88224E+00 -0.0544
15 NaHSiO3,aq 0.21602E-08 -8.6655 0.21602E-08 -8.6655 0.10000E+01 0.0000
16 CH4,aq 0.85564E-05 -5.0677 0.85468E-05 -5.0682 0.99888E+00 -0.0005
26 CaCl+ 0.21666E-06 -6.6642 0.19115E-06 -6.7186 0.88224E+00 -0.0544
27 CaCl2,aq 0.14245E-10 -10.8463 0.14245E-10 -10.8463 0.10000E+01 0.0000
28 CaOH+ 0.23590E-03 -3.6273 0.20812E-03 -3.6817 0.88224E+00 -0.0544
30 HCl,aq 0.51825E-16 -16.2855 0.51825E-16 -16.2855 0.10000E+01 0.0000
35 FeCl+ 0.15787E-14 -14.8017 0.13928E-14 -14.8561 0.88224E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42129E-08 -8.3754 0.37168E-08 -8.4298 0.88224E+00 -0.0544
40 HFeO2- 0.21975E-04 -4.6581 0.19379E-04 -4.7127 0.88188E+00 -0.0546
41 FeO+ 0.60610E-18 -18.2175 0.53472E-18 -18.2719 0.88224E+00 -0.0544
43 FeO2- 0.26005E-10 -10.5849 0.22933E-10 -10.6395 0.88188E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77901E-02 -2.1085 0.77813E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.94244E-11 -11.0257 0.83146E-11 -11.0802 0.88224E+00 -0.0544
49 MgOH+ 0.10115E-06 -6.9950 0.89242E-07 -7.0494 0.88224E+00 -0.0544
50 NaCl,aq 0.94042E-08 -8.0267 0.94042E-08 -8.0267 0.10000E+01 0.0000
51 NaOH,aq 0.13391E-05 -5.8732 0.13391E-05 -5.8732 0.10000E+01 0.0000
53 OH- 0.73546E-02 -2.1334 0.64849E-02 -2.1881 0.88175E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4006E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1774896E-11 -.9605505E-02 -.9678775E+01 0.0000
2 H2O 0.1000000E+01 0.5552368E+02 0.9999661E+06 0.0000
3 Cl- 0.1905618E-03 0.1907879E-03 0.6761910E+01 8.0289
4 SO4-- 0.2690801E-30 -.1956078E-02 -.1878458E+03 -7.1546
5 HCO3- 0.1007885E-24 0.8556377E-05 0.5219245E+00 -13.2476
6 HS- 0.1468205E-04 0.1970760E-02 0.6515679E+02 6.9157
7 H4SiO4 0.1036664E-08 0.1135978E-06 0.1091511E-01 -8.9844
8 Ca++ 0.3482307E-02 0.3718425E-02 0.1489809E+03 20.9560
9 Mg++ 0.1056237E-06 0.2067874E-06 0.5025859E-02 16.4373
10 Fe++ 0.1874508E-10 0.2199852E-04 0.1228171E+01 12.6865
11 Na+ 0.3808418E-03 0.3821925E-03 0.8783807E+01 8.3295
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1418894E+01 -.9526257E-02 -.1407417E+01 -.1950812E-02
2 H2O 0.5539175E+02 0.5506560E+02 0.3183179E+00 0.7840583E-02
3 Cl- 0.1892139E-03 0.1892139E-03 0.1031968E-24 0.0000000E+00
4 SO4-- 0.1210897E-02 -.1939940E-02 0.5106233E-02 -.1955396E-02
5 HCO3- 0.1307000E-04 0.8485784E-05 0.0000000E+00 0.4584216E-05
6 HS- -.7451491E-03 0.1954501E-02 -.4655046E-02 0.1955396E-02
7 H4SiO4 0.4128339E+00 0.1126606E-06 0.4128338E+00 0.0000000E+00
8 Ca++ 0.6059300E-02 0.3687747E-02 0.2371553E-02 0.0000000E+00
9 Mg++ 0.6431806E+00 0.2050813E-06 0.6431804E+00 0.0000000E+00
10 Fe++ 0.6095728E-01 0.2181702E-04 0.6093546E-01 0.0000000E+00
11 Na+ 0.3790392E-03 0.3790392E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1249E-15 Mass of aqueous solution: 0.992057E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 56.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3275E-04 -4.485 0.5899E-03 -3.229 3.591 0.5592E-01
CO2,gas 0.6086E-32 -32.216 0.2679E-30 -30.572 0.1631E-26 0.1818E-28
CH4,gas 0.4584E-05 -5.339 0.7353E-04 -4.134 0.4477 0.1386E-01
H2,gas 0.7803E-02 -2.108 0.1576E-01 -1.802 95.96 19.47
H2S,gas 0.1372E-11 -11.863 0.4674E-10 -10.330 0.2846E-06 0.3169E-08
S2,gas 0.8117E-48 -48.091 0.5205E-46 -46.284 0.3168E-42 0.2012E-44
CO,gas 0.2220E-34 -34.654 0.6219E-33 -33.206 0.3786E-29 0.5504E-31
SO3,gas 0.4467E-81 -81.350 0.3576E-79 -79.447 0.2177E-75 0.1107E-77
SO2,gas 0.6242E-51 -51.205 0.3998E-49 -49.398 0.2434E-45 0.1547E-47
HCl,gas 0.1032E-24 -24.986 0.3763E-23 -23.425 0.2291E-19 0.2558E-21
andradite 0.7905E-03 -3.102 0.4017 -0.396 0.6330 0.1044
brucite 0.2749E-01 -1.561 1.603 0.205 2.526 0.6771
lizardite 0.2052 -0.688 56.87 1.755 89.62 21.85
magnetite 0.1963E-01 -1.707 4.545 0.658 7.162 0.8741
troilite-low 0.4512E-03 -3.346 0.3966E-01 -1.402 0.6250E-01 0.8203E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4177E-02 0.4177E-01 0.7419 -1.509
CO2,gas 0.7763E-30 0.7763E-29 1.1709 -29.041
CH4,gas 0.5847E-03 0.5847E-02 1.2232 -2.146
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2832E-32 0.2832E-31 1.0000 -31.548
SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244
SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099
HCl,gas 0.1316E-22 0.1316E-21 1.0000 -21.881
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001556 %
Solid products produced: Mass = 63.461256 g Volume = 23.512083 cm3
Porosity: 0.3708% V(tot) - V(min): 0.87517E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 56.4990000 g log = 1.7520
Original solution: 999.9993000 g
Original solution / Rock added: 17.70 (Water/Rock Ratio), log = 1.2480
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.16358E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.29081E-10
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 56.4990000 g
New total amount of reactant added: 57.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4044E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 57.4990000
Water: Moles liquid = 0.5504E+02 kg liquid = 0.9916E+00
Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999
Stoichiometric ionic strength = .4844513E-02 Osmotic coef. = 0.9510
True ionic strength = .1106541E-01
Chg. balance for total moles = -.4044E-13 Max. difference allowed = 0.1901E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17746E-11 -11.7509 0.15721E-11 -11.8035 0.88587E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19150E-03 -3.7178 0.16888E-03 -3.7724 0.88188E+00 -0.0546
4 SO4-- 0.26915E-30 -30.5700 0.17322E-30 -30.7614 0.64356E+00 -0.1914
5 HCO3- 0.99556E-25 -25.0019 0.87829E-25 -25.0564 0.88221E+00 -0.0544
6 HS- 0.14684E-04 -4.8331 0.12950E-04 -4.8877 0.88190E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34814E-02 -2.4582 0.22334E-02 -2.6510 0.64154E+00 -0.1928
9 Mg++ 0.10560E-06 -6.9764 0.67644E-07 -7.1698 0.64060E+00 -0.1934
10 Fe++ 0.18740E-10 -10.7272 0.12009E-10 -10.9205 0.64081E+00 -0.1933
11 Na+ 0.38479E-03 -3.4148 0.33926E-03 -3.4695 0.88168E+00 -0.0547
12 HSiO3- 0.10796E-06 -6.9668 0.95203E-07 -7.0213 0.88188E+00 -0.0546
13 Ca(HSiO3)+ 0.24610E-08 -8.6089 0.21712E-08 -8.6633 0.88223E+00 -0.0544
14 Mg(HSiO3)+ 0.13255E-12 -12.8776 0.11694E-12 -12.9320 0.88223E+00 -0.0544
15 NaHSiO3,aq 0.21830E-08 -8.6610 0.21830E-08 -8.6610 0.10000E+01 0.0000
16 CH4,aq 0.84507E-05 -5.0731 0.84413E-05 -5.0736 0.99888E+00 -0.0005
26 CaCl+ 0.21767E-06 -6.6622 0.19203E-06 -6.7166 0.88223E+00 -0.0544
27 CaCl2,aq 0.14382E-10 -10.8422 0.14382E-10 -10.8422 0.10000E+01 0.0000
28 CaOH+ 0.23587E-03 -3.6273 0.20809E-03 -3.6817 0.88223E+00 -0.0544
30 HCl,aq 0.52073E-16 -16.2834 0.52073E-16 -16.2834 0.10000E+01 0.0000
35 FeCl+ 0.15861E-14 -14.7997 0.13993E-14 -14.8541 0.88223E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42123E-08 -8.3755 0.37162E-08 -8.4299 0.88223E+00 -0.0544
40 HFeO2- 0.21978E-04 -4.6580 0.19382E-04 -4.7126 0.88188E+00 -0.0546
41 FeO+ 0.60601E-18 -18.2175 0.53464E-18 -18.2719 0.88223E+00 -0.0544
43 FeO2- 0.26009E-10 -10.5849 0.22937E-10 -10.6395 0.88188E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77901E-02 -2.1085 0.77814E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.94682E-11 -11.0237 0.83532E-11 -11.0781 0.88223E+00 -0.0544
49 MgOH+ 0.10114E-06 -6.9951 0.89229E-07 -7.0495 0.88223E+00 -0.0544
50 NaCl,aq 0.95486E-08 -8.0201 0.95486E-08 -8.0201 0.10000E+01 0.0000
51 NaOH,aq 0.13532E-05 -5.8686 0.13532E-05 -5.8686 0.10000E+01 0.0000
53 OH- 0.73557E-02 -2.1334 0.64858E-02 -2.1880 0.88175E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4041E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1774648E-11 -.9606607E-02 -.9679884E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999660E+06 0.0000
3 Cl- 0.1915032E-03 0.1917305E-03 0.6795316E+01 8.0311
4 SO4-- 0.2691541E-30 -.1955987E-02 -.1878370E+03 -7.1544
5 HCO3- 0.9955620E-25 0.8450748E-05 0.5154812E+00 -13.2528
6 HS- 0.1468420E-04 0.1970671E-02 0.6515384E+02 6.9158
7 H4SiO4 0.1036664E-08 0.1136362E-06 0.1091881E-01 -8.9844
8 Ca++ 0.3481369E-02 0.3717456E-02 0.1489420E+03 20.9560
9 Mg++ 0.1055951E-06 0.2067448E-06 0.5024823E-02 16.4373
10 Fe++ 0.1874006E-10 0.2200184E-04 0.1228356E+01 12.6865
11 Na+ 0.3847920E-03 0.3861569E-03 0.8874920E+01 8.3341
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1444008E+01 -.9525952E-02 -.1432460E+01 -.2022373E-02
2 H2O 0.5538970E+02 0.5505752E+02 0.3240523E+00 0.8128140E-02
3 Cl- 0.1901208E-03 0.1901208E-03 0.1074940E-24 0.0000000E+00
4 SO4-- 0.1231878E-02 -.1939565E-02 0.5198506E-02 -.2027063E-02
5 HCO3- 0.1307000E-04 0.8379797E-05 0.0000000E+00 0.4690203E-05
6 HS- -.7583378E-03 0.1954126E-02 -.4739527E-02 0.2027063E-02
7 H4SiO4 0.4201408E+00 0.1126822E-06 0.4201407E+00 0.0000000E+00
8 Ca++ 0.6166290E-02 0.3686245E-02 0.2480045E-02 0.0000000E+00
9 Mg++ 0.6545645E+00 0.2050090E-06 0.6545643E+00 0.0000000E+00
10 Fe++ 0.6203619E-01 0.2181712E-04 0.6201437E-01 0.0000000E+00
11 Na+ 0.3829149E-03 0.3829149E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.3747E-15 Mass of aqueous solution: 0.991912E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 57.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3396E-04 -4.469 0.6116E-03 -3.214 3.592 0.5796E-01
CO2,gas 0.6227E-32 -32.206 0.2740E-30 -30.562 0.1609E-26 0.1861E-28
CH4,gas 0.4690E-05 -5.329 0.7523E-04 -4.124 0.4418 0.1419E-01
H2,gas 0.8089E-02 -2.092 0.1634E-01 -1.787 95.97 20.18
H2S,gas 0.1422E-11 -11.847 0.4846E-10 -10.315 0.2846E-06 0.3285E-08
S2,gas 0.8414E-48 -48.075 0.5395E-46 -46.268 0.3169E-42 0.2086E-44
CO,gas 0.2273E-34 -34.643 0.6367E-33 -33.196 0.3739E-29 0.5635E-31
SO3,gas 0.4631E-81 -81.334 0.3707E-79 -79.431 0.2177E-75 0.1148E-77
SO2,gas 0.6471E-51 -51.189 0.4145E-49 -49.382 0.2434E-45 0.1604E-47
HCl,gas 0.1075E-24 -24.969 0.3919E-23 -23.407 0.2302E-19 0.2665E-21
andradite 0.8267E-03 -3.083 0.4201 -0.377 0.6504 0.1091
brucite 0.2807E-01 -1.552 1.638 0.214 2.535 0.6915
lizardite 0.2088 -0.680 57.87 1.762 89.60 22.23
magnetite 0.1997E-01 -1.700 4.622 0.665 7.157 0.8889
troilite-low 0.4590E-03 -3.338 0.4035E-01 -1.394 0.6247E-01 0.8345E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4178E-02 0.4178E-01 0.7418 -1.509
CO2,gas 0.7661E-30 0.7661E-29 1.1718 -29.047
CH4,gas 0.5770E-03 0.5770E-02 1.2241 -2.151
H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2797E-32 0.2797E-31 1.0000 -31.553
SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244
SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099
HCl,gas 0.1322E-22 0.1322E-21 1.0000 -21.879
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001612 %
Solid products produced: Mass = 64.588961 g Volume = 23.929425 cm3
Porosity: 0.2924% V(tot) - V(min): 0.70175E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 57.4990000 g log = 1.7597
Original solution: 999.9993000 g
Original solution / Rock added: 17.39 (Water/Rock Ratio), log = 1.2403
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.17570E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 57.4990000 g
New total amount of reactant added: 58.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4042E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 58.4990000
Water: Moles liquid = 0.5503E+02 kg liquid = 0.9915E+00
Moles total = 0.5539E+02 kg total = 0.9978E+00 Activity = 0.9999
Stoichiometric ionic strength = .4845118E-02 Osmotic coef. = 0.9510
True ionic strength = .1106651E-01
Chg. balance for total moles = -.4042E-13 Max. difference allowed = 0.1910E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17744E-11 -11.7509 0.15719E-11 -11.8036 0.88587E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19244E-03 -3.7157 0.16971E-03 -3.7703 0.88187E+00 -0.0546
4 SO4-- 0.26923E-30 -30.5699 0.17326E-30 -30.7613 0.64355E+00 -0.1914
5 HCO3- 0.98355E-25 -25.0072 0.86769E-25 -25.0616 0.88220E+00 -0.0544
6 HS- 0.14686E-04 -4.8331 0.12952E-04 -4.8877 0.88190E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34804E-02 -2.4584 0.22328E-02 -2.6511 0.64153E+00 -0.1928
9 Mg++ 0.10557E-06 -6.9765 0.67625E-07 -7.1699 0.64059E+00 -0.1934
10 Fe++ 0.18735E-10 -10.7273 0.12005E-10 -10.9206 0.64080E+00 -0.1933
11 Na+ 0.38874E-03 -3.4103 0.34275E-03 -3.4650 0.88168E+00 -0.0547
12 HSiO3- 0.10797E-06 -6.9667 0.95217E-07 -7.0213 0.88187E+00 -0.0546
13 Ca(HSiO3)+ 0.24607E-08 -8.6089 0.21709E-08 -8.6634 0.88223E+00 -0.0544
14 Mg(HSiO3)+ 0.13253E-12 -12.8777 0.11692E-12 -12.9321 0.88223E+00 -0.0544
15 NaHSiO3,aq 0.22057E-08 -8.6565 0.22057E-08 -8.6565 0.10000E+01 0.0000
16 CH4,aq 0.83478E-05 -5.0784 0.83384E-05 -5.0789 0.99888E+00 -0.0005
26 CaCl+ 0.21868E-06 -6.6602 0.19292E-06 -6.7146 0.88223E+00 -0.0544
27 CaCl2,aq 0.14519E-10 -10.8381 0.14519E-10 -10.8381 0.10000E+01 0.0000
28 CaOH+ 0.23583E-03 -3.6274 0.20806E-03 -3.6818 0.88223E+00 -0.0544
30 HCl,aq 0.52321E-16 -16.2813 0.52321E-16 -16.2813 0.10000E+01 0.0000
35 FeCl+ 0.15934E-14 -14.7977 0.14057E-14 -14.8521 0.88223E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42117E-08 -8.3755 0.37157E-08 -8.4300 0.88223E+00 -0.0544
40 HFeO2- 0.21982E-04 -4.6579 0.19385E-04 -4.7125 0.88187E+00 -0.0546
41 FeO+ 0.60593E-18 -18.2176 0.53457E-18 -18.2720 0.88223E+00 -0.0544
43 FeO2- 0.26013E-10 -10.5848 0.22940E-10 -10.6394 0.88187E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77902E-02 -2.1085 0.77815E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.95120E-11 -11.0217 0.83918E-11 -11.0761 0.88223E+00 -0.0544
49 MgOH+ 0.10113E-06 -6.9951 0.89216E-07 -7.0496 0.88223E+00 -0.0544
50 NaCl,aq 0.96940E-08 -8.0135 0.96940E-08 -8.0135 0.10000E+01 0.0000
51 NaOH,aq 0.13673E-05 -5.8641 0.13673E-05 -5.8641 0.10000E+01 0.0000
53 OH- 0.73568E-02 -2.1333 0.64868E-02 -2.1880 0.88174E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4073E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1774399E-11 -.9607709E-02 -.9680993E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999659E+06 0.0000
3 Cl- 0.1924449E-03 0.1926733E-03 0.6828731E+01 8.0333
4 SO4-- 0.2692285E-30 -.1955898E-02 -.1878284E+03 -7.1541
5 HCO3- 0.9835525E-25 0.8347799E-05 0.5092015E+00 -13.2581
6 HS- 0.1468636E-04 0.1970584E-02 0.6515097E+02 6.9159
7 H4SiO4 0.1036664E-08 0.1136747E-06 0.1092250E-01 -8.9844
8 Ca++ 0.3480431E-02 0.3716486E-02 0.1489032E+03 20.9560
9 Mg++ 0.1055666E-06 0.2067022E-06 0.5023787E-02 16.4373
10 Fe++ 0.1873504E-10 0.2200517E-04 0.1228542E+01 12.6865
11 Na+ 0.3887434E-03 0.3901226E-03 0.8966060E+01 8.3386
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1469122E+01 -.9525648E-02 -.1457503E+01 -.2093935E-02
2 H2O 0.5538765E+02 0.5504945E+02 0.3297867E+00 0.8415695E-02
3 Cl- 0.1910277E-03 0.1910277E-03 0.1118276E-24 0.0000000E+00
4 SO4-- 0.1252859E-02 -.1939192E-02 0.5290779E-02 -.2098729E-02
5 HCO3- 0.1307000E-04 0.8276499E-05 0.0000000E+00 0.4793501E-05
6 HS- -.7715265E-03 0.1953753E-02 -.4824008E-02 0.2098729E-02
7 H4SiO4 0.4274478E+00 0.1127038E-06 0.4274476E+00 0.0000000E+00
8 Ca++ 0.6273280E-02 0.3684743E-02 0.2588537E-02 0.0000000E+00
9 Mg++ 0.6659484E+00 0.2049368E-06 0.6659482E+00 0.0000000E+00
10 Fe++ 0.6311509E-01 0.2181722E-04 0.6309328E-01 0.0000000E+00
11 Na+ 0.3867905E-03 0.3867905E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.991766E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 58.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3516E-04 -4.454 0.6333E-03 -3.198 3.592 0.6001E-01
CO2,gas 0.6364E-32 -32.196 0.2801E-30 -30.553 0.1589E-26 0.1904E-28
CH4,gas 0.4794E-05 -5.319 0.7689E-04 -4.114 0.4361 0.1451E-01
H2,gas 0.8376E-02 -2.077 0.1692E-01 -1.772 95.97 20.90
H2S,gas 0.1472E-11 -11.832 0.5017E-10 -10.300 0.2846E-06 0.3401E-08
S2,gas 0.8712E-48 -48.060 0.5586E-46 -46.253 0.3169E-42 0.2160E-44
CO,gas 0.2325E-34 -34.634 0.6512E-33 -33.186 0.3694E-29 0.5763E-31
SO3,gas 0.4794E-81 -81.319 0.3839E-79 -79.416 0.2177E-75 0.1188E-77
SO2,gas 0.6699E-51 -51.174 0.4292E-49 -49.367 0.2434E-45 0.1661E-47
HCl,gas 0.1118E-24 -24.951 0.4077E-23 -23.390 0.2313E-19 0.2772E-21
andradite 0.8628E-03 -3.064 0.4385 -0.358 0.6672 0.1139
brucite 0.2866E-01 -1.543 1.672 0.223 2.544 0.7060
lizardite 0.2124 -0.673 58.87 1.770 89.58 22.61
magnetite 0.2030E-01 -1.692 4.700 0.672 7.151 0.9038
troilite-low 0.4668E-03 -3.331 0.4103E-01 -1.387 0.6244E-01 0.8486E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4178E-02 0.4178E-01 0.7417 -1.509
CO2,gas 0.7562E-30 0.7562E-29 1.1727 -29.052
CH4,gas 0.5696E-03 0.5696E-02 1.2250 -2.156
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2762E-32 0.2762E-31 1.0000 -31.559
SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244
SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099
HCl,gas 0.1329E-22 0.1329E-21 1.0000 -21.877
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001667 %
Solid products produced: Mass = 65.716667 g Volume = 24.346767 cm3
Porosity: 0.2165% V(tot) - V(min): 0.52833E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 58.4990000 g log = 1.7671
Original solution: 999.9993000 g
Original solution / Rock added: 17.09 (Water/Rock Ratio), log = 1.2329
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 58.4990000 g
New total amount of reactant added: 59.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4040E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 59.4990000
Water: Moles liquid = 0.5503E+02 kg liquid = 0.9913E+00
Moles total = 0.5539E+02 kg total = 0.9978E+00 Activity = 0.9999
Stoichiometric ionic strength = .4845720E-02 Osmotic coef. = 0.9510
True ionic strength = .1106762E-01
Chg. balance for total moles = -.4040E-13 Max. difference allowed = 0.1919E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17742E-11 -11.7510 0.15717E-11 -11.8036 0.88586E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19339E-03 -3.7136 0.17054E-03 -3.7682 0.88187E+00 -0.0546
4 SO4-- 0.26930E-30 -30.5698 0.17331E-30 -30.7612 0.64353E+00 -0.1914
5 HCO3- 0.97184E-25 -25.0124 0.85736E-25 -25.0668 0.88220E+00 -0.0544
6 HS- 0.14689E-04 -4.8330 0.12954E-04 -4.8876 0.88190E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34795E-02 -2.4585 0.22322E-02 -2.6513 0.64152E+00 -0.1928
9 Mg++ 0.10554E-06 -6.9766 0.67605E-07 -7.1700 0.64058E+00 -0.1934
10 Fe++ 0.18730E-10 -10.7275 0.12002E-10 -10.9207 0.64079E+00 -0.1933
11 Na+ 0.39270E-03 -3.4059 0.34623E-03 -3.4606 0.88167E+00 -0.0547
12 HSiO3- 0.10799E-06 -6.9666 0.95231E-07 -7.0212 0.88187E+00 -0.0546
13 Ca(HSiO3)+ 0.24603E-08 -8.6090 0.21706E-08 -8.6634 0.88223E+00 -0.0544
14 Mg(HSiO3)+ 0.13251E-12 -12.8777 0.11690E-12 -12.9322 0.88223E+00 -0.0544
15 NaHSiO3,aq 0.22284E-08 -8.6520 0.22284E-08 -8.6520 0.10000E+01 0.0000
16 CH4,aq 0.82474E-05 -5.0837 0.82382E-05 -5.0842 0.99888E+00 -0.0005
26 CaCl+ 0.21968E-06 -6.6582 0.19381E-06 -6.7126 0.88223E+00 -0.0544
27 CaCl2,aq 0.14658E-10 -10.8339 0.14658E-10 -10.8339 0.10000E+01 0.0000
28 CaOH+ 0.23580E-03 -3.6275 0.20803E-03 -3.6819 0.88223E+00 -0.0544
30 HCl,aq 0.52569E-16 -16.2793 0.52569E-16 -16.2793 0.10000E+01 0.0000
35 FeCl+ 0.16007E-14 -14.7957 0.14122E-14 -14.8501 0.88223E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42111E-08 -8.3756 0.37152E-08 -8.4300 0.88223E+00 -0.0544
40 HFeO2- 0.21985E-04 -4.6579 0.19388E-04 -4.7125 0.88187E+00 -0.0546
41 FeO+ 0.60584E-18 -18.2176 0.53449E-18 -18.2721 0.88223E+00 -0.0544
43 FeO2- 0.26017E-10 -10.5847 0.22943E-10 -10.6393 0.88187E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77903E-02 -2.1084 0.77815E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.95558E-11 -11.0197 0.84304E-11 -11.0742 0.88223E+00 -0.0544
49 MgOH+ 0.10111E-06 -6.9952 0.89203E-07 -7.0496 0.88223E+00 -0.0544
50 NaCl,aq 0.98404E-08 -8.0070 0.98404E-08 -8.0070 0.10000E+01 0.0000
51 NaOH,aq 0.13814E-05 -5.8597 0.13814E-05 -5.8597 0.10000E+01 0.0000
53 OH- 0.73579E-02 -2.1332 0.64877E-02 -2.1879 0.88174E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4021E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1774151E-11 -.9608811E-02 -.9682103E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999658E+06 0.0000
3 Cl- 0.1933869E-03 0.1936165E-03 0.6862157E+01 8.0355
4 SO4-- 0.2693031E-30 -.1955811E-02 -.1878201E+03 -7.1539
5 HCO3- 0.9718444E-25 0.8247426E-05 0.5030789E+00 -13.2632
6 HS- 0.1468851E-04 0.1970500E-02 0.6514817E+02 6.9160
7 H4SiO4 0.1036664E-08 0.1137132E-06 0.1092620E-01 -8.9844
8 Ca++ 0.3479493E-02 0.3715517E-02 0.1488643E+03 20.9560
9 Mg++ 0.1055381E-06 0.2066596E-06 0.5022751E-02 16.4373
10 Fe++ 0.1873002E-10 0.2200850E-04 0.1228728E+01 12.6865
11 Na+ 0.3926959E-03 0.3940894E-03 0.9057227E+01 8.3430
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1494236E+01 -.9525344E-02 -.1482545E+01 -.2165497E-02
2 H2O 0.5538560E+02 0.5504138E+02 0.3355211E+00 0.8703250E-02
3 Cl- 0.1919346E-03 0.1919346E-03 0.1161973E-24 0.0000000E+00
4 SO4-- 0.1273839E-02 -.1938822E-02 0.5383053E-02 -.2170391E-02
5 HCO3- 0.1307000E-04 0.8175785E-05 0.0000000E+00 0.4894215E-05
6 HS- -.7847152E-03 0.1953383E-02 -.4908490E-02 0.2170391E-02
7 H4SiO4 0.4347547E+00 0.1127254E-06 0.4347546E+00 0.0000000E+00
8 Ca++ 0.6380270E-02 0.3683242E-02 0.2697028E-02 0.0000000E+00
9 Mg++ 0.6773324E+00 0.2048645E-06 0.6773322E+00 0.0000000E+00
10 Fe++ 0.6419400E-01 0.2181732E-04 0.6417219E-01 0.0000000E+00
11 Na+ 0.3906661E-03 0.3906661E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.991621E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 59.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3637E-04 -4.439 0.6550E-03 -3.184 3.593 0.6206E-01
CO2,gas 0.6497E-32 -32.187 0.2859E-30 -30.544 0.1568E-26 0.1945E-28
CH4,gas 0.4894E-05 -5.310 0.7850E-04 -4.105 0.4306 0.1482E-01
H2,gas 0.8662E-02 -2.062 0.1750E-01 -1.757 95.98 21.61
H2S,gas 0.1522E-11 -11.817 0.5188E-10 -10.285 0.2846E-06 0.3517E-08
S2,gas 0.9009E-48 -48.045 0.5777E-46 -46.238 0.3169E-42 0.2233E-44
CO,gas 0.2375E-34 -34.624 0.6653E-33 -33.177 0.3649E-29 0.5888E-31
SO3,gas 0.4958E-81 -81.305 0.3970E-79 -79.401 0.2177E-75 0.1229E-77
SO2,gas 0.6928E-51 -51.159 0.4438E-49 -49.353 0.2434E-45 0.1717E-47
HCl,gas 0.1162E-24 -24.935 0.4237E-23 -23.373 0.2324E-19 0.2880E-21
andradite 0.8990E-03 -3.046 0.4569 -0.340 0.6835 0.1187
brucite 0.2925E-01 -1.534 1.706 0.232 2.552 0.7204
lizardite 0.2160 -0.665 59.86 1.777 89.56 23.00
magnetite 0.2063E-01 -1.685 4.777 0.679 7.146 0.9186
troilite-low 0.4746E-03 -3.324 0.4172E-01 -1.380 0.6241E-01 0.8628E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4179E-02 0.4179E-01 0.7417 -1.509
CO2,gas 0.7465E-30 0.7465E-29 1.1735 -29.057
CH4,gas 0.5623E-03 0.5623E-02 1.2259 -2.162
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2729E-32 0.2729E-31 1.0000 -31.564
SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244
SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099
HCl,gas 0.1335E-22 0.1335E-21 1.0000 -21.874
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001722 %
Solid products produced: Mass = 66.844372 g Volume = 24.764109 cm3
Porosity: 0.1431% V(tot) - V(min): 0.35491E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 59.4990000 g log = 1.7745
Original solution: 999.9993000 g
Original solution / Rock added: 16.81 (Water/Rock Ratio), log = 1.2255
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 59.4990000 g
New total amount of reactant added: 60.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4059E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 60.4990000
Water: Moles liquid = 0.5502E+02 kg liquid = 0.9912E+00
Moles total = 0.5538E+02 kg total = 0.9978E+00 Activity = 0.9999
Stoichiometric ionic strength = .4846321E-02 Osmotic coef. = 0.9510
True ionic strength = .1106873E-01
Chg. balance for total moles = -.4059E-13 Max. difference allowed = 0.1928E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17739E-11 -11.7511 0.15714E-11 -11.8037 0.88586E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19433E-03 -3.7115 0.17137E-03 -3.7661 0.88186E+00 -0.0546
4 SO4-- 0.26938E-30 -30.5696 0.17335E-30 -30.7611 0.64352E+00 -0.1914
5 HCO3- 0.96043E-25 -25.0175 0.84728E-25 -25.0720 0.88220E+00 -0.0544
6 HS- 0.14691E-04 -4.8330 0.12956E-04 -4.8875 0.88189E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34786E-02 -2.4586 0.22315E-02 -2.6514 0.64151E+00 -0.1928
9 Mg++ 0.10551E-06 -6.9767 0.67586E-07 -7.1701 0.64057E+00 -0.1934
10 Fe++ 0.18725E-10 -10.7276 0.11999E-10 -10.9209 0.64078E+00 -0.1933
11 Na+ 0.39665E-03 -3.4016 0.34971E-03 -3.4563 0.88167E+00 -0.0547
12 HSiO3- 0.10800E-06 -6.9666 0.95245E-07 -7.0212 0.88186E+00 -0.0546
13 Ca(HSiO3)+ 0.24600E-08 -8.6091 0.21703E-08 -8.6635 0.88222E+00 -0.0544
14 Mg(HSiO3)+ 0.13249E-12 -12.8778 0.11689E-12 -12.9322 0.88222E+00 -0.0544
15 NaHSiO3,aq 0.22512E-08 -8.6476 0.22512E-08 -8.6476 0.10000E+01 0.0000
16 CH4,aq 0.81495E-05 -5.0889 0.81404E-05 -5.0894 0.99888E+00 -0.0005
26 CaCl+ 0.22069E-06 -6.6562 0.19470E-06 -6.7106 0.88222E+00 -0.0544
27 CaCl2,aq 0.14796E-10 -10.8298 0.14796E-10 -10.8298 0.10000E+01 0.0000
28 CaOH+ 0.23577E-03 -3.6275 0.20800E-03 -3.6819 0.88222E+00 -0.0544
30 HCl,aq 0.52818E-16 -16.2772 0.52818E-16 -16.2772 0.10000E+01 0.0000
35 FeCl+ 0.16081E-14 -14.7937 0.14187E-14 -14.8481 0.88222E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42106E-08 -8.3757 0.37146E-08 -8.4301 0.88222E+00 -0.0544
40 HFeO2- 0.21988E-04 -4.6578 0.19391E-04 -4.7124 0.88186E+00 -0.0546
41 FeO+ 0.60576E-18 -18.2177 0.53441E-18 -18.2721 0.88222E+00 -0.0544
43 FeO2- 0.26020E-10 -10.5847 0.22947E-10 -10.6393 0.88186E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77903E-02 -2.1084 0.77816E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.95996E-11 -11.0177 0.84690E-11 -11.0722 0.88222E+00 -0.0544
49 MgOH+ 0.10110E-06 -6.9953 0.89191E-07 -7.0497 0.88222E+00 -0.0544
50 NaCl,aq 0.99878E-08 -8.0005 0.99878E-08 -8.0005 0.10000E+01 0.0000
51 NaOH,aq 0.13955E-05 -5.8553 0.13955E-05 -5.8553 0.10000E+01 0.0000
53 OH- 0.73590E-02 -2.1332 0.64886E-02 -2.1878 0.88173E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4062E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1773902E-11 -.9609914E-02 -.9683213E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999657E+06 0.0000
3 Cl- 0.1943291E-03 0.1945599E-03 0.6895592E+01 8.0376
4 SO4-- 0.2693780E-30 -.1955726E-02 -.1878120E+03 -7.1537
5 HCO3- 0.9604263E-25 0.8149532E-05 0.4971074E+00 -13.2683
6 HS- 0.1469067E-04 0.1970417E-02 0.6514543E+02 6.9162
7 H4SiO4 0.1036664E-08 0.1137517E-06 0.1092990E-01 -8.9844
8 Ca++ 0.3478555E-02 0.3714547E-02 0.1488254E+03 20.9560
9 Mg++ 0.1055096E-06 0.2066170E-06 0.5021716E-02 16.4373
10 Fe++ 0.1872500E-10 0.2201183E-04 0.1228913E+01 12.6865
11 Na+ 0.3966496E-03 0.3980573E-03 0.9148420E+01 8.3474
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1519350E+01 -.9525039E-02 -.1507588E+01 -.2237060E-02
2 H2O 0.5538355E+02 0.5503331E+02 0.3412555E+00 0.8990804E-02
3 Cl- 0.1928415E-03 0.1928415E-03 0.1206033E-24 0.0000000E+00
4 SO4-- 0.1294820E-02 -.1938454E-02 0.5475326E-02 -.2242052E-02
5 HCO3- 0.1307000E-04 0.8077556E-05 0.0000000E+00 0.4992444E-05
6 HS- -.7979039E-03 0.1953015E-02 -.4992971E-02 0.2242052E-02
7 H4SiO4 0.4420616E+00 0.1127471E-06 0.4420615E+00 0.0000000E+00
8 Ca++ 0.6487260E-02 0.3681740E-02 0.2805520E-02 0.0000000E+00
9 Mg++ 0.6887163E+00 0.2047922E-06 0.6887161E+00 0.0000000E+00
10 Fe++ 0.6527291E-01 0.2181742E-04 0.6525109E-01 0.0000000E+00
11 Na+ 0.3945417E-03 0.3945417E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.991475E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 60.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3757E-04 -4.425 0.6767E-03 -3.170 3.593 0.6410E-01
CO2,gas 0.6627E-32 -32.179 0.2917E-30 -30.535 0.1549E-26 0.1985E-28
CH4,gas 0.4992E-05 -5.302 0.8008E-04 -4.096 0.4252 0.1513E-01
H2,gas 0.8948E-02 -2.048 0.1808E-01 -1.743 95.98 22.33
H2S,gas 0.1573E-11 -11.803 0.5360E-10 -10.271 0.2846E-06 0.3634E-08
S2,gas 0.9307E-48 -48.031 0.5968E-46 -46.224 0.3169E-42 0.2307E-44
CO,gas 0.2425E-34 -34.615 0.6791E-33 -33.168 0.3606E-29 0.6010E-31
SO3,gas 0.5122E-81 -81.291 0.4101E-79 -79.387 0.2177E-75 0.1270E-77
SO2,gas 0.7157E-51 -51.145 0.4585E-49 -49.339 0.2434E-45 0.1774E-47
HCl,gas 0.1206E-24 -24.919 0.4397E-23 -23.357 0.2335E-19 0.2990E-21
andradite 0.9352E-03 -3.029 0.4752 -0.323 0.6992 0.1235
brucite 0.2983E-01 -1.525 1.740 0.241 2.560 0.7348
lizardite 0.2196 -0.658 60.86 1.784 89.54 23.38
magnetite 0.2097E-01 -1.678 4.854 0.686 7.141 0.9334
troilite-low 0.4824E-03 -3.317 0.4240E-01 -1.373 0.6238E-01 0.8770E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4179E-02 0.4179E-01 0.7416 -1.509
CO2,gas 0.7371E-30 0.7371E-29 1.1744 -29.063
CH4,gas 0.5553E-03 0.5553E-02 1.2267 -2.167
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2697E-32 0.2697E-31 1.0000 -31.569
SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244
SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099
HCl,gas 0.1341E-22 0.1341E-21 1.0000 -21.872
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001778 %
Solid products produced: Mass = 67.972077 g Volume = 25.181451 cm3
Porosity: 0.0720% V(tot) - V(min): 0.18149E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 60.4990000 g log = 1.7817
Original solution: 999.9993000 g
Original solution / Rock added: 16.53 (Water/Rock Ratio), log = 1.2183
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.18782E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 60.4990000 g
New total amount of reactant added: 61.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4079E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 61.4990000
Water: Moles liquid = 0.5501E+02 kg liquid = 0.9910E+00
Moles total = 0.5538E+02 kg total = 0.9977E+00 Activity = 0.9999
Stoichiometric ionic strength = .4846921E-02 Osmotic coef. = 0.9510
True ionic strength = .1106984E-01
Chg. balance for total moles = -.4079E-13 Max. difference allowed = 0.1937E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17737E-11 -11.7511 0.15712E-11 -11.8038 0.88585E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19527E-03 -3.7094 0.17220E-03 -3.7640 0.88186E+00 -0.0546
4 SO4-- 0.26945E-30 -30.5695 0.17340E-30 -30.7610 0.64351E+00 -0.1914
5 HCO3- 0.94929E-25 -25.0226 0.83745E-25 -25.0770 0.88219E+00 -0.0544
6 HS- 0.14693E-04 -4.8329 0.12957E-04 -4.8875 0.88189E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34776E-02 -2.4587 0.22309E-02 -2.6515 0.64149E+00 -0.1928
9 Mg++ 0.10548E-06 -6.9768 0.67566E-07 -7.1703 0.64055E+00 -0.1934
10 Fe++ 0.18720E-10 -10.7277 0.11995E-10 -10.9210 0.64076E+00 -0.1933
11 Na+ 0.40060E-03 -3.3973 0.35320E-03 -3.4520 0.88166E+00 -0.0547
12 HSiO3- 0.10802E-06 -6.9665 0.95258E-07 -7.0211 0.88186E+00 -0.0546
13 Ca(HSiO3)+ 0.24597E-08 -8.6091 0.21700E-08 -8.6635 0.88222E+00 -0.0544
14 Mg(HSiO3)+ 0.13247E-12 -12.8779 0.11687E-12 -12.9323 0.88222E+00 -0.0544
15 NaHSiO3,aq 0.22739E-08 -8.6432 0.22739E-08 -8.6432 0.10000E+01 0.0000
16 CH4,aq 0.80540E-05 -5.0940 0.80450E-05 -5.0945 0.99888E+00 -0.0005
26 CaCl+ 0.22170E-06 -6.6542 0.19558E-06 -6.7087 0.88222E+00 -0.0544
27 CaCl2,aq 0.14936E-10 -10.8258 0.14936E-10 -10.8258 0.10000E+01 0.0000
28 CaOH+ 0.23574E-03 -3.6276 0.20797E-03 -3.6820 0.88222E+00 -0.0544
30 HCl,aq 0.53066E-16 -16.2752 0.53066E-16 -16.2752 0.10000E+01 0.0000
35 FeCl+ 0.16154E-14 -14.7917 0.14251E-14 -14.8461 0.88222E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42100E-08 -8.3757 0.37141E-08 -8.4301 0.88222E+00 -0.0544
40 HFeO2- 0.21992E-04 -4.6577 0.19394E-04 -4.7123 0.88186E+00 -0.0546
41 FeO+ 0.60567E-18 -18.2178 0.53433E-18 -18.2722 0.88222E+00 -0.0544
43 FeO2- 0.26024E-10 -10.5846 0.22950E-10 -10.6392 0.88186E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77904E-02 -2.1084 0.77816E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.96434E-11 -11.0158 0.85076E-11 -11.0702 0.88222E+00 -0.0544
49 MgOH+ 0.10108E-06 -6.9953 0.89178E-07 -7.0497 0.88222E+00 -0.0544
50 NaCl,aq 0.10136E-07 -7.9941 0.10136E-07 -7.9941 0.10000E+01 0.0000
51 NaOH,aq 0.14096E-05 -5.8509 0.14096E-05 -5.8509 0.10000E+01 0.0000
53 OH- 0.73600E-02 -2.1331 0.64896E-02 -2.1878 0.88173E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4119E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1773654E-11 -.9611016E-02 -.9684323E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999657E+06 0.0000
3 Cl- 0.1952717E-03 0.1955035E-03 0.6929037E+01 8.0398
4 SO4-- 0.2694531E-30 -.1955644E-02 -.1878040E+03 -7.1534
5 HCO3- 0.9492870E-25 0.8054021E-05 0.4912814E+00 -13.2733
6 HS- 0.1469283E-04 0.1970337E-02 0.6514277E+02 6.9163
7 H4SiO4 0.1036664E-08 0.1137903E-06 0.1093360E-01 -8.9844
8 Ca++ 0.3477617E-02 0.3713577E-02 0.1487866E+03 20.9560
9 Mg++ 0.1054811E-06 0.2065744E-06 0.5020679E-02 16.4373
10 Fe++ 0.1871998E-10 0.2201516E-04 0.1229099E+01 12.6865
11 Na+ 0.4006044E-03 0.4020264E-03 0.9239640E+01 8.3518
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1544464E+01 -.9524735E-02 -.1532630E+01 -.2308623E-02
2 H2O 0.5538150E+02 0.5502523E+02 0.3469899E+00 0.9278356E-02
3 Cl- 0.1937484E-03 0.1937484E-03 0.1250456E-24 0.0000000E+00
4 SO4-- 0.1315801E-02 -.1938087E-02 0.5567599E-02 -.2313711E-02
5 HCO3- 0.1307000E-04 0.7981718E-05 0.0000000E+00 0.5088282E-05
6 HS- -.8110926E-03 0.1952649E-02 -.5077452E-02 0.2313711E-02
7 H4SiO4 0.4493685E+00 0.1127687E-06 0.4493684E+00 0.0000000E+00
8 Ca++ 0.6594250E-02 0.3680238E-02 0.2914012E-02 0.0000000E+00
9 Mg++ 0.7001002E+00 0.2047199E-06 0.7001000E+00 0.0000000E+00
10 Fe++ 0.6635182E-01 0.2181752E-04 0.6633000E-01 0.0000000E+00
11 Na+ 0.3984173E-03 0.3984173E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.991330E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 61.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3878E-04 -4.411 0.6984E-03 -3.156 3.594 0.6615E-01
CO2,gas 0.6754E-32 -32.170 0.2973E-30 -30.527 0.1530E-26 0.2025E-28
CH4,gas 0.5088E-05 -5.293 0.8162E-04 -4.088 0.4200 0.1543E-01
H2,gas 0.9234E-02 -2.035 0.1865E-01 -1.729 95.99 23.04
H2S,gas 0.1623E-11 -11.790 0.5531E-10 -10.257 0.2846E-06 0.3750E-08
S2,gas 0.9604E-48 -48.018 0.6158E-46 -46.211 0.3169E-42 0.2381E-44
CO,gas 0.2473E-34 -34.607 0.6926E-33 -33.160 0.3564E-29 0.6130E-31
SO3,gas 0.5285E-81 -81.277 0.4232E-79 -79.373 0.2177E-75 0.1310E-77
SO2,gas 0.7386E-51 -51.132 0.4731E-49 -49.325 0.2435E-45 0.1831E-47
HCl,gas 0.1250E-24 -24.903 0.4559E-23 -23.341 0.2346E-19 0.3100E-21
andradite 0.9713E-03 -3.013 0.4936 -0.307 0.7143 0.1282
brucite 0.3042E-01 -1.517 1.774 0.249 2.568 0.7493
lizardite 0.2232 -0.651 61.86 1.791 89.52 23.76
magnetite 0.2130E-01 -1.672 4.931 0.693 7.136 0.9482
troilite-low 0.4901E-03 -3.310 0.4309E-01 -1.366 0.6235E-01 0.8911E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4179E-02 0.4179E-01 0.7415 -1.509
CO2,gas 0.7280E-30 0.7280E-29 1.1752 -29.068
CH4,gas 0.5484E-03 0.5484E-02 1.2276 -2.172
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2665E-32 0.2665E-31 1.0000 -31.574
SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244
SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099
HCl,gas 0.1348E-22 0.1348E-21 1.0000 -21.870
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001833 %
Solid products produced: Mass = 69.099782 g Volume = 25.598794 cm3
Porosity: 0.0032% V(tot) - V(min): 0.80646E-03
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 61.4990000 g log = 1.7889
Original solution: 999.9993000 g
Original solution / Rock added: 16.26 (Water/Rock Ratio), log = 1.2111
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.10300E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 61.4990000 g
New total amount of reactant added: 62.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4098E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 62.4990000
Water: Moles liquid = 0.5500E+02 kg liquid = 0.9909E+00
Moles total = 0.5538E+02 kg total = 0.9977E+00 Activity = 0.9999
Stoichiometric ionic strength = .4847519E-02 Osmotic coef. = 0.9510
True ionic strength = .1107094E-01
Chg. balance for total moles = -.4098E-13 Max. difference allowed = 0.1947E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17734E-11 -11.7512 0.15710E-11 -11.8038 0.88585E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19621E-03 -3.7073 0.17303E-03 -3.7619 0.88186E+00 -0.0546
4 SO4-- 0.26953E-30 -30.5694 0.17344E-30 -30.7608 0.64350E+00 -0.1915
5 HCO3- 0.93842E-25 -25.0276 0.82786E-25 -25.0820 0.88219E+00 -0.0544
6 HS- 0.14695E-04 -4.8328 0.12959E-04 -4.8874 0.88188E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34767E-02 -2.4588 0.22302E-02 -2.6517 0.64148E+00 -0.1928
9 Mg++ 0.10545E-06 -6.9769 0.67547E-07 -7.1704 0.64054E+00 -0.1935
10 Fe++ 0.18715E-10 -10.7278 0.11992E-10 -10.9211 0.64075E+00 -0.1933
11 Na+ 0.40456E-03 -3.3930 0.35668E-03 -3.4477 0.88166E+00 -0.0547
12 HSiO3- 0.10804E-06 -6.9664 0.95272E-07 -7.0210 0.88186E+00 -0.0546
13 Ca(HSiO3)+ 0.24593E-08 -8.6092 0.21696E-08 -8.6636 0.88221E+00 -0.0544
14 Mg(HSiO3)+ 0.13246E-12 -12.8779 0.11685E-12 -12.9324 0.88221E+00 -0.0544
15 NaHSiO3,aq 0.22967E-08 -8.6389 0.22967E-08 -8.6389 0.10000E+01 0.0000
16 CH4,aq 0.79608E-05 -5.0990 0.79519E-05 -5.0995 0.99888E+00 -0.0005
26 CaCl+ 0.22270E-06 -6.6523 0.19647E-06 -6.7067 0.88221E+00 -0.0544
27 CaCl2,aq 0.15076E-10 -10.8217 0.15076E-10 -10.8217 0.10000E+01 0.0000
28 CaOH+ 0.23570E-03 -3.6276 0.20794E-03 -3.6821 0.88221E+00 -0.0544
30 HCl,aq 0.53314E-16 -16.2732 0.53314E-16 -16.2732 0.10000E+01 0.0000
35 FeCl+ 0.16228E-14 -14.7897 0.14316E-14 -14.8442 0.88221E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42094E-08 -8.3758 0.37136E-08 -8.4302 0.88221E+00 -0.0544
40 HFeO2- 0.21995E-04 -4.6577 0.19396E-04 -4.7123 0.88186E+00 -0.0546
41 FeO+ 0.60558E-18 -18.2178 0.53425E-18 -18.2723 0.88221E+00 -0.0544
43 FeO2- 0.26028E-10 -10.5846 0.22953E-10 -10.6392 0.88186E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77904E-02 -2.1084 0.77817E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.96872E-11 -11.0138 0.85461E-11 -11.0682 0.88221E+00 -0.0544
49 MgOH+ 0.10107E-06 -6.9954 0.89165E-07 -7.0498 0.88221E+00 -0.0544
50 NaCl,aq 0.10286E-07 -7.9878 0.10286E-07 -7.9878 0.10000E+01 0.0000
51 NaOH,aq 0.14237E-05 -5.8466 0.14237E-05 -5.8466 0.10000E+01 0.0000
53 OH- 0.73611E-02 -2.1331 0.64905E-02 -2.1877 0.88172E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4141E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1773405E-11 -.9612119E-02 -.9685433E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999656E+06 0.0000
3 Cl- 0.1962145E-03 0.1964475E-03 0.6962492E+01 8.0420
4 SO4-- 0.2695284E-30 -.1955563E-02 -.1877963E+03 -7.1532
5 HCO3- 0.9384163E-25 0.7960807E-05 0.4855954E+00 -13.2782
6 HS- 0.1469499E-04 0.1970259E-02 0.6514017E+02 6.9164
7 H4SiO4 0.1036664E-08 0.1138288E-06 0.1093731E-01 -8.9844
8 Ca++ 0.3476678E-02 0.3712606E-02 0.1487477E+03 20.9560
9 Mg++ 0.1054525E-06 0.2065318E-06 0.5019643E-02 16.4373
10 Fe++ 0.1871496E-10 0.2201849E-04 0.1229285E+01 12.6865
11 Na+ 0.4045604E-03 0.4059967E-03 0.9330887E+01 8.3561
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1569578E+01 -.9524430E-02 -.1557673E+01 -.2380186E-02
2 H2O 0.5537945E+02 0.5501716E+02 0.3527243E+00 0.9565908E-02
3 Cl- 0.1946553E-03 0.1946553E-03 0.1295240E-24 0.0000000E+00
4 SO4-- 0.1336782E-02 -.1937723E-02 0.5659873E-02 -.2385368E-02
5 HCO3- 0.1307000E-04 0.7888182E-05 0.0000000E+00 0.5181818E-05
6 HS- -.8242814E-03 0.1952284E-02 -.5161934E-02 0.2385368E-02
7 H4SiO4 0.4566754E+00 0.1127904E-06 0.4566753E+00 0.0000000E+00
8 Ca++ 0.6701240E-02 0.3678737E-02 0.3022503E-02 0.0000000E+00
9 Mg++ 0.7114842E+00 0.2046477E-06 0.7114839E+00 0.0000000E+00
10 Fe++ 0.6743073E-01 0.2181762E-04 0.6740891E-01 0.0000000E+00
11 Na+ 0.4022929E-03 0.4022929E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.991185E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 62.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.3998E-04 -4.398 0.7201E-03 -3.143 3.594 0.6820E-01
CO2,gas 0.6878E-32 -32.163 0.3027E-30 -30.519 0.1511E-26 0.2063E-28
CH4,gas 0.5182E-05 -5.286 0.8312E-04 -4.080 0.4149 0.1572E-01
H2,gas 0.9521E-02 -2.021 0.1923E-01 -1.716 95.99 23.76
H2S,gas 0.1673E-11 -11.776 0.5703E-10 -10.244 0.2846E-06 0.3866E-08
S2,gas 0.9902E-48 -48.004 0.6349E-46 -46.197 0.3169E-42 0.2455E-44
CO,gas 0.2520E-34 -34.599 0.7058E-33 -33.151 0.3523E-29 0.6246E-31
SO3,gas 0.5449E-81 -81.264 0.4363E-79 -79.360 0.2178E-75 0.1351E-77
SO2,gas 0.7614E-51 -51.118 0.4878E-49 -49.312 0.2435E-45 0.1888E-47
HCl,gas 0.1295E-24 -24.888 0.4722E-23 -23.326 0.2357E-19 0.3211E-21
andradite 0.1008E-02 -2.997 0.5120 -0.291 0.7290 0.1330
brucite 0.3100E-01 -1.509 1.809 0.257 2.575 0.7637
lizardite 0.2268 -0.644 62.86 1.798 89.50 24.15
magnetite 0.2163E-01 -1.665 5.008 0.700 7.131 0.9630
troilite-low 0.4979E-03 -3.303 0.4377E-01 -1.359 0.6233E-01 0.9053E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4180E-02 0.4180E-01 0.7415 -1.509
CO2,gas 0.7190E-30 0.7190E-29 1.1760 -29.073
CH4,gas 0.5417E-03 0.5417E-02 1.2284 -2.177
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2634E-32 0.2634E-31 1.0000 -31.579
SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244
SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099
HCl,gas 0.1354E-22 0.1354E-21 1.0000 -21.868
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001888 %
Solid products produced: Mass = 70.227488 g Volume = 26.016136 cm3
Porosity: -0.0636% V(tot) - V(min): -.16536E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 62.4990000 g log = 1.7959
Original solution: 999.9993000 g
Original solution / Rock added: 16.00 (Water/Rock Ratio), log = 1.2041
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.48469E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 62.4990000 g
New total amount of reactant added: 63.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4073E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 63.4990000
Water: Moles liquid = 0.5499E+02 kg liquid = 0.9907E+00
Moles total = 0.5538E+02 kg total = 0.9976E+00 Activity = 0.9999
Stoichiometric ionic strength = .4848116E-02 Osmotic coef. = 0.9510
True ionic strength = .1107205E-01
Chg. balance for total moles = -.4073E-13 Max. difference allowed = 0.1956E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17732E-11 -11.7513 0.15707E-11 -11.8039 0.88585E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19716E-03 -3.7052 0.17386E-03 -3.7598 0.88185E+00 -0.0546
4 SO4-- 0.26960E-30 -30.5693 0.17349E-30 -30.7607 0.64349E+00 -0.1915
5 HCO3- 0.92780E-25 -25.0325 0.81849E-25 -25.0870 0.88218E+00 -0.0544
6 HS- 0.14697E-04 -4.8328 0.12961E-04 -4.8874 0.88188E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34757E-02 -2.4590 0.22296E-02 -2.6518 0.64147E+00 -0.1928
9 Mg++ 0.10542E-06 -6.9771 0.67527E-07 -7.1705 0.64053E+00 -0.1935
10 Fe++ 0.18710E-10 -10.7279 0.11988E-10 -10.9212 0.64074E+00 -0.1933
11 Na+ 0.40852E-03 -3.3888 0.36017E-03 -3.4435 0.88166E+00 -0.0547
12 HSiO3- 0.10805E-06 -6.9664 0.95286E-07 -7.0210 0.88185E+00 -0.0546
13 Ca(HSiO3)+ 0.24590E-08 -8.6092 0.21693E-08 -8.6637 0.88221E+00 -0.0544
14 Mg(HSiO3)+ 0.13244E-12 -12.8780 0.11684E-12 -12.9324 0.88221E+00 -0.0544
15 NaHSiO3,aq 0.23195E-08 -8.6346 0.23195E-08 -8.6346 0.10000E+01 0.0000
16 CH4,aq 0.78698E-05 -5.1040 0.78610E-05 -5.1045 0.99888E+00 -0.0005
26 CaCl+ 0.22371E-06 -6.6503 0.19736E-06 -6.7047 0.88221E+00 -0.0544
27 CaCl2,aq 0.15217E-10 -10.8177 0.15217E-10 -10.8177 0.10000E+01 0.0000
28 CaOH+ 0.23567E-03 -3.6277 0.20791E-03 -3.6821 0.88221E+00 -0.0544
30 HCl,aq 0.53562E-16 -16.2711 0.53562E-16 -16.2711 0.10000E+01 0.0000
35 FeCl+ 0.16301E-14 -14.7878 0.14381E-14 -14.8422 0.88221E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42088E-08 -8.3758 0.37131E-08 -8.4303 0.88221E+00 -0.0544
40 HFeO2- 0.21998E-04 -4.6576 0.19399E-04 -4.7122 0.88185E+00 -0.0546
41 FeO+ 0.60550E-18 -18.2179 0.53418E-18 -18.2723 0.88221E+00 -0.0544
43 FeO2- 0.26032E-10 -10.5845 0.22956E-10 -10.6391 0.88185E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77905E-02 -2.1084 0.77817E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.97309E-11 -11.0118 0.85847E-11 -11.0663 0.88221E+00 -0.0544
49 MgOH+ 0.10106E-06 -6.9954 0.89152E-07 -7.0499 0.88221E+00 -0.0544
50 NaCl,aq 0.10436E-07 -7.9815 0.10436E-07 -7.9815 0.10000E+01 0.0000
51 NaOH,aq 0.14378E-05 -5.8423 0.14378E-05 -5.8423 0.10000E+01 0.0000
53 OH- 0.73622E-02 -2.1330 0.64914E-02 -2.1877 0.88172E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4163E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1773157E-11 -.9613222E-02 -.9686544E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999655E+06 0.0000
3 Cl- 0.1971575E-03 0.1973917E-03 0.6995956E+01 8.0441
4 SO4-- 0.2696040E-30 -.1955485E-02 -.1877887E+03 -7.1529
5 HCO3- 0.9278042E-25 0.7869803E-05 0.4800443E+00 -13.2831
6 HS- 0.1469716E-04 0.1970182E-02 0.6513764E+02 6.9165
7 H4SiO4 0.1036664E-08 0.1138674E-06 0.1094101E-01 -8.9844
8 Ca++ 0.3475740E-02 0.3711636E-02 0.1487088E+03 20.9560
9 Mg++ 0.1054240E-06 0.2064892E-06 0.5018607E-02 16.4373
10 Fe++ 0.1870993E-10 0.2202182E-04 0.1229471E+01 12.6865
11 Na+ 0.4085176E-03 0.4099682E-03 0.9422161E+01 8.3604
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1594691E+01 -.9524125E-02 -.1582716E+01 -.2451750E-02
2 H2O 0.5537740E+02 0.5500909E+02 0.3584587E+00 0.9853459E-02
3 Cl- 0.1955623E-03 0.1955623E-03 0.1340387E-24 0.0000000E+00
4 SO4-- 0.1357763E-02 -.1937361E-02 0.5752146E-02 -.2457023E-02
5 HCO3- 0.1307000E-04 0.7796865E-05 0.0000000E+00 0.5273135E-05
6 HS- -.8374701E-03 0.1951922E-02 -.5246415E-02 0.2457023E-02
7 H4SiO4 0.4639824E+00 0.1128121E-06 0.4639823E+00 0.0000000E+00
8 Ca++ 0.6808230E-02 0.3677236E-02 0.3130994E-02 0.0000000E+00
9 Mg++ 0.7228681E+00 0.2045754E-06 0.7228679E+00 0.0000000E+00
10 Fe++ 0.6850964E-01 0.2181771E-04 0.6848782E-01 0.0000000E+00
11 Na+ 0.4061685E-03 0.4061685E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.991039E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 63.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4119E-04 -4.385 0.7418E-03 -3.130 3.595 0.7024E-01
CO2,gas 0.6999E-32 -32.155 0.3080E-30 -30.511 0.1493E-26 0.2101E-28
CH4,gas 0.5273E-05 -5.278 0.8458E-04 -4.073 0.4099 0.1601E-01
H2,gas 0.9807E-02 -2.008 0.1981E-01 -1.703 96.00 24.47
H2S,gas 0.1724E-11 -11.764 0.5874E-10 -10.231 0.2846E-06 0.3982E-08
S2,gas 0.1020E-47 -47.991 0.6540E-46 -46.184 0.3169E-42 0.2528E-44
CO,gas 0.2566E-34 -34.591 0.7187E-33 -33.143 0.3483E-29 0.6361E-31
SO3,gas 0.5613E-81 -81.251 0.4494E-79 -79.347 0.2178E-75 0.1391E-77
SO2,gas 0.7843E-51 -51.106 0.5024E-49 -49.299 0.2435E-45 0.1944E-47
HCl,gas 0.1340E-24 -24.873 0.4887E-23 -23.311 0.2368E-19 0.3323E-21
andradite 0.1044E-02 -2.981 0.5304 -0.275 0.7433 0.1378
brucite 0.3159E-01 -1.500 1.843 0.265 2.582 0.7782
lizardite 0.2304 -0.637 63.85 1.805 89.49 24.53
magnetite 0.2196E-01 -1.658 5.085 0.706 7.126 0.9779
troilite-low 0.5057E-03 -3.296 0.4446E-01 -1.352 0.6230E-01 0.9195E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4180E-02 0.4180E-01 0.7414 -1.509
CO2,gas 0.7103E-30 0.7103E-29 1.1767 -29.078
CH4,gas 0.5352E-03 0.5352E-02 1.2292 -2.182
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2604E-32 0.2604E-31 1.0000 -31.584
SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244
SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099
HCl,gas 0.1360E-22 0.1360E-21 1.0000 -21.866
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001942 %
Solid products produced: Mass = 71.355193 g Volume = 26.433478 cm3
Porosity: -0.1283% V(tot) - V(min): -.33878E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 63.4990000 g log = 1.8028
Original solution: 999.9993000 g
Original solution / Rock added: 15.75 (Water/Rock Ratio), log = 1.1972
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.16964E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 63.4990000 g
New total amount of reactant added: 64.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4115E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 64.4990000
Water: Moles liquid = 0.5499E+02 kg liquid = 0.9906E+00
Moles total = 0.5538E+02 kg total = 0.9976E+00 Activity = 0.9999
Stoichiometric ionic strength = .4848711E-02 Osmotic coef. = 0.9510
True ionic strength = .1107316E-01
Chg. balance for total moles = -.4115E-13 Max. difference allowed = 0.1965E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17729E-11 -11.7513 0.15705E-11 -11.8040 0.88584E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19810E-03 -3.7031 0.17469E-03 -3.7577 0.88185E+00 -0.0546
4 SO4-- 0.26968E-30 -30.5692 0.17353E-30 -30.7606 0.64348E+00 -0.1915
5 HCO3- 0.91744E-25 -25.0374 0.80935E-25 -25.0919 0.88218E+00 -0.0544
6 HS- 0.14699E-04 -4.8327 0.12963E-04 -4.8873 0.88187E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34748E-02 -2.4591 0.22289E-02 -2.6519 0.64146E+00 -0.1928
9 Mg++ 0.10540E-06 -6.9772 0.67508E-07 -7.1706 0.64052E+00 -0.1935
10 Fe++ 0.18705E-10 -10.7280 0.11985E-10 -10.9214 0.64073E+00 -0.1933
11 Na+ 0.41248E-03 -3.3846 0.36366E-03 -3.4393 0.88165E+00 -0.0547
12 HSiO3- 0.10807E-06 -6.9663 0.95300E-07 -7.0209 0.88185E+00 -0.0546
13 Ca(HSiO3)+ 0.24586E-08 -8.6093 0.21690E-08 -8.6637 0.88220E+00 -0.0544
14 Mg(HSiO3)+ 0.13242E-12 -12.8781 0.11682E-12 -12.9325 0.88220E+00 -0.0544
15 NaHSiO3,aq 0.23423E-08 -8.6304 0.23423E-08 -8.6304 0.10000E+01 0.0000
16 CH4,aq 0.77809E-05 -5.1090 0.77722E-05 -5.1095 0.99888E+00 -0.0005
26 CaCl+ 0.22471E-06 -6.6484 0.19824E-06 -6.7028 0.88220E+00 -0.0544
27 CaCl2,aq 0.15358E-10 -10.8137 0.15358E-10 -10.8137 0.10000E+01 0.0000
28 CaOH+ 0.23564E-03 -3.6278 0.20788E-03 -3.6822 0.88220E+00 -0.0544
30 HCl,aq 0.53811E-16 -16.2691 0.53811E-16 -16.2691 0.10000E+01 0.0000
35 FeCl+ 0.16374E-14 -14.7858 0.14445E-14 -14.8403 0.88220E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42082E-08 -8.3759 0.37125E-08 -8.4303 0.88220E+00 -0.0544
40 HFeO2- 0.22002E-04 -4.6575 0.19402E-04 -4.7122 0.88185E+00 -0.0546
41 FeO+ 0.60541E-18 -18.2179 0.53410E-18 -18.2724 0.88220E+00 -0.0544
43 FeO2- 0.26036E-10 -10.5844 0.22960E-10 -10.6390 0.88185E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77905E-02 -2.1084 0.77818E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.97746E-11 -11.0099 0.86232E-11 -11.0643 0.88220E+00 -0.0544
49 MgOH+ 0.10104E-06 -6.9955 0.89139E-07 -7.0499 0.88220E+00 -0.0544
50 NaCl,aq 0.10588E-07 -7.9752 0.10588E-07 -7.9752 0.10000E+01 0.0000
51 NaOH,aq 0.14520E-05 -5.8380 0.14520E-05 -5.8380 0.10000E+01 0.0000
53 OH- 0.73633E-02 -2.1329 0.64924E-02 -2.1876 0.88172E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4080E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1772908E-11 -.9614326E-02 -.9687655E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999654E+06 0.0000
3 Cl- 0.1981009E-03 0.1983362E-03 0.7029431E+01 8.0462
4 SO4-- 0.2696798E-30 -.1955408E-02 -.1877813E+03 -7.1527
5 HCO3- 0.9174413E-25 0.7780932E-05 0.4746232E+00 -13.2879
6 HS- 0.1469932E-04 0.1970108E-02 0.6513516E+02 6.9167
7 H4SiO4 0.1036664E-08 0.1139060E-06 0.1094472E-01 -8.9844
8 Ca++ 0.3474801E-02 0.3710665E-02 0.1486699E+03 20.9560
9 Mg++ 0.1053955E-06 0.2064466E-06 0.5017570E-02 16.4373
10 Fe++ 0.1870491E-10 0.2202515E-04 0.1229656E+01 12.6865
11 Na+ 0.4124759E-03 0.4139408E-03 0.9513461E+01 8.3647
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1619805E+01 -.9523821E-02 -.1607758E+01 -.2523313E-02
2 H2O 0.5537535E+02 0.5500102E+02 0.3641931E+00 0.1014101E-01
3 Cl- 0.1964692E-03 0.1964692E-03 0.1385897E-24 0.0000000E+00
4 SO4-- 0.1378743E-02 -.1937001E-02 0.5844420E-02 -.2528676E-02
5 HCO3- 0.1307000E-04 0.7707685E-05 0.0000000E+00 0.5362315E-05
6 HS- -.8506588E-03 0.1951562E-02 -.5330896E-02 0.2528676E-02
7 H4SiO4 0.4712893E+00 0.1128337E-06 0.4712892E+00 0.0000000E+00
8 Ca++ 0.6915220E-02 0.3675735E-02 0.3239485E-02 0.0000000E+00
9 Mg++ 0.7342520E+00 0.2045032E-06 0.7342518E+00 0.0000000E+00
10 Fe++ 0.6958855E-01 0.2181781E-04 0.6956673E-01 0.0000000E+00
11 Na+ 0.4100441E-03 0.4100441E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.990894E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 64.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4239E-04 -4.373 0.7635E-03 -3.117 3.595 0.7229E-01
CO2,gas 0.7117E-32 -32.148 0.3132E-30 -30.504 0.1475E-26 0.2138E-28
CH4,gas 0.5362E-05 -5.271 0.8601E-04 -4.065 0.4050 0.1629E-01
H2,gas 0.1009E-01 -1.996 0.2039E-01 -1.691 96.00 25.18
H2S,gas 0.1774E-11 -11.751 0.6046E-10 -10.219 0.2847E-06 0.4099E-08
S2,gas 0.1050E-47 -47.979 0.6731E-46 -46.172 0.3169E-42 0.2602E-44
CO,gas 0.2611E-34 -34.583 0.7313E-33 -33.136 0.3443E-29 0.6472E-31
SO3,gas 0.5776E-81 -81.238 0.4625E-79 -79.335 0.2178E-75 0.1432E-77
SO2,gas 0.8072E-51 -51.093 0.5171E-49 -49.286 0.2435E-45 0.2001E-47
HCl,gas 0.1386E-24 -24.858 0.5053E-23 -23.296 0.2379E-19 0.3436E-21
andradite 0.1080E-02 -2.967 0.5487 -0.261 0.7571 0.1426
brucite 0.3218E-01 -1.492 1.877 0.273 2.589 0.7926
lizardite 0.2340 -0.631 64.85 1.812 89.47 24.91
magnetite 0.2230E-01 -1.652 5.162 0.713 7.122 0.9927
troilite-low 0.5135E-03 -3.289 0.4514E-01 -1.345 0.6228E-01 0.9336E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4180E-02 0.4180E-01 0.7413 -1.509
CO2,gas 0.7018E-30 0.7018E-29 1.1775 -29.083
CH4,gas 0.5288E-03 0.5288E-02 1.2300 -2.187
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2575E-32 0.2575E-31 1.0000 -31.589
SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1367E-22 0.1367E-21 1.0000 -21.864
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.001997 %
Solid products produced: Mass = 72.482898 g Volume = 26.850820 cm3
Porosity: -0.1911% V(tot) - V(min): -.51220E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 64.4990000 g log = 1.8096
Original solution: 999.9993000 g
Original solution / Rock added: 15.50 (Water/Rock Ratio), log = 1.1904
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.16358E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 64.4990000 g
New total amount of reactant added: 65.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4090E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 65.4990000
Water: Moles liquid = 0.5498E+02 kg liquid = 0.9904E+00
Moles total = 0.5537E+02 kg total = 0.9976E+00 Activity = 0.9999
Stoichiometric ionic strength = .4849306E-02 Osmotic coef. = 0.9510
True ionic strength = .1107428E-01
Chg. balance for total moles = -.4090E-13 Max. difference allowed = 0.1974E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17727E-11 -11.7514 0.15703E-11 -11.8040 0.88584E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19904E-03 -3.7010 0.17553E-03 -3.7557 0.88184E+00 -0.0546
4 SO4-- 0.26976E-30 -30.5690 0.17358E-30 -30.7605 0.64346E+00 -0.1915
5 HCO3- 0.90732E-25 -25.0422 0.80041E-25 -25.0967 0.88218E+00 -0.0544
6 HS- 0.14701E-04 -4.8326 0.12965E-04 -4.8872 0.88187E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34739E-02 -2.4592 0.22283E-02 -2.6520 0.64145E+00 -0.1928
9 Mg++ 0.10537E-06 -6.9773 0.67488E-07 -7.1708 0.64051E+00 -0.1935
10 Fe++ 0.18700E-10 -10.7282 0.11981E-10 -10.9215 0.64072E+00 -0.1933
11 Na+ 0.41644E-03 -3.3805 0.36715E-03 -3.4352 0.88165E+00 -0.0547
12 HSiO3- 0.10808E-06 -6.9662 0.95314E-07 -7.0208 0.88184E+00 -0.0546
13 Ca(HSiO3)+ 0.24583E-08 -8.6094 0.21687E-08 -8.6638 0.88220E+00 -0.0544
14 Mg(HSiO3)+ 0.13240E-12 -12.8781 0.11680E-12 -12.9325 0.88220E+00 -0.0544
15 NaHSiO3,aq 0.23651E-08 -8.6261 0.23651E-08 -8.6261 0.10000E+01 0.0000
16 CH4,aq 0.76941E-05 -5.1138 0.76855E-05 -5.1143 0.99888E+00 -0.0005
26 CaCl+ 0.22572E-06 -6.6464 0.19913E-06 -6.7009 0.88220E+00 -0.0544
27 CaCl2,aq 0.15500E-10 -10.8097 0.15500E-10 -10.8097 0.10000E+01 0.0000
28 CaOH+ 0.23560E-03 -3.6278 0.20785E-03 -3.6822 0.88220E+00 -0.0544
30 HCl,aq 0.54059E-16 -16.2671 0.54059E-16 -16.2671 0.10000E+01 0.0000
35 FeCl+ 0.16447E-14 -14.7839 0.14510E-14 -14.8383 0.88220E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42077E-08 -8.3760 0.37120E-08 -8.4304 0.88220E+00 -0.0544
40 HFeO2- 0.22005E-04 -4.6575 0.19405E-04 -4.7121 0.88184E+00 -0.0546
41 FeO+ 0.60533E-18 -18.2180 0.53402E-18 -18.2724 0.88220E+00 -0.0544
43 FeO2- 0.26040E-10 -10.5844 0.22963E-10 -10.6390 0.88184E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77906E-02 -2.1084 0.77818E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.98183E-11 -11.0080 0.86618E-11 -11.0624 0.88220E+00 -0.0544
49 MgOH+ 0.10103E-06 -6.9956 0.89126E-07 -7.0500 0.88220E+00 -0.0544
50 NaCl,aq 0.10740E-07 -7.9690 0.10740E-07 -7.9690 0.10000E+01 0.0000
51 NaOH,aq 0.14661E-05 -5.8338 0.14661E-05 -5.8338 0.10000E+01 0.0000
53 OH- 0.73644E-02 -2.1329 0.64933E-02 -2.1875 0.88171E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4113E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1772659E-11 -.9615430E-02 -.9688766E+01 0.0000
2 H2O 0.1000000E+01 0.5552369E+02 0.9999653E+06 0.0000
3 Cl- 0.1990445E-03 0.1992810E-03 0.7062915E+01 8.0484
4 SO4-- 0.2697559E-30 -.1955333E-02 -.1877741E+03 -7.1525
5 HCO3- 0.9073188E-25 0.7694115E-05 0.4693275E+00 -13.2927
6 HS- 0.1470149E-04 0.1970035E-02 0.6513275E+02 6.9168
7 H4SiO4 0.1036664E-08 0.1139446E-06 0.1094843E-01 -8.9844
8 Ca++ 0.3473862E-02 0.3709695E-02 0.1486310E+03 20.9560
9 Mg++ 0.1053669E-06 0.2064039E-06 0.5016534E-02 16.4373
10 Fe++ 0.1869988E-10 0.2202848E-04 0.1229842E+01 12.6865
11 Na+ 0.4164354E-03 0.4179146E-03 0.9604789E+01 8.3689
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1644919E+01 -.9523516E-02 -.1632801E+01 -.2594877E-02
2 H2O 0.5537330E+02 0.5499294E+02 0.3699275E+00 0.1042856E-01
3 Cl- 0.1973761E-03 0.1973761E-03 0.1431769E-24 0.0000000E+00
4 SO4-- 0.1399724E-02 -.1936642E-02 0.5936693E-02 -.2600327E-02
5 HCO3- 0.1307000E-04 0.7620567E-05 0.0000000E+00 0.5449433E-05
6 HS- -.8638475E-03 0.1951203E-02 -.5415378E-02 0.2600327E-02
7 H4SiO4 0.4785962E+00 0.1128554E-06 0.4785961E+00 0.0000000E+00
8 Ca++ 0.7022210E-02 0.3674234E-02 0.3347976E-02 0.0000000E+00
9 Mg++ 0.7456359E+00 0.2044309E-06 0.7456357E+00 0.0000000E+00
10 Fe++ 0.7066746E-01 0.2181791E-04 0.7064564E-01 0.0000000E+00
11 Na+ 0.4139198E-03 0.4139198E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1665E-15 Mass of aqueous solution: 0.990749E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 65.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4360E-04 -4.361 0.7852E-03 -3.105 3.595 0.7433E-01
CO2,gas 0.7233E-32 -32.141 0.3183E-30 -30.497 0.1458E-26 0.2174E-28
CH4,gas 0.5449E-05 -5.264 0.8741E-04 -4.058 0.4002 0.1657E-01
H2,gas 0.1038E-01 -1.984 0.2097E-01 -1.678 96.00 25.90
H2S,gas 0.1824E-11 -11.739 0.6217E-10 -10.206 0.2847E-06 0.4215E-08
S2,gas 0.1079E-47 -47.967 0.6921E-46 -46.160 0.3169E-42 0.2676E-44
CO,gas 0.2655E-34 -34.576 0.7436E-33 -33.129 0.3405E-29 0.6581E-31
SO3,gas 0.5940E-81 -81.226 0.4756E-79 -79.323 0.2178E-75 0.1472E-77
SO2,gas 0.8300E-51 -51.081 0.5317E-49 -49.274 0.2435E-45 0.2058E-47
HCl,gas 0.1432E-24 -24.844 0.5220E-23 -23.282 0.2390E-19 0.3549E-21
andradite 0.1116E-02 -2.952 0.5671 -0.246 0.7704 0.1473
brucite 0.3276E-01 -1.485 1.911 0.281 2.596 0.8071
lizardite 0.2376 -0.624 65.85 1.819 89.45 25.30
magnetite 0.2263E-01 -1.645 5.239 0.719 7.117 1.008
troilite-low 0.5213E-03 -3.283 0.4583E-01 -1.339 0.6225E-01 0.9478E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4181E-02 0.4181E-01 0.7413 -1.509
CO2,gas 0.6936E-30 0.6936E-29 1.1783 -29.088
CH4,gas 0.5225E-03 0.5225E-02 1.2307 -2.192
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2546E-32 0.2546E-31 1.0000 -31.594
SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1373E-22 0.1373E-21 1.0000 -21.862
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002052 %
Solid products produced: Mass = 73.610603 g Volume = 27.268162 cm3
Porosity: -0.2521% V(tot) - V(min): -.68562E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 65.4990000 g log = 1.8162
Original solution: 999.9993000 g
Original solution / Rock added: 15.27 (Water/Rock Ratio), log = 1.1838
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 65.4990000 g
New total amount of reactant added: 66.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4087E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 66.4990000
Water: Moles liquid = 0.5497E+02 kg liquid = 0.9903E+00
Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999
Stoichiometric ionic strength = .4849899E-02 Osmotic coef. = 0.9509
True ionic strength = .1107539E-01
Chg. balance for total moles = -.4087E-13 Max. difference allowed = 0.1983E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17724E-11 -11.7514 0.15701E-11 -11.8041 0.88584E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.19999E-03 -3.6990 0.17636E-03 -3.7536 0.88184E+00 -0.0546
4 SO4-- 0.26983E-30 -30.5689 0.17362E-30 -30.7604 0.64345E+00 -0.1915
5 HCO3- 0.89743E-25 -25.0470 0.79169E-25 -25.1014 0.88217E+00 -0.0544
6 HS- 0.14704E-04 -4.8326 0.12967E-04 -4.8872 0.88187E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34729E-02 -2.4593 0.22277E-02 -2.6522 0.64144E+00 -0.1928
9 Mg++ 0.10534E-06 -6.9774 0.67469E-07 -7.1709 0.64049E+00 -0.1935
10 Fe++ 0.18695E-10 -10.7283 0.11978E-10 -10.9216 0.64070E+00 -0.1933
11 Na+ 0.42040E-03 -3.3763 0.37064E-03 -3.4310 0.88164E+00 -0.0547
12 HSiO3- 0.10810E-06 -6.9662 0.95327E-07 -7.0208 0.88184E+00 -0.0546
13 Ca(HSiO3)+ 0.24580E-08 -8.6094 0.21684E-08 -8.6639 0.88220E+00 -0.0544
14 Mg(HSiO3)+ 0.13238E-12 -12.8782 0.11679E-12 -12.9326 0.88220E+00 -0.0544
15 NaHSiO3,aq 0.23879E-08 -8.6220 0.23879E-08 -8.6220 0.10000E+01 0.0000
16 CH4,aq 0.76093E-05 -5.1187 0.76007E-05 -5.1191 0.99888E+00 -0.0005
26 CaCl+ 0.22672E-06 -6.6445 0.20001E-06 -6.6989 0.88220E+00 -0.0544
27 CaCl2,aq 0.15643E-10 -10.8057 0.15643E-10 -10.8057 0.10000E+01 0.0000
28 CaOH+ 0.23557E-03 -3.6279 0.20782E-03 -3.6823 0.88220E+00 -0.0544
30 HCl,aq 0.54307E-16 -16.2651 0.54307E-16 -16.2651 0.10000E+01 0.0000
35 FeCl+ 0.16521E-14 -14.7820 0.14574E-14 -14.8364 0.88220E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42071E-08 -8.3760 0.37115E-08 -8.4305 0.88220E+00 -0.0544
40 HFeO2- 0.22008E-04 -4.6574 0.19408E-04 -4.7120 0.88184E+00 -0.0546
41 FeO+ 0.60524E-18 -18.2181 0.53394E-18 -18.2725 0.88220E+00 -0.0544
43 FeO2- 0.26044E-10 -10.5843 0.22966E-10 -10.6389 0.88184E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77906E-02 -2.1084 0.77818E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.98621E-11 -11.0060 0.87003E-11 -11.0605 0.88220E+00 -0.0544
49 MgOH+ 0.10101E-06 -6.9956 0.89113E-07 -7.0501 0.88220E+00 -0.0544
50 NaCl,aq 0.10893E-07 -7.9628 0.10893E-07 -7.9628 0.10000E+01 0.0000
51 NaOH,aq 0.14803E-05 -5.8297 0.14803E-05 -5.8297 0.10000E+01 0.0000
53 OH- 0.73655E-02 -2.1328 0.64943E-02 -2.1875 0.88171E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4106E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1772410E-11 -.9616534E-02 -.9689877E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999652E+06 0.0000
3 Cl- 0.1999884E-03 0.2002261E-03 0.7096409E+01 8.0505
4 SO4-- 0.2698321E-30 -.1955260E-02 -.1877670E+03 -7.1522
5 HCO3- 0.8974281E-25 0.7609281E-05 0.4641527E+00 -13.2974
6 HS- 0.1470366E-04 0.1969964E-02 0.6513039E+02 6.9169
7 H4SiO4 0.1036664E-08 0.1139833E-06 0.1095214E-01 -8.9844
8 Ca++ 0.3472923E-02 0.3708724E-02 0.1485920E+03 20.9560
9 Mg++ 0.1053384E-06 0.2063613E-06 0.5015497E-02 16.4373
10 Fe++ 0.1869485E-10 0.2203181E-04 0.1230028E+01 12.6865
11 Na+ 0.4203960E-03 0.4218895E-03 0.9696143E+01 8.3730
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1670033E+01 -.9523211E-02 -.1657843E+01 -.2666442E-02
2 H2O 0.5537125E+02 0.5498487E+02 0.3756619E+00 0.1071611E-01
3 Cl- 0.1982830E-03 0.1982830E-03 0.1478003E-24 0.0000000E+00
4 SO4-- 0.1420705E-02 -.1936285E-02 0.6028966E-02 -.2671976E-02
5 HCO3- 0.1307000E-04 0.7535437E-05 0.0000000E+00 0.5534563E-05
6 HS- -.8770362E-03 0.1950846E-02 -.5499859E-02 0.2671976E-02
7 H4SiO4 0.4859031E+00 0.1128771E-06 0.4859030E+00 0.0000000E+00
8 Ca++ 0.7129200E-02 0.3672733E-02 0.3456467E-02 0.0000000E+00
9 Mg++ 0.7570199E+00 0.2043587E-06 0.7570197E+00 0.0000000E+00
10 Fe++ 0.7174637E-01 0.2181801E-04 0.7172455E-01 0.0000000E+00
11 Na+ 0.4177954E-03 0.4177954E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.990603E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 66.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4480E-04 -4.349 0.8069E-03 -3.093 3.596 0.7638E-01
CO2,gas 0.7346E-32 -32.134 0.3233E-30 -30.490 0.1441E-26 0.2209E-28
CH4,gas 0.5535E-05 -5.257 0.8877E-04 -4.052 0.3956 0.1683E-01
H2,gas 0.1067E-01 -1.972 0.2154E-01 -1.667 96.01 26.61
H2S,gas 0.1875E-11 -11.727 0.6388E-10 -10.195 0.2847E-06 0.4331E-08
S2,gas 0.1109E-47 -47.955 0.7112E-46 -46.148 0.3169E-42 0.2750E-44
CO,gas 0.2698E-34 -34.569 0.7557E-33 -33.122 0.3368E-29 0.6688E-31
SO3,gas 0.6104E-81 -81.214 0.4887E-79 -79.311 0.2178E-75 0.1513E-77
SO2,gas 0.8529E-51 -51.069 0.5464E-49 -49.263 0.2435E-45 0.2114E-47
HCl,gas 0.1478E-24 -24.830 0.5389E-23 -23.269 0.2401E-19 0.3664E-21
andradite 0.1152E-02 -2.938 0.5855 -0.232 0.7834 0.1521
brucite 0.3335E-01 -1.477 1.945 0.289 2.603 0.8215
lizardite 0.2412 -0.618 66.84 1.825 89.44 25.68
magnetite 0.2296E-01 -1.639 5.316 0.726 7.113 1.022
troilite-low 0.5291E-03 -3.276 0.4651E-01 -1.332 0.6223E-01 0.9620E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4181E-02 0.4181E-01 0.7412 -1.509
CO2,gas 0.6855E-30 0.6855E-29 1.1790 -29.093
CH4,gas 0.5165E-03 0.5165E-02 1.2315 -2.197
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2518E-32 0.2518E-31 1.0000 -31.599
SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1379E-22 0.1379E-21 1.0000 -21.860
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002106 %
Solid products produced: Mass = 74.738309 g Volume = 27.685504 cm3
Porosity: -0.3113% V(tot) - V(min): -.85904E-01
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 66.4990000 g log = 1.8228
Original solution: 999.9993000 g
Original solution / Rock added: 15.04 (Water/Rock Ratio), log = 1.1772
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 66.4990000 g
New total amount of reactant added: 67.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4106E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 67.4990000
Water: Moles liquid = 0.5496E+02 kg liquid = 0.9902E+00
Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999
Stoichiometric ionic strength = .4850491E-02 Osmotic coef. = 0.9509
True ionic strength = .1107650E-01
Chg. balance for total moles = -.4106E-13 Max. difference allowed = 0.1992E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17722E-11 -11.7515 0.15698E-11 -11.8041 0.88583E+00 -0.0526
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20093E-03 -3.6969 0.17719E-03 -3.7516 0.88183E+00 -0.0546
4 SO4-- 0.26991E-30 -30.5688 0.17367E-30 -30.7603 0.64344E+00 -0.1915
5 HCO3- 0.88776E-25 -25.0517 0.78315E-25 -25.1062 0.88217E+00 -0.0544
6 HS- 0.14706E-04 -4.8325 0.12969E-04 -4.8871 0.88186E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34720E-02 -2.4594 0.22270E-02 -2.6523 0.64142E+00 -0.1929
9 Mg++ 0.10531E-06 -6.9775 0.67449E-07 -7.1710 0.64048E+00 -0.1935
10 Fe++ 0.18690E-10 -10.7284 0.11974E-10 -10.9217 0.64069E+00 -0.1934
11 Na+ 0.42436E-03 -3.3723 0.37413E-03 -3.4270 0.88164E+00 -0.0547
12 HSiO3- 0.10812E-06 -6.9661 0.95341E-07 -7.0207 0.88183E+00 -0.0546
13 Ca(HSiO3)+ 0.24576E-08 -8.6095 0.21681E-08 -8.6639 0.88219E+00 -0.0544
14 Mg(HSiO3)+ 0.13236E-12 -12.8782 0.11677E-12 -12.9327 0.88219E+00 -0.0544
15 NaHSiO3,aq 0.24108E-08 -8.6178 0.24108E-08 -8.6178 0.10000E+01 0.0000
16 CH4,aq 0.75264E-05 -5.1234 0.75179E-05 -5.1239 0.99888E+00 -0.0005
26 CaCl+ 0.22773E-06 -6.6426 0.20090E-06 -6.6970 0.88219E+00 -0.0544
27 CaCl2,aq 0.15786E-10 -10.8017 0.15786E-10 -10.8017 0.10000E+01 0.0000
28 CaOH+ 0.23554E-03 -3.6279 0.20779E-03 -3.6824 0.88219E+00 -0.0544
30 HCl,aq 0.54555E-16 -16.2632 0.54555E-16 -16.2632 0.10000E+01 0.0000
35 FeCl+ 0.16594E-14 -14.7801 0.14639E-14 -14.8345 0.88219E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42065E-08 -8.3761 0.37109E-08 -8.4305 0.88219E+00 -0.0544
40 HFeO2- 0.22012E-04 -4.6573 0.19411E-04 -4.7120 0.88183E+00 -0.0546
41 FeO+ 0.60516E-18 -18.2181 0.53387E-18 -18.2726 0.88219E+00 -0.0544
43 FeO2- 0.26048E-10 -10.5842 0.22970E-10 -10.6388 0.88183E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77906E-02 -2.1084 0.77819E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.99057E-11 -11.0041 0.87388E-11 -11.0585 0.88219E+00 -0.0544
49 MgOH+ 0.10100E-06 -6.9957 0.89100E-07 -7.0501 0.88219E+00 -0.0544
50 NaCl,aq 0.11048E-07 -7.9567 0.11048E-07 -7.9567 0.10000E+01 0.0000
51 NaOH,aq 0.14944E-05 -5.8255 0.14944E-05 -5.8255 0.10000E+01 0.0000
53 OH- 0.73667E-02 -2.1327 0.64952E-02 -2.1874 0.88170E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4129E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1772161E-11 -.9617638E-02 -.9690989E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999651E+06 0.0000
3 Cl- 0.2009326E-03 0.2011714E-03 0.7129913E+01 8.0526
4 SO4-- 0.2699086E-30 -.1955188E-02 -.1877601E+03 -7.1520
5 HCO3- 0.8877612E-25 0.7526360E-05 0.4590947E+00 -13.3020
6 HS- 0.1470583E-04 0.1969894E-02 0.6512809E+02 6.9170
7 H4SiO4 0.1036664E-08 0.1140220E-06 0.1095586E-01 -8.9844
8 Ca++ 0.3471984E-02 0.3707753E-02 0.1485531E+03 20.9560
9 Mg++ 0.1053098E-06 0.2063186E-06 0.5014460E-02 16.4373
10 Fe++ 0.1868982E-10 0.2203514E-04 0.1230214E+01 12.6865
11 Na+ 0.4243578E-03 0.4258657E-03 0.9787523E+01 8.3772
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1695147E+01 -.9522906E-02 -.1682886E+01 -.2738006E-02
2 H2O 0.5536920E+02 0.5497680E+02 0.3813963E+00 0.1100365E-01
3 Cl- 0.1991899E-03 0.1991899E-03 0.1524600E-24 0.0000000E+00
4 SO4-- 0.1441686E-02 -.1935930E-02 0.6121240E-02 -.2743624E-02
5 HCO3- 0.1307000E-04 0.7452227E-05 0.0000000E+00 0.5617773E-05
6 HS- -.8902249E-03 0.1950491E-02 -.5584340E-02 0.2743624E-02
7 H4SiO4 0.4932101E+00 0.1128989E-06 0.4932100E+00 0.0000000E+00
8 Ca++ 0.7236190E-02 0.3671232E-02 0.3564958E-02 0.0000000E+00
9 Mg++ 0.7684038E+00 0.2042865E-06 0.7684036E+00 0.0000000E+00
10 Fe++ 0.7282527E-01 0.2181810E-04 0.7280346E-01 0.0000000E+00
11 Na+ 0.4216710E-03 0.4216710E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1665E-15 Mass of aqueous solution: 0.990458E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 67.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4601E-04 -4.337 0.8286E-03 -3.082 3.596 0.7843E-01
CO2,gas 0.7456E-32 -32.128 0.3281E-30 -30.484 0.1424E-26 0.2244E-28
CH4,gas 0.5618E-05 -5.250 0.9011E-04 -4.045 0.3911 0.1710E-01
H2,gas 0.1095E-01 -1.961 0.2212E-01 -1.655 96.01 27.33
H2S,gas 0.1925E-11 -11.716 0.6560E-10 -10.183 0.2847E-06 0.4447E-08
S2,gas 0.1139E-47 -47.944 0.7303E-46 -46.137 0.3169E-42 0.2823E-44
CO,gas 0.2740E-34 -34.562 0.7675E-33 -33.115 0.3331E-29 0.6793E-31
SO3,gas 0.6267E-81 -81.203 0.5018E-79 -79.299 0.2178E-75 0.1554E-77
SO2,gas 0.8758E-51 -51.058 0.5610E-49 -49.251 0.2435E-45 0.2171E-47
HCl,gas 0.1525E-24 -24.817 0.5559E-23 -23.255 0.2412E-19 0.3779E-21
andradite 0.1188E-02 -2.925 0.6039 -0.219 0.7960 0.1569
brucite 0.3394E-01 -1.469 1.979 0.297 2.609 0.8359
lizardite 0.2448 -0.611 67.84 1.832 89.42 26.06
magnetite 0.2330E-01 -1.633 5.393 0.732 7.109 1.037
troilite-low 0.5369E-03 -3.270 0.4720E-01 -1.326 0.6221E-01 0.9761E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4181E-02 0.4181E-01 0.7412 -1.509
CO2,gas 0.6776E-30 0.6776E-29 1.1797 -29.097
CH4,gas 0.5105E-03 0.5105E-02 1.2322 -2.201
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2490E-32 0.2490E-31 1.0000 -31.604
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1386E-22 0.1386E-21 1.0000 -21.858
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002161 %
Solid products produced: Mass = 75.866014 g Volume = 28.102846 cm3
Porosity: -0.3687% V(tot) - V(min): -.10325E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 67.4990000 g log = 1.8293
Original solution: 999.9993000 g
Original solution / Rock added: 14.82 (Water/Rock Ratio), log = 1.1707
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 67.4990000 g
New total amount of reactant added: 68.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4126E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 68.4990000
Water: Moles liquid = 0.5495E+02 kg liquid = 0.9900E+00
Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999
Stoichiometric ionic strength = .4851082E-02 Osmotic coef. = 0.9509
True ionic strength = .1107761E-01
Chg. balance for total moles = -.4126E-13 Max. difference allowed = 0.2001E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17719E-11 -11.7516 0.15696E-11 -11.8042 0.88583E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20188E-03 -3.6949 0.17802E-03 -3.7495 0.88183E+00 -0.0546
4 SO4-- 0.26999E-30 -30.5687 0.17372E-30 -30.7602 0.64343E+00 -0.1915
5 HCO3- 0.87831E-25 -25.0564 0.77481E-25 -25.1108 0.88216E+00 -0.0545
6 HS- 0.14708E-04 -4.8324 0.12970E-04 -4.8870 0.88186E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34710E-02 -2.4595 0.22264E-02 -2.6524 0.64141E+00 -0.1929
9 Mg++ 0.10528E-06 -6.9776 0.67430E-07 -7.1711 0.64047E+00 -0.1935
10 Fe++ 0.18685E-10 -10.7285 0.11971E-10 -10.9219 0.64068E+00 -0.1934
11 Na+ 0.42832E-03 -3.3682 0.37762E-03 -3.4229 0.88163E+00 -0.0547
12 HSiO3- 0.10813E-06 -6.9660 0.95355E-07 -7.0207 0.88183E+00 -0.0546
13 Ca(HSiO3)+ 0.24573E-08 -8.6095 0.21678E-08 -8.6640 0.88219E+00 -0.0544
14 Mg(HSiO3)+ 0.13234E-12 -12.8783 0.11675E-12 -12.9327 0.88219E+00 -0.0544
15 NaHSiO3,aq 0.24336E-08 -8.6137 0.24336E-08 -8.6137 0.10000E+01 0.0000
16 CH4,aq 0.74453E-05 -5.1281 0.74369E-05 -5.1286 0.99888E+00 -0.0005
26 CaCl+ 0.22873E-06 -6.6407 0.20178E-06 -6.6951 0.88219E+00 -0.0544
27 CaCl2,aq 0.15930E-10 -10.7978 0.15930E-10 -10.7978 0.10000E+01 0.0000
28 CaOH+ 0.23551E-03 -3.6280 0.20776E-03 -3.6824 0.88219E+00 -0.0544
30 HCl,aq 0.54804E-16 -16.2612 0.54804E-16 -16.2612 0.10000E+01 0.0000
35 FeCl+ 0.16667E-14 -14.7781 0.14703E-14 -14.8326 0.88219E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42059E-08 -8.3761 0.37104E-08 -8.4306 0.88219E+00 -0.0544
40 HFeO2- 0.22015E-04 -4.6573 0.19414E-04 -4.7119 0.88183E+00 -0.0546
41 FeO+ 0.60507E-18 -18.2182 0.53379E-18 -18.2726 0.88219E+00 -0.0544
43 FeO2- 0.26051E-10 -10.5842 0.22973E-10 -10.6388 0.88183E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77907E-02 -2.1084 0.77819E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.99494E-11 -11.0022 0.87773E-11 -11.0566 0.88219E+00 -0.0544
49 MgOH+ 0.10098E-06 -6.9957 0.89087E-07 -7.0502 0.88219E+00 -0.0544
50 NaCl,aq 0.11203E-07 -7.9507 0.11203E-07 -7.9507 0.10000E+01 0.0000
51 NaOH,aq 0.15086E-05 -5.8214 0.15086E-05 -5.8214 0.10000E+01 0.0000
53 OH- 0.73678E-02 -2.1327 0.64961E-02 -2.1873 0.88170E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4145E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1771913E-11 -.9618743E-02 -.9692101E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999651E+06 0.0000
3 Cl- 0.2018770E-03 0.2021170E-03 0.7163427E+01 8.0547
4 SO4-- 0.2699853E-30 -.1955118E-02 -.1877534E+03 -7.1517
5 HCO3- 0.8783102E-25 0.7445288E-05 0.4541494E+00 -13.3066
6 HS- 0.1470801E-04 0.1969826E-02 0.6512584E+02 6.9172
7 H4SiO4 0.1036664E-08 0.1140606E-06 0.1095958E-01 -8.9844
8 Ca++ 0.3471044E-02 0.3706781E-02 0.1485142E+03 20.9560
9 Mg++ 0.1052813E-06 0.2062760E-06 0.5013423E-02 16.4373
10 Fe++ 0.1868479E-10 0.2203848E-04 0.1230400E+01 12.6865
11 Na+ 0.4283207E-03 0.4298429E-03 0.9878931E+01 8.3813
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1720261E+01 -.9522602E-02 -.1707928E+01 -.2809571E-02
2 H2O 0.5536715E+02 0.5496873E+02 0.3871307E+00 0.1129120E-01
3 Cl- 0.2000968E-03 0.2000968E-03 0.1571559E-24 0.0000000E+00
4 SO4-- 0.1462666E-02 -.1935576E-02 0.6213513E-02 -.2815270E-02
5 HCO3- 0.1307000E-04 0.7370871E-05 0.0000000E+00 0.5699129E-05
6 HS- -.9034136E-03 0.1950137E-02 -.5668821E-02 0.2815270E-02
7 H4SiO4 0.5005170E+00 0.1129206E-06 0.5005169E+00 0.0000000E+00
8 Ca++ 0.7343180E-02 0.3669731E-02 0.3673449E-02 0.0000000E+00
9 Mg++ 0.7797877E+00 0.2042142E-06 0.7797875E+00 0.0000000E+00
10 Fe++ 0.7390418E-01 0.2181820E-04 0.7388237E-01 0.0000000E+00
11 Na+ 0.4255466E-03 0.4255466E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.990313E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 68.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4722E-04 -4.326 0.8503E-03 -3.070 3.597 0.8047E-01
CO2,gas 0.7563E-32 -32.121 0.3329E-30 -30.478 0.1408E-26 0.2278E-28
CH4,gas 0.5699E-05 -5.244 0.9141E-04 -4.039 0.3866 0.1735E-01
H2,gas 0.1124E-01 -1.949 0.2270E-01 -1.644 96.02 28.04
H2S,gas 0.1975E-11 -11.704 0.6731E-10 -10.172 0.2847E-06 0.4563E-08
S2,gas 0.1169E-47 -47.932 0.7493E-46 -46.125 0.3169E-42 0.2897E-44
CO,gas 0.2781E-34 -34.556 0.7791E-33 -33.108 0.3295E-29 0.6895E-31
SO3,gas 0.6431E-81 -81.192 0.5149E-79 -79.288 0.2178E-75 0.1594E-77
SO2,gas 0.8987E-51 -51.046 0.5757E-49 -49.240 0.2435E-45 0.2228E-47
HCl,gas 0.1572E-24 -24.804 0.5730E-23 -23.242 0.2423E-19 0.3896E-21
andradite 0.1224E-02 -2.912 0.6223 -0.206 0.8082 0.1617
brucite 0.3452E-01 -1.462 2.014 0.304 2.615 0.8504
lizardite 0.2484 -0.605 68.84 1.838 89.41 26.45
magnetite 0.2363E-01 -1.627 5.470 0.738 7.105 1.052
troilite-low 0.5447E-03 -3.264 0.4788E-01 -1.320 0.6219E-01 0.9903E-02
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4182E-02 0.4182E-01 0.7411 -1.509
CO2,gas 0.6699E-30 0.6699E-29 1.1804 -29.102
CH4,gas 0.5047E-03 0.5047E-02 1.2329 -2.206
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2463E-32 0.2463E-31 1.0000 -31.608
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1392E-22 0.1392E-21 1.0000 -21.856
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002215 %
Solid products produced: Mass = 76.993719 g Volume = 28.520188 cm3
Porosity: -0.4246% V(tot) - V(min): -.12059E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 68.4990000 g log = 1.8357
Original solution: 999.9993000 g
Original solution / Rock added: 14.60 (Water/Rock Ratio), log = 1.1643
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 68.4990000 g
New total amount of reactant added: 69.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4101E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 69.4990000
Water: Moles liquid = 0.5495E+02 kg liquid = 0.9899E+00
Moles total = 0.5537E+02 kg total = 0.9974E+00 Activity = 0.9999
Stoichiometric ionic strength = .4851672E-02 Osmotic coef. = 0.9509
True ionic strength = .1107873E-01
Chg. balance for total moles = -.4101E-13 Max. difference allowed = 0.2010E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17717E-11 -11.7516 0.15694E-11 -11.8043 0.88582E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20282E-03 -3.6929 0.17885E-03 -3.7475 0.88183E+00 -0.0546
4 SO4-- 0.27006E-30 -30.5685 0.17376E-30 -30.7600 0.64342E+00 -0.1915
5 HCO3- 0.86907E-25 -25.0609 0.76666E-25 -25.1154 0.88216E+00 -0.0545
6 HS- 0.14710E-04 -4.8324 0.12972E-04 -4.8870 0.88185E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34701E-02 -2.4597 0.22257E-02 -2.6525 0.64140E+00 -0.1929
9 Mg++ 0.10525E-06 -6.9778 0.67410E-07 -7.1713 0.64046E+00 -0.1935
10 Fe++ 0.18680E-10 -10.7286 0.11968E-10 -10.9220 0.64067E+00 -0.1934
11 Na+ 0.43228E-03 -3.3642 0.38112E-03 -3.4189 0.88163E+00 -0.0547
12 HSiO3- 0.10815E-06 -6.9660 0.95369E-07 -7.0206 0.88183E+00 -0.0546
13 Ca(HSiO3)+ 0.24569E-08 -8.6096 0.21675E-08 -8.6640 0.88218E+00 -0.0544
14 Mg(HSiO3)+ 0.13233E-12 -12.8784 0.11674E-12 -12.9328 0.88218E+00 -0.0544
15 NaHSiO3,aq 0.24565E-08 -8.6097 0.24565E-08 -8.6097 0.10000E+01 0.0000
16 CH4,aq 0.73660E-05 -5.1328 0.73577E-05 -5.1333 0.99888E+00 -0.0005
26 CaCl+ 0.22974E-06 -6.6388 0.20267E-06 -6.6932 0.88218E+00 -0.0544
27 CaCl2,aq 0.16075E-10 -10.7939 0.16075E-10 -10.7939 0.10000E+01 0.0000
28 CaOH+ 0.23547E-03 -3.6281 0.20773E-03 -3.6825 0.88218E+00 -0.0544
30 HCl,aq 0.55052E-16 -16.2592 0.55052E-16 -16.2592 0.10000E+01 0.0000
35 FeCl+ 0.16740E-14 -14.7762 0.14768E-14 -14.8307 0.88218E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000
39 FeOH+ 0.42053E-08 -8.3762 0.37099E-08 -8.4306 0.88218E+00 -0.0544
40 HFeO2- 0.22018E-04 -4.6572 0.19416E-04 -4.7118 0.88183E+00 -0.0546
41 FeO+ 0.60499E-18 -18.2183 0.53371E-18 -18.2727 0.88218E+00 -0.0544
43 FeO2- 0.26055E-10 -10.5841 0.22976E-10 -10.6387 0.88183E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77907E-02 -2.1084 0.77820E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.99931E-11 -11.0003 0.88157E-11 -11.0547 0.88218E+00 -0.0544
49 MgOH+ 0.10097E-06 -6.9958 0.89074E-07 -7.0502 0.88218E+00 -0.0544
50 NaCl,aq 0.11360E-07 -7.9446 0.11360E-07 -7.9446 0.10000E+01 0.0000
51 NaOH,aq 0.15228E-05 -5.8174 0.15228E-05 -5.8174 0.10000E+01 0.0000
53 OH- 0.73689E-02 -2.1326 0.64971E-02 -2.1873 0.88170E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4163E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1771664E-11 -.9619848E-02 -.9693214E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999650E+06 0.0000
3 Cl- 0.2028218E-03 0.2030629E-03 0.7196950E+01 8.0568
4 SO4-- 0.2700621E-30 -.1955049E-02 -.1877468E+03 -7.1515
5 HCO3- 0.8690680E-25 0.7366000E-05 0.4493129E+00 -13.3111
6 HS- 0.1471018E-04 0.1969760E-02 0.6512364E+02 6.9173
7 H4SiO4 0.1036664E-08 0.1140994E-06 0.1096329E-01 -8.9844
8 Ca++ 0.3470105E-02 0.3705810E-02 0.1484753E+03 20.9560
9 Mg++ 0.1052528E-06 0.2062333E-06 0.5012386E-02 16.4373
10 Fe++ 0.1867975E-10 0.2204181E-04 0.1230586E+01 12.6865
11 Na+ 0.4322848E-03 0.4338214E-03 0.9970365E+01 8.3853
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1745374E+01 -.9522297E-02 -.1732971E+01 -.2881136E-02
2 H2O 0.5536510E+02 0.5496066E+02 0.3928651E+00 0.1157875E-01
3 Cl- 0.2010037E-03 0.2010037E-03 0.1618880E-24 0.0000000E+00
4 SO4-- 0.1483647E-02 -.1935224E-02 0.6305786E-02 -.2886915E-02
5 HCO3- 0.1307000E-04 0.7291305E-05 0.0000000E+00 0.5778695E-05
6 HS- -.9166023E-03 0.1949785E-02 -.5753303E-02 0.2886915E-02
7 H4SiO4 0.5078239E+00 0.1129423E-06 0.5078238E+00 0.0000000E+00
8 Ca++ 0.7450170E-02 0.3668231E-02 0.3781939E-02 0.0000000E+00
9 Mg++ 0.7911717E+00 0.2041420E-06 0.7911714E+00 0.0000000E+00
10 Fe++ 0.7498309E-01 0.2181830E-04 0.7496127E-01 0.0000000E+00
11 Na+ 0.4294222E-03 0.4294222E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.990167E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 69.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4842E-04 -4.315 0.8721E-03 -3.059 3.597 0.8252E-01
CO2,gas 0.7669E-32 -32.115 0.3375E-30 -30.472 0.1392E-26 0.2311E-28
CH4,gas 0.5779E-05 -5.238 0.9269E-04 -4.033 0.3823 0.1760E-01
H2,gas 0.1152E-01 -1.938 0.2328E-01 -1.633 96.02 28.76
H2S,gas 0.2025E-11 -11.693 0.6903E-10 -10.161 0.2847E-06 0.4680E-08
S2,gas 0.1198E-47 -47.921 0.7684E-46 -46.114 0.3169E-42 0.2971E-44
CO,gas 0.2822E-34 -34.549 0.7904E-33 -33.102 0.3260E-29 0.6995E-31
SO3,gas 0.6594E-81 -81.181 0.5280E-79 -79.277 0.2178E-75 0.1635E-77
SO2,gas 0.9215E-51 -51.035 0.5903E-49 -49.229 0.2435E-45 0.2284E-47
HCl,gas 0.1619E-24 -24.791 0.5902E-23 -23.229 0.2435E-19 0.4013E-21
andradite 0.1261E-02 -2.899 0.6406 -0.193 0.8201 0.1664
brucite 0.3511E-01 -1.455 2.048 0.311 2.621 0.8648
lizardite 0.2520 -0.599 69.84 1.844 89.40 26.83
magnetite 0.2396E-01 -1.620 5.547 0.744 7.101 1.067
troilite-low 0.5525E-03 -3.258 0.4857E-01 -1.314 0.6217E-01 0.1004E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4182E-02 0.4182E-01 0.7411 -1.509
CO2,gas 0.6623E-30 0.6623E-29 1.1811 -29.107
CH4,gas 0.4991E-03 0.4991E-02 1.2337 -2.211
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2437E-32 0.2437E-31 1.0000 -31.613
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1398E-22 0.1398E-21 1.0000 -21.854
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002269 %
Solid products produced: Mass = 78.121424 g Volume = 28.937530 cm3
Porosity: -0.4789% V(tot) - V(min): -.13793E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 69.4990000 g log = 1.8420
Original solution: 999.9993000 g
Original solution / Rock added: 14.39 (Water/Rock Ratio), log = 1.1580
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.24235E-10
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 69.4990000 g
New total amount of reactant added: 70.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4120E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 70.4990000
Water: Moles liquid = 0.5494E+02 kg liquid = 0.9897E+00
Moles total = 0.5536E+02 kg total = 0.9974E+00 Activity = 0.9999
Stoichiometric ionic strength = .4852261E-02 Osmotic coef. = 0.9509
True ionic strength = .1107984E-01
Chg. balance for total moles = -.4120E-13 Max. difference allowed = 0.2019E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17714E-11 -11.7517 0.15692E-11 -11.8043 0.88582E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20377E-03 -3.6909 0.17969E-03 -3.7455 0.88182E+00 -0.0546
4 SO4-- 0.27014E-30 -30.5684 0.17381E-30 -30.7599 0.64341E+00 -0.1915
5 HCO3- 0.86003E-25 -25.0655 0.75868E-25 -25.1199 0.88215E+00 -0.0545
6 HS- 0.14712E-04 -4.8323 0.12974E-04 -4.8869 0.88185E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34692E-02 -2.4598 0.22251E-02 -2.6527 0.64139E+00 -0.1929
9 Mg++ 0.10522E-06 -6.9779 0.67391E-07 -7.1714 0.64045E+00 -0.1935
10 Fe++ 0.18675E-10 -10.7287 0.11964E-10 -10.9221 0.64066E+00 -0.1934
11 Na+ 0.43625E-03 -3.3603 0.38461E-03 -3.4150 0.88163E+00 -0.0547
12 HSiO3- 0.10817E-06 -6.9659 0.95383E-07 -7.0205 0.88182E+00 -0.0546
13 Ca(HSiO3)+ 0.24566E-08 -8.6097 0.21671E-08 -8.6641 0.88218E+00 -0.0544
14 Mg(HSiO3)+ 0.13231E-12 -12.8784 0.11672E-12 -12.9329 0.88218E+00 -0.0544
15 NaHSiO3,aq 0.24794E-08 -8.6057 0.24794E-08 -8.6057 0.10000E+01 0.0000
16 CH4,aq 0.72884E-05 -5.1374 0.72802E-05 -5.1379 0.99888E+00 -0.0005
26 CaCl+ 0.23074E-06 -6.6369 0.20355E-06 -6.6913 0.88218E+00 -0.0544
27 CaCl2,aq 0.16220E-10 -10.7900 0.16220E-10 -10.7900 0.10000E+01 0.0000
28 CaOH+ 0.23544E-03 -3.6281 0.20770E-03 -3.6826 0.88218E+00 -0.0544
30 HCl,aq 0.55300E-16 -16.2573 0.55300E-16 -16.2573 0.10000E+01 0.0000
35 FeCl+ 0.16813E-14 -14.7743 0.14832E-14 -14.8288 0.88218E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42048E-08 -8.3763 0.37094E-08 -8.4307 0.88218E+00 -0.0544
40 HFeO2- 0.22022E-04 -4.6571 0.19419E-04 -4.7118 0.88182E+00 -0.0546
41 FeO+ 0.60490E-18 -18.2183 0.53363E-18 -18.2728 0.88218E+00 -0.0544
43 FeO2- 0.26059E-10 -10.5840 0.22980E-10 -10.6387 0.88182E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77908E-02 -2.1084 0.77820E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.10037E-10 -10.9984 0.88542E-11 -11.0529 0.88218E+00 -0.0544
49 MgOH+ 0.10096E-06 -6.9959 0.89062E-07 -7.0503 0.88218E+00 -0.0544
50 NaCl,aq 0.11517E-07 -7.9386 0.11517E-07 -7.9386 0.10000E+01 0.0000
51 NaOH,aq 0.15369E-05 -5.8133 0.15369E-05 -5.8133 0.10000E+01 0.0000
53 OH- 0.73700E-02 -2.1325 0.64980E-02 -2.1872 0.88169E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4172E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1771414E-11 -.9620953E-02 -.9694327E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999649E+06 0.0000
3 Cl- 0.2037668E-03 0.2040091E-03 0.7230484E+01 8.0588
4 SO4-- 0.2701392E-30 -.1954982E-02 -.1877403E+03 -7.1513
5 HCO3- 0.8600274E-25 0.7288438E-05 0.4445817E+00 -13.3156
6 HS- 0.1471236E-04 0.1969695E-02 0.6512149E+02 6.9174
7 H4SiO4 0.1036664E-08 0.1141381E-06 0.1096701E-01 -8.9844
8 Ca++ 0.3469165E-02 0.3704839E-02 0.1484363E+03 20.9560
9 Mg++ 0.1052242E-06 0.2061907E-06 0.5011348E-02 16.4373
10 Fe++ 0.1867472E-10 0.2204515E-04 0.1230772E+01 12.6865
11 Na+ 0.4362501E-03 0.4378010E-03 0.1006183E+02 8.3894
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1770488E+01 -.9521992E-02 -.1758014E+01 -.2952702E-02
2 H2O 0.5536305E+02 0.5495258E+02 0.3985995E+00 0.1186629E-01
3 Cl- 0.2019106E-03 0.2019106E-03 0.1666564E-24 0.0000000E+00
4 SO4-- 0.1504628E-02 -.1934874E-02 0.6398060E-02 -.2958558E-02
5 HCO3- 0.1307000E-04 0.7213469E-05 0.0000000E+00 0.5856531E-05
6 HS- -.9297911E-03 0.1949435E-02 -.5837784E-02 0.2958558E-02
7 H4SiO4 0.5151308E+00 0.1129641E-06 0.5151307E+00 0.0000000E+00
8 Ca++ 0.7557160E-02 0.3666731E-02 0.3890429E-02 0.0000000E+00
9 Mg++ 0.8025556E+00 0.2040698E-06 0.8025554E+00 0.0000000E+00
10 Fe++ 0.7606200E-01 0.2181839E-04 0.7604018E-01 0.0000000E+00
11 Na+ 0.4332978E-03 0.4332978E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2776E-15 Mass of aqueous solution: 0.990022E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 70.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.4963E-04 -4.304 0.8938E-03 -3.049 3.597 0.8456E-01
CO2,gas 0.7772E-32 -32.109 0.3420E-30 -30.466 0.1377E-26 0.2343E-28
CH4,gas 0.5857E-05 -5.232 0.9394E-04 -4.027 0.3781 0.1785E-01
H2,gas 0.1181E-01 -1.928 0.2386E-01 -1.622 96.02 29.47
H2S,gas 0.2076E-11 -11.683 0.7074E-10 -10.150 0.2847E-06 0.4796E-08
S2,gas 0.1228E-47 -47.911 0.7875E-46 -46.104 0.3170E-42 0.3044E-44
CO,gas 0.2861E-34 -34.543 0.8015E-33 -33.096 0.3226E-29 0.7093E-31
SO3,gas 0.6758E-81 -81.170 0.5411E-79 -79.267 0.2178E-75 0.1675E-77
SO2,gas 0.9444E-51 -51.025 0.6050E-49 -49.218 0.2435E-45 0.2341E-47
HCl,gas 0.1667E-24 -24.778 0.6076E-23 -23.216 0.2446E-19 0.4131E-21
andradite 0.1297E-02 -2.887 0.6590 -0.181 0.8316 0.1712
brucite 0.3569E-01 -1.447 2.082 0.318 2.627 0.8793
lizardite 0.2556 -0.592 70.83 1.850 89.38 27.21
magnetite 0.2430E-01 -1.614 5.624 0.750 7.097 1.082
troilite-low 0.5603E-03 -3.252 0.4925E-01 -1.308 0.6215E-01 0.1019E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4182E-02 0.4182E-01 0.7410 -1.509
CO2,gas 0.6550E-30 0.6550E-29 1.1818 -29.111
CH4,gas 0.4935E-03 0.4935E-02 1.2343 -2.215
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2411E-32 0.2411E-31 1.0000 -31.618
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244
SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099
HCl,gas 0.1404E-22 0.1404E-21 1.0000 -21.852
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002324 %
Solid products produced: Mass = 79.249129 g Volume = 29.354872 cm3
Porosity: -0.5318% V(tot) - V(min): -.15527E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 70.4990000 g log = 1.8482
Original solution: 999.9993000 g
Original solution / Rock added: 14.18 (Water/Rock Ratio), log = 1.1518
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 70.4990000 g
New total amount of reactant added: 71.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4140E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 71.4990000
Water: Moles liquid = 0.5493E+02 kg liquid = 0.9896E+00
Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999
Stoichiometric ionic strength = .4852849E-02 Osmotic coef. = 0.9509
True ionic strength = .1108096E-01
Chg. balance for total moles = -.4140E-13 Max. difference allowed = 0.2028E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17712E-11 -11.7517 0.15689E-11 -11.8044 0.88582E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20471E-03 -3.6889 0.18052E-03 -3.7435 0.88182E+00 -0.0546
4 SO4-- 0.27022E-30 -30.5683 0.17386E-30 -30.7598 0.64339E+00 -0.1915
5 HCO3- 0.85118E-25 -25.0700 0.75087E-25 -25.1244 0.88215E+00 -0.0545
6 HS- 0.14715E-04 -4.8323 0.12976E-04 -4.8869 0.88185E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34682E-02 -2.4599 0.22244E-02 -2.6528 0.64138E+00 -0.1929
9 Mg++ 0.10520E-06 -6.9780 0.67371E-07 -7.1715 0.64043E+00 -0.1935
10 Fe++ 0.18670E-10 -10.7289 0.11961E-10 -10.9222 0.64064E+00 -0.1934
11 Na+ 0.44022E-03 -3.3563 0.38810E-03 -3.4111 0.88162E+00 -0.0547
12 HSiO3- 0.10818E-06 -6.9658 0.95396E-07 -7.0205 0.88182E+00 -0.0546
13 Ca(HSiO3)+ 0.24562E-08 -8.6097 0.21668E-08 -8.6642 0.88218E+00 -0.0544
14 Mg(HSiO3)+ 0.13229E-12 -12.8785 0.11670E-12 -12.9329 0.88218E+00 -0.0544
15 NaHSiO3,aq 0.25023E-08 -8.6017 0.25023E-08 -8.6017 0.10000E+01 0.0000
16 CH4,aq 0.72125E-05 -5.1419 0.72044E-05 -5.1424 0.99888E+00 -0.0005
26 CaCl+ 0.23174E-06 -6.6350 0.20444E-06 -6.6894 0.88218E+00 -0.0544
27 CaCl2,aq 0.16366E-10 -10.7861 0.16366E-10 -10.7861 0.10000E+01 0.0000
28 CaOH+ 0.23541E-03 -3.6282 0.20767E-03 -3.6826 0.88218E+00 -0.0544
30 HCl,aq 0.55548E-16 -16.2553 0.55548E-16 -16.2553 0.10000E+01 0.0000
35 FeCl+ 0.16887E-14 -14.7725 0.14897E-14 -14.8269 0.88218E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42042E-08 -8.3763 0.37088E-08 -8.4308 0.88218E+00 -0.0544
40 HFeO2- 0.22025E-04 -4.6571 0.19422E-04 -4.7117 0.88182E+00 -0.0546
41 FeO+ 0.60482E-18 -18.2184 0.53355E-18 -18.2728 0.88218E+00 -0.0544
43 FeO2- 0.26063E-10 -10.5840 0.22983E-10 -10.6386 0.88182E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77908E-02 -2.1084 0.77821E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.10080E-10 -10.9965 0.88927E-11 -11.0510 0.88218E+00 -0.0544
49 MgOH+ 0.10094E-06 -6.9959 0.89049E-07 -7.0504 0.88218E+00 -0.0544
50 NaCl,aq 0.11676E-07 -7.9327 0.11676E-07 -7.9327 0.10000E+01 0.0000
51 NaOH,aq 0.15511E-05 -5.8094 0.15511E-05 -5.8094 0.10000E+01 0.0000
53 OH- 0.73711E-02 -2.1325 0.64990E-02 -2.1872 0.88169E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4143E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1771165E-11 -.9622059E-02 -.9695440E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999648E+06 0.0000
3 Cl- 0.2047121E-03 0.2049555E-03 0.7264027E+01 8.0609
4 SO4-- 0.2702165E-30 -.1954917E-02 -.1877340E+03 -7.1510
5 HCO3- 0.8511817E-25 0.7212544E-05 0.4399523E+00 -13.3200
6 HS- 0.1471454E-04 0.1969632E-02 0.6511938E+02 6.9175
7 H4SiO4 0.1036664E-08 0.1141768E-06 0.1097074E-01 -8.9844
8 Ca++ 0.3468225E-02 0.3703867E-02 0.1483974E+03 20.9560
9 Mg++ 0.1051957E-06 0.2061480E-06 0.5010311E-02 16.4373
10 Fe++ 0.1866968E-10 0.2204848E-04 0.1230958E+01 12.6865
11 Na+ 0.4402165E-03 0.4417818E-03 0.1015331E+02 8.3933
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1795602E+01 -.9521688E-02 -.1783056E+01 -.3024267E-02
2 H2O 0.5536100E+02 0.5494451E+02 0.4043339E+00 0.1215383E-01
3 Cl- 0.2028176E-03 0.2028176E-03 0.1714610E-24 0.0000000E+00
4 SO4-- 0.1525609E-02 -.1934524E-02 0.6490333E-02 -.3030200E-02
5 HCO3- 0.1307000E-04 0.7137307E-05 0.0000000E+00 0.5932693E-05
6 HS- -.9429798E-03 0.1949086E-02 -.5922265E-02 0.3030200E-02
7 H4SiO4 0.5224378E+00 0.1129858E-06 0.5224377E+00 0.0000000E+00
8 Ca++ 0.7664150E-02 0.3665231E-02 0.3998920E-02 0.0000000E+00
9 Mg++ 0.8139395E+00 0.2039976E-06 0.8139393E+00 0.0000000E+00
10 Fe++ 0.7714091E-01 0.2181849E-04 0.7711909E-01 0.0000000E+00
11 Na+ 0.4371734E-03 0.4371734E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.989877E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 71.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5083E-04 -4.294 0.9155E-03 -3.038 3.598 0.8661E-01
CO2,gas 0.7873E-32 -32.104 0.3465E-30 -30.460 0.1362E-26 0.2375E-28
CH4,gas 0.5933E-05 -5.227 0.9516E-04 -4.022 0.3740 0.1809E-01
H2,gas 0.1210E-01 -1.917 0.2444E-01 -1.612 96.03 30.18
H2S,gas 0.2126E-11 -11.672 0.7245E-10 -10.140 0.2847E-06 0.4912E-08
S2,gas 0.1258E-47 -47.900 0.8066E-46 -46.093 0.3170E-42 0.3118E-44
CO,gas 0.2900E-34 -34.538 0.8123E-33 -33.090 0.3192E-29 0.7189E-31
SO3,gas 0.6922E-81 -81.160 0.5542E-79 -79.256 0.2178E-75 0.1716E-77
SO2,gas 0.9673E-51 -51.014 0.6196E-49 -49.208 0.2435E-45 0.2398E-47
HCl,gas 0.1715E-24 -24.766 0.6251E-23 -23.204 0.2457E-19 0.4250E-21
andradite 0.1333E-02 -2.875 0.6774 -0.169 0.8428 0.1760
brucite 0.3628E-01 -1.440 2.116 0.326 2.633 0.8937
lizardite 0.2592 -0.586 71.83 1.856 89.37 27.60
magnetite 0.2463E-01 -1.609 5.701 0.756 7.093 1.096
troilite-low 0.5681E-03 -3.246 0.4994E-01 -1.302 0.6213E-01 0.1033E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4182E-02 0.4182E-01 0.7410 -1.509
CO2,gas 0.6478E-30 0.6478E-29 1.1825 -29.116
CH4,gas 0.4881E-03 0.4881E-02 1.2350 -2.220
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2386E-32 0.2386E-31 1.0000 -31.622
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1411E-22 0.1411E-21 1.0000 -21.851
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002378 %
Solid products produced: Mass = 80.376834 g Volume = 29.772214 cm3
Porosity: -0.5832% V(tot) - V(min): -.17261E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 71.4990000 g log = 1.8543
Original solution: 999.9993000 g
Original solution / Rock added: 13.99 (Water/Rock Ratio), log = 1.1457
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 71.4990000 g
New total amount of reactant added: 72.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4137E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 72.4990000
Water: Moles liquid = 0.5492E+02 kg liquid = 0.9894E+00
Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999
Stoichiometric ionic strength = .4853437E-02 Osmotic coef. = 0.9509
True ionic strength = .1108207E-01
Chg. balance for total moles = -.4137E-13 Max. difference allowed = 0.2037E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17709E-11 -11.7518 0.15687E-11 -11.8045 0.88581E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20566E-03 -3.6869 0.18135E-03 -3.7415 0.88181E+00 -0.0546
4 SO4-- 0.27029E-30 -30.5682 0.17390E-30 -30.7597 0.64338E+00 -0.1915
5 HCO3- 0.84252E-25 -25.0744 0.74323E-25 -25.1289 0.88215E+00 -0.0545
6 HS- 0.14717E-04 -4.8322 0.12978E-04 -4.8868 0.88184E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34673E-02 -2.4600 0.22238E-02 -2.6529 0.64136E+00 -0.1929
9 Mg++ 0.10517E-06 -6.9781 0.67351E-07 -7.1717 0.64042E+00 -0.1935
10 Fe++ 0.18665E-10 -10.7290 0.11957E-10 -10.9224 0.64063E+00 -0.1934
11 Na+ 0.44418E-03 -3.3524 0.39160E-03 -3.4072 0.88162E+00 -0.0547
12 HSiO3- 0.10820E-06 -6.9658 0.95410E-07 -7.0204 0.88181E+00 -0.0546
13 Ca(HSiO3)+ 0.24559E-08 -8.6098 0.21665E-08 -8.6642 0.88217E+00 -0.0544
14 Mg(HSiO3)+ 0.13227E-12 -12.8785 0.11668E-12 -12.9330 0.88217E+00 -0.0544
15 NaHSiO3,aq 0.25252E-08 -8.5977 0.25252E-08 -8.5977 0.10000E+01 0.0000
16 CH4,aq 0.71383E-05 -5.1464 0.71302E-05 -5.1469 0.99888E+00 -0.0005
26 CaCl+ 0.23275E-06 -6.6331 0.20532E-06 -6.6876 0.88217E+00 -0.0544
27 CaCl2,aq 0.16512E-10 -10.7822 0.16512E-10 -10.7822 0.10000E+01 0.0000
28 CaOH+ 0.23537E-03 -3.6282 0.20764E-03 -3.6827 0.88217E+00 -0.0544
30 HCl,aq 0.55796E-16 -16.2534 0.55796E-16 -16.2534 0.10000E+01 0.0000
35 FeCl+ 0.16960E-14 -14.7706 0.14961E-14 -14.8250 0.88217E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42036E-08 -8.3764 0.37083E-08 -8.4308 0.88217E+00 -0.0544
40 HFeO2- 0.22028E-04 -4.6570 0.19425E-04 -4.7116 0.88181E+00 -0.0546
41 FeO+ 0.60473E-18 -18.2184 0.53348E-18 -18.2729 0.88217E+00 -0.0544
43 FeO2- 0.26067E-10 -10.5839 0.22986E-10 -10.6385 0.88181E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77909E-02 -2.1084 0.77821E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.10124E-10 -10.9946 0.89311E-11 -11.0491 0.88217E+00 -0.0544
49 MgOH+ 0.10093E-06 -6.9960 0.89036E-07 -7.0504 0.88217E+00 -0.0544
50 NaCl,aq 0.11835E-07 -7.9268 0.11835E-07 -7.9268 0.10000E+01 0.0000
51 NaOH,aq 0.15653E-05 -5.8054 0.15653E-05 -5.8054 0.10000E+01 0.0000
53 OH- 0.73722E-02 -2.1324 0.64999E-02 -2.1871 0.88168E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4172E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1770916E-11 -.9623165E-02 -.9696554E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999647E+06 0.0000
3 Cl- 0.2056576E-03 0.2059023E-03 0.7297580E+01 8.0630
4 SO4-- 0.2702939E-30 -.1954853E-02 -.1877278E+03 -7.1508
5 HCO3- 0.8425246E-25 0.7138263E-05 0.4354212E+00 -13.3244
6 HS- 0.1471672E-04 0.1969570E-02 0.6511733E+02 6.9177
7 H4SiO4 0.1036664E-08 0.1142156E-06 0.1097446E-01 -8.9844
8 Ca++ 0.3467286E-02 0.3702895E-02 0.1483584E+03 20.9560
9 Mg++ 0.1051671E-06 0.2061053E-06 0.5009273E-02 16.4373
10 Fe++ 0.1866465E-10 0.2205182E-04 0.1231145E+01 12.6865
11 Na+ 0.4441841E-03 0.4457638E-03 0.1024483E+02 8.3973
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1820716E+01 -.9521383E-02 -.1808099E+01 -.3095833E-02
2 H2O 0.5535895E+02 0.5493644E+02 0.4100683E+00 0.1244138E-01
3 Cl- 0.2037245E-03 0.2037245E-03 0.1763018E-24 0.0000000E+00
4 SO4-- 0.1546590E-02 -.1934177E-02 0.6582606E-02 -.3101840E-02
5 HCO3- 0.1307000E-04 0.7062763E-05 0.0000000E+00 0.6007237E-05
6 HS- -.9561685E-03 0.1948738E-02 -.6006747E-02 0.3101840E-02
7 H4SiO4 0.5297447E+00 0.1130076E-06 0.5297446E+00 0.0000000E+00
8 Ca++ 0.7771140E-02 0.3663730E-02 0.4107410E-02 0.0000000E+00
9 Mg++ 0.8253234E+00 0.2039254E-06 0.8253232E+00 0.0000000E+00
10 Fe++ 0.7821982E-01 0.2181858E-04 0.7819800E-01 0.0000000E+00
11 Na+ 0.4410490E-03 0.4410490E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.989731E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 72.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5204E-04 -4.284 0.9372E-03 -3.028 3.598 0.8865E-01
CO2,gas 0.7971E-32 -32.098 0.3508E-30 -30.455 0.1347E-26 0.2406E-28
CH4,gas 0.6007E-05 -5.221 0.9636E-04 -4.016 0.3699 0.1833E-01
H2,gas 0.1238E-01 -1.907 0.2501E-01 -1.602 96.03 30.90
H2S,gas 0.2176E-11 -11.662 0.7417E-10 -10.130 0.2847E-06 0.5028E-08
S2,gas 0.1288E-47 -47.890 0.8256E-46 -46.083 0.3170E-42 0.3192E-44
CO,gas 0.2938E-34 -34.532 0.8230E-33 -33.085 0.3159E-29 0.7283E-31
SO3,gas 0.7085E-81 -81.150 0.5673E-79 -79.246 0.2178E-75 0.1756E-77
SO2,gas 0.9901E-51 -51.004 0.6343E-49 -49.198 0.2435E-45 0.2454E-47
HCl,gas 0.1763E-24 -24.754 0.6428E-23 -23.192 0.2468E-19 0.4370E-21
andradite 0.1369E-02 -2.864 0.6958 -0.158 0.8537 0.1808
brucite 0.3687E-01 -1.433 2.150 0.333 2.638 0.9081
lizardite 0.2628 -0.580 72.83 1.862 89.36 27.98
magnetite 0.2496E-01 -1.603 5.779 0.762 7.090 1.111
troilite-low 0.5759E-03 -3.240 0.5062E-01 -1.296 0.6211E-01 0.1047E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4183E-02 0.4183E-01 0.7409 -1.509
CO2,gas 0.6407E-30 0.6407E-29 1.1831 -29.120
CH4,gas 0.4828E-03 0.4828E-02 1.2357 -2.224
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2362E-32 0.2362E-31 1.0000 -31.627
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1417E-22 0.1417E-21 1.0000 -21.849
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002432 %
Solid products produced: Mass = 81.504540 g Volume = 30.189556 cm3
Porosity: -0.6332% V(tot) - V(min): -.18996E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 72.4990000 g log = 1.8603
Original solution: 999.9993000 g
Original solution / Rock added: 13.79 (Water/Rock Ratio), log = 1.1397
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.24235E-10
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 72.4990000 g
New total amount of reactant added: 73.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4157E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 73.4990000
Water: Moles liquid = 0.5491E+02 kg liquid = 0.9893E+00
Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999
Stoichiometric ionic strength = .4854023E-02 Osmotic coef. = 0.9509
True ionic strength = .1108319E-01
Chg. balance for total moles = -.4157E-13 Max. difference allowed = 0.2046E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17707E-11 -11.7519 0.15685E-11 -11.8045 0.88581E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20660E-03 -3.6849 0.18218E-03 -3.7395 0.88181E+00 -0.0546
4 SO4-- 0.27037E-30 -30.5680 0.17395E-30 -30.7596 0.64337E+00 -0.1915
5 HCO3- 0.83405E-25 -25.0788 0.73575E-25 -25.1333 0.88214E+00 -0.0545
6 HS- 0.14719E-04 -4.8321 0.12980E-04 -4.8867 0.88184E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34663E-02 -2.4601 0.22231E-02 -2.6530 0.64135E+00 -0.1929
9 Mg++ 0.10514E-06 -6.9782 0.67332E-07 -7.1718 0.64041E+00 -0.1935
10 Fe++ 0.18660E-10 -10.7291 0.11954E-10 -10.9225 0.64062E+00 -0.1934
11 Na+ 0.44815E-03 -3.3486 0.39510E-03 -3.4033 0.88161E+00 -0.0547
12 HSiO3- 0.10821E-06 -6.9657 0.95424E-07 -7.0203 0.88181E+00 -0.0546
13 Ca(HSiO3)+ 0.24555E-08 -8.6099 0.21662E-08 -8.6643 0.88217E+00 -0.0544
14 Mg(HSiO3)+ 0.13225E-12 -12.8786 0.11667E-12 -12.9330 0.88217E+00 -0.0544
15 NaHSiO3,aq 0.25481E-08 -8.5938 0.25481E-08 -8.5938 0.10000E+01 0.0000
16 CH4,aq 0.70655E-05 -5.1509 0.70576E-05 -5.1513 0.99888E+00 -0.0005
26 CaCl+ 0.23375E-06 -6.6313 0.20621E-06 -6.6857 0.88217E+00 -0.0544
27 CaCl2,aq 0.16660E-10 -10.7783 0.16660E-10 -10.7783 0.10000E+01 0.0000
28 CaOH+ 0.23534E-03 -3.6283 0.20761E-03 -3.6828 0.88217E+00 -0.0544
30 HCl,aq 0.56045E-16 -16.2515 0.56045E-16 -16.2515 0.10000E+01 0.0000
35 FeCl+ 0.17033E-14 -14.7687 0.15026E-14 -14.8232 0.88217E+00 -0.0544
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42030E-08 -8.3764 0.37078E-08 -8.4309 0.88217E+00 -0.0544
40 HFeO2- 0.22032E-04 -4.6570 0.19428E-04 -4.7116 0.88181E+00 -0.0546
41 FeO+ 0.60465E-18 -18.2185 0.53340E-18 -18.2729 0.88217E+00 -0.0544
43 FeO2- 0.26071E-10 -10.5838 0.22989E-10 -10.6385 0.88181E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77909E-02 -2.1084 0.77821E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.10168E-10 -10.9928 0.89695E-11 -11.0472 0.88217E+00 -0.0544
49 MgOH+ 0.10091E-06 -6.9960 0.89023E-07 -7.0505 0.88217E+00 -0.0544
50 NaCl,aq 0.11996E-07 -7.9210 0.11996E-07 -7.9210 0.10000E+01 0.0000
51 NaOH,aq 0.15795E-05 -5.8015 0.15795E-05 -5.8015 0.10000E+01 0.0000
53 OH- 0.73733E-02 -2.1323 0.65009E-02 -2.1870 0.88168E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4163E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1770667E-11 -.9624272E-02 -.9697668E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999646E+06 0.0000
3 Cl- 0.2066035E-03 0.2068493E-03 0.7331143E+01 8.0650
4 SO4-- 0.2703715E-30 -.1954790E-02 -.1877218E+03 -7.1505
5 HCO3- 0.8340500E-25 0.7065543E-05 0.4309854E+00 -13.3287
6 HS- 0.1471890E-04 0.1969509E-02 0.6511532E+02 6.9178
7 H4SiO4 0.1036664E-08 0.1142544E-06 0.1097819E-01 -8.9844
8 Ca++ 0.3466346E-02 0.3701923E-02 0.1483195E+03 20.9560
9 Mg++ 0.1051385E-06 0.2060627E-06 0.5008235E-02 16.4373
10 Fe++ 0.1865961E-10 0.2205516E-04 0.1231331E+01 12.6866
11 Na+ 0.4481528E-03 0.4497469E-03 0.1033637E+02 8.4012
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1845830E+01 -.9521079E-02 -.1833141E+01 -.3167399E-02
2 H2O 0.5535690E+02 0.5492837E+02 0.4158027E+00 0.1272892E-01
3 Cl- 0.2046314E-03 0.2046314E-03 0.1811789E-24 0.0000000E+00
4 SO4-- 0.1567570E-02 -.1933830E-02 0.6674880E-02 -.3173479E-02
5 HCO3- 0.1307000E-04 0.6989785E-05 0.0000000E+00 0.6080215E-05
6 HS- -.9693572E-03 0.1948392E-02 -.6091228E-02 0.3173479E-02
7 H4SiO4 0.5370516E+00 0.1130294E-06 0.5370515E+00 0.0000000E+00
8 Ca++ 0.7878130E-02 0.3662231E-02 0.4215900E-02 0.0000000E+00
9 Mg++ 0.8367074E+00 0.2038532E-06 0.8367072E+00 0.0000000E+00
10 Fe++ 0.7929873E-01 0.2181868E-04 0.7927691E-01 0.0000000E+00
11 Na+ 0.4449247E-03 0.4449247E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2220E-15 Mass of aqueous solution: 0.989586E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 73.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5324E-04 -4.274 0.9589E-03 -3.018 3.598 0.9070E-01
CO2,gas 0.8068E-32 -32.093 0.3551E-30 -30.450 0.1332E-26 0.2437E-28
CH4,gas 0.6080E-05 -5.216 0.9753E-04 -4.011 0.3660 0.1856E-01
H2,gas 0.1267E-01 -1.897 0.2559E-01 -1.592 96.04 31.61
H2S,gas 0.2227E-11 -11.652 0.7588E-10 -10.120 0.2847E-06 0.5144E-08
S2,gas 0.1317E-47 -47.880 0.8447E-46 -46.073 0.3170E-42 0.3266E-44
CO,gas 0.2975E-34 -34.526 0.8334E-33 -33.079 0.3127E-29 0.7376E-31
SO3,gas 0.7249E-81 -81.140 0.5804E-79 -79.236 0.2178E-75 0.1797E-77
SO2,gas 0.1013E-50 -50.994 0.6489E-49 -49.188 0.2435E-45 0.2511E-47
HCl,gas 0.1812E-24 -24.742 0.6606E-23 -23.180 0.2479E-19 0.4491E-21
andradite 0.1405E-02 -2.852 0.7141 -0.146 0.8642 0.1855
brucite 0.3745E-01 -1.427 2.185 0.339 2.644 0.9226
lizardite 0.2664 -0.574 73.83 1.868 89.34 28.36
magnetite 0.2529E-01 -1.597 5.856 0.768 7.086 1.126
troilite-low 0.5837E-03 -3.234 0.5131E-01 -1.290 0.6209E-01 0.1061E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4183E-02 0.4183E-01 0.7409 -1.509
CO2,gas 0.6338E-30 0.6338E-29 1.1837 -29.125
CH4,gas 0.4777E-03 0.4777E-02 1.2364 -2.229
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2338E-32 0.2338E-31 1.0000 -31.631
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1423E-22 0.1423E-21 1.0000 -21.847
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002485 %
Solid products produced: Mass = 82.632245 g Volume = 30.606898 cm3
Porosity: -0.6819% V(tot) - V(min): -.20730E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 73.4990000 g log = 1.8663
Original solution: 999.9993000 g
Original solution / Rock added: 13.61 (Water/Rock Ratio), log = 1.1337
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 73.4990000 g
New total amount of reactant added: 74.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4176E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 74.4990000
Water: Moles liquid = 0.5491E+02 kg liquid = 0.9891E+00
Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999
Stoichiometric ionic strength = .4854609E-02 Osmotic coef. = 0.9508
True ionic strength = .1108431E-01
Chg. balance for total moles = -.4176E-13 Max. difference allowed = 0.2055E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17704E-11 -11.7519 0.15682E-11 -11.8046 0.88580E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20755E-03 -3.6829 0.18302E-03 -3.7375 0.88181E+00 -0.0546
4 SO4-- 0.27045E-30 -30.5679 0.17400E-30 -30.7595 0.64336E+00 -0.1915
5 HCO3- 0.82575E-25 -25.0832 0.72843E-25 -25.1376 0.88214E+00 -0.0545
6 HS- 0.14721E-04 -4.8321 0.12982E-04 -4.8867 0.88183E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34654E-02 -2.4602 0.22225E-02 -2.6532 0.64134E+00 -0.1929
9 Mg++ 0.10511E-06 -6.9784 0.67312E-07 -7.1719 0.64040E+00 -0.1935
10 Fe++ 0.18655E-10 -10.7292 0.11950E-10 -10.9226 0.64061E+00 -0.1934
11 Na+ 0.45212E-03 -3.3447 0.39860E-03 -3.3995 0.88161E+00 -0.0547
12 HSiO3- 0.10823E-06 -6.9657 0.95438E-07 -7.0203 0.88181E+00 -0.0546
13 Ca(HSiO3)+ 0.24552E-08 -8.6099 0.21659E-08 -8.6644 0.88216E+00 -0.0545
14 Mg(HSiO3)+ 0.13223E-12 -12.8787 0.11665E-12 -12.9331 0.88216E+00 -0.0545
15 NaHSiO3,aq 0.25710E-08 -8.5899 0.25710E-08 -8.5899 0.10000E+01 0.0000
16 CH4,aq 0.69943E-05 -5.1553 0.69865E-05 -5.1557 0.99888E+00 -0.0005
26 CaCl+ 0.23475E-06 -6.6294 0.20709E-06 -6.6838 0.88216E+00 -0.0545
27 CaCl2,aq 0.16808E-10 -10.7745 0.16808E-10 -10.7745 0.10000E+01 0.0000
28 CaOH+ 0.23531E-03 -3.6284 0.20758E-03 -3.6828 0.88216E+00 -0.0545
30 HCl,aq 0.56293E-16 -16.2495 0.56293E-16 -16.2495 0.10000E+01 0.0000
35 FeCl+ 0.17106E-14 -14.7669 0.15090E-14 -14.8213 0.88216E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42024E-08 -8.3765 0.37072E-08 -8.4310 0.88216E+00 -0.0545
40 HFeO2- 0.22035E-04 -4.6569 0.19431E-04 -4.7115 0.88181E+00 -0.0546
41 FeO+ 0.60456E-18 -18.2186 0.53332E-18 -18.2730 0.88216E+00 -0.0545
43 FeO2- 0.26075E-10 -10.5838 0.22993E-10 -10.6384 0.88181E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77909E-02 -2.1084 0.77822E-02 -2.1089 0.99888E+00 -0.0005
48 MgCl+ 0.10211E-10 -10.9909 0.90079E-11 -11.0454 0.88216E+00 -0.0545
49 MgOH+ 0.10090E-06 -6.9961 0.89010E-07 -7.0506 0.88216E+00 -0.0545
50 NaCl,aq 0.12158E-07 -7.9152 0.12158E-07 -7.9152 0.10000E+01 0.0000
51 NaOH,aq 0.15938E-05 -5.7976 0.15938E-05 -5.7976 0.10000E+01 0.0000
53 OH- 0.73744E-02 -2.1323 0.65018E-02 -2.1870 0.88167E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005
Charge balance for all species = -.4271E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1770418E-11 -.9625379E-02 -.9698782E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999646E+06 0.0000
3 Cl- 0.2075496E-03 0.2077965E-03 0.7364716E+01 8.0671
4 SO4-- 0.2704493E-30 -.1954728E-02 -.1877158E+03 -7.1503
5 HCO3- 0.8257519E-25 0.6994335E-05 0.4266418E+00 -13.3330
6 HS- 0.1472109E-04 0.1969450E-02 0.6511335E+02 6.9179
7 H4SiO4 0.1036664E-08 0.1142932E-06 0.1098192E-01 -8.9844
8 Ca++ 0.3465405E-02 0.3700951E-02 0.1482805E+03 20.9560
9 Mg++ 0.1051100E-06 0.2060200E-06 0.5007197E-02 16.4373
10 Fe++ 0.1865457E-10 0.2205850E-04 0.1231517E+01 12.6866
11 Na+ 0.4521228E-03 0.4537312E-03 0.1042794E+02 8.4051
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1870944E+01 -.9520774E-02 -.1858184E+01 -.3238965E-02
2 H2O 0.5535485E+02 0.5492029E+02 0.4215371E+00 0.1301646E-01
3 Cl- 0.2055383E-03 0.2055383E-03 0.1860922E-24 0.0000000E+00
4 SO4-- 0.1588551E-02 -.1933485E-02 0.6767153E-02 -.3245117E-02
5 HCO3- 0.1307000E-04 0.6918323E-05 0.0000000E+00 0.6151677E-05
6 HS- -.9825459E-03 0.1948046E-02 -.6175709E-02 0.3245117E-02
7 H4SiO4 0.5443585E+00 0.1130511E-06 0.5443584E+00 0.0000000E+00
8 Ca++ 0.7985120E-02 0.3660731E-02 0.4324389E-02 0.0000000E+00
9 Mg++ 0.8480913E+00 0.2037810E-06 0.8480911E+00 0.0000000E+00
10 Fe++ 0.8037764E-01 0.2181878E-04 0.8035582E-01 0.0000000E+00
11 Na+ 0.4488003E-03 0.4488003E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.5551E-15 Mass of aqueous solution: 0.989441E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 74.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5445E-04 -4.264 0.9807E-03 -3.008 3.599 0.9274E-01
CO2,gas 0.8163E-32 -32.088 0.3592E-30 -30.445 0.1318E-26 0.2467E-28
CH4,gas 0.6152E-05 -5.211 0.9867E-04 -4.006 0.3621 0.1879E-01
H2,gas 0.1296E-01 -1.888 0.2617E-01 -1.582 96.04 32.33
H2S,gas 0.2277E-11 -11.643 0.7760E-10 -10.110 0.2848E-06 0.5261E-08
S2,gas 0.1347E-47 -47.871 0.8638E-46 -46.064 0.3170E-42 0.3339E-44
CO,gas 0.3012E-34 -34.521 0.8436E-33 -33.074 0.3096E-29 0.7466E-31
SO3,gas 0.7412E-81 -81.130 0.5935E-79 -79.227 0.2178E-75 0.1837E-77
SO2,gas 0.1036E-50 -50.985 0.6636E-49 -49.178 0.2435E-45 0.2568E-47
HCl,gas 0.1861E-24 -24.730 0.6785E-23 -23.168 0.2490E-19 0.4613E-21
andradite 0.1441E-02 -2.841 0.7325 -0.135 0.8746 0.1903
brucite 0.3804E-01 -1.420 2.219 0.346 2.649 0.9370
lizardite 0.2700 -0.569 74.82 1.874 89.33 28.75
magnetite 0.2563E-01 -1.591 5.933 0.773 7.083 1.141
troilite-low 0.5914E-03 -3.228 0.5199E-01 -1.284 0.6207E-01 0.1075E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4183E-02 0.4183E-01 0.7408 -1.509
CO2,gas 0.6271E-30 0.6271E-29 1.1844 -29.129
CH4,gas 0.4726E-03 0.4726E-02 1.2370 -2.233
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2314E-32 0.2314E-31 1.0000 -31.636
SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1430E-22 0.1430E-21 1.0000 -21.845
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002539 %
Solid products produced: Mass = 83.759950 g Volume = 31.024240 cm3
Porosity: -0.7294% V(tot) - V(min): -.22464E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 74.4990000 g log = 1.8722
Original solution: 999.9993000 g
Original solution / Rock added: 13.42 (Water/Rock Ratio), log = 1.1278
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 74.4990000 g
New total amount of reactant added: 75.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4173E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 75.4990000
Water: Moles liquid = 0.5490E+02 kg liquid = 0.9890E+00
Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999
Stoichiometric ionic strength = .4855194E-02 Osmotic coef. = 0.9508
True ionic strength = .1108542E-01
Chg. balance for total moles = -.4173E-13 Max. difference allowed = 0.2064E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17702E-11 -11.7520 0.15680E-11 -11.8046 0.88580E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20850E-03 -3.6809 0.18385E-03 -3.7355 0.88180E+00 -0.0546
4 SO4-- 0.27053E-30 -30.5678 0.17404E-30 -30.7593 0.64335E+00 -0.1916
5 HCO3- 0.81762E-25 -25.0874 0.72125E-25 -25.1419 0.88213E+00 -0.0545
6 HS- 0.14723E-04 -4.8320 0.12983E-04 -4.8866 0.88183E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34645E-02 -2.4604 0.22219E-02 -2.6533 0.64133E+00 -0.1929
9 Mg++ 0.10508E-06 -6.9785 0.67293E-07 -7.1720 0.64039E+00 -0.1936
10 Fe++ 0.18650E-10 -10.7293 0.11947E-10 -10.9227 0.64060E+00 -0.1934
11 Na+ 0.45609E-03 -3.3409 0.40209E-03 -3.3957 0.88161E+00 -0.0547
12 HSiO3- 0.10825E-06 -6.9656 0.95452E-07 -7.0202 0.88180E+00 -0.0546
13 Ca(HSiO3)+ 0.24549E-08 -8.6100 0.21656E-08 -8.6644 0.88216E+00 -0.0545
14 Mg(HSiO3)+ 0.13221E-12 -12.8787 0.11663E-12 -12.9332 0.88216E+00 -0.0545
15 NaHSiO3,aq 0.25940E-08 -8.5860 0.25940E-08 -8.5860 0.10000E+01 0.0000
16 CH4,aq 0.69246E-05 -5.1596 0.69168E-05 -5.1601 0.99887E+00 -0.0005
26 CaCl+ 0.23575E-06 -6.6275 0.20797E-06 -6.6820 0.88216E+00 -0.0545
27 CaCl2,aq 0.16956E-10 -10.7707 0.16956E-10 -10.7707 0.10000E+01 0.0000
28 CaOH+ 0.23528E-03 -3.6284 0.20755E-03 -3.6829 0.88216E+00 -0.0545
30 HCl,aq 0.56541E-16 -16.2476 0.56541E-16 -16.2476 0.10000E+01 0.0000
35 FeCl+ 0.17179E-14 -14.7650 0.15154E-14 -14.8195 0.88216E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42018E-08 -8.3766 0.37067E-08 -8.4310 0.88216E+00 -0.0545
40 HFeO2- 0.22038E-04 -4.6568 0.19433E-04 -4.7114 0.88180E+00 -0.0546
41 FeO+ 0.60448E-18 -18.2186 0.53324E-18 -18.2731 0.88216E+00 -0.0545
43 FeO2- 0.26079E-10 -10.5837 0.22996E-10 -10.6383 0.88180E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77910E-02 -2.1084 0.77822E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10255E-10 -10.9891 0.90463E-11 -11.0435 0.88216E+00 -0.0545
49 MgOH+ 0.10089E-06 -6.9962 0.88997E-07 -7.0506 0.88216E+00 -0.0545
50 NaCl,aq 0.12320E-07 -7.9094 0.12320E-07 -7.9094 0.10000E+01 0.0000
51 NaOH,aq 0.16080E-05 -5.7937 0.16080E-05 -5.7937 0.10000E+01 0.0000
53 OH- 0.73755E-02 -2.1322 0.65027E-02 -2.1869 0.88167E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4228E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1770168E-11 -.9626486E-02 -.9699897E+01 0.0000
2 H2O 0.1000000E+01 0.5552370E+02 0.9999645E+06 0.0000
3 Cl- 0.2084960E-03 0.2087441E-03 0.7398299E+01 8.0691
4 SO4-- 0.2705273E-30 -.1954668E-02 -.1877100E+03 -7.1500
5 HCO3- 0.8176249E-25 0.6924589E-05 0.4223874E+00 -13.3373
6 HS- 0.1472327E-04 0.1969392E-02 0.6511142E+02 6.9180
7 H4SiO4 0.1036664E-08 0.1143321E-06 0.1098565E-01 -8.9844
8 Ca++ 0.3464465E-02 0.3699979E-02 0.1482415E+03 20.9560
9 Mg++ 0.1050814E-06 0.2059773E-06 0.5006159E-02 16.4373
10 Fe++ 0.1864953E-10 0.2206184E-04 0.1231704E+01 12.6866
11 Na+ 0.4560938E-03 0.4577167E-03 0.1051954E+02 8.4090
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1896058E+01 -.9520470E-02 -.1883227E+01 -.3310532E-02
2 H2O 0.5535280E+02 0.5491222E+02 0.4272715E+00 0.1330400E-01
3 Cl- 0.2064452E-03 0.2064452E-03 0.1910417E-24 0.0000000E+00
4 SO4-- 0.1609532E-02 -.1933141E-02 0.6859427E-02 -.3316753E-02
5 HCO3- 0.1307000E-04 0.6848329E-05 0.0000000E+00 0.6221671E-05
6 HS- -.9957346E-03 0.1947703E-02 -.6260191E-02 0.3316753E-02
7 H4SiO4 0.5516655E+00 0.1130729E-06 0.5516653E+00 0.0000000E+00
8 Ca++ 0.8092110E-02 0.3659231E-02 0.4432879E-02 0.0000000E+00
9 Mg++ 0.8594752E+00 0.2037088E-06 0.8594750E+00 0.0000000E+00
10 Fe++ 0.8145655E-01 0.2181887E-04 0.8143473E-01 0.0000000E+00
11 Na+ 0.4526759E-03 0.4526759E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.5551E-16 Mass of aqueous solution: 0.989295E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 75.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5566E-04 -4.254 0.1002E-02 -2.999 3.599 0.9479E-01
CO2,gas 0.8255E-32 -32.083 0.3633E-30 -30.440 0.1304E-26 0.2496E-28
CH4,gas 0.6222E-05 -5.206 0.9980E-04 -4.001 0.3583 0.1901E-01
H2,gas 0.1324E-01 -1.878 0.2675E-01 -1.573 96.04 33.04
H2S,gas 0.2327E-11 -11.633 0.7931E-10 -10.101 0.2848E-06 0.5377E-08
S2,gas 0.1377E-47 -47.861 0.8828E-46 -46.054 0.3170E-42 0.3413E-44
CO,gas 0.3048E-34 -34.516 0.8537E-33 -33.069 0.3065E-29 0.7555E-31
SO3,gas 0.7576E-81 -81.121 0.6066E-79 -79.217 0.2178E-75 0.1878E-77
SO2,gas 0.1059E-50 -50.975 0.6782E-49 -49.169 0.2435E-45 0.2624E-47
HCl,gas 0.1910E-24 -24.719 0.6965E-23 -23.157 0.2501E-19 0.4736E-21
andradite 0.1478E-02 -2.830 0.7509 -0.124 0.8846 0.1951
brucite 0.3863E-01 -1.413 2.253 0.353 2.654 0.9515
lizardite 0.2736 -0.563 75.82 1.880 89.32 29.13
magnetite 0.2596E-01 -1.586 6.010 0.779 7.080 1.156
troilite-low 0.5992E-03 -3.222 0.5268E-01 -1.278 0.6205E-01 0.1089E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4183E-02 0.4183E-01 0.7408 -1.509
CO2,gas 0.6205E-30 0.6205E-29 1.1850 -29.134
CH4,gas 0.4677E-03 0.4677E-02 1.2376 -2.237
H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2291E-32 0.2291E-31 1.0000 -31.640
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1436E-22 0.1436E-21 1.0000 -21.843
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002593 %
Solid products produced: Mass = 84.887655 g Volume = 31.441582 cm3
Porosity: -0.7756% V(tot) - V(min): -.24198E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 75.4990000 g log = 1.8779
Original solution: 999.9993000 g
Original solution / Rock added: 13.25 (Water/Rock Ratio), log = 1.1221
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 75.4990000 g
New total amount of reactant added: 76.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4171E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 76.4990000
Water: Moles liquid = 0.5489E+02 kg liquid = 0.9888E+00
Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999
Stoichiometric ionic strength = .4855779E-02 Osmotic coef. = 0.9508
True ionic strength = .1108654E-01
Chg. balance for total moles = -.4171E-13 Max. difference allowed = 0.2074E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17699E-11 -11.7520 0.15678E-11 -11.8047 0.88580E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.20944E-03 -3.6789 0.18469E-03 -3.7336 0.88180E+00 -0.0546
4 SO4-- 0.27061E-30 -30.5677 0.17409E-30 -30.7592 0.64333E+00 -0.1916
5 HCO3- 0.80966E-25 -25.0917 0.71423E-25 -25.1462 0.88213E+00 -0.0545
6 HS- 0.14725E-04 -4.8319 0.12985E-04 -4.8865 0.88182E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34635E-02 -2.4605 0.22212E-02 -2.6534 0.64132E+00 -0.1929
9 Mg++ 0.10505E-06 -6.9786 0.67273E-07 -7.1722 0.64038E+00 -0.1936
10 Fe++ 0.18644E-10 -10.7294 0.11943E-10 -10.9229 0.64058E+00 -0.1934
11 Na+ 0.46007E-03 -3.3372 0.40559E-03 -3.3919 0.88160E+00 -0.0547
12 HSiO3- 0.10826E-06 -6.9655 0.95466E-07 -7.0202 0.88180E+00 -0.0546
13 Ca(HSiO3)+ 0.24545E-08 -8.6100 0.21653E-08 -8.6645 0.88215E+00 -0.0545
14 Mg(HSiO3)+ 0.13220E-12 -12.8788 0.11662E-12 -12.9332 0.88215E+00 -0.0545
15 NaHSiO3,aq 0.26169E-08 -8.5822 0.26169E-08 -8.5822 0.10000E+01 0.0000
16 CH4,aq 0.68563E-05 -5.1639 0.68485E-05 -5.1644 0.99887E+00 -0.0005
26 CaCl+ 0.23675E-06 -6.6257 0.20885E-06 -6.6802 0.88215E+00 -0.0545
27 CaCl2,aq 0.17105E-10 -10.7669 0.17105E-10 -10.7669 0.10000E+01 0.0000
28 CaOH+ 0.23524E-03 -3.6285 0.20752E-03 -3.6829 0.88215E+00 -0.0545
30 HCl,aq 0.56789E-16 -16.2457 0.56789E-16 -16.2457 0.10000E+01 0.0000
35 FeCl+ 0.17252E-14 -14.7632 0.15219E-14 -14.8176 0.88215E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42013E-08 -8.3766 0.37062E-08 -8.4311 0.88215E+00 -0.0545
40 HFeO2- 0.22042E-04 -4.6568 0.19436E-04 -4.7114 0.88180E+00 -0.0546
41 FeO+ 0.60439E-18 -18.2187 0.53317E-18 -18.2731 0.88215E+00 -0.0545
43 FeO2- 0.26082E-10 -10.5837 0.22999E-10 -10.6383 0.88180E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77910E-02 -2.1084 0.77822E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10298E-10 -10.9872 0.90847E-11 -11.0417 0.88215E+00 -0.0545
49 MgOH+ 0.10087E-06 -6.9962 0.88984E-07 -7.0507 0.88215E+00 -0.0545
50 NaCl,aq 0.12484E-07 -7.9037 0.12484E-07 -7.9037 0.10000E+01 0.0000
51 NaOH,aq 0.16222E-05 -5.7899 0.16222E-05 -5.7899 0.10000E+01 0.0000
53 OH- 0.73766E-02 -2.1321 0.65037E-02 -2.1868 0.88167E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4194E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1769919E-11 -.9627594E-02 -.9701012E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999644E+06 0.0000
3 Cl- 0.2094427E-03 0.2096920E-03 0.7431891E+01 8.0711
4 SO4-- 0.2706055E-30 -.1954609E-02 -.1877043E+03 -7.1498
5 HCO3- 0.8096635E-25 0.6856262E-05 0.4182195E+00 -13.3415
6 HS- 0.1472546E-04 0.1969335E-02 0.6510953E+02 6.9182
7 H4SiO4 0.1036664E-08 0.1143709E-06 0.1098938E-01 -8.9844
8 Ca++ 0.3463525E-02 0.3699007E-02 0.1482026E+03 20.9560
9 Mg++ 0.1050528E-06 0.2059346E-06 0.5005121E-02 16.4373
10 Fe++ 0.1864449E-10 0.2206518E-04 0.1231890E+01 12.6866
11 Na+ 0.4600661E-03 0.4617034E-03 0.1061116E+02 8.4128
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1921171E+01 -.9520165E-02 -.1908269E+01 -.3382098E-02
2 H2O 0.5535075E+02 0.5490415E+02 0.4330059E+00 0.1359155E-01
3 Cl- 0.2073521E-03 0.2073521E-03 0.1960274E-24 0.0000000E+00
4 SO4-- 0.1630513E-02 -.1932799E-02 0.6951700E-02 -.3388389E-02
5 HCO3- 0.1307000E-04 0.6779757E-05 0.0000000E+00 0.6290243E-05
6 HS- -.1008923E-02 0.1947360E-02 -.6344672E-02 0.3388389E-02
7 H4SiO4 0.5589724E+00 0.1130948E-06 0.5589723E+00 0.0000000E+00
8 Ca++ 0.8199100E-02 0.3657732E-02 0.4541369E-02 0.0000000E+00
9 Mg++ 0.8708592E+00 0.2036367E-06 0.8708589E+00 0.0000000E+00
10 Fe++ 0.8253546E-01 0.2181897E-04 0.8251364E-01 0.0000000E+00
11 Na+ 0.4565515E-03 0.4565515E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.989150E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 76.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5686E-04 -4.245 0.1024E-02 -2.990 3.599 0.9684E-01
CO2,gas 0.8346E-32 -32.079 0.3673E-30 -30.435 0.1291E-26 0.2525E-28
CH4,gas 0.6290E-05 -5.201 0.1009E-03 -3.996 0.3546 0.1923E-01
H2,gas 0.1353E-01 -1.869 0.2733E-01 -1.563 96.05 33.76
H2S,gas 0.2377E-11 -11.624 0.8102E-10 -10.091 0.2848E-06 0.5493E-08
S2,gas 0.1407E-47 -47.852 0.9019E-46 -46.045 0.3170E-42 0.3487E-44
CO,gas 0.3083E-34 -34.511 0.8635E-33 -33.064 0.3035E-29 0.7642E-31
SO3,gas 0.7740E-81 -81.111 0.6197E-79 -79.208 0.2178E-75 0.1919E-77
SO2,gas 0.1082E-50 -50.966 0.6929E-49 -49.159 0.2435E-45 0.2681E-47
HCl,gas 0.1960E-24 -24.708 0.7147E-23 -23.146 0.2512E-19 0.4859E-21
andradite 0.1514E-02 -2.820 0.7693 -0.114 0.8943 0.1999
brucite 0.3921E-01 -1.407 2.287 0.359 2.659 0.9659
lizardite 0.2772 -0.557 76.82 1.885 89.31 29.51
magnetite 0.2629E-01 -1.580 6.087 0.784 7.076 1.171
troilite-low 0.6070E-03 -3.217 0.5336E-01 -1.273 0.6204E-01 0.1104E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4184E-02 0.4184E-01 0.7408 -1.509
CO2,gas 0.6141E-30 0.6141E-29 1.1856 -29.138
CH4,gas 0.4628E-03 0.4628E-02 1.2383 -2.242
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2268E-32 0.2268E-31 1.0000 -31.644
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1442E-22 0.1442E-21 1.0000 -21.841
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002646 %
Solid products produced: Mass = 86.015360 g Volume = 31.858924 cm3
Porosity: -0.8207% V(tot) - V(min): -.25932E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 76.4990000 g log = 1.8837
Original solution: 999.9993000 g
Original solution / Rock added: 13.07 (Water/Rock Ratio), log = 1.1163
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 76.4990000 g
New total amount of reactant added: 77.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4190E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 77.4990000
Water: Moles liquid = 0.5488E+02 kg liquid = 0.9887E+00
Moles total = 0.5535E+02 kg total = 0.9971E+00 Activity = 0.9999
Stoichiometric ionic strength = .4856362E-02 Osmotic coef. = 0.9508
True ionic strength = .1108766E-01
Chg. balance for total moles = -.4190E-13 Max. difference allowed = 0.2083E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17697E-11 -11.7521 0.15676E-11 -11.8048 0.88579E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21039E-03 -3.6770 0.18552E-03 -3.7316 0.88179E+00 -0.0546
4 SO4-- 0.27068E-30 -30.5675 0.17414E-30 -30.7591 0.64332E+00 -0.1916
5 HCO3- 0.80186E-25 -25.0959 0.70734E-25 -25.1504 0.88212E+00 -0.0545
6 HS- 0.14728E-04 -4.8319 0.12987E-04 -4.8865 0.88182E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34626E-02 -2.4606 0.22206E-02 -2.6535 0.64130E+00 -0.1929
9 Mg++ 0.10502E-06 -6.9787 0.67254E-07 -7.1723 0.64036E+00 -0.1936
10 Fe++ 0.18639E-10 -10.7296 0.11940E-10 -10.9230 0.64057E+00 -0.1934
11 Na+ 0.46404E-03 -3.3334 0.40910E-03 -3.3882 0.88160E+00 -0.0547
12 HSiO3- 0.10828E-06 -6.9655 0.95480E-07 -7.0201 0.88179E+00 -0.0546
13 Ca(HSiO3)+ 0.24542E-08 -8.6101 0.21650E-08 -8.6646 0.88215E+00 -0.0545
14 Mg(HSiO3)+ 0.13218E-12 -12.8788 0.11660E-12 -12.9333 0.88215E+00 -0.0545
15 NaHSiO3,aq 0.26399E-08 -8.5784 0.26399E-08 -8.5784 0.10000E+01 0.0000
16 CH4,aq 0.67893E-05 -5.1682 0.67817E-05 -5.1687 0.99887E+00 -0.0005
26 CaCl+ 0.23776E-06 -6.6239 0.20974E-06 -6.6783 0.88215E+00 -0.0545
27 CaCl2,aq 0.17255E-10 -10.7631 0.17255E-10 -10.7631 0.10000E+01 0.0000
28 CaOH+ 0.23521E-03 -3.6285 0.20749E-03 -3.6830 0.88215E+00 -0.0545
30 HCl,aq 0.57037E-16 -16.2438 0.57037E-16 -16.2438 0.10000E+01 0.0000
35 FeCl+ 0.17325E-14 -14.7613 0.15283E-14 -14.8158 0.88215E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42007E-08 -8.3767 0.37056E-08 -8.4311 0.88215E+00 -0.0545
40 HFeO2- 0.22045E-04 -4.6567 0.19439E-04 -4.7113 0.88179E+00 -0.0546
41 FeO+ 0.60430E-18 -18.2187 0.53309E-18 -18.2732 0.88215E+00 -0.0545
43 FeO2- 0.26086E-10 -10.5836 0.23003E-10 -10.6382 0.88179E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77910E-02 -2.1084 0.77823E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10342E-10 -10.9854 0.91231E-11 -11.0399 0.88215E+00 -0.0545
49 MgOH+ 0.10086E-06 -6.9963 0.88971E-07 -7.0508 0.88215E+00 -0.0545
50 NaCl,aq 0.12648E-07 -7.8980 0.12648E-07 -7.8980 0.10000E+01 0.0000
51 NaOH,aq 0.16364E-05 -5.7861 0.16364E-05 -5.7861 0.10000E+01 0.0000
53 OH- 0.73777E-02 -2.1321 0.65046E-02 -2.1868 0.88166E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4246E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1769669E-11 -.9628702E-02 -.9702128E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999643E+06 0.0000
3 Cl- 0.2103896E-03 0.2106401E-03 0.7465494E+01 8.0732
4 SO4-- 0.2706838E-30 -.1954551E-02 -.1876988E+03 -7.1496
5 HCO3- 0.8018626E-25 0.6789308E-05 0.4141354E+00 -13.3456
6 HS- 0.1472765E-04 0.1969279E-02 0.6510769E+02 6.9183
7 H4SiO4 0.1036664E-08 0.1144098E-06 0.1099312E-01 -8.9844
8 Ca++ 0.3462584E-02 0.3698034E-02 0.1481636E+03 20.9560
9 Mg++ 0.1050243E-06 0.2058919E-06 0.5004082E-02 16.4373
10 Fe++ 0.1863944E-10 0.2206853E-04 0.1232077E+01 12.6866
11 Na+ 0.4640395E-03 0.4656912E-03 0.1070281E+02 8.4166
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1946285E+01 -.9519861E-02 -.1933312E+01 -.3453665E-02
2 H2O 0.5534870E+02 0.5489608E+02 0.4387403E+00 0.1387909E-01
3 Cl- 0.2082590E-03 0.2082590E-03 0.2010494E-24 0.0000000E+00
4 SO4-- 0.1651493E-02 -.1932457E-02 0.7043973E-02 -.3460022E-02
5 HCO3- 0.1307000E-04 0.6712563E-05 0.0000000E+00 0.6357437E-05
6 HS- -.1022112E-02 0.1947019E-02 -.6429153E-02 0.3460022E-02
7 H4SiO4 0.5662793E+00 0.1131166E-06 0.5662792E+00 0.0000000E+00
8 Ca++ 0.8306090E-02 0.3656232E-02 0.4649858E-02 0.0000000E+00
9 Mg++ 0.8822431E+00 0.2035645E-06 0.8822429E+00 0.0000000E+00
10 Fe++ 0.8361436E-01 0.2181907E-04 0.8359255E-01 0.0000000E+00
11 Na+ 0.4604271E-03 0.4604271E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.989005E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 77.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5807E-04 -4.236 0.1046E-02 -2.981 3.600 0.9888E-01
CO2,gas 0.8435E-32 -32.074 0.3712E-30 -30.430 0.1278E-26 0.2553E-28
CH4,gas 0.6357E-05 -5.197 0.1020E-03 -3.992 0.3510 0.1944E-01
H2,gas 0.1381E-01 -1.860 0.2791E-01 -1.554 96.05 34.47
H2S,gas 0.2428E-11 -11.615 0.8274E-10 -10.082 0.2848E-06 0.5609E-08
S2,gas 0.1436E-47 -47.843 0.9210E-46 -46.036 0.3170E-42 0.3561E-44
CO,gas 0.3117E-34 -34.506 0.8731E-33 -33.059 0.3005E-29 0.7727E-31
SO3,gas 0.7903E-81 -81.102 0.6328E-79 -79.199 0.2178E-75 0.1959E-77
SO2,gas 0.1104E-50 -50.957 0.7075E-49 -49.150 0.2435E-45 0.2738E-47
HCl,gas 0.2010E-24 -24.697 0.7330E-23 -23.135 0.2523E-19 0.4984E-21
andradite 0.1550E-02 -2.810 0.7877 -0.104 0.9039 0.2046
brucite 0.3980E-01 -1.400 2.321 0.366 2.664 0.9803
lizardite 0.2808 -0.552 77.82 1.891 89.30 29.89
magnetite 0.2663E-01 -1.575 6.164 0.790 7.073 1.185
troilite-low 0.6148E-03 -3.211 0.5405E-01 -1.267 0.6202E-01 0.1118E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4184E-02 0.4184E-01 0.7407 -1.509
CO2,gas 0.6077E-30 0.6077E-29 1.1862 -29.142
CH4,gas 0.4581E-03 0.4581E-02 1.2389 -2.246
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2246E-32 0.2246E-31 1.0000 -31.649
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1449E-22 0.1449E-21 1.0000 -21.839
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002700 %
Solid products produced: Mass = 87.143065 g Volume = 32.276266 cm3
Porosity: -0.8646% V(tot) - V(min): -.27667E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 77.4990000 g log = 1.8893
Original solution: 999.9993000 g
Original solution / Rock added: 12.90 (Water/Rock Ratio), log = 1.1107
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.10300E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 77.4990000 g
New total amount of reactant added: 78.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4209E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 78.4990000
Water: Moles liquid = 0.5487E+02 kg liquid = 0.9886E+00
Moles total = 0.5535E+02 kg total = 0.9971E+00 Activity = 0.9999
Stoichiometric ionic strength = .4856945E-02 Osmotic coef. = 0.9508
True ionic strength = .1108878E-01
Chg. balance for total moles = -.4209E-13 Max. difference allowed = 0.2092E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17694E-11 -11.7522 0.15673E-11 -11.8048 0.88579E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21134E-03 -3.6750 0.18635E-03 -3.7297 0.88179E+00 -0.0546
4 SO4-- 0.27076E-30 -30.5674 0.17418E-30 -30.7590 0.64331E+00 -0.1916
5 HCO3- 0.79422E-25 -25.1001 0.70060E-25 -25.1545 0.88212E+00 -0.0545
6 HS- 0.14730E-04 -4.8318 0.12989E-04 -4.8864 0.88182E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34616E-02 -2.4607 0.22199E-02 -2.6537 0.64129E+00 -0.1929
9 Mg++ 0.10500E-06 -6.9788 0.67234E-07 -7.1724 0.64035E+00 -0.1936
10 Fe++ 0.18634E-10 -10.7297 0.11936E-10 -10.9231 0.64056E+00 -0.1934
11 Na+ 0.46801E-03 -3.3297 0.41260E-03 -3.3845 0.88159E+00 -0.0547
12 HSiO3- 0.10830E-06 -6.9654 0.95493E-07 -7.0200 0.88179E+00 -0.0546
13 Ca(HSiO3)+ 0.24538E-08 -8.6102 0.21646E-08 -8.6646 0.88215E+00 -0.0545
14 Mg(HSiO3)+ 0.13216E-12 -12.8789 0.11658E-12 -12.9334 0.88215E+00 -0.0545
15 NaHSiO3,aq 0.26629E-08 -8.5746 0.26629E-08 -8.5746 0.10000E+01 0.0000
16 CH4,aq 0.67237E-05 -5.1724 0.67161E-05 -5.1729 0.99887E+00 -0.0005
26 CaCl+ 0.23876E-06 -6.6220 0.21062E-06 -6.6765 0.88215E+00 -0.0545
27 CaCl2,aq 0.17406E-10 -10.7593 0.17406E-10 -10.7593 0.10000E+01 0.0000
28 CaOH+ 0.23518E-03 -3.6286 0.20746E-03 -3.6831 0.88215E+00 -0.0545
30 HCl,aq 0.57286E-16 -16.2420 0.57286E-16 -16.2420 0.10000E+01 0.0000
35 FeCl+ 0.17398E-14 -14.7595 0.15347E-14 -14.8140 0.88215E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.42001E-08 -8.3767 0.37051E-08 -8.4312 0.88215E+00 -0.0545
40 HFeO2- 0.22048E-04 -4.6566 0.19442E-04 -4.7113 0.88179E+00 -0.0546
41 FeO+ 0.60422E-18 -18.2188 0.53301E-18 -18.2733 0.88215E+00 -0.0545
43 FeO2- 0.26090E-10 -10.5835 0.23006E-10 -10.6382 0.88179E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77911E-02 -2.1084 0.77823E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10385E-10 -10.9836 0.91615E-11 -11.0380 0.88215E+00 -0.0545
49 MgOH+ 0.10084E-06 -6.9964 0.88958E-07 -7.0508 0.88215E+00 -0.0545
50 NaCl,aq 0.12814E-07 -7.8923 0.12814E-07 -7.8923 0.10000E+01 0.0000
51 NaOH,aq 0.16507E-05 -5.7823 0.16507E-05 -5.7823 0.10000E+01 0.0000
53 OH- 0.73788E-02 -2.1320 0.65056E-02 -2.1867 0.88166E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4248E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1769420E-11 -.9629811E-02 -.9703244E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999642E+06 0.0000
3 Cl- 0.2113369E-03 0.2115885E-03 0.7499106E+01 8.0752
4 SO4-- 0.2707623E-30 -.1954494E-02 -.1876933E+03 -7.1493
5 HCO3- 0.7942173E-25 0.6723687E-05 0.4101326E+00 -13.3497
6 HS- 0.1472984E-04 0.1969225E-02 0.6510588E+02 6.9184
7 H4SiO4 0.1036664E-08 0.1144487E-06 0.1099686E-01 -8.9844
8 Ca++ 0.3461643E-02 0.3697061E-02 0.1481246E+03 20.9560
9 Mg++ 0.1049957E-06 0.2058492E-06 0.5003044E-02 16.4373
10 Fe++ 0.1863440E-10 0.2207187E-04 0.1232263E+01 12.6866
11 Na+ 0.4680140E-03 0.4696802E-03 0.1079449E+02 8.4204
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1971399E+01 -.9519557E-02 -.1958354E+01 -.3525232E-02
2 H2O 0.5534665E+02 0.5488801E+02 0.4444747E+00 0.1416663E-01
3 Cl- 0.2091659E-03 0.2091659E-03 0.2061076E-24 0.0000000E+00
4 SO4-- 0.1672474E-02 -.1932117E-02 0.7136246E-02 -.3531655E-02
5 HCO3- 0.1307000E-04 0.6646706E-05 0.0000000E+00 0.6423294E-05
6 HS- -.1035301E-02 0.1946678E-02 -.6513634E-02 0.3531655E-02
7 H4SiO4 0.5735862E+00 0.1131384E-06 0.5735861E+00 0.0000000E+00
8 Ca++ 0.8413080E-02 0.3654733E-02 0.4758347E-02 0.0000000E+00
9 Mg++ 0.8936270E+00 0.2034924E-06 0.8936268E+00 0.0000000E+00
10 Fe++ 0.8469327E-01 0.2181916E-04 0.8467145E-01 0.0000000E+00
11 Na+ 0.4643027E-03 0.4643027E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.988859E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 78.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.5927E-04 -4.227 0.1068E-02 -2.972 3.600 0.1009
CO2,gas 0.8522E-32 -32.069 0.3751E-30 -30.426 0.1265E-26 0.2581E-28
CH4,gas 0.6423E-05 -5.192 0.1030E-03 -3.987 0.3474 0.1965E-01
H2,gas 0.1410E-01 -1.851 0.2848E-01 -1.545 96.05 35.18
H2S,gas 0.2478E-11 -11.606 0.8445E-10 -10.073 0.2848E-06 0.5725E-08
S2,gas 0.1466E-47 -47.834 0.9401E-46 -46.027 0.3170E-42 0.3634E-44
CO,gas 0.3151E-34 -34.502 0.8826E-33 -33.054 0.2976E-29 0.7811E-31
SO3,gas 0.8067E-81 -81.093 0.6459E-79 -79.190 0.2178E-75 0.2000E-77
SO2,gas 0.1127E-50 -50.948 0.7222E-49 -49.141 0.2435E-45 0.2795E-47
HCl,gas 0.2061E-24 -24.686 0.7515E-23 -23.124 0.2534E-19 0.5109E-21
andradite 0.1586E-02 -2.800 0.8060 -0.094 0.9131 0.2094
brucite 0.4039E-01 -1.394 2.356 0.372 2.669 0.9948
lizardite 0.2844 -0.546 78.81 1.897 89.29 30.28
magnetite 0.2696E-01 -1.569 6.241 0.795 7.070 1.200
troilite-low 0.6226E-03 -3.206 0.5473E-01 -1.262 0.6200E-01 0.1132E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4184E-02 0.4184E-01 0.7407 -1.509
CO2,gas 0.6016E-30 0.6016E-29 1.1868 -29.146
CH4,gas 0.4534E-03 0.4534E-02 1.2395 -2.250
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2224E-32 0.2224E-31 1.0000 -31.653
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099
HCl,gas 0.1455E-22 0.1455E-21 1.0000 -21.837
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002753 %
Solid products produced: Mass = 88.270770 g Volume = 32.693609 cm3
Porosity: -0.9074% V(tot) - V(min): -.29401E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 78.4990000 g log = 1.8949
Original solution: 999.9993000 g
Original solution / Rock added: 12.74 (Water/Rock Ratio), log = 1.1051
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.29081E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 78.4990000 g
New total amount of reactant added: 79.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4207E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 79.4990000
Water: Moles liquid = 0.5486E+02 kg liquid = 0.9884E+00
Moles total = 0.5534E+02 kg total = 0.9971E+00 Activity = 0.9999
Stoichiometric ionic strength = .4857528E-02 Osmotic coef. = 0.9508
True ionic strength = .1108990E-01
Chg. balance for total moles = -.4207E-13 Max. difference allowed = 0.2101E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17692E-11 -11.7522 0.15671E-11 -11.8049 0.88579E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21228E-03 -3.6731 0.18719E-03 -3.7277 0.88178E+00 -0.0546
4 SO4-- 0.27084E-30 -30.5673 0.17423E-30 -30.7589 0.64330E+00 -0.1916
5 HCO3- 0.78672E-25 -25.1042 0.69398E-25 -25.1587 0.88212E+00 -0.0545
6 HS- 0.14732E-04 -4.8317 0.12991E-04 -4.8864 0.88181E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34607E-02 -2.4608 0.22193E-02 -2.6538 0.64128E+00 -0.1930
9 Mg++ 0.10497E-06 -6.9789 0.67215E-07 -7.1725 0.64034E+00 -0.1936
10 Fe++ 0.18629E-10 -10.7298 0.11933E-10 -10.9232 0.64055E+00 -0.1934
11 Na+ 0.47199E-03 -3.3261 0.41610E-03 -3.3808 0.88159E+00 -0.0547
12 HSiO3- 0.10831E-06 -6.9653 0.95507E-07 -7.0200 0.88178E+00 -0.0546
13 Ca(HSiO3)+ 0.24535E-08 -8.6102 0.21643E-08 -8.6647 0.88214E+00 -0.0545
14 Mg(HSiO3)+ 0.13214E-12 -12.8790 0.11657E-12 -12.9334 0.88214E+00 -0.0545
15 NaHSiO3,aq 0.26859E-08 -8.5709 0.26859E-08 -8.5709 0.10000E+01 0.0000
16 CH4,aq 0.66594E-05 -5.1766 0.66519E-05 -5.1771 0.99887E+00 -0.0005
26 CaCl+ 0.23976E-06 -6.6202 0.21150E-06 -6.6747 0.88214E+00 -0.0545
27 CaCl2,aq 0.17557E-10 -10.7556 0.17557E-10 -10.7556 0.10000E+01 0.0000
28 CaOH+ 0.23514E-03 -3.6287 0.20743E-03 -3.6831 0.88214E+00 -0.0545
30 HCl,aq 0.57534E-16 -16.2401 0.57534E-16 -16.2401 0.10000E+01 0.0000
35 FeCl+ 0.17471E-14 -14.7577 0.15412E-14 -14.8122 0.88214E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41995E-08 -8.3768 0.37046E-08 -8.4313 0.88214E+00 -0.0545
40 HFeO2- 0.22052E-04 -4.6566 0.19445E-04 -4.7112 0.88178E+00 -0.0546
41 FeO+ 0.60413E-18 -18.2189 0.53293E-18 -18.2733 0.88214E+00 -0.0545
43 FeO2- 0.26094E-10 -10.5835 0.23009E-10 -10.6381 0.88178E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77911E-02 -2.1084 0.77823E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10429E-10 -10.9818 0.91998E-11 -11.0362 0.88214E+00 -0.0545
49 MgOH+ 0.10083E-06 -6.9964 0.88945E-07 -7.0509 0.88214E+00 -0.0545
50 NaCl,aq 0.12981E-07 -7.8867 0.12981E-07 -7.8867 0.10000E+01 0.0000
51 NaOH,aq 0.16650E-05 -5.7786 0.16650E-05 -5.7786 0.10000E+01 0.0000
53 OH- 0.73799E-02 -2.1319 0.65065E-02 -2.1867 0.88165E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4296E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1769170E-11 -.9630920E-02 -.9704360E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999641E+06 0.0000
3 Cl- 0.2122844E-03 0.2125371E-03 0.7532728E+01 8.0772
4 SO4-- 0.2708409E-30 -.1954439E-02 -.1876879E+03 -7.1491
5 HCO3- 0.7867228E-25 0.6659357E-05 0.4062085E+00 -13.3538
6 HS- 0.1473203E-04 0.1969171E-02 0.6510410E+02 6.9185
7 H4SiO4 0.1036664E-08 0.1144877E-06 0.1100059E-01 -8.9844
8 Ca++ 0.3460703E-02 0.3696089E-02 0.1480856E+03 20.9560
9 Mg++ 0.1049671E-06 0.2058064E-06 0.5002005E-02 16.4373
10 Fe++ 0.1862936E-10 0.2207521E-04 0.1232450E+01 12.6866
11 Na+ 0.4719897E-03 0.4736704E-03 0.1088619E+02 8.4241
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1996513E+01 -.9519253E-02 -.1983397E+01 -.3596799E-02
2 H2O 0.5534460E+02 0.5487993E+02 0.4502091E+00 0.1445417E-01
3 Cl- 0.2100729E-03 0.2100729E-03 0.2112021E-24 0.0000000E+00
4 SO4-- 0.1693455E-02 -.1931778E-02 0.7228520E-02 -.3603287E-02
5 HCO3- 0.1307000E-04 0.6582144E-05 0.0000000E+00 0.6487856E-05
6 HS- -.1048489E-02 0.1946339E-02 -.6598116E-02 0.3603287E-02
7 H4SiO4 0.5808932E+00 0.1131602E-06 0.5808930E+00 0.0000000E+00
8 Ca++ 0.8520070E-02 0.3653234E-02 0.4866836E-02 0.0000000E+00
9 Mg++ 0.9050109E+00 0.2034202E-06 0.9050107E+00 0.0000000E+00
10 Fe++ 0.8577218E-01 0.2181926E-04 0.8575036E-01 0.0000000E+00
11 Na+ 0.4681783E-03 0.4681783E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1943E-15 Mass of aqueous solution: 0.988714E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 79.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6048E-04 -4.218 0.1089E-02 -2.963 3.600 0.1030
CO2,gas 0.8607E-32 -32.065 0.3788E-30 -30.422 0.1252E-26 0.2608E-28
CH4,gas 0.6488E-05 -5.188 0.1041E-03 -3.983 0.3440 0.1986E-01
H2,gas 0.1439E-01 -1.842 0.2906E-01 -1.537 96.06 35.90
H2S,gas 0.2528E-11 -11.597 0.8617E-10 -10.065 0.2848E-06 0.5842E-08
S2,gas 0.1496E-47 -47.825 0.9591E-46 -46.018 0.3170E-42 0.3708E-44
CO,gas 0.3184E-34 -34.497 0.8919E-33 -33.050 0.2948E-29 0.7893E-31
SO3,gas 0.8230E-81 -81.085 0.6589E-79 -79.181 0.2178E-75 0.2040E-77
SO2,gas 0.1150E-50 -50.939 0.7368E-49 -49.133 0.2435E-45 0.2851E-47
HCl,gas 0.2112E-24 -24.675 0.7700E-23 -23.113 0.2545E-19 0.5236E-21
andradite 0.1622E-02 -2.790 0.8244 -0.084 0.9222 0.2142
brucite 0.4097E-01 -1.388 2.390 0.378 2.673 1.009
lizardite 0.2880 -0.541 79.81 1.902 89.28 30.66
magnetite 0.2729E-01 -1.564 6.318 0.801 7.067 1.215
troilite-low 0.6304E-03 -3.200 0.5542E-01 -1.256 0.6199E-01 0.1146E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4184E-02 0.4184E-01 0.7406 -1.509
CO2,gas 0.5955E-30 0.5955E-29 1.1874 -29.151
CH4,gas 0.4489E-03 0.4489E-02 1.2401 -2.254
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2203E-32 0.2203E-31 1.0000 -31.657
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1461E-22 0.1461E-21 1.0000 -21.835
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002806 %
Solid products produced: Mass = 89.398475 g Volume = 33.110951 cm3
Porosity: -0.9493% V(tot) - V(min): -.31135E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 79.4990000 g log = 1.9004
Original solution: 999.9993000 g
Original solution / Rock added: 12.58 (Water/Rock Ratio), log = 1.0996
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 79.4990000 g
New total amount of reactant added: 80.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4204E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 80.4990000
Water: Moles liquid = 0.5486E+02 kg liquid = 0.9883E+00
Moles total = 0.5534E+02 kg total = 0.9970E+00 Activity = 0.9999
Stoichiometric ionic strength = .4858110E-02 Osmotic coef. = 0.9508
True ionic strength = .1109103E-01
Chg. balance for total moles = -.4204E-13 Max. difference allowed = 0.2110E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17689E-11 -11.7523 0.15669E-11 -11.8050 0.88578E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21323E-03 -3.6711 0.18802E-03 -3.7258 0.88178E+00 -0.0546
4 SO4-- 0.27092E-30 -30.5672 0.17428E-30 -30.7588 0.64329E+00 -0.1916
5 HCO3- 0.77937E-25 -25.1083 0.68750E-25 -25.1627 0.88211E+00 -0.0545
6 HS- 0.14734E-04 -4.8317 0.12993E-04 -4.8863 0.88181E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34598E-02 -2.4610 0.22186E-02 -2.6539 0.64127E+00 -0.1930
9 Mg++ 0.10494E-06 -6.9791 0.67195E-07 -7.1727 0.64033E+00 -0.1936
10 Fe++ 0.18624E-10 -10.7299 0.11930E-10 -10.9234 0.64054E+00 -0.1935
11 Na+ 0.47597E-03 -3.3224 0.41960E-03 -3.3772 0.88158E+00 -0.0547
12 HSiO3- 0.10833E-06 -6.9653 0.95521E-07 -7.0199 0.88178E+00 -0.0546
13 Ca(HSiO3)+ 0.24531E-08 -8.6103 0.21640E-08 -8.6647 0.88214E+00 -0.0545
14 Mg(HSiO3)+ 0.13212E-12 -12.8790 0.11655E-12 -12.9335 0.88214E+00 -0.0545
15 NaHSiO3,aq 0.27089E-08 -8.5672 0.27089E-08 -8.5672 0.10000E+01 0.0000
16 CH4,aq 0.65963E-05 -5.1807 0.65889E-05 -5.1812 0.99887E+00 -0.0005
26 CaCl+ 0.24076E-06 -6.6184 0.21238E-06 -6.6729 0.88214E+00 -0.0545
27 CaCl2,aq 0.17709E-10 -10.7518 0.17709E-10 -10.7518 0.10000E+01 0.0000
28 CaOH+ 0.23511E-03 -3.6287 0.20740E-03 -3.6832 0.88214E+00 -0.0545
30 HCl,aq 0.57782E-16 -16.2382 0.57782E-16 -16.2382 0.10000E+01 0.0000
35 FeCl+ 0.17544E-14 -14.7559 0.15476E-14 -14.8103 0.88214E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41989E-08 -8.3769 0.37040E-08 -8.4313 0.88214E+00 -0.0545
40 HFeO2- 0.22055E-04 -4.6565 0.19448E-04 -4.7111 0.88178E+00 -0.0546
41 FeO+ 0.60405E-18 -18.2189 0.53285E-18 -18.2734 0.88214E+00 -0.0545
43 FeO2- 0.26098E-10 -10.5834 0.23013E-10 -10.6380 0.88178E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77912E-02 -2.1084 0.77824E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10472E-10 -10.9800 0.92382E-11 -11.0344 0.88214E+00 -0.0545
49 MgOH+ 0.10081E-06 -6.9965 0.88932E-07 -7.0509 0.88214E+00 -0.0545
50 NaCl,aq 0.13148E-07 -7.8811 0.13148E-07 -7.8811 0.10000E+01 0.0000
51 NaOH,aq 0.16792E-05 -5.7749 0.16792E-05 -5.7749 0.10000E+01 0.0000
53 OH- 0.73810E-02 -2.1319 0.65075E-02 -2.1866 0.88165E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4324E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1768921E-11 -.9632029E-02 -.9705477E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999640E+06 0.0000
3 Cl- 0.2132322E-03 0.2134861E-03 0.7566360E+01 8.0792
4 SO4-- 0.2709198E-30 -.1954384E-02 -.1876827E+03 -7.1488
5 HCO3- 0.7793747E-25 0.6596279E-05 0.4023608E+00 -13.3578
6 HS- 0.1473422E-04 0.1969119E-02 0.6510237E+02 6.9187
7 H4SiO4 0.1036664E-08 0.1145266E-06 0.1100434E-01 -8.9844
8 Ca++ 0.3459762E-02 0.3695116E-02 0.1480466E+03 20.9560
9 Mg++ 0.1049386E-06 0.2057637E-06 0.5000966E-02 16.4373
10 Fe++ 0.1862431E-10 0.2207856E-04 0.1232636E+01 12.6866
11 Na+ 0.4759666E-03 0.4776617E-03 0.1097792E+02 8.4278
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2021627E+01 -.9518949E-02 -.2008440E+01 -.3668366E-02
2 H2O 0.5534255E+02 0.5487186E+02 0.4559435E+00 0.1474170E-01
3 Cl- 0.2109798E-03 0.2109798E-03 0.2163327E-24 0.0000000E+00
4 SO4-- 0.1714436E-02 -.1931440E-02 0.7320793E-02 -.3674918E-02
5 HCO3- 0.1307000E-04 0.6518839E-05 0.0000000E+00 0.6551161E-05
6 HS- -.1061678E-02 0.1946001E-02 -.6682597E-02 0.3674918E-02
7 H4SiO4 0.5882001E+00 0.1131821E-06 0.5882000E+00 0.0000000E+00
8 Ca++ 0.8627060E-02 0.3651735E-02 0.4975325E-02 0.0000000E+00
9 Mg++ 0.9163949E+00 0.2033481E-06 0.9163947E+00 0.0000000E+00
10 Fe++ 0.8685109E-01 0.2181936E-04 0.8682927E-01 0.0000000E+00
11 Na+ 0.4720539E-03 0.4720539E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1943E-15 Mass of aqueous solution: 0.988569E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 80.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6169E-04 -4.210 0.1111E-02 -2.954 3.601 0.1050
CO2,gas 0.8691E-32 -32.061 0.3825E-30 -30.417 0.1240E-26 0.2634E-28
CH4,gas 0.6551E-05 -5.184 0.1051E-03 -3.978 0.3405 0.2006E-01
H2,gas 0.1467E-01 -1.833 0.2964E-01 -1.528 96.06 36.61
H2S,gas 0.2579E-11 -11.589 0.8788E-10 -10.056 0.2848E-06 0.5958E-08
S2,gas 0.1526E-47 -47.817 0.9782E-46 -46.010 0.3170E-42 0.3782E-44
CO,gas 0.3217E-34 -34.493 0.9010E-33 -33.045 0.2920E-29 0.7974E-31
SO3,gas 0.8394E-81 -81.076 0.6720E-79 -79.173 0.2178E-75 0.2081E-77
SO2,gas 0.1173E-50 -50.931 0.7515E-49 -49.124 0.2435E-45 0.2908E-47
HCl,gas 0.2163E-24 -24.665 0.7887E-23 -23.103 0.2556E-19 0.5363E-21
andradite 0.1658E-02 -2.780 0.8428 -0.074 0.9310 0.2190
brucite 0.4156E-01 -1.381 2.424 0.385 2.678 1.024
lizardite 0.2916 -0.535 80.81 1.907 89.26 31.04
magnetite 0.2762E-01 -1.559 6.395 0.806 7.064 1.230
troilite-low 0.6382E-03 -3.195 0.5610E-01 -1.251 0.6197E-01 0.1160E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4185E-02 0.4185E-01 0.7406 -1.509
CO2,gas 0.5896E-30 0.5896E-29 1.1879 -29.155
CH4,gas 0.4444E-03 0.4444E-02 1.2407 -2.259
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2182E-32 0.2182E-31 1.0000 -31.661
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1467E-22 0.1467E-21 1.0000 -21.833
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002859 %
Solid products produced: Mass = 90.526181 g Volume = 33.528293 cm3
Porosity: -0.9900% V(tot) - V(min): -.32869E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 80.4990000 g log = 1.9058
Original solution: 999.9993000 g
Original solution / Rock added: 12.42 (Water/Rock Ratio), log = 1.0942
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 80.4990000 g
New total amount of reactant added: 81.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4157E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 81.4990000
Water: Moles liquid = 0.5485E+02 kg liquid = 0.9881E+00
Moles total = 0.5534E+02 kg total = 0.9970E+00 Activity = 0.9999
Stoichiometric ionic strength = .4858691E-02 Osmotic coef. = 0.9508
True ionic strength = .1109215E-01
Chg. balance for total moles = -.4157E-13 Max. difference allowed = 0.2119E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17687E-11 -11.7524 0.15666E-11 -11.8050 0.88578E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21418E-03 -3.6692 0.18886E-03 -3.7239 0.88178E+00 -0.0546
4 SO4-- 0.27100E-30 -30.5670 0.17433E-30 -30.7586 0.64328E+00 -0.1916
5 HCO3- 0.77217E-25 -25.1123 0.68114E-25 -25.1668 0.88211E+00 -0.0545
6 HS- 0.14736E-04 -4.8316 0.12995E-04 -4.8862 0.88180E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34588E-02 -2.4611 0.22180E-02 -2.6540 0.64126E+00 -0.1930
9 Mg++ 0.10491E-06 -6.9792 0.67175E-07 -7.1728 0.64032E+00 -0.1936
10 Fe++ 0.18619E-10 -10.7300 0.11926E-10 -10.9235 0.64052E+00 -0.1935
11 Na+ 0.47994E-03 -3.3188 0.42311E-03 -3.3735 0.88158E+00 -0.0547
12 HSiO3- 0.10834E-06 -6.9652 0.95535E-07 -7.0198 0.88178E+00 -0.0546
13 Ca(HSiO3)+ 0.24528E-08 -8.6103 0.21637E-08 -8.6648 0.88213E+00 -0.0545
14 Mg(HSiO3)+ 0.13210E-12 -12.8791 0.11653E-12 -12.9336 0.88213E+00 -0.0545
15 NaHSiO3,aq 0.27319E-08 -8.5635 0.27319E-08 -8.5635 0.10000E+01 0.0000
16 CH4,aq 0.65344E-05 -5.1848 0.65271E-05 -5.1853 0.99887E+00 -0.0005
26 CaCl+ 0.24176E-06 -6.6166 0.21326E-06 -6.6711 0.88213E+00 -0.0545
27 CaCl2,aq 0.17861E-10 -10.7481 0.17861E-10 -10.7481 0.10000E+01 0.0000
28 CaOH+ 0.23508E-03 -3.6288 0.20737E-03 -3.6833 0.88213E+00 -0.0545
30 HCl,aq 0.58030E-16 -16.2363 0.58030E-16 -16.2363 0.10000E+01 0.0000
35 FeCl+ 0.17617E-14 -14.7541 0.15540E-14 -14.8085 0.88213E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41983E-08 -8.3769 0.37035E-08 -8.4314 0.88213E+00 -0.0545
40 HFeO2- 0.22058E-04 -4.6564 0.19451E-04 -4.7111 0.88178E+00 -0.0546
41 FeO+ 0.60396E-18 -18.2190 0.53278E-18 -18.2735 0.88213E+00 -0.0545
43 FeO2- 0.26102E-10 -10.5833 0.23016E-10 -10.6380 0.88178E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77912E-02 -2.1084 0.77824E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10516E-10 -10.9781 0.92765E-11 -11.0326 0.88213E+00 -0.0545
49 MgOH+ 0.10080E-06 -6.9965 0.88919E-07 -7.0510 0.88213E+00 -0.0545
50 NaCl,aq 0.13317E-07 -7.8756 0.13317E-07 -7.8756 0.10000E+01 0.0000
51 NaOH,aq 0.16935E-05 -5.7712 0.16935E-05 -5.7712 0.10000E+01 0.0000
53 OH- 0.73821E-02 -2.1318 0.65084E-02 -2.1865 0.88164E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4247E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1768671E-11 -.9633139E-02 -.9706595E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999640E+06 0.0000
3 Cl- 0.2141802E-03 0.2144353E-03 0.7600002E+01 8.0812
4 SO4-- 0.2709987E-30 -.1954331E-02 -.1876775E+03 -7.1486
5 HCO3- 0.7721686E-25 0.6534418E-05 0.3985874E+00 -13.3617
6 HS- 0.1473642E-04 0.1969068E-02 0.6510067E+02 6.9188
7 H4SiO4 0.1036664E-08 0.1145656E-06 0.1100808E-01 -8.9844
8 Ca++ 0.3458821E-02 0.3694143E-02 0.1480076E+03 20.9560
9 Mg++ 0.1049100E-06 0.2057210E-06 0.4999927E-02 16.4373
10 Fe++ 0.1861926E-10 0.2208191E-04 0.1232823E+01 12.6866
11 Na+ 0.4799447E-03 0.4816542E-03 0.1106968E+02 8.4315
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2046741E+01 -.9518646E-02 -.2033482E+01 -.3739934E-02
2 H2O 0.5534050E+02 0.5486379E+02 0.4616779E+00 0.1502924E-01
3 Cl- 0.2118867E-03 0.2118867E-03 0.2214996E-24 0.0000000E+00
4 SO4-- 0.1735416E-02 -.1931103E-02 0.7413066E-02 -.3746547E-02
5 HCO3- 0.1307000E-04 0.6456753E-05 0.0000000E+00 0.6613247E-05
6 HS- -.1074867E-02 0.1945664E-02 -.6767078E-02 0.3746547E-02
7 H4SiO4 0.5955070E+00 0.1132039E-06 0.5955069E+00 0.0000000E+00
8 Ca++ 0.8734050E-02 0.3650236E-02 0.5083814E-02 0.0000000E+00
9 Mg++ 0.9277788E+00 0.2032759E-06 0.9277786E+00 0.0000000E+00
10 Fe++ 0.8793000E-01 0.2181946E-04 0.8790818E-01 0.0000000E+00
11 Na+ 0.4759296E-03 0.4759296E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.5829E-15 Mass of aqueous solution: 0.988423E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 81.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6289E-04 -4.201 0.1133E-02 -2.946 3.601 0.1071
CO2,gas 0.8773E-32 -32.057 0.3861E-30 -30.413 0.1227E-26 0.2661E-28
CH4,gas 0.6613E-05 -5.180 0.1061E-03 -3.974 0.3372 0.2026E-01
H2,gas 0.1496E-01 -1.825 0.3022E-01 -1.520 96.06 37.33
H2S,gas 0.2629E-11 -11.580 0.8959E-10 -10.048 0.2848E-06 0.6074E-08
S2,gas 0.1555E-47 -47.808 0.9973E-46 -46.001 0.3170E-42 0.3855E-44
CO,gas 0.3249E-34 -34.488 0.9100E-33 -33.041 0.2893E-29 0.8053E-31
SO3,gas 0.8557E-81 -81.068 0.6851E-79 -79.164 0.2178E-75 0.2121E-77
SO2,gas 0.1196E-50 -50.922 0.7661E-49 -49.116 0.2435E-45 0.2965E-47
HCl,gas 0.2215E-24 -24.655 0.8076E-23 -23.093 0.2567E-19 0.5491E-21
andradite 0.1695E-02 -2.771 0.8612 -0.065 0.9396 0.2237
brucite 0.4214E-01 -1.375 2.458 0.391 2.682 1.038
lizardite 0.2952 -0.530 81.81 1.913 89.25 31.43
magnetite 0.2796E-01 -1.553 6.472 0.811 7.062 1.245
troilite-low 0.6460E-03 -3.190 0.5679E-01 -1.246 0.6196E-01 0.1174E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4185E-02 0.4185E-01 0.7406 -1.509
CO2,gas 0.5838E-30 0.5838E-29 1.1885 -29.159
CH4,gas 0.4400E-03 0.4400E-02 1.2412 -2.263
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2162E-32 0.2162E-31 1.0000 -31.665
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1474E-22 0.1474E-21 1.0000 -21.832
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002912 %
Solid products produced: Mass = 91.653886 g Volume = 33.945635 cm3
Porosity: -1.0299% V(tot) - V(min): -.34603E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 81.4990000 g log = 1.9112
Original solution: 999.9993000 g
Original solution / Rock added: 12.27 (Water/Rock Ratio), log = 1.0888
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.60586E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 81.4990000 g
New total amount of reactant added: 82.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4198E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 82.4990000
Water: Moles liquid = 0.5484E+02 kg liquid = 0.9880E+00
Moles total = 0.5534E+02 kg total = 0.9969E+00 Activity = 0.9999
Stoichiometric ionic strength = .4859272E-02 Osmotic coef. = 0.9508
True ionic strength = .1109327E-01
Chg. balance for total moles = -.4198E-13 Max. difference allowed = 0.2128E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17684E-11 -11.7524 0.15664E-11 -11.8051 0.88577E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21513E-03 -3.6673 0.18969E-03 -3.7219 0.88177E+00 -0.0546
4 SO4-- 0.27108E-30 -30.5669 0.17437E-30 -30.7585 0.64326E+00 -0.1916
5 HCO3- 0.76510E-25 -25.1163 0.67490E-25 -25.1708 0.88210E+00 -0.0545
6 HS- 0.14739E-04 -4.8315 0.12996E-04 -4.8862 0.88180E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34579E-02 -2.4612 0.22173E-02 -2.6542 0.64125E+00 -0.1930
9 Mg++ 0.10488E-06 -6.9793 0.67156E-07 -7.1729 0.64030E+00 -0.1936
10 Fe++ 0.18614E-10 -10.7302 0.11923E-10 -10.9236 0.64051E+00 -0.1935
11 Na+ 0.48392E-03 -3.3152 0.42662E-03 -3.3700 0.88158E+00 -0.0547
12 HSiO3- 0.10836E-06 -6.9651 0.95549E-07 -7.0198 0.88177E+00 -0.0546
13 Ca(HSiO3)+ 0.24525E-08 -8.6104 0.21634E-08 -8.6649 0.88213E+00 -0.0545
14 Mg(HSiO3)+ 0.13208E-12 -12.8791 0.11652E-12 -12.9336 0.88213E+00 -0.0545
15 NaHSiO3,aq 0.27550E-08 -8.5599 0.27550E-08 -8.5599 0.10000E+01 0.0000
16 CH4,aq 0.64737E-05 -5.1888 0.64664E-05 -5.1893 0.99887E+00 -0.0005
26 CaCl+ 0.24276E-06 -6.6148 0.21414E-06 -6.6693 0.88213E+00 -0.0545
27 CaCl2,aq 0.18014E-10 -10.7444 0.18014E-10 -10.7444 0.10000E+01 0.0000
28 CaOH+ 0.23504E-03 -3.6288 0.20734E-03 -3.6833 0.88213E+00 -0.0545
30 HCl,aq 0.58278E-16 -16.2345 0.58278E-16 -16.2345 0.10000E+01 0.0000
35 FeCl+ 0.17689E-14 -14.7523 0.15604E-14 -14.8068 0.88213E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41977E-08 -8.3770 0.37030E-08 -8.4315 0.88213E+00 -0.0545
40 HFeO2- 0.22062E-04 -4.6564 0.19453E-04 -4.7110 0.88177E+00 -0.0546
41 FeO+ 0.60388E-18 -18.2191 0.53270E-18 -18.2735 0.88213E+00 -0.0545
43 FeO2- 0.26106E-10 -10.5833 0.23019E-10 -10.6379 0.88177E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77912E-02 -2.1084 0.77824E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10559E-10 -10.9764 0.93148E-11 -11.0308 0.88213E+00 -0.0545
49 MgOH+ 0.10079E-06 -6.9966 0.88906E-07 -7.0511 0.88213E+00 -0.0545
50 NaCl,aq 0.13487E-07 -7.8701 0.13487E-07 -7.8701 0.10000E+01 0.0000
51 NaOH,aq 0.17078E-05 -5.7676 0.17078E-05 -5.7676 0.10000E+01 0.0000
53 OH- 0.73833E-02 -2.1318 0.65094E-02 -2.1865 0.88164E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4210E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1768421E-11 -.9634250E-02 -.9707712E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999639E+06 0.0000
3 Cl- 0.2151286E-03 0.2153849E-03 0.7633654E+01 8.0831
4 SO4-- 0.2710778E-30 -.1954279E-02 -.1876725E+03 -7.1483
5 HCO3- 0.7651004E-25 0.6473737E-05 0.3948859E+00 -13.3657
6 HS- 0.1473862E-04 0.1969017E-02 0.6509900E+02 6.9189
7 H4SiO4 0.1036664E-08 0.1146046E-06 0.1101183E-01 -8.9844
8 Ca++ 0.3457879E-02 0.3693169E-02 0.1479686E+03 20.9560
9 Mg++ 0.1048814E-06 0.2056783E-06 0.4998888E-02 16.4373
10 Fe++ 0.1861421E-10 0.2208526E-04 0.1233010E+01 12.6866
11 Na+ 0.4839239E-03 0.4856479E-03 0.1116146E+02 8.4351
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2071855E+01 -.9518342E-02 -.2058525E+01 -.3811501E-02
2 H2O 0.5533845E+02 0.5485572E+02 0.4674123E+00 0.1531678E-01
3 Cl- 0.2127936E-03 0.2127936E-03 0.2267027E-24 0.0000000E+00
4 SO4-- 0.1756397E-02 -.1930767E-02 0.7505340E-02 -.3818176E-02
5 HCO3- 0.1307000E-04 0.6395852E-05 0.0000000E+00 0.6674148E-05
6 HS- -.1088056E-02 0.1945328E-02 -.6851560E-02 0.3818176E-02
7 H4SiO4 0.6028139E+00 0.1132258E-06 0.6028138E+00 0.0000000E+00
8 Ca++ 0.8841040E-02 0.3648738E-02 0.5192303E-02 0.0000000E+00
9 Mg++ 0.9391627E+00 0.2032038E-06 0.9391625E+00 0.0000000E+00
10 Fe++ 0.8900891E-01 0.2181955E-04 0.8898709E-01 0.0000000E+00
11 Na+ 0.4798052E-03 0.4798052E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.988278E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 82.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6410E-04 -4.193 0.1154E-02 -2.938 3.601 0.1091
CO2,gas 0.8854E-32 -32.053 0.3897E-30 -30.409 0.1215E-26 0.2686E-28
CH4,gas 0.6674E-05 -5.176 0.1071E-03 -3.970 0.3339 0.2045E-01
H2,gas 0.1525E-01 -1.817 0.3080E-01 -1.511 96.07 38.04
H2S,gas 0.2679E-11 -11.572 0.9131E-10 -10.039 0.2848E-06 0.6190E-08
S2,gas 0.1585E-47 -47.800 0.1016E-45 -45.993 0.3170E-42 0.3929E-44
CO,gas 0.3280E-34 -34.484 0.9187E-33 -33.037 0.2866E-29 0.8131E-31
SO3,gas 0.8721E-81 -81.059 0.6982E-79 -79.156 0.2178E-75 0.2162E-77
SO2,gas 0.1219E-50 -50.914 0.7807E-49 -49.107 0.2435E-45 0.3021E-47
HCl,gas 0.2267E-24 -24.645 0.8266E-23 -23.083 0.2578E-19 0.5620E-21
andradite 0.1731E-02 -2.762 0.8795 -0.056 0.9480 0.2285
brucite 0.4273E-01 -1.369 2.492 0.397 2.686 1.053
lizardite 0.2988 -0.525 82.80 1.918 89.24 31.81
magnetite 0.2829E-01 -1.548 6.549 0.816 7.059 1.259
troilite-low 0.6538E-03 -3.185 0.5747E-01 -1.241 0.6194E-01 0.1189E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4185E-02 0.4185E-01 0.7405 -1.509
CO2,gas 0.5781E-30 0.5781E-29 1.1891 -29.163
CH4,gas 0.4357E-03 0.4357E-02 1.2418 -2.267
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2141E-32 0.2141E-31 1.0000 -31.669
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1480E-22 0.1480E-21 1.0000 -21.830
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.002965 %
Solid products produced: Mass = 92.781591 g Volume = 34.362977 cm3
Porosity: -1.0688% V(tot) - V(min): -.36338E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 82.4990000 g log = 1.9164
Original solution: 999.9993000 g
Original solution / Rock added: 12.12 (Water/Rock Ratio), log = 1.0836
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 82.4990000 g
New total amount of reactant added: 83.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4240E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 83.4990000
Water: Moles liquid = 0.5483E+02 kg liquid = 0.9878E+00
Moles total = 0.5534E+02 kg total = 0.9969E+00 Activity = 0.9999
Stoichiometric ionic strength = .4859853E-02 Osmotic coef. = 0.9507
True ionic strength = .1109440E-01
Chg. balance for total moles = -.4240E-13 Max. difference allowed = 0.2137E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17682E-11 -11.7525 0.15662E-11 -11.8052 0.88577E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21608E-03 -3.6654 0.19053E-03 -3.7200 0.88177E+00 -0.0546
4 SO4-- 0.27116E-30 -30.5668 0.17442E-30 -30.7584 0.64325E+00 -0.1916
5 HCO3- 0.75817E-25 -25.1202 0.66878E-25 -25.1747 0.88210E+00 -0.0545
6 HS- 0.14741E-04 -4.8315 0.12998E-04 -4.8861 0.88179E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34569E-02 -2.4613 0.22167E-02 -2.6543 0.64123E+00 -0.1930
9 Mg++ 0.10485E-06 -6.9794 0.67136E-07 -7.1730 0.64029E+00 -0.1936
10 Fe++ 0.18609E-10 -10.7303 0.11919E-10 -10.9238 0.64050E+00 -0.1935
11 Na+ 0.48790E-03 -3.3117 0.43012E-03 -3.3664 0.88157E+00 -0.0547
12 HSiO3- 0.10838E-06 -6.9651 0.95563E-07 -7.0197 0.88177E+00 -0.0546
13 Ca(HSiO3)+ 0.24521E-08 -8.6105 0.21631E-08 -8.6649 0.88212E+00 -0.0545
14 Mg(HSiO3)+ 0.13207E-12 -12.8792 0.11650E-12 -12.9337 0.88212E+00 -0.0545
15 NaHSiO3,aq 0.27780E-08 -8.5563 0.27780E-08 -8.5563 0.10000E+01 0.0000
16 CH4,aq 0.64142E-05 -5.1929 0.64070E-05 -5.1933 0.99887E+00 -0.0005
26 CaCl+ 0.24376E-06 -6.6130 0.21502E-06 -6.6675 0.88212E+00 -0.0545
27 CaCl2,aq 0.18168E-10 -10.7407 0.18168E-10 -10.7407 0.10000E+01 0.0000
28 CaOH+ 0.23501E-03 -3.6289 0.20731E-03 -3.6834 0.88212E+00 -0.0545
30 HCl,aq 0.58527E-16 -16.2326 0.58527E-16 -16.2326 0.10000E+01 0.0000
35 FeCl+ 0.17762E-14 -14.7505 0.15669E-14 -14.8050 0.88212E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41972E-08 -8.3770 0.37024E-08 -8.4315 0.88212E+00 -0.0545
40 HFeO2- 0.22065E-04 -4.6563 0.19456E-04 -4.7109 0.88177E+00 -0.0546
41 FeO+ 0.60379E-18 -18.2191 0.53262E-18 -18.2736 0.88212E+00 -0.0545
43 FeO2- 0.26110E-10 -10.5832 0.23023E-10 -10.6378 0.88177E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77913E-02 -2.1084 0.77825E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10603E-10 -10.9746 0.93531E-11 -11.0290 0.88212E+00 -0.0545
49 MgOH+ 0.10077E-06 -6.9967 0.88893E-07 -7.0511 0.88212E+00 -0.0545
50 NaCl,aq 0.13658E-07 -7.8646 0.13658E-07 -7.8646 0.10000E+01 0.0000
51 NaOH,aq 0.17221E-05 -5.7640 0.17221E-05 -5.7640 0.10000E+01 0.0000
53 OH- 0.73844E-02 -2.1317 0.65103E-02 -2.1864 0.88164E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4175E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1768171E-11 -.9635361E-02 -.9708831E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999638E+06 0.0000
3 Cl- 0.2160772E-03 0.2163347E-03 0.7667316E+01 8.0851
4 SO4-- 0.2711571E-30 -.1954227E-02 -.1876675E+03 -7.1481
5 HCO3- 0.7581660E-25 0.6414201E-05 0.3912543E+00 -13.3696
6 HS- 0.1474082E-04 0.1968968E-02 0.6509737E+02 6.9190
7 H4SiO4 0.1036664E-08 0.1146436E-06 0.1101557E-01 -8.9844
8 Ca++ 0.3456938E-02 0.3692196E-02 0.1479296E+03 20.9560
9 Mg++ 0.1048528E-06 0.2056355E-06 0.4997848E-02 16.4373
10 Fe++ 0.1860916E-10 0.2208861E-04 0.1233197E+01 12.6866
11 Na+ 0.4879043E-03 0.4896428E-03 0.1125327E+02 8.4387
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2096968E+01 -.9518038E-02 -.2083567E+01 -.3883069E-02
2 H2O 0.5533639E+02 0.5484764E+02 0.4731467E+00 0.1560432E-01
3 Cl- 0.2137005E-03 0.2137005E-03 0.2319420E-24 0.0000000E+00
4 SO4-- 0.1777378E-02 -.1930432E-02 0.7597613E-02 -.3889803E-02
5 HCO3- 0.1307000E-04 0.6336101E-05 0.0000000E+00 0.6733899E-05
6 HS- -.1101244E-02 0.1944994E-02 -.6936041E-02 0.3889803E-02
7 H4SiO4 0.6101209E+00 0.1132477E-06 0.6101207E+00 0.0000000E+00
8 Ca++ 0.8948030E-02 0.3647239E-02 0.5300791E-02 0.0000000E+00
9 Mg++ 0.9505467E+00 0.2031316E-06 0.9505464E+00 0.0000000E+00
10 Fe++ 0.9008782E-01 0.2181965E-04 0.9006600E-01 0.0000000E+00
11 Na+ 0.4836808E-03 0.4836808E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.988133E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 83.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6531E-04 -4.185 0.1176E-02 -2.930 3.601 0.1112
CO2,gas 0.8933E-32 -32.049 0.3931E-30 -30.405 0.1204E-26 0.2712E-28
CH4,gas 0.6734E-05 -5.172 0.1080E-03 -3.967 0.3307 0.2065E-01
H2,gas 0.1553E-01 -1.809 0.3138E-01 -1.503 96.07 38.76
H2S,gas 0.2730E-11 -11.564 0.9302E-10 -10.031 0.2848E-06 0.6306E-08
S2,gas 0.1615E-47 -47.792 0.1035E-45 -45.985 0.3170E-42 0.4003E-44
CO,gas 0.3311E-34 -34.480 0.9274E-33 -33.033 0.2840E-29 0.8207E-31
SO3,gas 0.8885E-81 -81.051 0.7113E-79 -79.148 0.2178E-75 0.2202E-77
SO2,gas 0.1242E-50 -50.906 0.7954E-49 -49.099 0.2435E-45 0.3078E-47
HCl,gas 0.2319E-24 -24.635 0.8457E-23 -23.073 0.2589E-19 0.5750E-21
andradite 0.1767E-02 -2.753 0.8979 -0.047 0.9562 0.2333
brucite 0.4332E-01 -1.363 2.527 0.403 2.691 1.067
lizardite 0.3024 -0.519 83.80 1.923 89.24 32.19
magnetite 0.2862E-01 -1.543 6.626 0.821 7.056 1.274
troilite-low 0.6616E-03 -3.179 0.5816E-01 -1.235 0.6193E-01 0.1203E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4185E-02 0.4185E-01 0.7405 -1.509
CO2,gas 0.5725E-30 0.5725E-29 1.1896 -29.167
CH4,gas 0.4315E-03 0.4315E-02 1.2424 -2.271
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2122E-32 0.2122E-31 1.0000 -31.673
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1486E-22 0.1486E-21 1.0000 -21.828
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003018 %
Solid products produced: Mass = 93.909296 g Volume = 34.780319 cm3
Porosity: -1.1068% V(tot) - V(min): -.38072E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 83.4990000 g log = 1.9217
Original solution: 999.9993000 g
Original solution / Rock added: 11.98 (Water/Rock Ratio), log = 1.0783
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.96938E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 83.4990000 g
New total amount of reactant added: 84.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4237E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 84.4990000
Water: Moles liquid = 0.5482E+02 kg liquid = 0.9877E+00
Moles total = 0.5533E+02 kg total = 0.9969E+00 Activity = 0.9999
Stoichiometric ionic strength = .4860433E-02 Osmotic coef. = 0.9507
True ionic strength = .1109552E-01
Chg. balance for total moles = -.4237E-13 Max. difference allowed = 0.2146E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17679E-11 -11.7525 0.15660E-11 -11.8052 0.88577E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21703E-03 -3.6635 0.19137E-03 -3.7181 0.88176E+00 -0.0546
4 SO4-- 0.27124E-30 -30.5667 0.17447E-30 -30.7583 0.64324E+00 -0.1916
5 HCO3- 0.75136E-25 -25.1242 0.66277E-25 -25.1786 0.88210E+00 -0.0545
6 HS- 0.14743E-04 -4.8314 0.13000E-04 -4.8860 0.88179E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34560E-02 -2.4614 0.22161E-02 -2.6544 0.64122E+00 -0.1930
9 Mg++ 0.10482E-06 -6.9795 0.67117E-07 -7.1732 0.64028E+00 -0.1936
10 Fe++ 0.18604E-10 -10.7304 0.11916E-10 -10.9239 0.64049E+00 -0.1935
11 Na+ 0.49189E-03 -3.3081 0.43363E-03 -3.3629 0.88157E+00 -0.0547
12 HSiO3- 0.10839E-06 -6.9650 0.95577E-07 -7.0196 0.88176E+00 -0.0546
13 Ca(HSiO3)+ 0.24518E-08 -8.6105 0.21628E-08 -8.6650 0.88212E+00 -0.0545
14 Mg(HSiO3)+ 0.13205E-12 -12.8793 0.11648E-12 -12.9337 0.88212E+00 -0.0545
15 NaHSiO3,aq 0.28011E-08 -8.5527 0.28011E-08 -8.5527 0.10000E+01 0.0000
16 CH4,aq 0.63558E-05 -5.1968 0.63486E-05 -5.1973 0.99887E+00 -0.0005
26 CaCl+ 0.24476E-06 -6.6113 0.21591E-06 -6.6657 0.88212E+00 -0.0545
27 CaCl2,aq 0.18322E-10 -10.7370 0.18322E-10 -10.7370 0.10000E+01 0.0000
28 CaOH+ 0.23498E-03 -3.6290 0.20728E-03 -3.6834 0.88212E+00 -0.0545
30 HCl,aq 0.58775E-16 -16.2308 0.58775E-16 -16.2308 0.10000E+01 0.0000
35 FeCl+ 0.17835E-14 -14.7487 0.15733E-14 -14.8032 0.88212E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41966E-08 -8.3771 0.37019E-08 -8.4316 0.88212E+00 -0.0545
40 HFeO2- 0.22069E-04 -4.6562 0.19459E-04 -4.7109 0.88176E+00 -0.0546
41 FeO+ 0.60371E-18 -18.2192 0.53254E-18 -18.2736 0.88212E+00 -0.0545
43 FeO2- 0.26114E-10 -10.5831 0.23026E-10 -10.6378 0.88176E+00 -0.0546
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77913E-02 -2.1084 0.77825E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10646E-10 -10.9728 0.93914E-11 -11.0273 0.88212E+00 -0.0545
49 MgOH+ 0.10076E-06 -6.9967 0.88880E-07 -7.0512 0.88212E+00 -0.0545
50 NaCl,aq 0.13829E-07 -7.8592 0.13829E-07 -7.8592 0.10000E+01 0.0000
51 NaOH,aq 0.17364E-05 -5.7604 0.17364E-05 -5.7604 0.10000E+01 0.0000
53 OH- 0.73855E-02 -2.1316 0.65113E-02 -2.1863 0.88163E+00 -0.0547
56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4259E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1767921E-11 -.9636472E-02 -.9709950E+01 0.0000
2 H2O 0.1000000E+01 0.5552371E+02 0.9999637E+06 0.0000
3 Cl- 0.2170261E-03 0.2172847E-03 0.7700988E+01 8.0871
4 SO4-- 0.2712365E-30 -.1954177E-02 -.1876627E+03 -7.1478
5 HCO3- 0.7513616E-25 0.6355779E-05 0.3876906E+00 -13.3734
6 HS- 0.1474302E-04 0.1968920E-02 0.6509576E+02 6.9192
7 H4SiO4 0.1036664E-08 0.1146827E-06 0.1101932E-01 -8.9844
8 Ca++ 0.3455997E-02 0.3691223E-02 0.1478906E+03 20.9560
9 Mg++ 0.1048242E-06 0.2055928E-06 0.4996809E-02 16.4373
10 Fe++ 0.1860411E-10 0.2209196E-04 0.1233384E+01 12.6866
11 Na+ 0.4918858E-03 0.4936388E-03 0.1134511E+02 8.4423
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2122082E+01 -.9517735E-02 -.2108610E+01 -.3954637E-02
2 H2O 0.5533434E+02 0.5483957E+02 0.4788811E+00 0.1589185E-01
3 Cl- 0.2146074E-03 0.2146074E-03 0.2372176E-24 0.0000000E+00
4 SO4-- 0.1798359E-02 -.1930098E-02 0.7689886E-02 -.3961430E-02
5 HCO3- 0.1307000E-04 0.6277466E-05 0.0000000E+00 0.6792534E-05
6 HS- -.1114433E-02 0.1944660E-02 -.7020522E-02 0.3961430E-02
7 H4SiO4 0.6174278E+00 0.1132696E-06 0.6174277E+00 0.0000000E+00
8 Ca++ 0.9055020E-02 0.3645741E-02 0.5409280E-02 0.0000000E+00
9 Mg++ 0.9619306E+00 0.2030595E-06 0.9619304E+00 0.0000000E+00
10 Fe++ 0.9116673E-01 0.2181975E-04 0.9114491E-01 0.0000000E+00
11 Na+ 0.4875564E-03 0.4875564E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.987987E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 84.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6651E-04 -4.177 0.1198E-02 -2.922 3.602 0.1132
CO2,gas 0.9011E-32 -32.045 0.3966E-30 -30.402 0.1192E-26 0.2736E-28
CH4,gas 0.6793E-05 -5.168 0.1090E-03 -3.963 0.3276 0.2083E-01
H2,gas 0.1582E-01 -1.801 0.3195E-01 -1.495 96.07 39.47
H2S,gas 0.2780E-11 -11.556 0.9474E-10 -10.023 0.2848E-06 0.6423E-08
S2,gas 0.1645E-47 -47.784 0.1054E-45 -45.977 0.3170E-42 0.4077E-44
CO,gas 0.3341E-34 -34.476 0.9358E-33 -33.029 0.2814E-29 0.8282E-31
SO3,gas 0.9048E-81 -81.043 0.7244E-79 -79.140 0.2178E-75 0.2243E-77
SO2,gas 0.1264E-50 -50.898 0.8100E-49 -49.091 0.2435E-45 0.3135E-47
HCl,gas 0.2372E-24 -24.625 0.8649E-23 -23.063 0.2600E-19 0.5880E-21
andradite 0.1803E-02 -2.744 0.9163 -0.038 0.9641 0.2381
brucite 0.4390E-01 -1.358 2.561 0.408 2.695 1.081
lizardite 0.3060 -0.514 84.80 1.928 89.23 32.58
magnetite 0.2896E-01 -1.538 6.703 0.826 7.053 1.289
troilite-low 0.6694E-03 -3.174 0.5884E-01 -1.230 0.6191E-01 0.1217E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4185E-02 0.4185E-01 0.7405 -1.509
CO2,gas 0.5670E-30 0.5670E-29 1.1901 -29.171
CH4,gas 0.4274E-03 0.4274E-02 1.2429 -2.275
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2102E-32 0.2102E-31 1.0000 -31.677
SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1493E-22 0.1493E-21 1.0000 -21.826
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003071 %
Solid products produced: Mass = 95.037001 g Volume = 35.197661 cm3
Porosity: -1.1439% V(tot) - V(min): -.39806E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 84.4990000 g log = 1.9269
Original solution: 999.9993000 g
Original solution / Rock added: 11.83 (Water/Rock Ratio), log = 1.0731
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.54528E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 84.4990000 g
New total amount of reactant added: 85.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4235E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 85.4990000
Water: Moles liquid = 0.5482E+02 kg liquid = 0.9875E+00
Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999
Stoichiometric ionic strength = .4861012E-02 Osmotic coef. = 0.9507
True ionic strength = .1109665E-01
Chg. balance for total moles = -.4235E-13 Max. difference allowed = 0.2155E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17677E-11 -11.7526 0.15657E-11 -11.8053 0.88576E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21798E-03 -3.6616 0.19220E-03 -3.7162 0.88176E+00 -0.0547
4 SO4-- 0.27132E-30 -30.5665 0.17452E-30 -30.7582 0.64323E+00 -0.1916
5 HCO3- 0.74468E-25 -25.1280 0.65688E-25 -25.1825 0.88209E+00 -0.0545
6 HS- 0.14745E-04 -4.8313 0.13002E-04 -4.8860 0.88179E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34551E-02 -2.4615 0.22154E-02 -2.6545 0.64121E+00 -0.1930
9 Mg++ 0.10480E-06 -6.9797 0.67097E-07 -7.1733 0.64027E+00 -0.1936
10 Fe++ 0.18599E-10 -10.7305 0.11912E-10 -10.9240 0.64048E+00 -0.1935
11 Na+ 0.49587E-03 -3.3046 0.43714E-03 -3.3594 0.88156E+00 -0.0547
12 HSiO3- 0.10841E-06 -6.9649 0.95591E-07 -7.0196 0.88176E+00 -0.0547
13 Ca(HSiO3)+ 0.24514E-08 -8.6106 0.21624E-08 -8.6651 0.88212E+00 -0.0545
14 Mg(HSiO3)+ 0.13203E-12 -12.8793 0.11646E-12 -12.9338 0.88212E+00 -0.0545
15 NaHSiO3,aq 0.28242E-08 -8.5491 0.28242E-08 -8.5491 0.10000E+01 0.0000
16 CH4,aq 0.62984E-05 -5.2008 0.62913E-05 -5.2013 0.99887E+00 -0.0005
26 CaCl+ 0.24576E-06 -6.6095 0.21679E-06 -6.6640 0.88212E+00 -0.0545
27 CaCl2,aq 0.18477E-10 -10.7334 0.18477E-10 -10.7334 0.10000E+01 0.0000
28 CaOH+ 0.23495E-03 -3.6290 0.20725E-03 -3.6835 0.88212E+00 -0.0545
30 HCl,aq 0.59023E-16 -16.2290 0.59023E-16 -16.2290 0.10000E+01 0.0000
35 FeCl+ 0.17908E-14 -14.7470 0.15797E-14 -14.8014 0.88212E+00 -0.0545
38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41960E-08 -8.3772 0.37014E-08 -8.4316 0.88212E+00 -0.0545
40 HFeO2- 0.22072E-04 -4.6562 0.19462E-04 -4.7108 0.88176E+00 -0.0547
41 FeO+ 0.60362E-18 -18.2192 0.53246E-18 -18.2737 0.88212E+00 -0.0545
43 FeO2- 0.26118E-10 -10.5831 0.23029E-10 -10.6377 0.88176E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77913E-02 -2.1084 0.77825E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10690E-10 -10.9710 0.94297E-11 -11.0255 0.88212E+00 -0.0545
49 MgOH+ 0.10074E-06 -6.9968 0.88868E-07 -7.0513 0.88212E+00 -0.0545
50 NaCl,aq 0.14002E-07 -7.8538 0.14002E-07 -7.8538 0.10000E+01 0.0000
51 NaOH,aq 0.17507E-05 -5.7568 0.17507E-05 -5.7568 0.10000E+01 0.0000
53 OH- 0.73866E-02 -2.1316 0.65122E-02 -2.1863 0.88163E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4117E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1767672E-11 -.9637584E-02 -.9711069E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999636E+06 0.0000
3 Cl- 0.2179753E-03 0.2182351E-03 0.7734669E+01 8.0890
4 SO4-- 0.2713161E-30 -.1954127E-02 -.1876579E+03 -7.1476
5 HCO3- 0.7446835E-25 0.6298439E-05 0.3841929E+00 -13.3772
6 HS- 0.1474522E-04 0.1968872E-02 0.6509419E+02 6.9193
7 H4SiO4 0.1036664E-08 0.1147217E-06 0.1102308E-01 -8.9844
8 Ca++ 0.3455055E-02 0.3690249E-02 0.1478516E+03 20.9560
9 Mg++ 0.1047956E-06 0.2055500E-06 0.4995769E-02 16.4373
10 Fe++ 0.1859906E-10 0.2209531E-04 0.1233571E+01 12.6866
11 Na+ 0.4958686E-03 0.4976361E-03 0.1143698E+02 8.4459
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2147196E+01 -.9517432E-02 -.2133652E+01 -.4026205E-02
2 H2O 0.5533229E+02 0.5483150E+02 0.4846154E+00 0.1617939E-01
3 Cl- 0.2155143E-03 0.2155143E-03 0.2425294E-24 0.0000000E+00
4 SO4-- 0.1819340E-02 -.1929765E-02 0.7782160E-02 -.4033055E-02
5 HCO3- 0.1307000E-04 0.6219916E-05 0.0000000E+00 0.6850084E-05
6 HS- -.1127622E-02 0.1944326E-02 -.7105003E-02 0.4033055E-02
7 H4SiO4 0.6247347E+00 0.1132915E-06 0.6247346E+00 0.0000000E+00
8 Ca++ 0.9162010E-02 0.3644243E-02 0.5517768E-02 0.0000000E+00
9 Mg++ 0.9733145E+00 0.2029874E-06 0.9733143E+00 0.0000000E+00
10 Fe++ 0.9224564E-01 0.2181985E-04 0.9222382E-01 0.0000000E+00
11 Na+ 0.4914320E-03 0.4914320E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.987842E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 85.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6772E-04 -4.169 0.1220E-02 -2.914 3.602 0.1152
CO2,gas 0.9087E-32 -32.042 0.3999E-30 -30.398 0.1181E-26 0.2761E-28
CH4,gas 0.6850E-05 -5.164 0.1099E-03 -3.959 0.3245 0.2102E-01
H2,gas 0.1610E-01 -1.793 0.3253E-01 -1.488 96.07 40.18
H2S,gas 0.2830E-11 -11.548 0.9645E-10 -10.016 0.2848E-06 0.6539E-08
S2,gas 0.1674E-47 -47.776 0.1074E-45 -45.969 0.3170E-42 0.4150E-44
CO,gas 0.3371E-34 -34.472 0.9442E-33 -33.025 0.2788E-29 0.8356E-31
SO3,gas 0.9212E-81 -81.036 0.7375E-79 -79.132 0.2178E-75 0.2283E-77
SO2,gas 0.1287E-50 -50.890 0.8247E-49 -49.084 0.2435E-45 0.3191E-47
HCl,gas 0.2425E-24 -24.615 0.8843E-23 -23.053 0.2611E-19 0.6012E-21
andradite 0.1839E-02 -2.735 0.9347 -0.029 0.9720 0.2428
brucite 0.4449E-01 -1.352 2.595 0.414 2.699 1.096
lizardite 0.3096 -0.509 85.79 1.933 89.22 32.96
magnetite 0.2929E-01 -1.533 6.780 0.831 7.051 1.304
troilite-low 0.6772E-03 -3.169 0.5953E-01 -1.225 0.6190E-01 0.1231E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4186E-02 0.4186E-01 0.7404 -1.509
CO2,gas 0.5616E-30 0.5616E-29 1.1907 -29.175
CH4,gas 0.4234E-03 0.4234E-02 1.2434 -2.279
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2083E-32 0.2083E-31 1.0000 -31.681
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1499E-22 0.1499E-21 1.0000 -21.824
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003124 %
Solid products produced: Mass = 96.164706 g Volume = 35.615003 cm3
Porosity: -1.1801% V(tot) - V(min): -.41540E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 85.4990000 g log = 1.9320
Original solution: 999.9993000 g
Original solution / Rock added: 11.70 (Water/Rock Ratio), log = 1.0680
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.12117E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.48469E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.16964E-10
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 85.4990000 g
New total amount of reactant added: 86.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4232E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 86.4990000
Water: Moles liquid = 0.5481E+02 kg liquid = 0.9874E+00
Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999
Stoichiometric ionic strength = .4861591E-02 Osmotic coef. = 0.9507
True ionic strength = .1109777E-01
Chg. balance for total moles = -.4232E-13 Max. difference allowed = 0.2164E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17674E-11 -11.7527 0.15655E-11 -11.8053 0.88576E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21892E-03 -3.6597 0.19304E-03 -3.7144 0.88175E+00 -0.0547
4 SO4-- 0.27140E-30 -30.5664 0.17457E-30 -30.7580 0.64322E+00 -0.1916
5 HCO3- 0.73813E-25 -25.1319 0.65109E-25 -25.1864 0.88209E+00 -0.0545
6 HS- 0.14747E-04 -4.8313 0.13004E-04 -4.8859 0.88178E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34541E-02 -2.4617 0.22148E-02 -2.6547 0.64120E+00 -0.1930
9 Mg++ 0.10477E-06 -6.9798 0.67078E-07 -7.1734 0.64025E+00 -0.1936
10 Fe++ 0.18594E-10 -10.7306 0.11909E-10 -10.9241 0.64046E+00 -0.1935
11 Na+ 0.49985E-03 -3.3012 0.44065E-03 -3.3559 0.88156E+00 -0.0547
12 HSiO3- 0.10843E-06 -6.9649 0.95605E-07 -7.0195 0.88175E+00 -0.0547
13 Ca(HSiO3)+ 0.24511E-08 -8.6106 0.21621E-08 -8.6651 0.88211E+00 -0.0545
14 Mg(HSiO3)+ 0.13201E-12 -12.8794 0.11645E-12 -12.9339 0.88211E+00 -0.0545
15 NaHSiO3,aq 0.28473E-08 -8.5456 0.28473E-08 -8.5456 0.10000E+01 0.0000
16 CH4,aq 0.62421E-05 -5.2047 0.62351E-05 -5.2052 0.99887E+00 -0.0005
26 CaCl+ 0.24675E-06 -6.6077 0.21767E-06 -6.6622 0.88211E+00 -0.0545
27 CaCl2,aq 0.18633E-10 -10.7297 0.18633E-10 -10.7297 0.10000E+01 0.0000
28 CaOH+ 0.23491E-03 -3.6291 0.20722E-03 -3.6836 0.88211E+00 -0.0545
30 HCl,aq 0.59271E-16 -16.2272 0.59271E-16 -16.2272 0.10000E+01 0.0000
35 FeCl+ 0.17981E-14 -14.7452 0.15861E-14 -14.7997 0.88211E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41954E-08 -8.3772 0.37008E-08 -8.4317 0.88211E+00 -0.0545
40 HFeO2- 0.22075E-04 -4.6561 0.19465E-04 -4.7107 0.88175E+00 -0.0547
41 FeO+ 0.60354E-18 -18.2193 0.53239E-18 -18.2738 0.88211E+00 -0.0545
43 FeO2- 0.26122E-10 -10.5830 0.23033E-10 -10.6377 0.88175E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77913E-02 -2.1084 0.77826E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10733E-10 -10.9693 0.94680E-11 -11.0237 0.88211E+00 -0.0545
49 MgOH+ 0.10073E-06 -6.9968 0.88855E-07 -7.0513 0.88211E+00 -0.0545
50 NaCl,aq 0.14176E-07 -7.8484 0.14176E-07 -7.8484 0.10000E+01 0.0000
51 NaOH,aq 0.17650E-05 -5.7533 0.17650E-05 -5.7533 0.10000E+01 0.0000
53 OH- 0.73877E-02 -2.1315 0.65132E-02 -2.1862 0.88162E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4259E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1767422E-11 -.9638696E-02 -.9712189E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999635E+06 0.0000
3 Cl- 0.2189247E-03 0.2191857E-03 0.7768361E+01 8.0910
4 SO4-- 0.2713958E-30 -.1954078E-02 -.1876532E+03 -7.1474
5 HCO3- 0.7381281E-25 0.6242149E-05 0.3807593E+00 -13.3810
6 HS- 0.1474742E-04 0.1968826E-02 0.6509265E+02 6.9194
7 H4SiO4 0.1036664E-08 0.1147608E-06 0.1102683E-01 -8.9844
8 Ca++ 0.3454113E-02 0.3689275E-02 0.1478125E+03 20.9560
9 Mg++ 0.1047670E-06 0.2055072E-06 0.4994729E-02 16.4373
10 Fe++ 0.1859401E-10 0.2209867E-04 0.1233758E+01 12.6866
11 Na+ 0.4998524E-03 0.5016345E-03 0.1152887E+02 8.4494
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2172310E+01 -.9517129E-02 -.2158695E+01 -.4097773E-02
2 H2O 0.5533024E+02 0.5482343E+02 0.4903498E+00 0.1646693E-01
3 Cl- 0.2164213E-03 0.2164213E-03 0.2478774E-24 0.0000000E+00
4 SO4-- 0.1840320E-02 -.1929433E-02 0.7874433E-02 -.4104680E-02
5 HCO3- 0.1307000E-04 0.6163420E-05 0.0000000E+00 0.6906580E-05
6 HS- -.1140810E-02 0.1943994E-02 -.7189485E-02 0.4104680E-02
7 H4SiO4 0.6320416E+00 0.1133134E-06 0.6320415E+00 0.0000000E+00
8 Ca++ 0.9269000E-02 0.3642744E-02 0.5626256E-02 0.0000000E+00
9 Mg++ 0.9846984E+00 0.2029153E-06 0.9846982E+00 0.0000000E+00
10 Fe++ 0.9332454E-01 0.2181995E-04 0.9330272E-01 0.0000000E+00
11 Na+ 0.4953076E-03 0.4953076E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.987697E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 86.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.6893E-04 -4.162 0.1241E-02 -2.906 3.602 0.1173
CO2,gas 0.9161E-32 -32.038 0.4032E-30 -30.394 0.1170E-26 0.2785E-28
CH4,gas 0.6907E-05 -5.161 0.1108E-03 -3.956 0.3215 0.2120E-01
H2,gas 0.1639E-01 -1.785 0.3311E-01 -1.480 96.08 40.90
H2S,gas 0.2880E-11 -11.541 0.9816E-10 -10.008 0.2848E-06 0.6655E-08
S2,gas 0.1704E-47 -47.769 0.1093E-45 -45.962 0.3170E-42 0.4224E-44
CO,gas 0.3400E-34 -34.469 0.9523E-33 -33.021 0.2763E-29 0.8428E-31
SO3,gas 0.9375E-81 -81.028 0.7506E-79 -79.125 0.2178E-75 0.2324E-77
SO2,gas 0.1310E-50 -50.883 0.8393E-49 -49.076 0.2436E-45 0.3248E-47
HCl,gas 0.2479E-24 -24.606 0.9038E-23 -23.044 0.2622E-19 0.6145E-21
andradite 0.1875E-02 -2.727 0.9531 -0.021 0.9796 0.2476
brucite 0.4508E-01 -1.346 2.629 0.420 2.702 1.110
lizardite 0.3132 -0.504 86.79 1.938 89.21 33.34
magnetite 0.2962E-01 -1.528 6.858 0.836 7.048 1.319
troilite-low 0.6849E-03 -3.164 0.6021E-01 -1.220 0.6189E-01 0.1245E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4186E-02 0.4186E-01 0.7404 -1.509
CO2,gas 0.5564E-30 0.5564E-29 1.1912 -29.179
CH4,gas 0.4194E-03 0.4194E-02 1.2440 -2.283
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2065E-32 0.2065E-31 1.0000 -31.685
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1505E-22 0.1505E-21 1.0000 -21.822
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003176 %
Solid products produced: Mass = 97.292411 g Volume = 36.032345 cm3
Porosity: -1.2156% V(tot) - V(min): -.43274E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 86.4990000 g log = 1.9370
Original solution: 999.9993000 g
Original solution / Rock added: 11.56 (Water/Rock Ratio), log = 1.0630
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.48469E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 86.4990000 g
New total amount of reactant added: 87.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4229E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 87.4990000
Water: Moles liquid = 0.5480E+02 kg liquid = 0.9872E+00
Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999
Stoichiometric ionic strength = .4862170E-02 Osmotic coef. = 0.9507
True ionic strength = .1109890E-01
Chg. balance for total moles = -.4229E-13 Max. difference allowed = 0.2173E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17672E-11 -11.7527 0.15653E-11 -11.8054 0.88575E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.21987E-03 -3.6578 0.19387E-03 -3.7125 0.88175E+00 -0.0547
4 SO4-- 0.27148E-30 -30.5663 0.17461E-30 -30.7579 0.64320E+00 -0.1917
5 HCO3- 0.73169E-25 -25.1357 0.64541E-25 -25.1902 0.88208E+00 -0.0545
6 HS- 0.14750E-04 -4.8312 0.13006E-04 -4.8859 0.88178E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34532E-02 -2.4618 0.22141E-02 -2.6548 0.64119E+00 -0.1930
9 Mg++ 0.10474E-06 -6.9799 0.67058E-07 -7.1735 0.64024E+00 -0.1937
10 Fe++ 0.18589E-10 -10.7307 0.11905E-10 -10.9243 0.64045E+00 -0.1935
11 Na+ 0.50384E-03 -3.2977 0.44416E-03 -3.3525 0.88155E+00 -0.0548
12 HSiO3- 0.10844E-06 -6.9648 0.95619E-07 -7.0195 0.88175E+00 -0.0547
13 Ca(HSiO3)+ 0.24507E-08 -8.6107 0.21618E-08 -8.6652 0.88211E+00 -0.0545
14 Mg(HSiO3)+ 0.13199E-12 -12.8795 0.11643E-12 -12.9339 0.88211E+00 -0.0545
15 NaHSiO3,aq 0.28704E-08 -8.5421 0.28704E-08 -8.5421 0.10000E+01 0.0000
16 CH4,aq 0.61869E-05 -5.2085 0.61799E-05 -5.2090 0.99887E+00 -0.0005
26 CaCl+ 0.24775E-06 -6.6060 0.21854E-06 -6.6605 0.88211E+00 -0.0545
27 CaCl2,aq 0.18790E-10 -10.7261 0.18790E-10 -10.7261 0.10000E+01 0.0000
28 CaOH+ 0.23488E-03 -3.6292 0.20719E-03 -3.6836 0.88211E+00 -0.0545
30 HCl,aq 0.59519E-16 -16.2253 0.59519E-16 -16.2253 0.10000E+01 0.0000
35 FeCl+ 0.18053E-14 -14.7434 0.15925E-14 -14.7979 0.88211E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41948E-08 -8.3773 0.37003E-08 -8.4318 0.88211E+00 -0.0545
40 HFeO2- 0.22079E-04 -4.6560 0.19468E-04 -4.7107 0.88175E+00 -0.0547
41 FeO+ 0.60345E-18 -18.2194 0.53231E-18 -18.2738 0.88211E+00 -0.0545
43 FeO2- 0.26125E-10 -10.5829 0.23036E-10 -10.6376 0.88175E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77914E-02 -2.1084 0.77826E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10777E-10 -10.9675 0.95062E-11 -11.0220 0.88211E+00 -0.0545
49 MgOH+ 0.10072E-06 -6.9969 0.88842E-07 -7.0514 0.88211E+00 -0.0545
50 NaCl,aq 0.14351E-07 -7.8431 0.14351E-07 -7.8431 0.10000E+01 0.0000
51 NaOH,aq 0.17793E-05 -5.7498 0.17793E-05 -5.7498 0.10000E+01 0.0000
53 OH- 0.73888E-02 -2.1314 0.65141E-02 -2.1861 0.88162E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4242E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1767171E-11 -.9639809E-02 -.9713309E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999634E+06 0.0000
3 Cl- 0.2198745E-03 0.2201366E-03 0.7802062E+01 8.0929
4 SO4-- 0.2714756E-30 -.1954031E-02 -.1876486E+03 -7.1471
5 HCO3- 0.7316920E-25 0.6186882E-05 0.3773881E+00 -13.3848
6 HS- 0.1474963E-04 0.1968781E-02 0.6509114E+02 6.9195
7 H4SiO4 0.1036664E-08 0.1147999E-06 0.1103059E-01 -8.9844
8 Ca++ 0.3453171E-02 0.3688301E-02 0.1477735E+03 20.9560
9 Mg++ 0.1047384E-06 0.2054645E-06 0.4993689E-02 16.4373
10 Fe++ 0.1858896E-10 0.2210202E-04 0.1233945E+01 12.6866
11 Na+ 0.5038375E-03 0.5056340E-03 0.1162079E+02 8.4529
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2197424E+01 -.9516826E-02 -.2183738E+01 -.4169342E-02
2 H2O 0.5532819E+02 0.5481535E+02 0.4960842E+00 0.1675446E-01
3 Cl- 0.2173282E-03 0.2173282E-03 0.2532616E-24 0.0000000E+00
4 SO4-- 0.1861301E-02 -.1929102E-02 0.7966706E-02 -.4176304E-02
5 HCO3- 0.1307000E-04 0.6107950E-05 0.0000000E+00 0.6962050E-05
6 HS- -.1153999E-02 0.1943663E-02 -.7273966E-02 0.4176304E-02
7 H4SiO4 0.6393486E+00 0.1133353E-06 0.6393484E+00 0.0000000E+00
8 Ca++ 0.9375990E-02 0.3641247E-02 0.5734744E-02 0.0000000E+00
9 Mg++ 0.9960824E+00 0.2028432E-06 0.9960822E+00 0.0000000E+00
10 Fe++ 0.9440345E-01 0.2182005E-04 0.9438163E-01 0.0000000E+00
11 Na+ 0.4991832E-03 0.4991832E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.987551E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 87.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7013E-04 -4.154 0.1263E-02 -2.899 3.602 0.1193
CO2,gas 0.9235E-32 -32.035 0.4064E-30 -30.391 0.1159E-26 0.2808E-28
CH4,gas 0.6962E-05 -5.157 0.1117E-03 -3.952 0.3185 0.2138E-01
H2,gas 0.1668E-01 -1.778 0.3369E-01 -1.473 96.08 41.61
H2S,gas 0.2931E-11 -11.533 0.9988E-10 -10.001 0.2849E-06 0.6771E-08
S2,gas 0.1734E-47 -47.761 0.1112E-45 -45.954 0.3170E-42 0.4298E-44
CO,gas 0.3429E-34 -34.465 0.9604E-33 -33.018 0.2739E-29 0.8500E-31
SO3,gas 0.9539E-81 -81.021 0.7637E-79 -79.117 0.2178E-75 0.2365E-77
SO2,gas 0.1333E-50 -50.875 0.8540E-49 -49.069 0.2436E-45 0.3305E-47
HCl,gas 0.2533E-24 -24.596 0.9234E-23 -23.035 0.2634E-19 0.6278E-21
andradite 0.1912E-02 -2.719 0.9714 -0.013 0.9870 0.2524
brucite 0.4566E-01 -1.340 2.663 0.425 2.706 1.125
lizardite 0.3168 -0.499 87.79 1.943 89.20 33.73
magnetite 0.2996E-01 -1.524 6.935 0.841 7.046 1.334
troilite-low 0.6927E-03 -3.159 0.6090E-01 -1.215 0.6187E-01 0.1259E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4186E-02 0.4186E-01 0.7404 -1.509
CO2,gas 0.5512E-30 0.5512E-29 1.1917 -29.183
CH4,gas 0.4155E-03 0.4155E-02 1.2445 -2.286
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2046E-32 0.2046E-31 1.0000 -31.689
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1512E-22 0.1512E-21 1.0000 -21.821
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003229 %
Solid products produced: Mass = 98.420116 g Volume = 36.449687 cm3
Porosity: -1.2503% V(tot) - V(min): -.45009E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 87.4990000 g log = 1.9420
Original solution: 999.9993000 g
Original solution / Rock added: 11.43 (Water/Rock Ratio), log = 1.0580
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 87.4990000 g
New total amount of reactant added: 88.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4249E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 88.4990000
Water: Moles liquid = 0.5479E+02 kg liquid = 0.9871E+00
Moles total = 0.5533E+02 kg total = 0.9967E+00 Activity = 0.9999
Stoichiometric ionic strength = .4862749E-02 Osmotic coef. = 0.9507
True ionic strength = .1110003E-01
Chg. balance for total moles = -.4249E-13 Max. difference allowed = 0.2182E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17669E-11 -11.7528 0.15651E-11 -11.8055 0.88575E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22082E-03 -3.6560 0.19471E-03 -3.7106 0.88175E+00 -0.0547
4 SO4-- 0.27156E-30 -30.5661 0.17466E-30 -30.7578 0.64319E+00 -0.1917
5 HCO3- 0.72537E-25 -25.1394 0.63983E-25 -25.1939 0.88208E+00 -0.0545
6 HS- 0.14752E-04 -4.8312 0.13008E-04 -4.8858 0.88177E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34522E-02 -2.4619 0.22135E-02 -2.6549 0.64117E+00 -0.1930
9 Mg++ 0.10471E-06 -6.9800 0.67038E-07 -7.1737 0.64023E+00 -0.1937
10 Fe++ 0.18584E-10 -10.7309 0.11902E-10 -10.9244 0.64044E+00 -0.1935
11 Na+ 0.50782E-03 -3.2943 0.44767E-03 -3.3490 0.88155E+00 -0.0548
12 HSiO3- 0.10846E-06 -6.9647 0.95633E-07 -7.0194 0.88175E+00 -0.0547
13 Ca(HSiO3)+ 0.24504E-08 -8.6108 0.21615E-08 -8.6652 0.88210E+00 -0.0545
14 Mg(HSiO3)+ 0.13197E-12 -12.8795 0.11641E-12 -12.9340 0.88210E+00 -0.0545
15 NaHSiO3,aq 0.28935E-08 -8.5386 0.28935E-08 -8.5386 0.10000E+01 0.0000
16 CH4,aq 0.61326E-05 -5.2124 0.61257E-05 -5.2128 0.99887E+00 -0.0005
26 CaCl+ 0.24875E-06 -6.6042 0.21942E-06 -6.6587 0.88210E+00 -0.0545
27 CaCl2,aq 0.18947E-10 -10.7225 0.18947E-10 -10.7225 0.10000E+01 0.0000
28 CaOH+ 0.23485E-03 -3.6292 0.20716E-03 -3.6837 0.88210E+00 -0.0545
30 HCl,aq 0.59767E-16 -16.2235 0.59767E-16 -16.2235 0.10000E+01 0.0000
35 FeCl+ 0.18126E-14 -14.7417 0.15989E-14 -14.7962 0.88210E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41942E-08 -8.3773 0.36997E-08 -8.4318 0.88210E+00 -0.0545
40 HFeO2- 0.22082E-04 -4.6560 0.19471E-04 -4.7106 0.88175E+00 -0.0547
41 FeO+ 0.60336E-18 -18.2194 0.53223E-18 -18.2739 0.88210E+00 -0.0545
43 FeO2- 0.26129E-10 -10.5829 0.23039E-10 -10.6375 0.88175E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77914E-02 -2.1084 0.77826E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10820E-10 -10.9658 0.95445E-11 -11.0202 0.88210E+00 -0.0545
49 MgOH+ 0.10070E-06 -6.9970 0.88829E-07 -7.0514 0.88210E+00 -0.0545
50 NaCl,aq 0.14527E-07 -7.8378 0.14527E-07 -7.8378 0.10000E+01 0.0000
51 NaOH,aq 0.17936E-05 -5.7463 0.17936E-05 -5.7463 0.10000E+01 0.0000
53 OH- 0.73899E-02 -2.1314 0.65151E-02 -2.1861 0.88161E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4355E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1766921E-11 -.9640922E-02 -.9714430E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999634E+06 0.0000
3 Cl- 0.2208245E-03 0.2210878E-03 0.7835773E+01 8.0949
4 SO4-- 0.2715556E-30 -.1953984E-02 -.1876441E+03 -7.1469
5 HCO3- 0.7253720E-25 0.6132608E-05 0.3740774E+00 -13.3885
6 HS- 0.1475183E-04 0.1968736E-02 0.6508965E+02 6.9197
7 H4SiO4 0.1036664E-08 0.1148390E-06 0.1103435E-01 -8.9844
8 Ca++ 0.3452229E-02 0.3687327E-02 0.1477344E+03 20.9560
9 Mg++ 0.1047098E-06 0.2054217E-06 0.4992649E-02 16.4373
10 Fe++ 0.1858390E-10 0.2210538E-04 0.1234133E+01 12.6866
11 Na+ 0.5078237E-03 0.5096348E-03 0.1171273E+02 8.4564
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2222538E+01 -.9516523E-02 -.2208780E+01 -.4240910E-02
2 H2O 0.5532614E+02 0.5480728E+02 0.5018186E+00 0.1704200E-01
3 Cl- 0.2182351E-03 0.2182351E-03 0.2586820E-24 0.0000000E+00
4 SO4-- 0.1882282E-02 -.1928771E-02 0.8058980E-02 -.4247927E-02
5 HCO3- 0.1307000E-04 0.6053477E-05 0.0000000E+00 0.7016523E-05
6 HS- -.1167188E-02 0.1943333E-02 -.7358447E-02 0.4247927E-02
7 H4SiO4 0.6466555E+00 0.1133572E-06 0.6466554E+00 0.0000000E+00
8 Ca++ 0.9482980E-02 0.3639749E-02 0.5843232E-02 0.0000000E+00
9 Mg++ 0.1007466E+01 0.2027711E-06 0.1007466E+01 0.0000000E+00
10 Fe++ 0.9548236E-01 0.2182015E-04 0.9546054E-01 0.0000000E+00
11 Na+ 0.5030588E-03 0.5030588E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3886E-15 Mass of aqueous solution: 0.987406E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 88.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7134E-04 -4.147 0.1285E-02 -2.891 3.603 0.1214
CO2,gas 0.9307E-32 -32.031 0.4096E-30 -30.388 0.1148E-26 0.2831E-28
CH4,gas 0.7017E-05 -5.154 0.1125E-03 -3.949 0.3156 0.2155E-01
H2,gas 0.1696E-01 -1.770 0.3427E-01 -1.465 96.08 42.33
H2S,gas 0.2981E-11 -11.526 0.1016E-09 -9.993 0.2849E-06 0.6887E-08
S2,gas 0.1763E-47 -47.754 0.1131E-45 -45.947 0.3171E-42 0.4371E-44
CO,gas 0.3457E-34 -34.461 0.9683E-33 -33.014 0.2715E-29 0.8569E-31
SO3,gas 0.9702E-81 -81.013 0.7768E-79 -79.110 0.2178E-75 0.2405E-77
SO2,gas 0.1356E-50 -50.868 0.8686E-49 -49.061 0.2436E-45 0.3361E-47
HCl,gas 0.2587E-24 -24.587 0.9432E-23 -23.025 0.2645E-19 0.6413E-21
andradite 0.1948E-02 -2.710 0.9898 -0.004 0.9943 0.2572
brucite 0.4625E-01 -1.335 2.698 0.431 2.710 1.139
lizardite 0.3204 -0.494 88.79 1.948 89.19 34.11
magnetite 0.3029E-01 -1.519 7.012 0.846 7.044 1.348
troilite-low 0.7005E-03 -3.155 0.6158E-01 -1.211 0.6186E-01 0.1274E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4186E-02 0.4186E-01 0.7403 -1.509
CO2,gas 0.5461E-30 0.5461E-29 1.1922 -29.186
CH4,gas 0.4117E-03 0.4117E-02 1.2450 -2.290
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2028E-32 0.2028E-31 1.0000 -31.693
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099
HCl,gas 0.1518E-22 0.1518E-21 1.0000 -21.819
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003281 %
Solid products produced: Mass = 99.547821 g Volume = 36.867029 cm3
Porosity: -1.2842% V(tot) - V(min): -.46743E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 88.4990000 g log = 1.9469
Original solution: 999.9993000 g
Original solution / Rock added: 11.30 (Water/Rock Ratio), log = 1.0531
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.10906E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 88.4990000 g
New total amount of reactant added: 89.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4201E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 89.4990000
Water: Moles liquid = 0.5478E+02 kg liquid = 0.9870E+00
Moles total = 0.5532E+02 kg total = 0.9967E+00 Activity = 0.9999
Stoichiometric ionic strength = .4863327E-02 Osmotic coef. = 0.9507
True ionic strength = .1110116E-01
Chg. balance for total moles = -.4201E-13 Max. difference allowed = 0.2191E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17667E-11 -11.7528 0.15648E-11 -11.8055 0.88575E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22177E-03 -3.6541 0.19555E-03 -3.7087 0.88174E+00 -0.0547
4 SO4-- 0.27164E-30 -30.5660 0.17471E-30 -30.7577 0.64318E+00 -0.1917
5 HCO3- 0.71916E-25 -25.1432 0.63436E-25 -25.1977 0.88207E+00 -0.0545
6 HS- 0.14754E-04 -4.8311 0.13010E-04 -4.8857 0.88177E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34513E-02 -2.4620 0.22128E-02 -2.6551 0.64116E+00 -0.1930
9 Mg++ 0.10468E-06 -6.9801 0.67019E-07 -7.1738 0.64022E+00 -0.1937
10 Fe++ 0.18579E-10 -10.7310 0.11898E-10 -10.9245 0.64043E+00 -0.1935
11 Na+ 0.51181E-03 -3.2909 0.45118E-03 -3.3456 0.88155E+00 -0.0548
12 HSiO3- 0.10847E-06 -6.9647 0.95647E-07 -7.0193 0.88174E+00 -0.0547
13 Ca(HSiO3)+ 0.24500E-08 -8.6108 0.21612E-08 -8.6653 0.88210E+00 -0.0545
14 Mg(HSiO3)+ 0.13195E-12 -12.8796 0.11640E-12 -12.9341 0.88210E+00 -0.0545
15 NaHSiO3,aq 0.29166E-08 -8.5351 0.29166E-08 -8.5351 0.10000E+01 0.0000
16 CH4,aq 0.60793E-05 -5.2161 0.60724E-05 -5.2166 0.99887E+00 -0.0005
26 CaCl+ 0.24975E-06 -6.6025 0.22030E-06 -6.6570 0.88210E+00 -0.0545
27 CaCl2,aq 0.19104E-10 -10.7189 0.19104E-10 -10.7189 0.10000E+01 0.0000
28 CaOH+ 0.23481E-03 -3.6293 0.20713E-03 -3.6838 0.88210E+00 -0.0545
30 HCl,aq 0.60015E-16 -16.2217 0.60015E-16 -16.2217 0.10000E+01 0.0000
35 FeCl+ 0.18199E-14 -14.7400 0.16053E-14 -14.7944 0.88210E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41936E-08 -8.3774 0.36992E-08 -8.4319 0.88210E+00 -0.0545
40 HFeO2- 0.22085E-04 -4.6559 0.19474E-04 -4.7106 0.88174E+00 -0.0547
41 FeO+ 0.60328E-18 -18.2195 0.53215E-18 -18.2740 0.88210E+00 -0.0545
43 FeO2- 0.26133E-10 -10.5828 0.23043E-10 -10.6375 0.88174E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77914E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10863E-10 -10.9640 0.95827E-11 -11.0185 0.88210E+00 -0.0545
49 MgOH+ 0.10069E-06 -6.9970 0.88816E-07 -7.0515 0.88210E+00 -0.0545
50 NaCl,aq 0.14704E-07 -7.8326 0.14704E-07 -7.8326 0.10000E+01 0.0000
51 NaOH,aq 0.18080E-05 -5.7428 0.18080E-05 -5.7428 0.10000E+01 0.0000
53 OH- 0.73910E-02 -2.1313 0.65160E-02 -2.1860 0.88161E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4205E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1766671E-11 -.9642036E-02 -.9715551E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999633E+06 0.0000
3 Cl- 0.2217748E-03 0.2220393E-03 0.7869495E+01 8.0968
4 SO4-- 0.2716357E-30 -.1953938E-02 -.1876396E+03 -7.1466
5 HCO3- 0.7191648E-25 0.6079301E-05 0.3708258E+00 -13.3921
6 HS- 0.1475404E-04 0.1968692E-02 0.6508820E+02 6.9198
7 H4SiO4 0.1036664E-08 0.1148782E-06 0.1103811E-01 -8.9844
8 Ca++ 0.3451287E-02 0.3686353E-02 0.1476954E+03 20.9560
9 Mg++ 0.1046812E-06 0.2053789E-06 0.4991609E-02 16.4373
10 Fe++ 0.1857885E-10 0.2210874E-04 0.1234320E+01 12.6866
11 Na+ 0.5118111E-03 0.5136367E-03 0.1180471E+02 8.4599
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2247652E+01 -.9516220E-02 -.2233823E+01 -.4312479E-02
2 H2O 0.5532409E+02 0.5479921E+02 0.5075530E+00 0.1732953E-01
3 Cl- 0.2191420E-03 0.2191420E-03 0.2641387E-24 0.0000000E+00
4 SO4-- 0.1903263E-02 -.1928442E-02 0.8151253E-02 -.4319549E-02
5 HCO3- 0.1307000E-04 0.5999974E-05 0.0000000E+00 0.7070026E-05
6 HS- -.1180377E-02 0.1943003E-02 -.7442928E-02 0.4319549E-02
7 H4SiO4 0.6539624E+00 0.1133792E-06 0.6539623E+00 0.0000000E+00
8 Ca++ 0.9589970E-02 0.3638251E-02 0.5951719E-02 0.0000000E+00
9 Mg++ 0.1018850E+01 0.2026990E-06 0.1018850E+01 0.0000000E+00
10 Fe++ 0.9656127E-01 0.2182025E-04 0.9653945E-01 0.0000000E+00
11 Na+ 0.5069345E-03 0.5069345E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6106E-15 Mass of aqueous solution: 0.987260E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 89.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7254E-04 -4.139 0.1307E-02 -2.884 3.603 0.1234
CO2,gas 0.9378E-32 -32.028 0.4127E-30 -30.384 0.1138E-26 0.2854E-28
CH4,gas 0.7070E-05 -5.151 0.1134E-03 -3.945 0.3127 0.2173E-01
H2,gas 0.1725E-01 -1.763 0.3484E-01 -1.458 96.08 43.04
H2S,gas 0.3031E-11 -11.518 0.1033E-09 -9.986 0.2849E-06 0.7003E-08
S2,gas 0.1793E-47 -47.746 0.1150E-45 -45.939 0.3171E-42 0.4445E-44
CO,gas 0.3485E-34 -34.458 0.9761E-33 -33.011 0.2691E-29 0.8638E-31
SO3,gas 0.9866E-81 -81.006 0.7899E-79 -79.102 0.2178E-75 0.2446E-77
SO2,gas 0.1379E-50 -50.860 0.8833E-49 -49.054 0.2436E-45 0.3418E-47
HCl,gas 0.2641E-24 -24.578 0.9630E-23 -23.016 0.2656E-19 0.6548E-21
andradite 0.1984E-02 -2.702 1.008 0.004 1.001 0.2619
brucite 0.4683E-01 -1.329 2.732 0.436 2.714 1.154
lizardite 0.3240 -0.489 89.78 1.953 89.18 34.49
magnetite 0.3062E-01 -1.514 7.089 0.851 7.041 1.363
troilite-low 0.7083E-03 -3.150 0.6227E-01 -1.206 0.6185E-01 0.1288E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4186E-02 0.4186E-01 0.7403 -1.509
CO2,gas 0.5411E-30 0.5411E-29 1.1927 -29.190
CH4,gas 0.4080E-03 0.4080E-02 1.2455 -2.294
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.2011E-32 0.2011E-31 1.0000 -31.697
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1524E-22 0.1524E-21 1.0000 -21.817
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003333 %
Solid products produced: Mass = 100.675526 g Volume = 37.284371 cm3
Porosity: -1.3173% V(tot) - V(min): -.48477E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 89.4990000 g log = 1.9518
Original solution: 999.9993000 g
Original solution / Rock added: 11.17 (Water/Rock Ratio), log = 1.0482
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.60586E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 89.4990000 g
New total amount of reactant added: 90.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4243E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 90.4990000
Water: Moles liquid = 0.5478E+02 kg liquid = 0.9868E+00
Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999
Stoichiometric ionic strength = .4863905E-02 Osmotic coef. = 0.9507
True ionic strength = .1110229E-01
Chg. balance for total moles = -.4243E-13 Max. difference allowed = 0.2200E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17664E-11 -11.7529 0.15646E-11 -11.8056 0.88574E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22273E-03 -3.6522 0.19639E-03 -3.7069 0.88174E+00 -0.0547
4 SO4-- 0.27172E-30 -30.5659 0.17476E-30 -30.7576 0.64317E+00 -0.1917
5 HCO3- 0.71307E-25 -25.1469 0.62898E-25 -25.2014 0.88207E+00 -0.0545
6 HS- 0.14756E-04 -4.8310 0.13012E-04 -4.8857 0.88176E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34503E-02 -2.4621 0.22122E-02 -2.6552 0.64115E+00 -0.1930
9 Mg++ 0.10465E-06 -6.9802 0.66999E-07 -7.1739 0.64021E+00 -0.1937
10 Fe++ 0.18574E-10 -10.7311 0.11895E-10 -10.9246 0.64042E+00 -0.1935
11 Na+ 0.51580E-03 -3.2875 0.45470E-03 -3.3423 0.88154E+00 -0.0548
12 HSiO3- 0.10849E-06 -6.9646 0.95661E-07 -7.0193 0.88174E+00 -0.0547
13 Ca(HSiO3)+ 0.24497E-08 -8.6109 0.21609E-08 -8.6654 0.88209E+00 -0.0545
14 Mg(HSiO3)+ 0.13194E-12 -12.8796 0.11638E-12 -12.9341 0.88209E+00 -0.0545
15 NaHSiO3,aq 0.29398E-08 -8.5317 0.29398E-08 -8.5317 0.10000E+01 0.0000
16 CH4,aq 0.60269E-05 -5.2199 0.60201E-05 -5.2204 0.99887E+00 -0.0005
26 CaCl+ 0.25075E-06 -6.6008 0.22118E-06 -6.6553 0.88209E+00 -0.0545
27 CaCl2,aq 0.19262E-10 -10.7153 0.19262E-10 -10.7153 0.10000E+01 0.0000
28 CaOH+ 0.23478E-03 -3.6293 0.20710E-03 -3.6838 0.88209E+00 -0.0545
30 HCl,aq 0.60264E-16 -16.2199 0.60264E-16 -16.2199 0.10000E+01 0.0000
35 FeCl+ 0.18272E-14 -14.7382 0.16117E-14 -14.7927 0.88209E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41931E-08 -8.3775 0.36987E-08 -8.4320 0.88209E+00 -0.0545
40 HFeO2- 0.22089E-04 -4.6558 0.19476E-04 -4.7105 0.88174E+00 -0.0547
41 FeO+ 0.60319E-18 -18.2195 0.53207E-18 -18.2740 0.88209E+00 -0.0545
43 FeO2- 0.26137E-10 -10.5827 0.23046E-10 -10.6374 0.88174E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77915E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10907E-10 -10.9623 0.96209E-11 -11.0168 0.88209E+00 -0.0545
49 MgOH+ 0.10067E-06 -6.9971 0.88803E-07 -7.0516 0.88209E+00 -0.0545
50 NaCl,aq 0.14882E-07 -7.8273 0.14882E-07 -7.8273 0.10000E+01 0.0000
51 NaOH,aq 0.18223E-05 -5.7394 0.18223E-05 -5.7394 0.10000E+01 0.0000
53 OH- 0.73922E-02 -2.1312 0.65170E-02 -2.1860 0.88161E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4331E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1766421E-11 -.9643150E-02 -.9716672E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999632E+06 0.0000
3 Cl- 0.2227254E-03 0.2229911E-03 0.7903226E+01 8.0987
4 SO4-- 0.2717160E-30 -.1953893E-02 -.1876353E+03 -7.1464
5 HCO3- 0.7130674E-25 0.6026934E-05 0.3676315E+00 -13.3958
6 HS- 0.1475625E-04 0.1968649E-02 0.6508677E+02 6.9199
7 H4SiO4 0.1036664E-08 0.1149174E-06 0.1104187E-01 -8.9844
8 Ca++ 0.3450345E-02 0.3685379E-02 0.1476563E+03 20.9560
9 Mg++ 0.1046526E-06 0.2053361E-06 0.4990568E-02 16.4373
10 Fe++ 0.1857379E-10 0.2211209E-04 0.1234507E+01 12.6866
11 Na+ 0.5157997E-03 0.5176398E-03 0.1189671E+02 8.4633
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2272765E+01 -.9515918E-02 -.2258865E+01 -.4384047E-02
2 H2O 0.5532204E+02 0.5479114E+02 0.5132874E+00 0.1761706E-01
3 Cl- 0.2200489E-03 0.2200489E-03 0.2696315E-24 0.0000000E+00
4 SO4-- 0.1924243E-02 -.1928113E-02 0.8243526E-02 -.4391170E-02
5 HCO3- 0.1307000E-04 0.5947414E-05 0.0000000E+00 0.7122586E-05
6 HS- -.1193565E-02 0.1942675E-02 -.7527410E-02 0.4391170E-02
7 H4SiO4 0.6612693E+00 0.1134011E-06 0.6612692E+00 0.0000000E+00
8 Ca++ 0.9696960E-02 0.3636754E-02 0.6060207E-02 0.0000000E+00
9 Mg++ 0.1030234E+01 0.2026269E-06 0.1030234E+01 0.0000000E+00
10 Fe++ 0.9764018E-01 0.2182035E-04 0.9761836E-01 0.0000000E+00
11 Na+ 0.5108101E-03 0.5108101E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3886E-15 Mass of aqueous solution: 0.987115E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 90.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7375E-04 -4.132 0.1328E-02 -2.877 3.603 0.1255
CO2,gas 0.9447E-32 -32.025 0.4158E-30 -30.381 0.1128E-26 0.2876E-28
CH4,gas 0.7123E-05 -5.147 0.1142E-03 -3.942 0.3099 0.2190E-01
H2,gas 0.1754E-01 -1.756 0.3542E-01 -1.451 96.09 43.76
H2S,gas 0.3082E-11 -11.511 0.1050E-09 -9.979 0.2849E-06 0.7120E-08
S2,gas 0.1823E-47 -47.739 0.1169E-45 -45.932 0.3171E-42 0.4519E-44
CO,gas 0.3512E-34 -34.454 0.9837E-33 -33.007 0.2668E-29 0.8706E-31
SO3,gas 0.1003E-80 -80.999 0.8030E-79 -79.095 0.2178E-75 0.2486E-77
SO2,gas 0.1402E-50 -50.853 0.8979E-49 -49.047 0.2436E-45 0.3475E-47
HCl,gas 0.2696E-24 -24.569 0.9831E-23 -23.007 0.2667E-19 0.6684E-21
andradite 0.2020E-02 -2.695 1.027 0.011 1.008 0.2667
brucite 0.4742E-01 -1.324 2.766 0.442 2.717 1.168
lizardite 0.3276 -0.485 90.78 1.958 89.17 34.88
magnetite 0.3095E-01 -1.509 7.166 0.855 7.039 1.378
troilite-low 0.7161E-03 -3.145 0.6295E-01 -1.201 0.6184E-01 0.1302E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4186E-02 0.4186E-01 0.7403 -1.509
CO2,gas 0.5362E-30 0.5362E-29 1.1932 -29.194
CH4,gas 0.4043E-03 0.4043E-02 1.2460 -2.298
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1993E-32 0.1993E-31 1.0000 -31.700
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1531E-22 0.1531E-21 1.0000 -21.815
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003385 %
Solid products produced: Mass = 101.803231 g Volume = 37.701713 cm3
Porosity: -1.3498% V(tot) - V(min): -.50211E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 90.4990000 g log = 1.9566
Original solution: 999.9993000 g
Original solution / Rock added: 11.05 (Water/Rock Ratio), log = 1.0434
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 90.4990000 g
New total amount of reactant added: 91.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4285E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 91.4990000
Water: Moles liquid = 0.5477E+02 kg liquid = 0.9867E+00
Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999
Stoichiometric ionic strength = .4864483E-02 Osmotic coef. = 0.9507
True ionic strength = .1110342E-01
Chg. balance for total moles = -.4285E-13 Max. difference allowed = 0.2210E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17662E-11 -11.7530 0.15644E-11 -11.8057 0.88574E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22368E-03 -3.6504 0.19722E-03 -3.7050 0.88173E+00 -0.0547
4 SO4-- 0.27180E-30 -30.5658 0.17481E-30 -30.7574 0.64316E+00 -0.1917
5 HCO3- 0.70708E-25 -25.1505 0.62369E-25 -25.2050 0.88207E+00 -0.0545
6 HS- 0.14758E-04 -4.8310 0.13013E-04 -4.8856 0.88176E+00 -0.0546
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34494E-02 -2.4623 0.22115E-02 -2.6553 0.64114E+00 -0.1930
9 Mg++ 0.10462E-06 -6.9804 0.66980E-07 -7.1741 0.64019E+00 -0.1937
10 Fe++ 0.18569E-10 -10.7312 0.11892E-10 -10.9248 0.64040E+00 -0.1935
11 Na+ 0.51979E-03 -3.2842 0.45821E-03 -3.3389 0.88154E+00 -0.0548
12 HSiO3- 0.10851E-06 -6.9645 0.95675E-07 -7.0192 0.88173E+00 -0.0547
13 Ca(HSiO3)+ 0.24494E-08 -8.6109 0.21605E-08 -8.6654 0.88209E+00 -0.0545
14 Mg(HSiO3)+ 0.13192E-12 -12.8797 0.11636E-12 -12.9342 0.88209E+00 -0.0545
15 NaHSiO3,aq 0.29629E-08 -8.5283 0.29629E-08 -8.5283 0.10000E+01 0.0000
16 CH4,aq 0.59755E-05 -5.2236 0.59687E-05 -5.2241 0.99887E+00 -0.0005
26 CaCl+ 0.25174E-06 -6.5990 0.22206E-06 -6.6535 0.88209E+00 -0.0545
27 CaCl2,aq 0.19421E-10 -10.7117 0.19421E-10 -10.7117 0.10000E+01 0.0000
28 CaOH+ 0.23475E-03 -3.6294 0.20707E-03 -3.6839 0.88209E+00 -0.0545
30 HCl,aq 0.60512E-16 -16.2182 0.60512E-16 -16.2182 0.10000E+01 0.0000
35 FeCl+ 0.18344E-14 -14.7365 0.16181E-14 -14.7910 0.88209E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41925E-08 -8.3775 0.36981E-08 -8.4320 0.88209E+00 -0.0545
40 HFeO2- 0.22092E-04 -4.6558 0.19479E-04 -4.7104 0.88173E+00 -0.0547
41 FeO+ 0.60311E-18 -18.2196 0.53200E-18 -18.2741 0.88209E+00 -0.0545
43 FeO2- 0.26141E-10 -10.5827 0.23050E-10 -10.6373 0.88173E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77915E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10950E-10 -10.9606 0.96591E-11 -11.0151 0.88209E+00 -0.0545
49 MgOH+ 0.10066E-06 -6.9972 0.88790E-07 -7.0516 0.88209E+00 -0.0545
50 NaCl,aq 0.15061E-07 -7.8222 0.15061E-07 -7.8222 0.10000E+01 0.0000
51 NaOH,aq 0.18367E-05 -5.7360 0.18367E-05 -5.7360 0.10000E+01 0.0000
53 OH- 0.73933E-02 -2.1312 0.65179E-02 -2.1859 0.88160E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4240E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1766170E-11 -.9644265E-02 -.9717795E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999631E+06 0.0000
3 Cl- 0.2236762E-03 0.2239431E-03 0.7936967E+01 8.1006
4 SO4-- 0.2717964E-30 -.1953848E-02 -.1876310E+03 -7.1461
5 HCO3- 0.7070769E-25 0.5975483E-05 0.3644930E+00 -13.3994
6 HS- 0.1475846E-04 0.1968607E-02 0.6508536E+02 6.9201
7 H4SiO4 0.1036664E-08 0.1149566E-06 0.1104563E-01 -8.9844
8 Ca++ 0.3449403E-02 0.3684404E-02 0.1476173E+03 20.9560
9 Mg++ 0.1046240E-06 0.2052933E-06 0.4989527E-02 16.4373
10 Fe++ 0.1856874E-10 0.2211546E-04 0.1234695E+01 12.6866
11 Na+ 0.5197894E-03 0.5216441E-03 0.1198874E+02 8.4667
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2297879E+01 -.9515616E-02 -.2283908E+01 -.4455616E-02
2 H2O 0.5531999E+02 0.5478307E+02 0.5190218E+00 0.1790460E-01
3 Cl- 0.2209558E-03 0.2209558E-03 0.2751606E-24 0.0000000E+00
4 SO4-- 0.1945224E-02 -.1927785E-02 0.8335799E-02 -.4462790E-02
5 HCO3- 0.1307000E-04 0.5895773E-05 0.0000000E+00 0.7174227E-05
6 HS- -.1206754E-02 0.1942347E-02 -.7611891E-02 0.4462790E-02
7 H4SiO4 0.6685762E+00 0.1134231E-06 0.6685761E+00 0.0000000E+00
8 Ca++ 0.9803950E-02 0.3635256E-02 0.6168694E-02 0.0000000E+00
9 Mg++ 0.1041618E+01 0.2025548E-06 0.1041618E+01 0.0000000E+00
10 Fe++ 0.9871909E-01 0.2182045E-04 0.9869727E-01 0.0000000E+00
11 Na+ 0.5146857E-03 0.5146857E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.986970E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 91.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7496E-04 -4.125 0.1350E-02 -2.870 3.603 0.1275
CO2,gas 0.9515E-32 -32.022 0.4188E-30 -30.378 0.1118E-26 0.2898E-28
CH4,gas 0.7174E-05 -5.144 0.1151E-03 -3.939 0.3071 0.2206E-01
H2,gas 0.1782E-01 -1.749 0.3600E-01 -1.444 96.09 44.47
H2S,gas 0.3132E-11 -11.504 0.1067E-09 -9.972 0.2849E-06 0.7236E-08
S2,gas 0.1853E-47 -47.732 0.1188E-45 -45.925 0.3171E-42 0.4593E-44
CO,gas 0.3539E-34 -34.451 0.9912E-33 -33.004 0.2646E-29 0.8772E-31
SO3,gas 0.1019E-80 -80.992 0.8161E-79 -79.088 0.2178E-75 0.2527E-77
SO2,gas 0.1425E-50 -50.846 0.9126E-49 -49.040 0.2436E-45 0.3531E-47
HCl,gas 0.2752E-24 -24.560 0.1003E-22 -22.999 0.2678E-19 0.6821E-21
andradite 0.2056E-02 -2.687 1.045 0.019 1.015 0.2715
brucite 0.4801E-01 -1.319 2.800 0.447 2.720 1.183
lizardite 0.3312 -0.480 91.78 1.963 89.17 35.26
magnetite 0.3129E-01 -1.505 7.243 0.860 7.037 1.393
troilite-low 0.7239E-03 -3.140 0.6364E-01 -1.196 0.6182E-01 0.1316E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509
CO2,gas 0.5314E-30 0.5314E-29 1.1936 -29.198
CH4,gas 0.4007E-03 0.4007E-02 1.2465 -2.301
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1976E-32 0.1976E-31 1.0000 -31.704
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1537E-22 0.1537E-21 1.0000 -21.813
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003437 %
Solid products produced: Mass = 102.930936 g Volume = 38.119055 cm3
Porosity: -1.3815% V(tot) - V(min): -.51945E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 91.4990000 g log = 1.9614
Original solution: 999.9993000 g
Original solution / Rock added: 10.93 (Water/Rock Ratio), log = 1.0386
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 91.4990000 g
New total amount of reactant added: 92.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4282E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 92.4990000
Water: Moles liquid = 0.5476E+02 kg liquid = 0.9865E+00
Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999
Stoichiometric ionic strength = .4865060E-02 Osmotic coef. = 0.9506
True ionic strength = .1110455E-01
Chg. balance for total moles = -.4282E-13 Max. difference allowed = 0.2219E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17659E-11 -11.7530 0.15641E-11 -11.8057 0.88573E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22463E-03 -3.6485 0.19806E-03 -3.7032 0.88173E+00 -0.0547
4 SO4-- 0.27188E-30 -30.5656 0.17486E-30 -30.7573 0.64314E+00 -0.1917
5 HCO3- 0.70119E-25 -25.1542 0.61849E-25 -25.2087 0.88206E+00 -0.0545
6 HS- 0.14761E-04 -4.8309 0.13015E-04 -4.8855 0.88176E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34485E-02 -2.4624 0.22109E-02 -2.6554 0.64112E+00 -0.1931
9 Mg++ 0.10460E-06 -6.9805 0.66960E-07 -7.1742 0.64018E+00 -0.1937
10 Fe++ 0.18564E-10 -10.7313 0.11888E-10 -10.9249 0.64039E+00 -0.1936
11 Na+ 0.52378E-03 -3.2809 0.46173E-03 -3.3356 0.88153E+00 -0.0548
12 HSiO3- 0.10852E-06 -6.9645 0.95689E-07 -7.0191 0.88173E+00 -0.0547
13 Ca(HSiO3)+ 0.24490E-08 -8.6110 0.21602E-08 -8.6655 0.88209E+00 -0.0545
14 Mg(HSiO3)+ 0.13190E-12 -12.8798 0.11635E-12 -12.9343 0.88209E+00 -0.0545
15 NaHSiO3,aq 0.29861E-08 -8.5249 0.29861E-08 -8.5249 0.10000E+01 0.0000
16 CH4,aq 0.59249E-05 -5.2273 0.59182E-05 -5.2278 0.99887E+00 -0.0005
26 CaCl+ 0.25274E-06 -6.5973 0.22294E-06 -6.6518 0.88209E+00 -0.0545
27 CaCl2,aq 0.19581E-10 -10.7082 0.19581E-10 -10.7082 0.10000E+01 0.0000
28 CaOH+ 0.23471E-03 -3.6295 0.20704E-03 -3.6839 0.88209E+00 -0.0545
30 HCl,aq 0.60760E-16 -16.2164 0.60760E-16 -16.2164 0.10000E+01 0.0000
35 FeCl+ 0.18417E-14 -14.7348 0.16245E-14 -14.7893 0.88209E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41919E-08 -8.3776 0.36976E-08 -8.4321 0.88209E+00 -0.0545
40 HFeO2- 0.22095E-04 -4.6557 0.19482E-04 -4.7104 0.88173E+00 -0.0547
41 FeO+ 0.60302E-18 -18.2197 0.53192E-18 -18.2742 0.88209E+00 -0.0545
43 FeO2- 0.26145E-10 -10.5826 0.23053E-10 -10.6373 0.88173E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77915E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.10994E-10 -10.9589 0.96973E-11 -11.0133 0.88209E+00 -0.0545
49 MgOH+ 0.10064E-06 -6.9972 0.88777E-07 -7.0517 0.88209E+00 -0.0545
50 NaCl,aq 0.15241E-07 -7.8170 0.15241E-07 -7.8170 0.10000E+01 0.0000
51 NaOH,aq 0.18510E-05 -5.7326 0.18510E-05 -5.7326 0.10000E+01 0.0000
53 OH- 0.73944E-02 -2.1311 0.65189E-02 -2.1858 0.88160E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4394E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1765920E-11 -.9645380E-02 -.9718917E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999630E+06 0.0000
3 Cl- 0.2246274E-03 0.2248954E-03 0.7970718E+01 8.1025
4 SO4-- 0.2718769E-30 -.1953804E-02 -.1876268E+03 -7.1459
5 HCO3- 0.7011903E-25 0.5924922E-05 0.3614089E+00 -13.4029
6 HS- 0.1476068E-04 0.1968565E-02 0.6508399E+02 6.9202
7 H4SiO4 0.1036664E-08 0.1149958E-06 0.1104940E-01 -8.9844
8 Ca++ 0.3448460E-02 0.3683430E-02 0.1475782E+03 20.9560
9 Mg++ 0.1045954E-06 0.2052505E-06 0.4988487E-02 16.4373
10 Fe++ 0.1856368E-10 0.2211882E-04 0.1234882E+01 12.6866
11 Na+ 0.5237803E-03 0.5256496E-03 0.1208079E+02 8.4701
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2322993E+01 -.9515314E-02 -.2308951E+01 -.4527185E-02
2 H2O 0.5531794E+02 0.5477499E+02 0.5247562E+00 0.1819213E-01
3 Cl- 0.2218627E-03 0.2218627E-03 0.2807259E-24 0.0000000E+00
4 SO4-- 0.1966205E-02 -.1927458E-02 0.8428073E-02 -.4534410E-02
5 HCO3- 0.1307000E-04 0.5845026E-05 0.0000000E+00 0.7224974E-05
6 HS- -.1219943E-02 0.1942019E-02 -.7696372E-02 0.4534410E-02
7 H4SiO4 0.6758832E+00 0.1134451E-06 0.6758831E+00 0.0000000E+00
8 Ca++ 0.9910940E-02 0.3633759E-02 0.6277181E-02 0.0000000E+00
9 Mg++ 0.1053002E+01 0.2024827E-06 0.1053002E+01 0.0000000E+00
10 Fe++ 0.9979800E-01 0.2182055E-04 0.9977618E-01 0.0000000E+00
11 Na+ 0.5185613E-03 0.5185613E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3331E-15 Mass of aqueous solution: 0.986824E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 92.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7616E-04 -4.118 0.1372E-02 -2.863 3.603 0.1296
CO2,gas 0.9582E-32 -32.019 0.4217E-30 -30.375 0.1108E-26 0.2920E-28
CH4,gas 0.7225E-05 -5.141 0.1159E-03 -3.936 0.3044 0.2223E-01
H2,gas 0.1811E-01 -1.742 0.3658E-01 -1.437 96.09 45.18
H2S,gas 0.3182E-11 -11.497 0.1084E-09 -9.965 0.2849E-06 0.7352E-08
S2,gas 0.1882E-47 -47.725 0.1207E-45 -45.918 0.3171E-42 0.4666E-44
CO,gas 0.3565E-34 -34.448 0.9986E-33 -33.001 0.2623E-29 0.8838E-31
SO3,gas 0.1036E-80 -80.985 0.8292E-79 -79.081 0.2178E-75 0.2567E-77
SO2,gas 0.1447E-50 -50.839 0.9272E-49 -49.033 0.2436E-45 0.3588E-47
HCl,gas 0.2807E-24 -24.552 0.1024E-22 -22.990 0.2689E-19 0.6959E-21
andradite 0.2092E-02 -2.679 1.063 0.027 1.022 0.2763
brucite 0.4859E-01 -1.313 2.834 0.452 2.724 1.197
lizardite 0.3348 -0.475 92.78 1.967 89.16 35.64
magnetite 0.3162E-01 -1.500 7.320 0.865 7.035 1.408
troilite-low 0.7317E-03 -3.136 0.6432E-01 -1.192 0.6181E-01 0.1330E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509
CO2,gas 0.5267E-30 0.5267E-29 1.1941 -29.201
CH4,gas 0.3971E-03 0.3971E-02 1.2470 -2.305
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1960E-32 0.1960E-31 1.0000 -31.708
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1543E-22 0.1543E-21 1.0000 -21.812
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003489 %
Solid products produced: Mass = 104.058641 g Volume = 38.536397 cm3
Porosity: -1.4126% V(tot) - V(min): -.53680E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 92.4990000 g log = 1.9661
Original solution: 999.9993000 g
Original solution / Rock added: 10.81 (Water/Rock Ratio), log = 1.0339
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.48469E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 92.4990000 g
New total amount of reactant added: 93.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4235E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 93.4990000
Water: Moles liquid = 0.5475E+02 kg liquid = 0.9864E+00
Moles total = 0.5532E+02 kg total = 0.9965E+00 Activity = 0.9999
Stoichiometric ionic strength = .4865637E-02 Osmotic coef. = 0.9506
True ionic strength = .1110568E-01
Chg. balance for total moles = -.4235E-13 Max. difference allowed = 0.2228E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17657E-11 -11.7531 0.15639E-11 -11.8058 0.88573E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22558E-03 -3.6467 0.19890E-03 -3.7014 0.88172E+00 -0.0547
4 SO4-- 0.27196E-30 -30.5655 0.17490E-30 -30.7572 0.64313E+00 -0.1917
5 HCO3- 0.69541E-25 -25.1578 0.61339E-25 -25.2123 0.88206E+00 -0.0545
6 HS- 0.14763E-04 -4.8308 0.13017E-04 -4.8855 0.88175E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34475E-02 -2.4625 0.22102E-02 -2.6556 0.64111E+00 -0.1931
9 Mg++ 0.10457E-06 -6.9806 0.66941E-07 -7.1743 0.64017E+00 -0.1937
10 Fe++ 0.18559E-10 -10.7315 0.11885E-10 -10.9250 0.64038E+00 -0.1936
11 Na+ 0.52777E-03 -3.2776 0.46525E-03 -3.3323 0.88153E+00 -0.0548
12 HSiO3- 0.10854E-06 -6.9644 0.95703E-07 -7.0191 0.88172E+00 -0.0547
13 Ca(HSiO3)+ 0.24487E-08 -8.6111 0.21599E-08 -8.6656 0.88208E+00 -0.0545
14 Mg(HSiO3)+ 0.13188E-12 -12.8798 0.11633E-12 -12.9343 0.88208E+00 -0.0545
15 NaHSiO3,aq 0.30093E-08 -8.5215 0.30093E-08 -8.5215 0.10000E+01 0.0000
16 CH4,aq 0.58752E-05 -5.2310 0.58686E-05 -5.2315 0.99887E+00 -0.0005
26 CaCl+ 0.25374E-06 -6.5956 0.22382E-06 -6.6501 0.88208E+00 -0.0545
27 CaCl2,aq 0.19741E-10 -10.7046 0.19741E-10 -10.7046 0.10000E+01 0.0000
28 CaOH+ 0.23468E-03 -3.6295 0.20701E-03 -3.6840 0.88208E+00 -0.0545
30 HCl,aq 0.61008E-16 -16.2146 0.61008E-16 -16.2146 0.10000E+01 0.0000
35 FeCl+ 0.18489E-14 -14.7331 0.16309E-14 -14.7876 0.88208E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41913E-08 -8.3777 0.36971E-08 -8.4321 0.88208E+00 -0.0545
40 HFeO2- 0.22099E-04 -4.6556 0.19485E-04 -4.7103 0.88172E+00 -0.0547
41 FeO+ 0.60294E-18 -18.2197 0.53184E-18 -18.2742 0.88208E+00 -0.0545
43 FeO2- 0.26149E-10 -10.5825 0.23056E-10 -10.6372 0.88172E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77915E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11037E-10 -10.9572 0.97355E-11 -11.0116 0.88208E+00 -0.0545
49 MgOH+ 0.10063E-06 -6.9973 0.88764E-07 -7.0518 0.88208E+00 -0.0545
50 NaCl,aq 0.15422E-07 -7.8119 0.15422E-07 -7.8119 0.10000E+01 0.0000
51 NaOH,aq 0.18654E-05 -5.7292 0.18654E-05 -5.7292 0.10000E+01 0.0000
53 OH- 0.73955E-02 -2.1310 0.65198E-02 -2.1858 0.88159E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4275E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1765670E-11 -.9646496E-02 -.9720041E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999629E+06 0.0000
3 Cl- 0.2255788E-03 0.2258480E-03 0.8004479E+01 8.1044
4 SO4-- 0.2719575E-30 -.1953762E-02 -.1876226E+03 -7.1456
5 HCO3- 0.6954051E-25 0.5875230E-05 0.3583777E+00 -13.4065
6 HS- 0.1476289E-04 0.1968525E-02 0.6508263E+02 6.9203
7 H4SiO4 0.1036664E-08 0.1150350E-06 0.1105317E-01 -8.9844
8 Ca++ 0.3447517E-02 0.3682455E-02 0.1475392E+03 20.9560
9 Mg++ 0.1045668E-06 0.2052077E-06 0.4987446E-02 16.4373
10 Fe++ 0.1855862E-10 0.2212218E-04 0.1235070E+01 12.6866
11 Na+ 0.5277724E-03 0.5296563E-03 0.1217287E+02 8.4735
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2348107E+01 -.9515012E-02 -.2333993E+01 -.4598754E-02
2 H2O 0.5531589E+02 0.5476692E+02 0.5304906E+00 0.1847966E-01
3 Cl- 0.2227696E-03 0.2227696E-03 0.2863274E-24 0.0000000E+00
4 SO4-- 0.1987186E-02 -.1927131E-02 0.8520346E-02 -.4606029E-02
5 HCO3- 0.1307000E-04 0.5795149E-05 0.0000000E+00 0.7274851E-05
6 HS- -.1233131E-02 0.1941693E-02 -.7780853E-02 0.4606029E-02
7 H4SiO4 0.6831901E+00 0.1134671E-06 0.6831900E+00 0.0000000E+00
8 Ca++ 0.1001793E-01 0.3632262E-02 0.6385668E-02 0.0000000E+00
9 Mg++ 0.1064386E+01 0.2024107E-06 0.1064386E+01 0.0000000E+00
10 Fe++ 0.1008769E+00 0.2182065E-04 0.1008551E+00 0.0000000E+00
11 Na+ 0.5224369E-03 0.5224369E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.7494E-15 Mass of aqueous solution: 0.986679E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 93.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7737E-04 -4.111 0.1393E-02 -2.856 3.604 0.1316
CO2,gas 0.9648E-32 -32.016 0.4246E-30 -30.372 0.1098E-26 0.2941E-28
CH4,gas 0.7275E-05 -5.138 0.1167E-03 -3.933 0.3018 0.2239E-01
H2,gas 0.1840E-01 -1.735 0.3716E-01 -1.430 96.09 45.90
H2S,gas 0.3232E-11 -11.490 0.1102E-09 -9.958 0.2849E-06 0.7468E-08
S2,gas 0.1912E-47 -47.718 0.1226E-45 -45.911 0.3171E-42 0.4740E-44
CO,gas 0.3591E-34 -34.445 0.1006E-32 -32.997 0.2601E-29 0.8902E-31
SO3,gas 0.1052E-80 -80.978 0.8423E-79 -79.075 0.2178E-75 0.2608E-77
SO2,gas 0.1470E-50 -50.833 0.9418E-49 -49.026 0.2436E-45 0.3645E-47
HCl,gas 0.2863E-24 -24.543 0.1044E-22 -22.981 0.2700E-19 0.7098E-21
andradite 0.2129E-02 -2.672 1.082 0.034 1.028 0.2810
brucite 0.4918E-01 -1.308 2.869 0.458 2.727 1.211
lizardite 0.3384 -0.471 93.77 1.972 89.15 36.03
magnetite 0.3195E-01 -1.495 7.397 0.869 7.032 1.423
troilite-low 0.7395E-03 -3.131 0.6501E-01 -1.187 0.6180E-01 0.1344E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509
CO2,gas 0.5221E-30 0.5221E-29 1.1946 -29.205
CH4,gas 0.3937E-03 0.3937E-02 1.2474 -2.309
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1943E-32 0.1943E-31 1.0000 -31.711
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1549E-22 0.1549E-21 1.0000 -21.810
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003541 %
Solid products produced: Mass = 105.186346 g Volume = 38.953739 cm3
Porosity: -1.4431% V(tot) - V(min): -.55414E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 93.4990000 g log = 1.9708
Original solution: 999.9993000 g
Original solution / Rock added: 10.70 (Water/Rock Ratio), log = 1.0292
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.10300E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 93.4990000 g
New total amount of reactant added: 94.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4276E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 94.4990000
Water: Moles liquid = 0.5474E+02 kg liquid = 0.9862E+00
Moles total = 0.5531E+02 kg total = 0.9965E+00 Activity = 0.9999
Stoichiometric ionic strength = .4866214E-02 Osmotic coef. = 0.9506
True ionic strength = .1110681E-01
Chg. balance for total moles = -.4276E-13 Max. difference allowed = 0.2237E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17654E-11 -11.7532 0.15637E-11 -11.8059 0.88573E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22653E-03 -3.6449 0.19974E-03 -3.6995 0.88172E+00 -0.0547
4 SO4-- 0.27204E-30 -30.5654 0.17495E-30 -30.7571 0.64312E+00 -0.1917
5 HCO3- 0.68972E-25 -25.1613 0.60837E-25 -25.2158 0.88205E+00 -0.0545
6 HS- 0.14765E-04 -4.8308 0.13019E-04 -4.8854 0.88175E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34466E-02 -2.4626 0.22096E-02 -2.6557 0.64110E+00 -0.1931
9 Mg++ 0.10454E-06 -6.9807 0.66921E-07 -7.1744 0.64016E+00 -0.1937
10 Fe++ 0.18554E-10 -10.7316 0.11881E-10 -10.9251 0.64037E+00 -0.1936
11 Na+ 0.53177E-03 -3.2743 0.46876E-03 -3.3290 0.88152E+00 -0.0548
12 HSiO3- 0.10856E-06 -6.9643 0.95717E-07 -7.0190 0.88172E+00 -0.0547
13 Ca(HSiO3)+ 0.24483E-08 -8.6111 0.21596E-08 -8.6656 0.88208E+00 -0.0545
14 Mg(HSiO3)+ 0.13186E-12 -12.8799 0.11631E-12 -12.9344 0.88208E+00 -0.0545
15 NaHSiO3,aq 0.30325E-08 -8.5182 0.30325E-08 -8.5182 0.10000E+01 0.0000
16 CH4,aq 0.58264E-05 -5.2346 0.58198E-05 -5.2351 0.99887E+00 -0.0005
26 CaCl+ 0.25473E-06 -6.5939 0.22469E-06 -6.6484 0.88208E+00 -0.0545
27 CaCl2,aq 0.19902E-10 -10.7011 0.19902E-10 -10.7011 0.10000E+01 0.0000
28 CaOH+ 0.23465E-03 -3.6296 0.20698E-03 -3.6841 0.88208E+00 -0.0545
30 HCl,aq 0.61256E-16 -16.2129 0.61256E-16 -16.2129 0.10000E+01 0.0000
35 FeCl+ 0.18562E-14 -14.7314 0.16373E-14 -14.7859 0.88208E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41907E-08 -8.3777 0.36965E-08 -8.4322 0.88208E+00 -0.0545
40 HFeO2- 0.22102E-04 -4.6556 0.19488E-04 -4.7102 0.88172E+00 -0.0547
41 FeO+ 0.60285E-18 -18.2198 0.53176E-18 -18.2743 0.88208E+00 -0.0545
43 FeO2- 0.26153E-10 -10.5825 0.23060E-10 -10.6371 0.88172E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77916E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11080E-10 -10.9555 0.97736E-11 -11.0099 0.88208E+00 -0.0545
49 MgOH+ 0.10062E-06 -6.9973 0.88751E-07 -7.0518 0.88208E+00 -0.0545
50 NaCl,aq 0.15604E-07 -7.8068 0.15604E-07 -7.8068 0.10000E+01 0.0000
51 NaOH,aq 0.18798E-05 -5.7259 0.18798E-05 -5.7259 0.10000E+01 0.0000
53 OH- 0.73966E-02 -2.1310 0.65208E-02 -2.1857 0.88159E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4258E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1765419E-11 -.9647612E-02 -.9721164E+01 0.0000
2 H2O 0.1000000E+01 0.5552372E+02 0.9999628E+06 0.0000
3 Cl- 0.2265305E-03 0.2268009E-03 0.8038250E+01 8.1063
4 SO4-- 0.2720383E-30 -.1953719E-02 -.1876185E+03 -7.1454
5 HCO3- 0.6897185E-25 0.5826382E-05 0.3553980E+00 -13.4100
6 HS- 0.1476511E-04 0.1968485E-02 0.6508131E+02 6.9204
7 H4SiO4 0.1036664E-08 0.1150743E-06 0.1105694E-01 -8.9844
8 Ca++ 0.3446575E-02 0.3681480E-02 0.1475001E+03 20.9560
9 Mg++ 0.1045381E-06 0.2051649E-06 0.4986404E-02 16.4373
10 Fe++ 0.1855356E-10 0.2212555E-04 0.1235258E+01 12.6866
11 Na+ 0.5317657E-03 0.5336641E-03 0.1226498E+02 8.4768
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2373221E+01 -.9514710E-02 -.2359036E+01 -.4670323E-02
2 H2O 0.5531384E+02 0.5475885E+02 0.5362250E+00 0.1876719E-01
3 Cl- 0.2236766E-03 0.2236766E-03 0.2919652E-24 0.0000000E+00
4 SO4-- 0.2008167E-02 -.1926806E-02 0.8612619E-02 -.4677647E-02
5 HCO3- 0.1307000E-04 0.5746120E-05 0.0000000E+00 0.7323880E-05
6 HS- -.1246320E-02 0.1941367E-02 -.7865335E-02 0.4677647E-02
7 H4SiO4 0.6904970E+00 0.1134891E-06 0.6904969E+00 0.0000000E+00
8 Ca++ 0.1012492E-01 0.3630765E-02 0.6494155E-02 0.0000000E+00
9 Mg++ 0.1075770E+01 0.2023386E-06 0.1075770E+01 0.0000000E+00
10 Fe++ 0.1019558E+00 0.2182075E-04 0.1019340E+00 0.0000000E+00
11 Na+ 0.5263125E-03 0.5263125E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.986534E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 94.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7858E-04 -4.105 0.1415E-02 -2.849 3.604 0.1336
CO2,gas 0.9713E-32 -32.013 0.4275E-30 -30.369 0.1089E-26 0.2962E-28
CH4,gas 0.7324E-05 -5.135 0.1175E-03 -3.930 0.2992 0.2255E-01
H2,gas 0.1868E-01 -1.729 0.3774E-01 -1.423 96.10 46.61
H2S,gas 0.3283E-11 -11.484 0.1119E-09 -9.951 0.2849E-06 0.7584E-08
S2,gas 0.1942E-47 -47.712 0.1245E-45 -45.905 0.3171E-42 0.4814E-44
CO,gas 0.3617E-34 -34.442 0.1013E-32 -32.994 0.2580E-29 0.8965E-31
SO3,gas 0.1068E-80 -80.971 0.8554E-79 -79.068 0.2178E-75 0.2648E-77
SO2,gas 0.1493E-50 -50.826 0.9565E-49 -49.019 0.2436E-45 0.3701E-47
HCl,gas 0.2920E-24 -24.535 0.1065E-22 -22.973 0.2711E-19 0.7238E-21
andradite 0.2165E-02 -2.665 1.100 0.041 1.035 0.2858
brucite 0.4977E-01 -1.303 2.903 0.463 2.730 1.226
lizardite 0.3420 -0.466 94.77 1.977 89.14 36.41
magnetite 0.3229E-01 -1.491 7.474 0.874 7.030 1.437
troilite-low 0.7473E-03 -3.127 0.6569E-01 -1.183 0.6179E-01 0.1359E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509
CO2,gas 0.5176E-30 0.5176E-29 1.1950 -29.209
CH4,gas 0.3902E-03 0.3902E-02 1.2479 -2.312
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1927E-32 0.1927E-31 1.0000 -31.715
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1556E-22 0.1556E-21 1.0000 -21.808
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003593 %
Solid products produced: Mass = 106.314051 g Volume = 39.371081 cm3
Porosity: -1.4729% V(tot) - V(min): -.57148E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 94.4990000 g log = 1.9754
Original solution: 999.9993000 g
Original solution / Rock added: 10.58 (Water/Rock Ratio), log = 1.0246
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.84821E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.00000E+00
23 brucite 16.44 16.44 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 94.4990000 g
New total amount of reactant added: 95.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4274E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 95.4990000
Water: Moles liquid = 0.5474E+02 kg liquid = 0.9861E+00
Moles total = 0.5531E+02 kg total = 0.9965E+00 Activity = 0.9999
Stoichiometric ionic strength = .4866791E-02 Osmotic coef. = 0.9506
True ionic strength = .1110795E-01
Chg. balance for total moles = -.4274E-13 Max. difference allowed = 0.2246E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17652E-11 -11.7532 0.15634E-11 -11.8059 0.88572E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22748E-03 -3.6431 0.20057E-03 -3.6977 0.88172E+00 -0.0547
4 SO4-- 0.27212E-30 -30.5652 0.17500E-30 -30.7570 0.64311E+00 -0.1917
5 HCO3- 0.68413E-25 -25.1649 0.60343E-25 -25.2194 0.88205E+00 -0.0545
6 HS- 0.14767E-04 -4.8307 0.13021E-04 -4.8854 0.88174E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34456E-02 -2.4627 0.22090E-02 -2.6558 0.64109E+00 -0.1931
9 Mg++ 0.10451E-06 -6.9808 0.66901E-07 -7.1746 0.64015E+00 -0.1937
10 Fe++ 0.18548E-10 -10.7317 0.11878E-10 -10.9253 0.64036E+00 -0.1936
11 Na+ 0.53576E-03 -3.2710 0.47228E-03 -3.3258 0.88152E+00 -0.0548
12 HSiO3- 0.10857E-06 -6.9643 0.95731E-07 -7.0189 0.88172E+00 -0.0547
13 Ca(HSiO3)+ 0.24480E-08 -8.6112 0.21593E-08 -8.6657 0.88207E+00 -0.0545
14 Mg(HSiO3)+ 0.13184E-12 -12.8799 0.11629E-12 -12.9344 0.88207E+00 -0.0545
15 NaHSiO3,aq 0.30557E-08 -8.5149 0.30557E-08 -8.5149 0.10000E+01 0.0000
16 CH4,aq 0.57784E-05 -5.2382 0.57718E-05 -5.2387 0.99887E+00 -0.0005
26 CaCl+ 0.25573E-06 -6.5922 0.22557E-06 -6.6467 0.88207E+00 -0.0545
27 CaCl2,aq 0.20064E-10 -10.6976 0.20064E-10 -10.6976 0.10000E+01 0.0000
28 CaOH+ 0.23461E-03 -3.6296 0.20695E-03 -3.6841 0.88207E+00 -0.0545
30 HCl,aq 0.61504E-16 -16.2111 0.61504E-16 -16.2111 0.10000E+01 0.0000
35 FeCl+ 0.18635E-14 -14.7297 0.16437E-14 -14.7842 0.88207E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41901E-08 -8.3778 0.36960E-08 -8.4323 0.88207E+00 -0.0545
40 HFeO2- 0.22105E-04 -4.6555 0.19491E-04 -4.7102 0.88172E+00 -0.0547
41 FeO+ 0.60276E-18 -18.2199 0.53168E-18 -18.2743 0.88207E+00 -0.0545
43 FeO2- 0.26157E-10 -10.5824 0.23063E-10 -10.6371 0.88172E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77916E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11124E-10 -10.9538 0.98118E-11 -11.0083 0.88207E+00 -0.0545
49 MgOH+ 0.10060E-06 -6.9974 0.88738E-07 -7.0519 0.88207E+00 -0.0545
50 NaCl,aq 0.15787E-07 -7.8017 0.15787E-07 -7.8017 0.10000E+01 0.0000
51 NaOH,aq 0.18942E-05 -5.7226 0.18942E-05 -5.7226 0.10000E+01 0.0000
53 OH- 0.73977E-02 -2.1309 0.65217E-02 -2.1856 0.88158E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4254E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1765169E-11 -.9648729E-02 -.9722289E+01 0.0000
2 H2O 0.1000000E+01 0.5552373E+02 0.9999628E+06 0.0000
3 Cl- 0.2274825E-03 0.2277541E-03 0.8072031E+01 8.1082
4 SO4-- 0.2721192E-30 -.1953678E-02 -.1876145E+03 -7.1451
5 HCO3- 0.6841280E-25 0.5778358E-05 0.3524686E+00 -13.4135
6 HS- 0.1476732E-04 0.1968445E-02 0.6508000E+02 6.9206
7 H4SiO4 0.1036664E-08 0.1151136E-06 0.1106072E-01 -8.9844
8 Ca++ 0.3445632E-02 0.3680505E-02 0.1474610E+03 20.9560
9 Mg++ 0.1045095E-06 0.2051221E-06 0.4985363E-02 16.4373
10 Fe++ 0.1854850E-10 0.2212891E-04 0.1235446E+01 12.6866
11 Na+ 0.5357601E-03 0.5376731E-03 0.1235712E+02 8.4801
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2398335E+01 -.9514408E-02 -.2384078E+01 -.4741892E-02
2 H2O 0.5531179E+02 0.5475078E+02 0.5419594E+00 0.1905473E-01
3 Cl- 0.2245835E-03 0.2245835E-03 0.2976391E-24 0.0000000E+00
4 SO4-- 0.2029147E-02 -.1926481E-02 0.8704892E-02 -.4749265E-02
5 HCO3- 0.1307000E-04 0.5697917E-05 0.0000000E+00 0.7372083E-05
6 HS- -.1259509E-02 0.1941043E-02 -.7949816E-02 0.4749265E-02
7 H4SiO4 0.6978039E+00 0.1135111E-06 0.6978038E+00 0.0000000E+00
8 Ca++ 0.1023191E-01 0.3629268E-02 0.6602642E-02 0.0000000E+00
9 Mg++ 0.1087154E+01 0.2022665E-06 0.1087154E+01 0.0000000E+00
10 Fe++ 0.1030347E+00 0.2182085E-04 0.1030129E+00 0.0000000E+00
11 Na+ 0.5301881E-03 0.5301881E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.986388E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 95.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.7978E-04 -4.098 0.1437E-02 -2.843 3.604 0.1357
CO2,gas 0.9777E-32 -32.010 0.4303E-30 -30.366 0.1079E-26 0.2983E-28
CH4,gas 0.7372E-05 -5.132 0.1182E-03 -3.927 0.2966 0.2270E-01
H2,gas 0.1897E-01 -1.722 0.3831E-01 -1.417 96.10 47.33
H2S,gas 0.3333E-11 -11.477 0.1136E-09 -9.945 0.2849E-06 0.7701E-08
S2,gas 0.1972E-47 -47.705 0.1264E-45 -45.898 0.3171E-42 0.4887E-44
CO,gas 0.3642E-34 -34.439 0.1020E-32 -32.991 0.2558E-29 0.9027E-31
SO3,gas 0.1085E-80 -80.965 0.8685E-79 -79.061 0.2178E-75 0.2689E-77
SO2,gas 0.1516E-50 -50.819 0.9711E-49 -49.013 0.2436E-45 0.3758E-47
HCl,gas 0.2976E-24 -24.526 0.1085E-22 -22.964 0.2722E-19 0.7378E-21
andradite 0.2201E-02 -2.657 1.118 0.049 1.041 0.2906
brucite 0.5035E-01 -1.298 2.937 0.468 2.734 1.240
lizardite 0.3456 -0.461 95.77 1.981 89.14 36.79
magnetite 0.3262E-01 -1.487 7.551 0.878 7.028 1.452
troilite-low 0.7551E-03 -3.122 0.6637E-01 -1.178 0.6178E-01 0.1373E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7401 -1.509
CO2,gas 0.5131E-30 0.5131E-29 1.1955 -29.212
CH4,gas 0.3869E-03 0.3869E-02 1.2484 -2.316
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1911E-32 0.1911E-31 1.0000 -31.719
SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1562E-22 0.1562E-21 1.0000 -21.806
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003645 %
Solid products produced: Mass = 107.441756 g Volume = 39.788423 cm3
Porosity: -1.5021% V(tot) - V(min): -.58882E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 95.4990000 g log = 1.9800
Original solution: 999.9993000 g
Original solution / Rock added: 10.47 (Water/Rock Ratio), log = 1.0200
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 95.4990000 g
New total amount of reactant added: 96.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4226E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 96.4990000
Water: Moles liquid = 0.5473E+02 kg liquid = 0.9859E+00
Moles total = 0.5531E+02 kg total = 0.9964E+00 Activity = 0.9999
Stoichiometric ionic strength = .4867367E-02 Osmotic coef. = 0.9506
True ionic strength = .1110908E-01
Chg. balance for total moles = -.4226E-13 Max. difference allowed = 0.2255E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17649E-11 -11.7533 0.15632E-11 -11.8060 0.88572E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22843E-03 -3.6412 0.20141E-03 -3.6959 0.88171E+00 -0.0547
4 SO4-- 0.27220E-30 -30.5651 0.17505E-30 -30.7568 0.64310E+00 -0.1917
5 HCO3- 0.67863E-25 -25.1684 0.59858E-25 -25.2229 0.88204E+00 -0.0545
6 HS- 0.14770E-04 -4.8306 0.13023E-04 -4.8853 0.88174E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34447E-02 -2.4629 0.22083E-02 -2.6559 0.64108E+00 -0.1931
9 Mg++ 0.10448E-06 -6.9810 0.66882E-07 -7.1747 0.64013E+00 -0.1937
10 Fe++ 0.18543E-10 -10.7318 0.11874E-10 -10.9254 0.64034E+00 -0.1936
11 Na+ 0.53976E-03 -3.2678 0.47580E-03 -3.3226 0.88152E+00 -0.0548
12 HSiO3- 0.10859E-06 -6.9642 0.95745E-07 -7.0189 0.88171E+00 -0.0547
13 Ca(HSiO3)+ 0.24476E-08 -8.6113 0.21590E-08 -8.6658 0.88207E+00 -0.0545
14 Mg(HSiO3)+ 0.13182E-12 -12.8800 0.11628E-12 -12.9345 0.88207E+00 -0.0545
15 NaHSiO3,aq 0.30789E-08 -8.5116 0.30789E-08 -8.5116 0.10000E+01 0.0000
16 CH4,aq 0.57311E-05 -5.2418 0.57247E-05 -5.2422 0.99887E+00 -0.0005
26 CaCl+ 0.25672E-06 -6.5905 0.22645E-06 -6.6450 0.88207E+00 -0.0545
27 CaCl2,aq 0.20226E-10 -10.6941 0.20226E-10 -10.6941 0.10000E+01 0.0000
28 CaOH+ 0.23458E-03 -3.6297 0.20692E-03 -3.6842 0.88207E+00 -0.0545
30 HCl,aq 0.61752E-16 -16.2093 0.61752E-16 -16.2093 0.10000E+01 0.0000
35 FeCl+ 0.18707E-14 -14.7280 0.16501E-14 -14.7825 0.88207E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41895E-08 -8.3778 0.36955E-08 -8.4323 0.88207E+00 -0.0545
40 HFeO2- 0.22109E-04 -4.6554 0.19494E-04 -4.7101 0.88171E+00 -0.0547
41 FeO+ 0.60268E-18 -18.2199 0.53160E-18 -18.2744 0.88207E+00 -0.0545
43 FeO2- 0.26161E-10 -10.5823 0.23066E-10 -10.6370 0.88171E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77916E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11167E-10 -10.9521 0.98499E-11 -11.0066 0.88207E+00 -0.0545
49 MgOH+ 0.10059E-06 -6.9975 0.88725E-07 -7.0520 0.88207E+00 -0.0545
50 NaCl,aq 0.15971E-07 -7.7967 0.15971E-07 -7.7967 0.10000E+01 0.0000
51 NaOH,aq 0.19086E-05 -5.7193 0.19086E-05 -5.7193 0.10000E+01 0.0000
53 OH- 0.73989E-02 -2.1308 0.65227E-02 -2.1856 0.88158E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4414E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1764918E-11 -.9649846E-02 -.9723413E+01 0.0000
2 H2O 0.1000000E+01 0.5552373E+02 0.9999627E+06 0.0000
3 Cl- 0.2284347E-03 0.2287075E-03 0.8105822E+01 8.1101
4 SO4-- 0.2722002E-30 -.1953637E-02 -.1876106E+03 -7.1449
5 HCO3- 0.6786311E-25 0.5731136E-05 0.3495881E+00 -13.4169
6 HS- 0.1476954E-04 0.1968407E-02 0.6507872E+02 6.9207
7 H4SiO4 0.1036664E-08 0.1151529E-06 0.1106449E-01 -8.9844
8 Ca++ 0.3444689E-02 0.3679530E-02 0.1474219E+03 20.9560
9 Mg++ 0.1044809E-06 0.2050792E-06 0.4984322E-02 16.4373
10 Fe++ 0.1854344E-10 0.2213228E-04 0.1235634E+01 12.6866
11 Na+ 0.5397557E-03 0.5416833E-03 0.1244928E+02 8.4834
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2423448E+01 -.9514107E-02 -.2409121E+01 -.4813462E-02
2 H2O 0.5530974E+02 0.5474270E+02 0.5476938E+00 0.1934226E-01
3 Cl- 0.2254904E-03 0.2254904E-03 0.3033492E-24 0.0000000E+00
4 SO4-- 0.2050128E-02 -.1926156E-02 0.8797166E-02 -.4820881E-02
5 HCO3- 0.1307000E-04 0.5650519E-05 0.0000000E+00 0.7419481E-05
6 HS- -.1272698E-02 0.1940718E-02 -.8034297E-02 0.4820881E-02
7 H4SiO4 0.7051109E+00 0.1135331E-06 0.7051108E+00 0.0000000E+00
8 Ca++ 0.1033890E-01 0.3627772E-02 0.6711129E-02 0.0000000E+00
9 Mg++ 0.1098538E+01 0.2021945E-06 0.1098538E+01 0.0000000E+00
10 Fe++ 0.1041136E+00 0.2182096E-04 0.1040918E+00 0.0000000E+00
11 Na+ 0.5340637E-03 0.5340637E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.4718E-15 Mass of aqueous solution: 0.986243E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 96.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.8099E-04 -4.092 0.1459E-02 -2.836 3.604 0.1377
CO2,gas 0.9840E-32 -32.007 0.4330E-30 -30.363 0.1070E-26 0.3003E-28
CH4,gas 0.7419E-05 -5.130 0.1190E-03 -3.924 0.2941 0.2286E-01
H2,gas 0.1925E-01 -1.715 0.3889E-01 -1.410 96.10 48.04
H2S,gas 0.3383E-11 -11.471 0.1153E-09 -9.938 0.2849E-06 0.7817E-08
S2,gas 0.2001E-47 -47.699 0.1283E-45 -45.892 0.3171E-42 0.4961E-44
CO,gas 0.3666E-34 -34.436 0.1027E-32 -32.988 0.2538E-29 0.9089E-31
SO3,gas 0.1101E-80 -80.958 0.8816E-79 -79.055 0.2178E-75 0.2729E-77
SO2,gas 0.1539E-50 -50.813 0.9858E-49 -49.006 0.2436E-45 0.3815E-47
HCl,gas 0.3033E-24 -24.518 0.1106E-22 -22.956 0.2733E-19 0.7520E-21
andradite 0.2237E-02 -2.650 1.137 0.056 1.047 0.2954
brucite 0.5094E-01 -1.293 2.971 0.473 2.737 1.255
lizardite 0.3492 -0.457 96.77 1.986 89.13 37.17
magnetite 0.3295E-01 -1.482 7.628 0.882 7.026 1.467
troilite-low 0.7629E-03 -3.118 0.6706E-01 -1.174 0.6177E-01 0.1387E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7401 -1.509
CO2,gas 0.5087E-30 0.5087E-29 1.1959 -29.216
CH4,gas 0.3836E-03 0.3836E-02 1.2488 -2.320
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1896E-32 0.1896E-31 1.0000 -31.722
SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1568E-22 0.1568E-21 1.0000 -21.805
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003696 %
Solid products produced: Mass = 108.569461 g Volume = 40.205765 cm3
Porosity: -1.5307% V(tot) - V(min): -.60616E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 96.4990000 g log = 1.9845
Original solution: 999.9993000 g
Original solution / Rock added: 10.36 (Water/Rock Ratio), log = 1.0155
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10
4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 96.4990000 g
New total amount of reactant added: 97.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4313E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 97.4990000
Water: Moles liquid = 0.5472E+02 kg liquid = 0.9858E+00
Moles total = 0.5531E+02 kg total = 0.9964E+00 Activity = 0.9999
Stoichiometric ionic strength = .4867944E-02 Osmotic coef. = 0.9506
True ionic strength = .1111022E-01
Chg. balance for total moles = -.4313E-13 Max. difference allowed = 0.2264E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17647E-11 -11.7533 0.15630E-11 -11.8060 0.88571E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.22939E-03 -3.6394 0.20225E-03 -3.6941 0.88171E+00 -0.0547
4 SO4-- 0.27228E-30 -30.5650 0.17510E-30 -30.7567 0.64309E+00 -0.1917
5 HCO3- 0.67323E-25 -25.1718 0.59381E-25 -25.2264 0.88204E+00 -0.0545
6 HS- 0.14772E-04 -4.8306 0.13025E-04 -4.8852 0.88173E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34437E-02 -2.4630 0.22077E-02 -2.6561 0.64106E+00 -0.1931
9 Mg++ 0.10445E-06 -6.9811 0.66862E-07 -7.1748 0.64012E+00 -0.1937
10 Fe++ 0.18538E-10 -10.7319 0.11871E-10 -10.9255 0.64033E+00 -0.1936
11 Na+ 0.54375E-03 -3.2646 0.47932E-03 -3.3194 0.88151E+00 -0.0548
12 HSiO3- 0.10861E-06 -6.9641 0.95759E-07 -7.0188 0.88171E+00 -0.0547
13 Ca(HSiO3)+ 0.24473E-08 -8.6113 0.21587E-08 -8.6658 0.88207E+00 -0.0545
14 Mg(HSiO3)+ 0.13180E-12 -12.8801 0.11626E-12 -12.9346 0.88207E+00 -0.0545
15 NaHSiO3,aq 0.31021E-08 -8.5083 0.31021E-08 -8.5083 0.10000E+01 0.0000
16 CH4,aq 0.56847E-05 -5.2453 0.56783E-05 -5.2458 0.99887E+00 -0.0005
26 CaCl+ 0.25772E-06 -6.5889 0.22732E-06 -6.6434 0.88207E+00 -0.0545
27 CaCl2,aq 0.20389E-10 -10.6906 0.20389E-10 -10.6906 0.10000E+01 0.0000
28 CaOH+ 0.23455E-03 -3.6298 0.20689E-03 -3.6843 0.88207E+00 -0.0545
30 HCl,aq 0.62000E-16 -16.2076 0.62000E-16 -16.2076 0.10000E+01 0.0000
35 FeCl+ 0.18780E-14 -14.7263 0.16565E-14 -14.7808 0.88207E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41889E-08 -8.3779 0.36949E-08 -8.4324 0.88207E+00 -0.0545
40 HFeO2- 0.22112E-04 -4.6554 0.19497E-04 -4.7100 0.88171E+00 -0.0547
41 FeO+ 0.60259E-18 -18.2200 0.53153E-18 -18.2745 0.88207E+00 -0.0545
43 FeO2- 0.26165E-10 -10.5823 0.23070E-10 -10.6370 0.88171E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77916E-02 -2.1084 0.77829E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11210E-10 -10.9504 0.98880E-11 -11.0049 0.88207E+00 -0.0545
49 MgOH+ 0.10057E-06 -6.9975 0.88712E-07 -7.0520 0.88207E+00 -0.0545
50 NaCl,aq 0.16156E-07 -7.7917 0.16156E-07 -7.7917 0.10000E+01 0.0000
51 NaOH,aq 0.19230E-05 -5.7160 0.19230E-05 -5.7160 0.10000E+01 0.0000
53 OH- 0.74000E-02 -2.1308 0.65237E-02 -2.1855 0.88158E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4397E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1764667E-11 -.9650964E-02 -.9724539E+01 0.0000
2 H2O 0.1000000E+01 0.5552373E+02 0.9999626E+06 0.0000
3 Cl- 0.2293873E-03 0.2296612E-03 0.8139623E+01 8.1119
4 SO4-- 0.2722814E-30 -.1953597E-02 -.1876067E+03 -7.1446
5 HCO3- 0.6732254E-25 0.5684696E-05 0.3467553E+00 -13.4203
6 HS- 0.1477176E-04 0.1968369E-02 0.6507746E+02 6.9208
7 H4SiO4 0.1036664E-08 0.1151922E-06 0.1106827E-01 -8.9844
8 Ca++ 0.3443746E-02 0.3678554E-02 0.1473828E+03 20.9560
9 Mg++ 0.1044523E-06 0.2050364E-06 0.4983280E-02 16.4373
10 Fe++ 0.1853837E-10 0.2213565E-04 0.1235822E+01 12.6866
11 Na+ 0.5437525E-03 0.5456947E-03 0.1254147E+02 8.4867
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2448562E+01 -.9513806E-02 -.2434163E+01 -.4885031E-02
2 H2O 0.5530769E+02 0.5473463E+02 0.5534282E+00 0.1962979E-01
3 Cl- 0.2263973E-03 0.2263973E-03 0.3090956E-24 0.0000000E+00
4 SO4-- 0.2071109E-02 -.1925833E-02 0.8889439E-02 -.4892497E-02
5 HCO3- 0.1307000E-04 0.5603906E-05 0.0000000E+00 0.7466094E-05
6 HS- -.1285886E-02 0.1940395E-02 -.8118778E-02 0.4892497E-02
7 H4SiO4 0.7124178E+00 0.1135551E-06 0.7124177E+00 0.0000000E+00
8 Ca++ 0.1044589E-01 0.3626275E-02 0.6819615E-02 0.0000000E+00
9 Mg++ 0.1109922E+01 0.2021224E-06 0.1109921E+01 0.0000000E+00
10 Fe++ 0.1051925E+00 0.2182106E-04 0.1051707E+00 0.0000000E+00
11 Na+ 0.5379394E-03 0.5379394E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.3608E-15 Mass of aqueous solution: 0.986098E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 97.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.8220E-04 -4.085 0.1480E-02 -2.830 3.604 0.1398
CO2,gas 0.9901E-32 -32.004 0.4358E-30 -30.361 0.1061E-26 0.3023E-28
CH4,gas 0.7466E-05 -5.127 0.1198E-03 -3.922 0.2916 0.2301E-01
H2,gas 0.1954E-01 -1.709 0.3947E-01 -1.404 96.10 48.76
H2S,gas 0.3434E-11 -11.464 0.1170E-09 -9.932 0.2849E-06 0.7933E-08
S2,gas 0.2031E-47 -47.692 0.1302E-45 -45.885 0.3171E-42 0.5035E-44
CO,gas 0.3691E-34 -34.433 0.1034E-32 -32.986 0.2517E-29 0.9149E-31
SO3,gas 0.1117E-80 -80.952 0.8946E-79 -79.048 0.2178E-75 0.2770E-77
SO2,gas 0.1562E-50 -50.806 0.1000E-48 -49.000 0.2436E-45 0.3871E-47
HCl,gas 0.3091E-24 -24.510 0.1127E-22 -22.948 0.2744E-19 0.7662E-21
andradite 0.2273E-02 -2.643 1.155 0.063 1.053 0.3001
brucite 0.5152E-01 -1.288 3.005 0.478 2.740 1.269
lizardite 0.3528 -0.452 97.76 1.990 89.12 37.56
magnetite 0.3328E-01 -1.478 7.705 0.887 7.024 1.482
troilite-low 0.7707E-03 -3.113 0.6774E-01 -1.169 0.6176E-01 0.1401E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4187E-02 0.4187E-01 0.7401 -1.509
CO2,gas 0.5044E-30 0.5044E-29 1.1963 -29.219
CH4,gas 0.3803E-03 0.3803E-02 1.2493 -2.323
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1880E-32 0.1880E-31 1.0000 -31.726
SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1575E-22 0.1575E-21 1.0000 -21.803
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003748 %
Solid products produced: Mass = 109.697165 g Volume = 40.623107 cm3
Porosity: -1.5588% V(tot) - V(min): -.62351E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 97.4990000 g log = 1.9890
Original solution: 999.9993000 g
Original solution / Rock added: 10.26 (Water/Rock Ratio), log = 1.0110
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10
3 CH4,gas 3.97 3.97 0.00 0.000 0.30293E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11
6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.19388E-10
23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 97.4990000 g
New total amount of reactant added: 98.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4310E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 98.4990000
Water: Moles liquid = 0.5471E+02 kg liquid = 0.9856E+00
Moles total = 0.5531E+02 kg total = 0.9963E+00 Activity = 0.9999
Stoichiometric ionic strength = .4868520E-02 Osmotic coef. = 0.9506
True ionic strength = .1111135E-01
Chg. balance for total moles = -.4310E-13 Max. difference allowed = 0.2273E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17644E-11 -11.7534 0.15628E-11 -11.8061 0.88571E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.23034E-03 -3.6376 0.20309E-03 -3.6923 0.88170E+00 -0.0547
4 SO4-- 0.27236E-30 -30.5649 0.17515E-30 -30.7566 0.64307E+00 -0.1917
5 HCO3- 0.66791E-25 -25.1753 0.58912E-25 -25.2298 0.88204E+00 -0.0545
6 HS- 0.14774E-04 -4.8305 0.13027E-04 -4.8852 0.88173E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34428E-02 -2.4631 0.22070E-02 -2.6562 0.64105E+00 -0.1931
9 Mg++ 0.10442E-06 -6.9812 0.66843E-07 -7.1749 0.64011E+00 -0.1937
10 Fe++ 0.18533E-10 -10.7320 0.11867E-10 -10.9257 0.64032E+00 -0.1936
11 Na+ 0.54775E-03 -3.2614 0.48285E-03 -3.3162 0.88151E+00 -0.0548
12 HSiO3- 0.10862E-06 -6.9641 0.95773E-07 -7.0188 0.88170E+00 -0.0547
13 Ca(HSiO3)+ 0.24469E-08 -8.6114 0.21583E-08 -8.6659 0.88206E+00 -0.0545
14 Mg(HSiO3)+ 0.13179E-12 -12.8801 0.11624E-12 -12.9346 0.88206E+00 -0.0545
15 NaHSiO3,aq 0.31254E-08 -8.5051 0.31254E-08 -8.5051 0.10000E+01 0.0000
16 CH4,aq 0.56390E-05 -5.2488 0.56327E-05 -5.2493 0.99887E+00 -0.0005
26 CaCl+ 0.25871E-06 -6.5872 0.22820E-06 -6.6417 0.88206E+00 -0.0545
27 CaCl2,aq 0.20552E-10 -10.6871 0.20552E-10 -10.6871 0.10000E+01 0.0000
28 CaOH+ 0.23452E-03 -3.6298 0.20686E-03 -3.6843 0.88206E+00 -0.0545
30 HCl,aq 0.62249E-16 -16.2059 0.62249E-16 -16.2059 0.10000E+01 0.0000
35 FeCl+ 0.18852E-14 -14.7246 0.16629E-14 -14.7791 0.88206E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41883E-08 -8.3780 0.36944E-08 -8.4325 0.88206E+00 -0.0545
40 HFeO2- 0.22116E-04 -4.6553 0.19499E-04 -4.7100 0.88170E+00 -0.0547
41 FeO+ 0.60251E-18 -18.2200 0.53145E-18 -18.2745 0.88206E+00 -0.0545
43 FeO2- 0.26169E-10 -10.5822 0.23073E-10 -10.6369 0.88170E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77917E-02 -2.1084 0.77829E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11253E-10 -10.9487 0.99262E-11 -11.0032 0.88206E+00 -0.0545
49 MgOH+ 0.10056E-06 -6.9976 0.88699E-07 -7.0521 0.88206E+00 -0.0545
50 NaCl,aq 0.16343E-07 -7.7867 0.16343E-07 -7.7867 0.10000E+01 0.0000
51 NaOH,aq 0.19374E-05 -5.7128 0.19374E-05 -5.7128 0.10000E+01 0.0000
53 OH- 0.74011E-02 -2.1307 0.65246E-02 -2.1854 0.88157E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4362E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1764416E-11 -.9652082E-02 -.9725665E+01 0.0000
2 H2O 0.1000000E+01 0.5552373E+02 0.9999625E+06 0.0000
3 Cl- 0.2303401E-03 0.2306152E-03 0.8173434E+01 8.1138
4 SO4-- 0.2723627E-30 -.1953558E-02 -.1876029E+03 -7.1444
5 HCO3- 0.6679088E-25 0.5639018E-05 0.3439690E+00 -13.4237
6 HS- 0.1477399E-04 0.1968332E-02 0.6507622E+02 6.9209
7 H4SiO4 0.1036664E-08 0.1152316E-06 0.1107205E-01 -8.9844
8 Ca++ 0.3442802E-02 0.3677579E-02 0.1473437E+03 20.9560
9 Mg++ 0.1044236E-06 0.2049936E-06 0.4982238E-02 16.4373
10 Fe++ 0.1853331E-10 0.2213902E-04 0.1236010E+01 12.6866
11 Na+ 0.5477504E-03 0.5497073E-03 0.1263369E+02 8.4899
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2473676E+01 -.9513505E-02 -.2459206E+01 -.4956601E-02
2 H2O 0.5530564E+02 0.5472656E+02 0.5591626E+00 0.1991732E-01
3 Cl- 0.2273042E-03 0.2273042E-03 0.3148782E-24 0.0000000E+00
4 SO4-- 0.2092090E-02 -.1925510E-02 0.8981712E-02 -.4964113E-02
5 HCO3- 0.1307000E-04 0.5558057E-05 0.0000000E+00 0.7511943E-05
6 HS- -.1299075E-02 0.1940072E-02 -.8203260E-02 0.4964113E-02
7 H4SiO4 0.7197247E+00 0.1135772E-06 0.7197246E+00 0.0000000E+00
8 Ca++ 0.1055288E-01 0.3624779E-02 0.6928101E-02 0.0000000E+00
9 Mg++ 0.1121306E+01 0.2020504E-06 0.1121305E+01 0.0000000E+00
10 Fe++ 0.1062715E+00 0.2182117E-04 0.1062496E+00 0.0000000E+00
11 Na+ 0.5418150E-03 0.5418150E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6661E-15 Mass of aqueous solution: 0.985952E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 98.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.8340E-04 -4.079 0.1502E-02 -2.823 3.605 0.1418
CO2,gas 0.9962E-32 -32.002 0.4384E-30 -30.358 0.1052E-26 0.3042E-28
CH4,gas 0.7512E-05 -5.124 0.1205E-03 -3.919 0.2891 0.2315E-01
H2,gas 0.1983E-01 -1.703 0.4005E-01 -1.397 96.11 49.47
H2S,gas 0.3484E-11 -11.458 0.1187E-09 -9.925 0.2849E-06 0.8049E-08
S2,gas 0.2061E-47 -47.686 0.1321E-45 -45.879 0.3171E-42 0.5109E-44
CO,gas 0.3715E-34 -34.430 0.1040E-32 -32.983 0.2497E-29 0.9208E-31
SO3,gas 0.1134E-80 -80.945 0.9077E-79 -79.042 0.2178E-75 0.2810E-77
SO2,gas 0.1585E-50 -50.800 0.1015E-48 -48.994 0.2436E-45 0.3928E-47
HCl,gas 0.3149E-24 -24.502 0.1148E-22 -22.940 0.2755E-19 0.7806E-21
andradite 0.2309E-02 -2.637 1.174 0.070 1.059 0.3049
brucite 0.5211E-01 -1.283 3.040 0.483 2.743 1.284
lizardite 0.3564 -0.448 98.76 1.995 89.11 37.94
magnetite 0.3362E-01 -1.473 7.782 0.891 7.022 1.497
troilite-low 0.7785E-03 -3.109 0.6843E-01 -1.165 0.6175E-01 0.1415E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4188E-02 0.4188E-01 0.7401 -1.509
CO2,gas 0.5002E-30 0.5002E-29 1.1968 -29.223
CH4,gas 0.3772E-03 0.3772E-02 1.2497 -2.327
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1865E-32 0.1865E-31 1.0000 -31.729
SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1581E-22 0.1581E-21 1.0000 -21.801
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003799 %
Solid products produced: Mass = 110.824870 g Volume = 41.040449 cm3
Porosity: -1.5863% V(tot) - V(min): -.64085E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 98.4990000 g log = 1.9934
Original solution: 999.9993000 g
Original solution / Rock added: 10.15 (Water/Rock Ratio), log = 1.0066
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.12117E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11
4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00
5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.24235E-10
10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11
11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 98.4990000 g
New total amount of reactant added: 99.4990000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = -.4351E-13
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified
harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Number of loops used = 14 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 99.4990000
Water: Moles liquid = 0.5470E+02 kg liquid = 0.9855E+00
Moles total = 0.5530E+02 kg total = 0.9963E+00 Activity = 0.9999
Stoichiometric ionic strength = .4869096E-02 Osmotic coef. = 0.9506
True ionic strength = .1111249E-01
Chg. balance for total moles = -.4351E-13 Max. difference allowed = 0.2282E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.17642E-11 -11.7535 0.15625E-11 -11.8062 0.88571E+00 -0.0527
2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001
3 Cl- 0.23129E-03 -3.6358 0.20393E-03 -3.6905 0.88170E+00 -0.0547
4 SO4-- 0.27244E-30 -30.5647 0.17520E-30 -30.7565 0.64306E+00 -0.1917
5 HCO3- 0.66268E-25 -25.1787 0.58450E-25 -25.2332 0.88203E+00 -0.0545
6 HS- 0.14776E-04 -4.8304 0.13029E-04 -4.8851 0.88173E+00 -0.0547
7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000
8 Ca++ 0.34419E-02 -2.4632 0.22064E-02 -2.6563 0.64104E+00 -0.1931
9 Mg++ 0.10439E-06 -6.9813 0.66823E-07 -7.1751 0.64010E+00 -0.1938
10 Fe++ 0.18528E-10 -10.7322 0.11864E-10 -10.9258 0.64031E+00 -0.1936
11 Na+ 0.55175E-03 -3.2583 0.48637E-03 -3.3130 0.88150E+00 -0.0548
12 HSiO3- 0.10864E-06 -6.9640 0.95787E-07 -7.0187 0.88170E+00 -0.0547
13 Ca(HSiO3)+ 0.24466E-08 -8.6114 0.21580E-08 -8.6659 0.88206E+00 -0.0545
14 Mg(HSiO3)+ 0.13177E-12 -12.8802 0.11623E-12 -12.9347 0.88206E+00 -0.0545
15 NaHSiO3,aq 0.31487E-08 -8.5019 0.31487E-08 -8.5019 0.10000E+01 0.0000
16 CH4,aq 0.55941E-05 -5.2523 0.55878E-05 -5.2528 0.99887E+00 -0.0005
26 CaCl+ 0.25971E-06 -6.5855 0.22908E-06 -6.6400 0.88206E+00 -0.0545
27 CaCl2,aq 0.20717E-10 -10.6837 0.20717E-10 -10.6837 0.10000E+01 0.0000
28 CaOH+ 0.23448E-03 -3.6299 0.20683E-03 -3.6844 0.88206E+00 -0.0545
30 HCl,aq 0.62497E-16 -16.2041 0.62497E-16 -16.2041 0.10000E+01 0.0000
35 FeCl+ 0.18925E-14 -14.7230 0.16693E-14 -14.7775 0.88206E+00 -0.0545
38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000
39 FeOH+ 0.41878E-08 -8.3780 0.36938E-08 -8.4325 0.88206E+00 -0.0545
40 HFeO2- 0.22119E-04 -4.6552 0.19502E-04 -4.7099 0.88170E+00 -0.0547
41 FeO+ 0.60242E-18 -18.2201 0.53137E-18 -18.2746 0.88206E+00 -0.0545
43 FeO2- 0.26173E-10 -10.5822 0.23076E-10 -10.6368 0.88170E+00 -0.0547
44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000
45 H2,aq 0.77917E-02 -2.1084 0.77829E-02 -2.1089 0.99887E+00 -0.0005
48 MgCl+ 0.11297E-10 -10.9471 0.99643E-11 -11.0016 0.88206E+00 -0.0545
49 MgOH+ 0.10054E-06 -6.9976 0.88686E-07 -7.0521 0.88206E+00 -0.0545
50 NaCl,aq 0.16530E-07 -7.7817 0.16530E-07 -7.7817 0.10000E+01 0.0000
51 NaOH,aq 0.19518E-05 -5.7096 0.19518E-05 -5.7096 0.10000E+01 0.0000
53 OH- 0.74022E-02 -2.1306 0.65256E-02 -2.1854 0.88157E+00 -0.0547
56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005
Charge balance for all species = -.4395E-13
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1764166E-11 -.9653201E-02 -.9726791E+01 0.0000
2 H2O 0.1000000E+01 0.5552373E+02 0.9999624E+06 0.0000
3 Cl- 0.2312932E-03 0.2315695E-03 0.8207254E+01 8.1157
4 SO4-- 0.2724441E-30 -.1953519E-02 -.1875992E+03 -7.1441
5 HCO3- 0.6626789E-25 0.5594084E-05 0.3412281E+00 -13.4270
6 HS- 0.1477621E-04 0.1968295E-02 0.6507501E+02 6.9211
7 H4SiO4 0.1036664E-08 0.1152709E-06 0.1107583E-01 -8.9844
8 Ca++ 0.3441859E-02 0.3676603E-02 0.1473046E+03 20.9560
9 Mg++ 0.1043950E-06 0.2049507E-06 0.4981196E-02 16.4373
10 Fe++ 0.1852825E-10 0.2214239E-04 0.1236198E+01 12.6866
11 Na+ 0.5517495E-03 0.5537210E-03 0.1272594E+02 8.4931
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2498790E+01 -.9513204E-02 -.2484249E+01 -.5028170E-02
2 H2O 0.5530359E+02 0.5471849E+02 0.5648970E+00 0.2020485E-01
3 Cl- 0.2282111E-03 0.2282111E-03 0.3206969E-24 0.0000000E+00
4 SO4-- 0.2113070E-02 -.1925187E-02 0.9073985E-02 -.5035727E-02
5 HCO3- 0.1307000E-04 0.5512955E-05 0.0000000E+00 0.7557045E-05
6 HS- -.1312264E-02 0.1939750E-02 -.8287741E-02 0.5035728E-02
7 H4SiO4 0.7270316E+00 0.1135992E-06 0.7270315E+00 0.0000000E+00
8 Ca++ 0.1065987E-01 0.3623283E-02 0.7036588E-02 0.0000000E+00
9 Mg++ 0.1132690E+01 0.2019784E-06 0.1132689E+01 0.0000000E+00
10 Fe++ 0.1073504E+00 0.2182127E-04 0.1073285E+00 0.0000000E+00
11 Na+ 0.5456906E-03 0.5456906E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2498E-15 Mass of aqueous solution: 0.985807E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 99.4990000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
H2O,gas 0.8461E-04 -4.073 0.1524E-02 -2.817 3.605 0.1439
CO2,gas 0.1002E-31 -31.999 0.4410E-30 -30.356 0.1043E-26 0.3062E-28
CH4,gas 0.7557E-05 -5.122 0.1212E-03 -3.916 0.2867 0.2330E-01
H2,gas 0.2011E-01 -1.697 0.4063E-01 -1.391 96.11 50.19
H2S,gas 0.3534E-11 -11.452 0.1204E-09 -9.919 0.2849E-06 0.8165E-08
S2,gas 0.2091E-47 -47.680 0.1340E-45 -45.873 0.3171E-42 0.5182E-44
CO,gas 0.3738E-34 -34.427 0.1047E-32 -32.980 0.2477E-29 0.9267E-31
SO3,gas 0.1150E-80 -80.939 0.9208E-79 -79.036 0.2178E-75 0.2851E-77
SO2,gas 0.1607E-50 -50.794 0.1030E-48 -48.987 0.2436E-45 0.3985E-47
HCl,gas 0.3207E-24 -24.494 0.1169E-22 -22.932 0.2766E-19 0.7950E-21
andradite 0.2346E-02 -2.630 1.192 0.076 1.065 0.3097
brucite 0.5270E-01 -1.278 3.074 0.488 2.746 1.298
lizardite 0.3600 -0.444 99.76 1.999 89.11 38.32
magnetite 0.3395E-01 -1.469 7.860 0.895 7.020 1.511
troilite-low 0.7862E-03 -3.104 0.6911E-01 -1.160 0.6174E-01 0.1429E-01
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
H2O,gas 0.4188E-02 0.4188E-01 0.7400 -1.509
CO2,gas 0.4960E-30 0.4960E-29 1.1972 -29.226
CH4,gas 0.3740E-03 0.3740E-02 1.2501 -2.330
H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001
H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787
S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985
CO,gas 0.1850E-32 0.1850E-31 1.0000 -31.733
SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245
SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099
HCl,gas 0.1587E-22 0.1587E-21 1.0000 -21.799
andradite 0.1000E+01 0.1000E+01 1.0000 0.000
brucite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
magnetite 0.1000E+01 0.1000E+01 1.0000 0.000
troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000
Current weight percent of gas: 0.003851 %
Solid products produced: Mass = 111.952575 g Volume = 41.457791 cm3
Porosity: -1.6132% V(tot) - V(min): -.65819E+00
WARNING: mineral volume may be in error because some mineral densities
were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt.
Reactant consumed: 99.4990000 g log = 1.9978
Original solution: 999.9993000 g
Original solution / Rock added: 10.05 (Water/Rock Ratio), log = 1.0022
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The following gases and minerals are presently in matrix or were just added
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11
2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11
3 CH4,gas 3.97 3.97 0.00 0.000 0.60586E-11
4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11
5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00
6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11
7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11
8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11
10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11
11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11
17 andradite 51.87 51.87 0.00 0.000 0.96938E-11
23 brucite 16.44 16.44 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10
56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11
88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00
The following gases and minerals are presently EXCLUDED from matrix
(Gases and minerals with log(Q/K) less than -5 are not listed below)
Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity
9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097
25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04
27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04
35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04
36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04
42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04
44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04
46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04
49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04
50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04
59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04
62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04
63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04
64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04
70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03
71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03
91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04
92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04
93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04
94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04
101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04
102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04
103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04
106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 1.0000000 g
Current total amount of reactant added: 99.4990000 g
New total amount of reactant added: 100.4990000 g
Mixing fraction reached given limit of 0.1000E+03
TOTMIX = 0.1005E+03 Execution stopped.