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. 0.13040E-04 0.10000E-06 1.0000 0.00000000E+00
H2O 2 0. 0.55508E+02 0.10000E+01 1.0000 0.00000000E+00
Cl- 3 -1. 0.13797E-03 0.10000E-03 1.0000 0.00000000E+00
SO4-- 4 -2. 0.25504E-04 0.10000E-06 1.0000 0.00000000E+00
HCO3- 5 -1. 0.13070E-04 0.10000E-05 1.0000 0.00000000E+00
HS- 6 -1. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00
H4SiO4 7 0. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00
Ca++ 8 2. 0.14471E-04 0.10000E-06 1.0000 0.00000000E+00
Mg++ 9 2. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00
Fe++ 10 2. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00
Na+ 11 1. 0.16007E-03 0.10000E-06 1.0000 0.00000000E+00
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
The following parameters were given:
ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000
SLIM = 0.400000E-01 TEMP = 25.0000 SINC = 0.1000E-02
TEMPC = 0.0000 TOTMIX = 0.000000E+00 ENTH = 0.0000
SENTH = 0.0000 DENTH = 0.0000 TOTWAT = 90.0000
SOLMIN = 0.0000E+00 RM = 0.0000 AQGRM = 0.0000
SUPRNT = 0.1000E-19 VBOX-1 = 1.0000 RHOFRS = 0.0000
RHOROC = 2.5000
The following options were selected:
CONFLG = 1 C = 3 IFRAC = 0 IPUNCH = 1
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 0.0000E+00
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 0.0000E+00 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 0.0000E+00 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 0.0000E+00 112 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: 0.0000000 g log =-100.0000
Original solution: 0.0000000 g
Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000
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 = 20 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0000000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2355114E-03 Osmotic coef. = 0.9921
True ionic strength = .2311024E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.22809E-05 -5.6419 0.22020E-05 -5.6572 0.96541E+00 -0.0153
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13318E-03 -3.8755 0.96530E+00 -0.0153
4 SO4-- 0.25460E-04 -4.5941 0.23328E-04 -4.6321 0.91625E+00 -0.0380
5 HCO3- 0.23107E-05 -5.6363 0.22305E-05 -5.6516 0.96531E+00 -0.0153
6 HS- 0.17638E-25 -25.7535 0.17026E-25 -25.7689 0.96530E+00 -0.0153
7 H4SiO4 0.99994E-16 -16.0000 0.99994E-16 -16.0000 0.10000E+01 0.0000
8 Ca++ 0.14430E-04 -4.8407 0.13221E-04 -4.8787 0.91617E+00 -0.0380
9 Mg++ 0.99990E-16 -16.0000 0.91603E-16 -16.0381 0.91613E+00 -0.0380
10 Fe++ 0.99971E-16 -16.0001 0.91588E-16 -16.0382 0.91614E+00 -0.0380
11 Na+ 0.16007E-03 -3.7957 0.15451E-03 -3.8110 0.96530E+00 -0.0153
22 CO2,aq 0.10759E-04 -4.9682 0.10758E-04 -4.9682 0.99994E+00 0.0000
23 CO3-2 0.52395E-10 -10.2807 0.48006E-10 -10.3187 0.91623E+00 -0.0380
24 CaCO3,aq 0.13439E-11 -11.8716 0.13439E-11 -11.8716 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.33948E-09 -9.4692 0.32770E-09 -9.4845 0.96531E+00 -0.0153
26 CaCl+ 0.92865E-09 -9.0321 0.89644E-09 -9.0475 0.96531E+00 -0.0153
27 CaCl2,aq 0.52945E-13 -13.2762 0.52945E-13 -13.2762 0.10000E+01 0.0000
28 CaOH+ 0.91115E-12 -12.0404 0.87955E-12 -12.0557 0.96531E+00 -0.0153
29 CaSO4,aq 0.39694E-07 -7.4013 0.39694E-07 -7.4013 0.10000E+01 0.0000
30 HCl,aq 0.57518E-10 -10.2402 0.57518E-10 -10.2402 0.10000E+01 0.0000
39 FeOH+ 0.20965E-19 -19.6785 0.20238E-19 -19.6938 0.96531E+00 -0.0153
45 H2,aq 0.39990E-15 -15.3981 0.39988E-15 -15.3981 0.99994E+00 0.0000
50 NaCl,aq 0.34296E-08 -8.4648 0.34296E-08 -8.4648 0.10000E+01 0.0000
51 NaOH,aq 0.44007E-12 -12.3565 0.44007E-12 -12.3565 0.10000E+01 0.0000
53 OH- 0.47978E-08 -8.3190 0.46312E-08 -8.3343 0.96529E+00 -0.0153
64 HSO3- 0.10323E-18 -18.9862 0.99647E-19 -19.0015 0.96530E+00 -0.0153
65 HSO4- 0.50318E-08 -8.2983 0.48573E-08 -8.3136 0.96533E+00 -0.0153
Charge balance for all species = 0.3000E-15
Solid products produced: Mass = 0.000000 g Volume = 0.000000 cm3
Porosity: 100.0000% V(tot) - V(min): 0.10000E+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: 0.0000000 g log =-100.0000
Original solution: 0.0000000 g
Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000
Gas composition at saturation ( 0 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 600.0000 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.5643E-09 1.0000 0.3099E-01 0.3099E-01
CO2,gas 0.5813E-11 1.0000 0.3193E-03 0.3193E-03
CH4,gas 0.3189E-37 1.0000 0.1752E-29 0.1752E-29
H2,gas 0.9373E-20 1.0000 0.5148E-12 0.5148E-12
H2S,gas 0.5476E-31 1.0000 0.3008E-23 0.3008E-23
S2,gas 0.2420E-55 1.0000 0.1329E-47 0.1329E-47
CO,gas 0.9304E-27 1.0000 0.5111E-19 0.5111E-19
SO3,gas 0.2740E-47 1.0000 0.1505E-39 0.1505E-39
O2,gas 0.1000E+01 1.0000 0.5493E+08 0.5493E+08
SO2,gas 0.1967E-30 1.0000 0.1081E-22 0.1081E-22
NON-Ideal mixing with H2O, CO2, CH4 Gases
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 -11.31 -4.50 -1.499 0.61336E+04 -3.496
3 CH4,gas 3.97 -26.79 -30.76 -7.689 0.41961E+05 -29.757
4 H2,gas 9.42 -3.87 -13.29 -7.593 0.18129E+05 -12.288
5 H2S,gas -6.90 -31.43 -24.52 -12.261 0.33455E+05 -23.522
6 S2,gas -6.24 -55.11 -48.88 -7.519 0.66681E+05 -47.876
7 CO,gas 5.11 -15.18 -20.29 -6.244 0.27683E+05 -19.292
8 SO3,gas 24.88 -15.95 -40.82 -10.206 0.55693E+05 -39.822
9 O2,gas 66.26 7.74 -58.52 -39.012 0.79835E+05 -57.518
10 SO2,gas 4.15 -19.82 -23.97 -6.391 0.32697E+05 -22.966
11 HCl,gas 7.30 -9.53 -16.84 -8.418 0.22968E+05 -16.835
12 fCO2,1bar20C -7.79 -11.31 -3.52 -1.174 0.48033E+04
100 gypsum -4.58 -9.51 -4.93 -1.232 0.67255E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0000000 g
New total amount of reactant added: 0.0010000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 15 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2606891E-03 Osmotic coef. = 0.9915
True ionic strength = .2660937E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.10943E-08 -8.9609 0.10551E-08 -8.9767 0.96422E+00 -0.0158
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13302E-03 -3.8761 0.96410E+00 -0.0159
4 SO4-- 0.25473E-04 -4.5939 0.23224E-04 -4.6341 0.91172E+00 -0.0401
5 HCO3- 0.12429E-04 -4.9056 0.11982E-04 -4.9215 0.96411E+00 -0.0159
6 HS- 0.23925E-29 -29.6211 0.23066E-29 -29.6370 0.96410E+00 -0.0159
7 H4SiO4 0.63907E-05 -5.1945 0.63907E-05 -5.1945 0.10000E+01 0.0000
8 Ca++ 0.14519E-04 -4.8381 0.13236E-04 -4.8783 0.91163E+00 -0.0402
9 Mg++ 0.11355E-04 -4.9448 0.10351E-04 -4.9850 0.91158E+00 -0.0402
10 Fe++ 0.67392E-06 -6.1714 0.61434E-06 -6.2116 0.91159E+00 -0.0402
11 Na+ 0.16006E-03 -3.7957 0.15432E-03 -3.8116 0.96409E+00 -0.0159
12 HSiO3- 0.90690E-06 -6.0424 0.87434E-06 -6.0583 0.96410E+00 -0.0159
13 Ca(HSiO3)+ 0.12257E-09 -9.9116 0.11817E-09 -9.9275 0.96411E+00 -0.0159
14 Mg(HSiO3)+ 0.17045E-09 -9.7684 0.16434E-09 -9.7843 0.96411E+00 -0.0159
15 NaHSiO3,aq 0.91189E-08 -8.0401 0.91189E-08 -8.0401 0.10000E+01 0.0000
22 CO2,aq 0.27695E-07 -7.5576 0.27694E-07 -7.5576 0.99994E+00 0.0000
23 CO3-2 0.59031E-06 -6.2289 0.53818E-06 -6.2691 0.91170E+00 -0.0401
24 CaCO3,aq 0.15083E-07 -7.8215 0.15083E-07 -7.8215 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18280E-08 -8.7380 0.17624E-08 -8.7539 0.96411E+00 -0.0159
26 CaCl+ 0.92971E-09 -9.0317 0.89635E-09 -9.0475 0.96411E+00 -0.0159
27 CaCl2,aq 0.52874E-13 -13.2768 0.52874E-13 -13.2768 0.10000E+01 0.0000
28 CaOH+ 0.19060E-08 -8.7199 0.18376E-08 -8.7357 0.96411E+00 -0.0159
29 CaSO4,aq 0.39563E-07 -7.4027 0.39563E-07 -7.4027 0.10000E+01 0.0000
30 HCl,aq 0.27527E-13 -13.5602 0.27527E-13 -13.5602 0.10000E+01 0.0000
35 FeCl+ 0.58480E-10 -10.2330 0.56382E-10 -10.2489 0.96411E+00 -0.0159
38 FeO,aq 0.21785E-08 -8.6618 0.21785E-08 -8.6618 0.10000E+01 0.0000
39 FeOH+ 0.29385E-06 -6.5319 0.28330E-06 -6.5477 0.96411E+00 -0.0159
40 HFeO2- 0.34029E-08 -8.4682 0.32807E-08 -8.4840 0.96410E+00 -0.0159
41 FeO+ 0.21827E-09 -9.6610 0.21043E-09 -9.6769 0.96411E+00 -0.0159
42 FeOH+2 0.67458E-15 -15.1710 0.61495E-15 -15.2112 0.91161E+00 -0.0402
43 FeO2- 0.20791E-07 -7.6821 0.20045E-07 -7.6980 0.96410E+00 -0.0159
44 HFeO2,aq 0.84502E-07 -7.0731 0.84502E-07 -7.0731 0.10000E+01 0.0000
45 H2,aq 0.29193E-15 -15.5347 0.29191E-15 -15.5348 0.99994E+00 0.0000
46 MgCO3,aq 0.52907E-08 -8.2765 0.52907E-08 -8.2765 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.13939E-08 -8.8558 0.13439E-08 -8.8716 0.96411E+00 -0.0159
48 MgCl+ 0.10442E-08 -8.9812 0.10068E-08 -8.9971 0.96411E+00 -0.0159
49 MgOH+ 0.21104E-07 -7.6756 0.20347E-07 -7.6915 0.96411E+00 -0.0159
50 NaCl,aq 0.34209E-08 -8.4659 0.34209E-08 -8.4659 0.10000E+01 0.0000
51 NaOH,aq 0.91721E-09 -9.0375 0.91721E-09 -9.0375 0.10000E+01 0.0000
53 OH- 0.10025E-04 -4.9989 0.96650E-05 -5.0148 0.96409E+00 -0.0159
65 HSO4- 0.24034E-11 -11.6192 0.23172E-11 -11.6350 0.96413E+00 -0.0159
Charge balance for all species = 0.3001E-15
Solid products produced: Mass = 0.000000 g Volume = 0.000000 cm3
Porosity: 100.0000% V(tot) - V(min): 0.10004E+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: 0.0010000 g log = -3.0000
Original solution: 0.0000000 g
Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000
Gas composition at saturation ( 0 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 600.0000 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.3007E-09 1.0000 0.3099E-01 0.3099E-01
CO2,gas 0.7974E-14 1.0000 0.8219E-06 0.8219E-06
CH4,gas 0.1242E-40 1.0000 0.1280E-32 0.1280E-32
H2,gas 0.3646E-20 1.0000 0.3758E-12 0.3758E-12
H2S,gas 0.1894E-38 1.0000 0.1953E-30 0.1953E-30
S2,gas 0.1020E-69 1.0000 0.1051E-61 0.1051E-61
CO,gas 0.9317E-30 1.0000 0.9603E-22 0.9603E-22
SO3,gas 0.3338E-54 1.0000 0.3440E-46 0.3440E-46
O2,gas 0.1000E+01 1.0000 0.1031E+09 0.1031E+09
SO2,gas 0.1749E-37 1.0000 0.1803E-29 0.1803E-29
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
49 hematite 18.00 27.49 9.49 1.150 -0.12946E+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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -13.90 -7.09 -2.362 0.96662E+04 -6.085
3 CH4,gas 3.97 -29.92 -33.89 -8.473 0.46239E+05 -32.893
4 H2,gas 9.42 -4.01 -13.43 -7.671 0.18316E+05 -12.425
5 H2S,gas -6.90 -38.61 -31.71 -15.855 0.43261E+05 -30.709
6 S2,gas -6.24 -69.21 -62.98 -9.689 0.85920E+05 -61.978
7 CO,gas 5.11 -17.90 -23.02 -7.082 0.31403E+05 -22.018
8 SO3,gas 24.88 -22.59 -47.46 -11.866 0.64754E+05 -46.463
9 O2,gas 66.26 8.01 -58.24 -38.830 0.79463E+05 -57.245
10 SO2,gas 4.15 -26.59 -30.74 -8.198 0.41944E+05 -29.744
11 HCl,gas 7.30 -12.85 -20.16 -10.078 0.27498E+05 -20.155
13 acmite 10.05 8.52 -1.53 -0.159 0.20852E+04
17 andradite 51.87 51.13 -0.74 -0.038 0.10049E+04
19 ankerite -0.28 -2.98 -2.70 -0.450 0.36856E+04
21 anthophyllite-Fe 43.97 40.64 -3.33 -0.090 0.45405E+04
22 aragonite 2.03 -0.82 -2.85 -0.951 0.38905E+04
23 brucite 16.44 12.97 -3.47 -0.694 0.47324E+04
24 calcite 1.87 -0.82 -2.69 -0.897 0.36733E+04
25 chrysotile 32.29 28.52 -3.78 -0.315 0.51512E+04
29 coesite -3.00 -5.19 -2.19 -0.731 0.29914E+04
31 cristobalite -3.11 -5.19 -2.08 -0.695 0.28426E+04
33 deerite 138.74 161.04 22.30 0.329 -0.30427E+05
36 hedenbergite 19.24 14.43 -4.81 -0.481 0.65660E+04
37 dolomite,ordered 3.05 -1.75 -4.80 -0.800 0.65485E+04
42 fayalite 19.91 18.29 -1.62 -0.232 0.22124E+04
43 ferrosilite 16.25 13.09 -3.15 -0.315 0.43004E+04
46 greenalite 22.57 24.84 2.27 0.189 -0.30907E+04
51 julgoldite 94.25 99.60 5.35 0.139 -0.72928E+04
54 lizardite 31.34 28.52 -2.83 -0.236 0.38566E+04
55 magnesite 2.40 -0.93 -3.33 -1.110 0.45435E+04
56 magnetite 28.64 39.23 10.59 0.865 -0.14450E+05
57 minnesotaite 15.83 14.45 -1.38 -0.081 0.18853E+04
59 magnesioferrite 36.36 40.46 4.10 0.334 -0.55886E+04
64 periclase-Fe 15.77 11.74 -4.03 -1.007 0.54961E+04
72 quartz -3.75 -5.19 -1.45 -0.482 0.19723E+04
74 riebeckite 29.23 31.49 2.26 0.062 -0.30881E+04
75 ringwoodite-Fe 21.53 18.29 -3.24 -0.463 0.44210E+04
77 siderite -1.76 -2.16 -0.40 -0.133 0.54410E+03
85 tridymite -3.25 -5.19 -1.94 -0.647 0.26462E+04
89 wadsleyite-Fe 21.89 18.29 -3.60 -0.515 0.49162E+04
94 akaganeite 10.87 13.75 2.87 0.622 -0.39220E+04
96 chalcedony -3.51 -5.19 -1.68 -0.560 0.22915E+04
100 gypsum -4.58 -9.51 -4.93 -1.233 0.67274E+04
106 ferrous-oxide 13.53 11.74 -1.79 -0.448 0.24455E+04
110 silica-amorphous -2.46 -5.19 -2.73 -0.911 0.37280E+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 = 21 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2583617E-03 Osmotic coef. = 0.9915
True ionic strength = .2636370E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.12548E-08 -8.9014 0.12100E-08 -8.9172 0.96430E+00 -0.0158
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13303E-03 -3.8761 0.96418E+00 -0.0158
4 SO4-- 0.25353E-04 -4.5960 0.23123E-04 -4.6360 0.91203E+00 -0.0400
5 HCO3- 0.12500E-04 -4.9031 0.12052E-04 -4.9189 0.96419E+00 -0.0158
6 HS- 0.11844E-06 -6.9265 0.11420E-06 -6.9423 0.96418E+00 -0.0158
7 H4SiO4 0.64950E-05 -5.1874 0.64950E-05 -5.1874 0.10000E+01 0.0000
8 Ca++ 0.14521E-04 -4.8380 0.13242E-04 -4.8780 0.91194E+00 -0.0400
9 Mg++ 0.11358E-04 -4.9447 0.10358E-04 -4.9847 0.91189E+00 -0.0401
10 Fe++ 0.10775E-07 -7.9676 0.98256E-08 -8.0076 0.91190E+00 -0.0401
11 Na+ 0.16006E-03 -3.7957 0.15433E-03 -3.8116 0.96417E+00 -0.0158
12 HSiO3- 0.80364E-06 -6.0949 0.77486E-06 -6.1108 0.96418E+00 -0.0158
13 Ca(HSiO3)+ 0.10867E-09 -9.9639 0.10477E-09 -9.9797 0.96419E+00 -0.0158
14 Mg(HSiO3)+ 0.15114E-09 -9.8206 0.14573E-09 -9.8364 0.96419E+00 -0.0158
15 NaHSiO3,aq 0.80821E-08 -8.0925 0.80821E-08 -8.0925 0.10000E+01 0.0000
16 CH4,aq 0.76531E-13 -13.1162 0.76526E-13 -13.1162 0.99994E+00 0.0000
21 CO,aq 0.49096E-19 -19.3090 0.49096E-19 -19.3090 0.10000E+01 0.0000
22 CO2,aq 0.31945E-07 -7.4956 0.31943E-07 -7.4956 0.99994E+00 0.0000
23 CO3-2 0.51755E-06 -6.2860 0.47201E-06 -6.3260 0.91201E+00 -0.0400
24 CaCO3,aq 0.13235E-07 -7.8783 0.13235E-07 -7.8783 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18394E-08 -8.7353 0.17735E-08 -8.7512 0.96419E+00 -0.0158
26 CaCl+ 0.93017E-09 -9.0314 0.89687E-09 -9.0473 0.96419E+00 -0.0158
27 CaCl2,aq 0.52909E-13 -13.2765 0.52909E-13 -13.2765 0.10000E+01 0.0000
28 CaOH+ 0.16627E-08 -8.7792 0.16032E-08 -8.7950 0.96419E+00 -0.0158
29 CaSO4,aq 0.39410E-07 -7.4044 0.39410E-07 -7.4044 0.10000E+01 0.0000
30 HCl,aq 0.31571E-13 -13.5007 0.31571E-13 -13.5007 0.10000E+01 0.0000
35 FeCl+ 0.93532E-12 -12.0290 0.90183E-12 -12.0449 0.96419E+00 -0.0158
38 FeO,aq 0.26493E-10 -10.5769 0.26493E-10 -10.5769 0.10000E+01 0.0000
39 FeOH+ 0.40978E-08 -8.3875 0.39510E-08 -8.4033 0.96419E+00 -0.0158
40 HFeO2- 0.36082E-10 -10.4427 0.34789E-10 -10.4586 0.96418E+00 -0.0158
41 FeO+ 0.45058E-14 -14.3462 0.43445E-14 -14.3621 0.96419E+00 -0.0158
42 FeOH+2 0.15966E-19 -19.7968 0.14560E-19 -19.8368 0.91192E+00 -0.0400
43 FeO2- 0.32635E-12 -12.4863 0.31466E-12 -12.5022 0.96418E+00 -0.0158
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.13321E-09 -9.8755 0.13321E-09 -9.8755 0.99994E+00 0.0000
46 MgCO3,aq 0.46431E-08 -8.3332 0.46431E-08 -8.3332 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.14027E-08 -8.8530 0.13525E-08 -8.8689 0.96419E+00 -0.0158
48 MgCl+ 0.10449E-08 -8.9809 0.10075E-08 -8.9968 0.96419E+00 -0.0158
49 MgOH+ 0.18413E-07 -7.7349 0.17753E-07 -7.7507 0.96419E+00 -0.0158
50 NaCl,aq 0.34215E-08 -8.4658 0.34215E-08 -8.4658 0.10000E+01 0.0000
51 NaOH,aq 0.79987E-09 -9.0970 0.79987E-09 -9.0970 0.10000E+01 0.0000
53 OH- 0.87410E-05 -5.0584 0.84278E-05 -5.0743 0.96417E+00 -0.0158
56 H2S,aq 0.13370E-08 -8.8739 0.13370E-08 -8.8739 0.99994E+00 0.0000
57 S2-2 0.15510E-16 -16.8094 0.14145E-16 -16.8494 0.91201E+00 -0.0400
63 SO3-2 0.10333E-14 -14.9858 0.94252E-15 -15.0257 0.91218E+00 -0.0399
64 HSO3- 0.18753E-16 -16.7269 0.18081E-16 -16.7428 0.96418E+00 -0.0158
65 HSO4- 0.27440E-11 -11.5616 0.26458E-11 -11.5774 0.96421E+00 -0.0158
67 S2O3-2 0.20899E-15 -15.6799 0.19060E-15 -15.7199 0.91201E+00 -0.0400
Charge balance for all species = 0.2999E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1254821E-08 -.1007903E-04 -.1015894E-01 0.0000
2 H2O 0.1000000E+01 0.5550826E+02 0.9999866E+06 0.0000
3 Cl- 0.1379713E-03 0.1379767E-03 0.4891634E+01 5.0412
4 SO4-- 0.2535338E-04 0.2539276E-04 0.2439242E+01 13.1985
5 HCO3- 0.1249954E-04 0.1307016E-04 0.7974954E+00 3.9983
6 HS- 0.1184389E-06 0.1198091E-06 0.3962282E-02 1.9749
7 H4SiO4 0.6495026E-05 0.7307012E-05 0.7023084E+00 -5.1874
8 Ca++ 0.1452104E-04 0.1457822E-04 0.5842595E+00 12.9564
9 Mg++ 0.1135841E-04 0.1138407E-04 0.2767663E+00 12.8497
10 Fe++ 0.1077490E-07 0.1493801E-07 0.8342338E-03 9.8268
11 Na+ 0.1600645E-03 0.1600768E-03 0.3680092E+01 5.1057
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1207385E-04 -.1007891E-04 -.1994946E-05 0.0000000E+00
2 H2O 0.5550759E+02 0.5550759E+02 0.1063971E-05 0.0000000E+00
3 Cl- 0.1379751E-03 0.1379751E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2552545E-04 0.2539245E-04 0.1329964E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1318871E-07 0.1198077E-06 -.1329964E-06 0.0000000E+00
7 H4SiO4 0.7306924E-05 0.7306924E-05 0.0000000E+00 0.0000000E+00
8 Ca++ 0.1457805E-04 0.1457805E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1138393E-04 0.1138393E-04 0.0000000E+00 0.0000000E+00
10 Fe++ 0.1078909E-05 0.1493783E-07 0.1063971E-05 0.0000000E+00
11 Na+ 0.1600749E-03 0.1600749E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0010000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.5320E-06 -6.274 0.8496E-04 -4.071 100.0 0.1610E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 0.000085 g Volume = 0.000016 cm3
Porosity: 99.9984% V(tot) - V(min): 0.10004E+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: 0.0010000 g log = -3.0000
Original solution: 999.9992902 g
Original solution / Rock added: 999999.29 (Water/Rock Ratio), log = 6.0000
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0315 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9843E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.3006E-04 1.0005 0.9480E-06 0.9475E-06
CH4,gas 0.2030E-08 1.0008 0.6404E-10 0.6399E-10
H2,gas 0.5441E-05 1.0000 0.1715E-06 0.1715E-06
H2S,gas 0.3518E-06 0.9998 0.1109E-07 0.1109E-07
S2,gas 0.5163E-26 1.0000 0.1627E-27 0.1627E-27
CO,gas 0.1604E-14 1.0000 0.5055E-16 0.5055E-16
SO3,gas 0.1429E-44 1.0000 0.4505E-46 0.4505E-46
O2,gas 0.1570E-01 1.0000 0.4950E-03 0.4950E-03
SO2,gas 0.3418E-22 1.0000 0.1077E-23 0.1077E-23
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
49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11
69 pyrite -24.65 -23.55 1.11 0.260 -0.15082E+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 -13.84 -7.02 -2.341 0.95816E+04 -6.023
3 CH4,gas 3.97 -7.23 -11.19 -2.798 0.15271E+05 -10.194
4 H2,gas 9.42 1.65 -7.77 -4.438 0.10595E+05 -6.766
5 H2S,gas -6.90 -15.86 -8.96 -4.478 0.12217E+05 -7.955
6 S2,gas -6.24 -35.02 -28.79 -4.429 0.39276E+05 -27.789
7 CO,gas 5.11 -12.18 -17.30 -5.322 0.23597E+05 -16.296
8 SO3,gas 24.88 -22.47 -47.35 -11.837 0.64594E+05 -46.346
9 O2,gas 66.26 -3.31 -69.56 -46.376 0.94904E+05 -68.563
10 SO2,gas 4.15 -20.82 -24.97 -6.658 0.34063E+05 -23.968
11 HCl,gas 7.30 -12.79 -20.10 -10.048 0.27417E+05 -20.096
19 ankerite -0.28 -4.89 -4.61 -0.769 0.62911E+04
22 aragonite 2.03 -0.88 -2.91 -0.969 0.39680E+04
23 brucite 16.44 12.85 -3.59 -0.717 0.48943E+04
24 calcite 1.87 -0.88 -2.75 -0.916 0.37507E+04
25 chrysotile 32.29 28.17 -4.12 -0.343 0.56179E+04
29 coesite -3.00 -5.19 -2.19 -0.729 0.29818E+04
31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28330E+04
37 dolomite,ordered 3.05 -1.87 -4.91 -0.819 0.67033E+04
46 greenalite 22.57 19.11 -3.47 -0.289 0.47281E+04
54 lizardite 31.34 28.17 -3.17 -0.264 0.43232E+04
55 magnesite 2.40 -0.99 -3.39 -1.129 0.46208E+04
56 magnetite 28.64 27.83 -0.81 -0.066 0.11085E+04
70 pyrrhotite -3.74 -6.03 -2.29 -0.763 0.31229E+04
71 pyrrhotiteFe0.875 -6.07 -7.47 -1.40 -0.515 0.19105E+04
72 quartz -3.75 -5.19 -1.44 -0.480 0.19627E+04
77 siderite -1.76 -4.01 -2.25 -0.751 0.30722E+04
85 tridymite -3.25 -5.19 -1.93 -0.644 0.26366E+04
88 troilite-low -4.00 -6.03 -2.03 -0.676 0.27669E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.19 -1.67 -0.558 0.22819E+04
100 gypsum -4.58 -9.51 -4.93 -1.233 0.67297E+04
106 ferrous-oxide 13.53 9.83 -3.71 -0.927 0.50582E+04
110 silica-amorphous -2.46 -5.19 -2.73 -0.909 0.37184E+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 = 7 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2582999E-03 Osmotic coef. = 0.9915
True ionic strength = .2636284E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.12429E-08 -8.9055 0.11986E-08 -8.9213 0.96430E+00 -0.0158
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13303E-03 -3.8761 0.96418E+00 -0.0158
4 SO4-- 0.25347E-04 -4.5961 0.23117E-04 -4.6361 0.91203E+00 -0.0400
5 HCO3- 0.12495E-04 -4.9033 0.12048E-04 -4.9191 0.96419E+00 -0.0158
6 HS- 0.30803E-07 -7.5114 0.29699E-07 -7.5273 0.96418E+00 -0.0158
7 H4SiO4 0.64881E-05 -5.1879 0.64881E-05 -5.1879 0.10000E+01 0.0000
8 Ca++ 0.14521E-04 -4.8380 0.13242E-04 -4.8780 0.91194E+00 -0.0400
9 Mg++ 0.11358E-04 -4.9447 0.10357E-04 -4.9847 0.91189E+00 -0.0401
10 Fe++ 0.89448E-08 -8.0484 0.81568E-08 -8.0885 0.91190E+00 -0.0401
11 Na+ 0.16006E-03 -3.7957 0.15433E-03 -3.8116 0.96417E+00 -0.0158
12 HSiO3- 0.81046E-06 -6.0913 0.78143E-06 -6.1071 0.96418E+00 -0.0158
13 Ca(HSiO3)+ 0.10959E-09 -9.9602 0.10566E-09 -9.9761 0.96419E+00 -0.0158
14 Mg(HSiO3)+ 0.15242E-09 -9.8170 0.14696E-09 -9.8328 0.96419E+00 -0.0158
15 NaHSiO3,aq 0.81507E-08 -8.0888 0.81507E-08 -8.0888 0.10000E+01 0.0000
16 CH4,aq 0.19901E-13 -13.7011 0.19900E-13 -13.7012 0.99994E+00 0.0000
21 CO,aq 0.34801E-19 -19.4584 0.34801E-19 -19.4584 0.10000E+01 0.0000
22 CO2,aq 0.31631E-07 -7.4999 0.31630E-07 -7.4999 0.99994E+00 0.0000
23 CO3-2 0.52230E-06 -6.2821 0.47634E-06 -6.3221 0.91201E+00 -0.0400
24 CaCO3,aq 0.13357E-07 -7.8743 0.13357E-07 -7.8743 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18387E-08 -8.7355 0.17729E-08 -8.7513 0.96419E+00 -0.0158
26 CaCl+ 0.93016E-09 -9.0314 0.89686E-09 -9.0473 0.96419E+00 -0.0158
27 CaCl2,aq 0.52908E-13 -13.2765 0.52908E-13 -13.2765 0.10000E+01 0.0000
28 CaOH+ 0.16786E-08 -8.7751 0.16185E-08 -8.7909 0.96419E+00 -0.0158
29 CaSO4,aq 0.39400E-07 -7.4045 0.39400E-07 -7.4045 0.10000E+01 0.0000
30 HCl,aq 0.31272E-13 -13.5048 0.31272E-13 -13.5048 0.10000E+01 0.0000
35 FeCl+ 0.77646E-12 -12.1099 0.74866E-12 -12.1257 0.96419E+00 -0.0158
38 FeO,aq 0.22415E-10 -10.6495 0.22415E-10 -10.6495 0.10000E+01 0.0000
39 FeOH+ 0.34343E-08 -8.4642 0.33113E-08 -8.4800 0.96419E+00 -0.0158
40 HFeO2- 0.30820E-10 -10.5112 0.29716E-10 -10.5270 0.96418E+00 -0.0158
41 FeO+ 0.44632E-14 -14.3504 0.43034E-14 -14.3662 0.96419E+00 -0.0158
42 FeOH+2 0.15665E-19 -19.8051 0.14286E-19 -19.8451 0.91192E+00 -0.0400
43 FeO2- 0.32947E-12 -12.4822 0.31766E-12 -12.4980 0.96418E+00 -0.0158
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.95363E-10 -10.0206 0.95357E-10 -10.0206 0.99994E+00 0.0000
46 MgCO3,aq 0.46857E-08 -8.3292 0.46857E-08 -8.3292 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.14022E-08 -8.8532 0.13520E-08 -8.8690 0.96419E+00 -0.0158
48 MgCl+ 0.10449E-08 -8.9809 0.10075E-08 -8.9968 0.96419E+00 -0.0158
49 MgOH+ 0.18588E-07 -7.7308 0.17923E-07 -7.7466 0.96419E+00 -0.0158
50 NaCl,aq 0.34215E-08 -8.4658 0.34215E-08 -8.4658 0.10000E+01 0.0000
51 NaOH,aq 0.80751E-09 -9.0929 0.80751E-09 -9.0929 0.10000E+01 0.0000
53 OH- 0.88245E-05 -5.0543 0.85083E-05 -5.0702 0.96417E+00 -0.0158
56 H2S,aq 0.34444E-09 -9.4629 0.34442E-09 -9.4629 0.99994E+00 0.0000
57 S2-2 0.14654E-17 -17.8340 0.13365E-17 -17.8740 0.91201E+00 -0.0400
63 SO3-2 0.73949E-15 -15.1311 0.67456E-15 -15.1710 0.91219E+00 -0.0399
64 HSO3- 0.13294E-16 -16.8763 0.12818E-16 -16.8922 0.96418E+00 -0.0158
65 HSO4- 0.27173E-11 -11.5659 0.26201E-11 -11.5817 0.96421E+00 -0.0158
67 S2O3-2 0.53826E-16 -16.2690 0.49089E-16 -16.3090 0.91201E+00 -0.0400
Charge balance for all species = 0.3000E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.1242947E-08 -.1017514E-04 -.1025582E-01 0.0000
2 H2O 0.1000000E+01 0.5550826E+02 0.9999866E+06 0.0000
3 Cl- 0.1379713E-03 0.1379767E-03 0.4891634E+01 5.0453
4 SO4-- 0.2534714E-04 0.2538652E-04 0.2438642E+01 13.2066
5 HCO3- 0.1249494E-04 0.1307016E-04 0.7974954E+00 4.0022
6 HS- 0.3080251E-07 0.3117058E-07 0.1030862E-02 1.3941
7 H4SiO4 0.6488139E-05 0.7307012E-05 0.7023084E+00 -5.1879
8 Ca++ 0.1452091E-04 0.1457822E-04 0.5842595E+00 12.9646
9 Mg++ 0.1135819E-04 0.1138407E-04 0.2767663E+00 12.8579
10 Fe++ 0.8944803E-08 0.1243492E-07 0.6944454E-03 9.7542
11 Na+ 0.1600644E-03 0.1600768E-03 0.3680092E+01 5.1098
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1207385E-04 -.1017502E-04 -.1898829E-05 0.0000000E+00
2 H2O 0.5550759E+02 0.5550759E+02 0.9715938E-06 0.0000000E+00
3 Cl- 0.1379751E-03 0.1379751E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2552545E-04 0.2538621E-04 0.1392393E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1318871E-07 0.3117020E-07 -.4435892E-07 0.0000000E+00
7 H4SiO4 0.7306924E-05 0.7306924E-05 0.0000000E+00 0.0000000E+00
8 Ca++ 0.1457805E-04 0.1457805E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1138393E-04 0.1138393E-04 0.0000000E+00 0.0000000E+00
10 Fe++ 0.1078909E-05 0.1243478E-07 0.1066474E-05 0.0000000E+00
11 Na+ 0.1600749E-03 0.1600749E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0010000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.5095E-06 -6.293 0.8137E-04 -4.090 93.46 0.1542E-04
pyrite 0.4744E-07 -7.324 0.5692E-05 -5.245 6.538 0.1136E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 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 = 0.000087 g Volume = 0.000017 cm3
Porosity: 99.9983% V(tot) - V(min): 0.10004E+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: 0.0010000 g log = -3.0000
Original solution: 999.9992902 g
Original solution / Rock added: 999999.29 (Water/Rock Ratio), log = 6.0000
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0320 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9698E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.2933E-04 1.0005 0.9387E-06 0.9382E-06
CH4,gas 0.5201E-09 1.0008 0.1665E-10 0.1664E-10
H2,gas 0.3837E-05 1.0000 0.1228E-06 0.1228E-06
H2S,gas 0.8929E-07 0.9998 0.2856E-08 0.2856E-08
S2,gas 0.6588E-27 1.0000 0.2107E-28 0.2107E-28
CO,gas 0.1120E-14 1.0000 0.3583E-16 0.3583E-16
SO3,gas 0.1381E-44 1.0000 0.4419E-46 0.4419E-46
O2,gas 0.3019E-01 1.0000 0.9659E-03 0.9659E-03
SO2,gas 0.2365E-22 1.0000 0.7566E-24 0.7566E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
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 -13.84 -7.03 -2.342 0.95875E+04 -6.027
3 CH4,gas 3.97 -7.81 -11.78 -2.945 0.16069E+05 -10.779
4 H2,gas 9.42 1.51 -7.91 -4.521 0.10793E+05 -6.911
5 H2S,gas -6.90 -16.45 -9.54 -4.772 0.13021E+05 -8.544
6 S2,gas -6.24 -35.91 -29.68 -4.566 0.40487E+05 -28.676
7 CO,gas 5.11 -12.33 -17.45 -5.368 0.23801E+05 -16.446
8 SO3,gas 24.88 -22.48 -47.35 -11.839 0.64605E+05 -46.355
9 O2,gas 66.26 -3.02 -69.27 -46.182 0.94508E+05 -68.273
10 SO2,gas 4.15 -20.97 -25.12 -6.699 0.34272E+05 -24.121
11 HCl,gas 7.30 -12.80 -20.10 -10.050 0.27422E+05 -20.100
19 ankerite -0.28 -4.96 -4.68 -0.781 0.63906E+04
22 aragonite 2.03 -0.88 -2.90 -0.968 0.39626E+04
23 brucite 16.44 12.86 -3.58 -0.716 0.48831E+04
24 calcite 1.87 -0.88 -2.75 -0.915 0.37453E+04
25 chrysotile 32.29 28.20 -4.09 -0.341 0.55854E+04
29 coesite -3.00 -5.19 -2.19 -0.729 0.29825E+04
31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28337E+04
37 dolomite,ordered 3.05 -1.86 -4.91 -0.818 0.66925E+04
46 greenalite 22.57 18.89 -3.68 -0.307 0.50264E+04
54 lizardite 31.34 28.20 -3.15 -0.262 0.42907E+04
55 magnesite 2.40 -0.98 -3.38 -1.128 0.46154E+04
56 magnetite 28.64 27.76 -0.89 -0.072 0.12075E+04
70 pyrrhotite -3.74 -6.69 -2.95 -0.984 0.40256E+04
71 pyrrhotiteFe0.875 -6.07 -8.10 -2.03 -0.748 0.27762E+04
72 quartz -3.75 -5.19 -1.44 -0.480 0.19633E+04
77 siderite -1.76 -4.09 -2.33 -0.776 0.31770E+04
85 tridymite -3.25 -5.19 -1.93 -0.644 0.26372E+04
88 troilite-low -4.00 -6.69 -2.69 -0.897 0.36695E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.19 -1.67 -0.558 0.22825E+04
100 gypsum -4.58 -9.51 -4.93 -1.233 0.67299E+04
106 ferrous-oxide 13.53 9.75 -3.78 -0.945 0.51572E+04
110 silica-amorphous -2.46 -5.19 -2.73 -0.909 0.37191E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0010000 g
New total amount of reactant added: 0.0020000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 8 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0020000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2810701E-03 Osmotic coef. = 0.9909
True ionic strength = .2985591E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.39989E-09 -9.3981 0.38518E-09 -9.4143 0.96320E+00 -0.0163
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13287E-03 -3.8766 0.96305E+00 -0.0164
4 SO4-- 0.25230E-04 -4.5981 0.22904E-04 -4.6401 0.90781E+00 -0.0420
5 HCO3- 0.11492E-04 -4.9396 0.11067E-04 -4.9560 0.96307E+00 -0.0163
6 HS- 0.11171E-06 -6.9519 0.10759E-06 -6.9682 0.96305E+00 -0.0163
7 H4SiO4 0.10489E-04 -4.9793 0.10489E-04 -4.9793 0.10000E+01 0.0000
8 Ca++ 0.14600E-04 -4.8357 0.13252E-04 -4.8777 0.90771E+00 -0.0421
9 Mg++ 0.22621E-04 -4.6455 0.20532E-04 -4.6876 0.90765E+00 -0.0421
10 Fe++ 0.12577E-08 -8.9004 0.11416E-08 -8.9425 0.90767E+00 -0.0421
11 Na+ 0.16003E-03 -3.7958 0.15412E-03 -3.8121 0.96305E+00 -0.0164
12 HSiO3- 0.40819E-05 -5.3891 0.39311E-05 -5.4055 0.96305E+00 -0.0164
13 Ca(HSiO3)+ 0.55235E-09 -9.2578 0.53195E-09 -9.2741 0.96307E+00 -0.0163
14 Mg(HSiO3)+ 0.15218E-08 -8.8176 0.14656E-08 -8.8340 0.96307E+00 -0.0163
15 NaHSiO3,aq 0.40948E-07 -7.3878 0.40948E-07 -7.3878 0.10000E+01 0.0000
16 CH4,aq 0.66845E-13 -13.1749 0.66840E-13 -13.1750 0.99993E+00 0.0000
21 CO,aq 0.18869E-19 -19.7243 0.18869E-19 -19.7243 0.10000E+01 0.0000
22 CO2,aq 0.93382E-08 -8.0297 0.93375E-08 -8.0298 0.99993E+00 0.0000
23 CO3-2 0.15000E-05 -5.8239 0.13617E-05 -5.8659 0.90778E+00 -0.0420
24 CaCO3,aq 0.38210E-07 -7.4178 0.38210E-07 -7.4178 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.16923E-08 -8.7715 0.16299E-08 -8.7879 0.96307E+00 -0.0163
26 CaCl+ 0.93086E-09 -9.0311 0.89648E-09 -9.0475 0.96307E+00 -0.0163
27 CaCl2,aq 0.52824E-13 -13.2772 0.52824E-13 -13.2772 0.10000E+01 0.0000
28 CaOH+ 0.52334E-08 -8.2812 0.50401E-08 -8.2976 0.96307E+00 -0.0163
29 CaSO4,aq 0.39065E-07 -7.4082 0.39065E-07 -7.4082 0.10000E+01 0.0000
30 HCl,aq 0.10038E-13 -13.9984 0.10038E-13 -13.9984 0.10000E+01 0.0000
35 FeCl+ 0.10867E-12 -12.9639 0.10466E-12 -12.9802 0.96307E+00 -0.0163
38 FeO,aq 0.30378E-10 -10.5174 0.30378E-10 -10.5174 0.10000E+01 0.0000
39 FeOH+ 0.14974E-08 -8.8247 0.14421E-08 -8.8410 0.96307E+00 -0.0163
40 HFeO2- 0.13012E-09 -9.8856 0.12532E-09 -9.9020 0.96305E+00 -0.0164
41 FeO+ 0.14360E-14 -14.8429 0.13829E-14 -14.8592 0.96307E+00 -0.0163
43 FeO2- 0.10264E-11 -11.9887 0.98850E-12 -12.0050 0.96305E+00 -0.0164
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17514E-09 -9.7566 0.17513E-09 -9.7566 0.99993E+00 0.0000
46 MgCO3,aq 0.26552E-07 -7.5759 0.26552E-07 -7.5759 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.25564E-08 -8.5924 0.24620E-08 -8.6087 0.96307E+00 -0.0163
48 MgCl+ 0.20713E-08 -8.6838 0.19948E-08 -8.7001 0.96307E+00 -0.0163
49 MgOH+ 0.11480E-06 -6.9401 0.11056E-06 -6.9564 0.96307E+00 -0.0163
50 NaCl,aq 0.34128E-08 -8.4669 0.34128E-08 -8.4669 0.10000E+01 0.0000
51 NaOH,aq 0.25094E-08 -8.6004 0.25094E-08 -8.6004 0.10000E+01 0.0000
53 OH- 0.27492E-04 -4.5608 0.26476E-04 -4.5772 0.96304E+00 -0.0164
56 H2S,aq 0.40097E-09 -9.3969 0.40095E-09 -9.3969 0.99993E+00 0.0000
57 S2-2 0.10519E-16 -16.9780 0.95491E-17 -17.0200 0.90778E+00 -0.0420
63 SO3-2 0.13518E-14 -14.8691 0.12274E-14 -14.9110 0.90798E+00 -0.0419
64 HSO3- 0.77828E-17 -17.1089 0.74952E-17 -17.1252 0.96305E+00 -0.0164
65 HSO4- 0.86618E-12 -12.0624 0.83421E-12 -12.0787 0.96309E+00 -0.0163
67 S2O3-2 0.62370E-16 -16.2050 0.56618E-16 -16.2470 0.90778E+00 -0.0420
Charge balance for all species = 0.3040E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3998945E-09 -.3329595E-04 -.3355990E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999857E+06 0.0000
3 Cl- 0.1379713E-03 0.1379777E-03 0.4891662E+01 5.5378
4 SO4-- 0.2522964E-04 0.2526866E-04 0.2427317E+01 14.1886
5 HCO3- 0.1149180E-04 0.1307016E-04 0.7974947E+00 4.4584
6 HS- 0.1117130E-06 0.1121575E-06 0.3709226E-02 2.4461
7 H4SiO4 0.1048909E-04 0.1461403E-04 0.1404616E+01 -4.9793
8 Ca++ 0.1459954E-04 0.1468522E-04 0.5885469E+00 13.9510
9 Mg++ 0.2262064E-04 0.2276814E-04 0.5535320E+00 14.1411
10 Fe++ 0.1257723E-08 0.2918281E-08 0.1629752E-03 9.8862
11 Na+ 0.1600339E-03 0.1600807E-03 0.3680178E+01 5.6022
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3718770E-04 -.3329554E-04 -.3892164E-05 0.0000000E+00
2 H2O 0.5550759E+02 0.5550759E+02 0.2015349E-05 0.0000000E+00
3 Cl- 0.1379760E-03 0.1379760E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2554643E-04 0.2526835E-04 0.2780844E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2637743E-07 0.1121561E-06 -.1385335E-06 0.0000000E+00
7 H4SiO4 0.1461385E-04 0.1461385E-04 0.0000000E+00 0.0000000E+00
8 Ca++ 0.1468504E-04 0.1468504E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2276786E-04 0.2276786E-04 0.0000000E+00 0.0000000E+00
10 Fe++ 0.2157818E-05 0.2918245E-08 0.2154900E-05 0.0000000E+00
11 Na+ 0.1600788E-03 0.1600788E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.8470E-21 Mass of aqueous solution: 0.100000E+04 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0020000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1043E-05 -5.982 0.1665E-03 -3.779 95.21 0.3156E-04
pyrite 0.6978E-07 -7.156 0.8372E-05 -5.077 4.787 0.1670E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 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 = 0.000175 g Volume = 0.000033 cm3
Porosity: 99.9967% V(tot) - V(min): 0.10008E+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: 0.0020000 g log = -2.6990
Original solution: 999.9992902 g
Original solution / Rock added: 499999.65 (Water/Rock Ratio), log = 5.6990
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9908E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.8846E-05 1.0005 0.2771E-06 0.2770E-06
CH4,gas 0.1785E-08 1.0008 0.5593E-10 0.5589E-10
H2,gas 0.7201E-05 1.0000 0.2255E-06 0.2255E-06
H2S,gas 0.1062E-06 0.9998 0.3325E-08 0.3325E-08
S2,gas 0.2704E-27 1.0000 0.8467E-29 0.8467E-29
CO,gas 0.6205E-15 1.0000 0.1943E-16 0.1943E-16
SO3,gas 0.1444E-45 1.0000 0.4521E-47 0.4521E-47
O2,gas 0.9146E-02 1.0000 0.2864E-03 0.2864E-03
SO2,gas 0.4541E-23 1.0000 0.1422E-24 0.1422E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00
54 lizardite 31.34 32.46 1.12 0.093 -0.15304E+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 -14.37 -7.56 -2.519 0.10310E+05 -6.557
3 CH4,gas 3.97 -7.28 -11.25 -2.813 0.15351E+05 -10.252
4 H2,gas 9.42 1.77 -7.65 -4.370 0.10433E+05 -6.647
5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12931E+05 -8.478
6 S2,gas -6.24 -36.31 -30.07 -4.627 0.41027E+05 -29.072
7 CO,gas 5.11 -12.60 -17.71 -5.450 0.24164E+05 -16.712
8 SO3,gas 24.88 -23.47 -48.34 -12.086 0.65956E+05 -47.345
9 O2,gas 66.26 -3.54 -69.80 -46.534 0.95229E+05 -68.801
10 SO2,gas 4.15 -21.70 -25.85 -6.893 0.35263E+05 -24.847
11 HCl,gas 7.30 -13.29 -20.59 -10.297 0.28096E+05 -20.594
19 ankerite -0.28 -4.90 -4.63 -0.771 0.63106E+04
22 aragonite 2.03 -0.42 -2.45 -0.816 0.33398E+04
23 brucite 16.44 14.14 -2.30 -0.459 0.31325E+04
24 calcite 1.87 -0.42 -2.29 -0.763 0.31225E+04
25 chrysotile 32.29 32.46 0.17 0.014 -0.23576E+03
27 chlorite-Al-free 63.75 64.93 1.18 0.049 -0.16151E+04
29 coesite -3.00 -4.98 -1.98 -0.659 0.26978E+04
31 cristobalite -3.11 -4.98 -1.87 -0.623 0.25490E+04
35 diopside 21.68 18.13 -3.55 -0.355 0.48382E+04
37 dolomite,ordered 3.05 -0.65 -3.70 -0.616 0.50420E+04
46 greenalite 22.57 19.70 -2.87 -0.239 0.39169E+04
55 magnesite 2.40 -0.23 -2.63 -0.877 0.35877E+04
56 magnetite 28.64 27.89 -0.75 -0.061 0.10274E+04
59 magnesioferrite 36.36 32.14 -4.22 -0.345 0.57576E+04
70 pyrrhotite -3.74 -6.50 -2.75 -0.918 0.37554E+04
71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.694 0.25732E+04
72 quartz -3.75 -4.98 -1.23 -0.410 0.16787E+04
77 siderite -1.76 -4.48 -2.73 -0.909 0.37198E+04
81 talc 23.39 22.51 -0.89 -0.052 0.12116E+04
85 tridymite -3.25 -4.98 -1.72 -0.575 0.23526E+04
88 troilite-low -4.00 -6.50 -2.49 -0.831 0.33994E+04
92 wollastonite 13.43 8.97 -4.46 -0.892 0.60844E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -4.98 -1.46 -0.488 0.19979E+04
97 sepiolite 31.53 26.69 -4.84 -0.255 0.66081E+04
100 gypsum -4.58 -9.52 -4.94 -1.234 0.67349E+04
103 tobermorite 11.34 6.64 -4.70 -1.281 0.64072E+04
105 dolomite,disordered 4.07 -0.65 -4.72 -0.786 0.64332E+04
106 ferrous-oxide 13.53 9.89 -3.65 -0.912 0.49771E+04
110 silica-amorphous -2.46 -4.98 -2.52 -0.839 0.34345E+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 = 7 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0020000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2724827E-03 Osmotic coef. = 0.9911
True ionic strength = .2855338E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.52842E-09 -9.2770 0.50918E-09 -9.2931 0.96360E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96346E+00 -0.0162
4 SO4-- 0.25228E-04 -4.5981 0.22941E-04 -4.6394 0.90935E+00 -0.0413
5 HCO3- 0.11839E-04 -4.9267 0.11407E-04 -4.9428 0.96348E+00 -0.0162
6 HS- 0.81376E-07 -7.0895 0.78403E-07 -7.1057 0.96346E+00 -0.0162
7 H4SiO4 0.90625E-05 -5.0428 0.90625E-05 -5.0428 0.10000E+01 0.0000
8 Ca++ 0.14609E-04 -4.8354 0.13283E-04 -4.8767 0.90925E+00 -0.0413
9 Mg++ 0.18391E-04 -4.7354 0.16721E-04 -4.7767 0.90920E+00 -0.0413
10 Fe++ 0.20364E-08 -8.6911 0.18515E-08 -8.7325 0.90921E+00 -0.0413
11 Na+ 0.16005E-03 -3.7957 0.15420E-03 -3.8119 0.96346E+00 -0.0162
12 HSiO3- 0.26667E-05 -5.5740 0.25693E-05 -5.5902 0.96346E+00 -0.0162
13 Ca(HSiO3)+ 0.36170E-09 -9.4417 0.34849E-09 -9.4578 0.96348E+00 -0.0162
14 Mg(HSiO3)+ 0.80964E-09 -9.0917 0.78008E-09 -9.1079 0.96348E+00 -0.0162
15 NaHSiO3,aq 0.26776E-07 -7.5723 0.26776E-07 -7.5723 0.10000E+01 0.0000
16 CH4,aq 0.50126E-13 -13.2999 0.50123E-13 -13.3000 0.99994E+00 0.0000
21 CO,aq 0.22144E-19 -19.6548 0.22144E-19 -19.6548 0.10000E+01 0.0000
22 CO2,aq 0.12723E-07 -7.8954 0.12722E-07 -7.8954 0.99994E+00 0.0000
23 CO3-2 0.11675E-05 -5.9327 0.10617E-05 -5.9740 0.90932E+00 -0.0413
24 CaCO3,aq 0.29861E-07 -7.5249 0.29861E-07 -7.5249 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.17476E-08 -8.7575 0.16838E-08 -8.7737 0.96348E+00 -0.0162
26 CaCl+ 0.93306E-09 -9.0301 0.89898E-09 -9.0462 0.96348E+00 -0.0162
27 CaCl2,aq 0.52995E-13 -13.2758 0.52995E-13 -13.2758 0.10000E+01 0.0000
28 CaOH+ 0.39665E-08 -8.4016 0.38217E-08 -8.4177 0.96348E+00 -0.0162
29 CaSO4,aq 0.39221E-07 -7.4065 0.39221E-07 -7.4065 0.10000E+01 0.0000
30 HCl,aq 0.13275E-13 -13.8770 0.13275E-13 -13.8770 0.10000E+01 0.0000
35 FeCl+ 0.17625E-12 -12.7539 0.16981E-12 -12.7700 0.96348E+00 -0.0162
38 FeO,aq 0.28193E-10 -10.5499 0.28193E-10 -10.5499 0.10000E+01 0.0000
39 FeOH+ 0.18363E-08 -8.7360 0.17693E-08 -8.7522 0.96348E+00 -0.0162
40 HFeO2- 0.91314E-10 -10.0395 0.87978E-10 -10.0556 0.96346E+00 -0.0162
41 FeO+ 0.18975E-14 -14.7218 0.18282E-14 -14.7380 0.96348E+00 -0.0162
43 FeO2- 0.77611E-12 -12.1101 0.74776E-12 -12.1262 0.96346E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15085E-09 -9.8214 0.15084E-09 -9.8215 0.99994E+00 0.0000
46 MgCO3,aq 0.16859E-07 -7.7732 0.16859E-07 -7.7732 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.21449E-08 -8.6686 0.20665E-08 -8.6848 0.96348E+00 -0.0162
48 MgCl+ 0.16868E-08 -8.7729 0.16252E-08 -8.7891 0.96348E+00 -0.0162
49 MgOH+ 0.70690E-07 -7.1506 0.68108E-07 -7.1668 0.96348E+00 -0.0162
50 NaCl,aq 0.34161E-08 -8.4665 0.34161E-08 -8.4665 0.10000E+01 0.0000
51 NaOH,aq 0.18992E-08 -8.7214 0.18992E-08 -8.7214 0.10000E+01 0.0000
53 OH- 0.20788E-04 -4.6822 0.20028E-04 -4.6984 0.96345E+00 -0.0162
56 H2S,aq 0.38628E-09 -9.4131 0.38626E-09 -9.4131 0.99994E+00 0.0000
57 S2-2 0.64749E-17 -17.1888 0.58878E-17 -17.2301 0.90932E+00 -0.0413
63 SO3-2 0.11643E-14 -14.9339 0.10589E-14 -14.9751 0.90952E+00 -0.0412
64 HSO3- 0.88722E-17 -17.0520 0.85480E-17 -17.0681 0.96346E+00 -0.0162
65 HSO4- 0.11464E-11 -11.9407 0.11046E-11 -11.9568 0.96350E+00 -0.0162
67 S2O3-2 0.60080E-16 -16.2213 0.54632E-16 -16.2626 0.90932E+00 -0.0413
Charge balance for all species = 0.2999E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.5284178E-09 -.2476159E-04 -.2495789E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000
3 Cl- 0.1379716E-03 0.1379777E-03 0.4891664E+01 5.4168
4 SO4-- 0.2522759E-04 0.2526678E-04 0.2427138E+01 13.9469
5 HCO3- 0.1183930E-04 0.1307016E-04 0.7974950E+00 4.3503
6 HS- 0.8137576E-07 0.8179952E-07 0.2705241E-02 2.1875
7 H4SiO4 0.9062503E-05 0.1175715E-04 0.1130030E+01 -5.0428
8 Ca++ 0.1460913E-04 0.1468522E-04 0.5885472E+00 13.7096
9 Mg++ 0.1839063E-04 0.1848282E-04 0.4493489E+00 13.8095
10 Fe++ 0.2036376E-08 0.3994686E-08 0.2230885E-03 9.8538
11 Na+ 0.1600486E-03 0.1600807E-03 0.3680179E+01 5.4812
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3718770E-04 -.2476128E-04 -.1242642E-04 0.0000000E+00
2 H2O 0.5550759E+02 0.5550759E+02 0.3410455E-05 0.0000000E+00
3 Cl- 0.1379760E-03 0.1379760E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2554643E-04 0.2526647E-04 0.2799647E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2637743E-07 0.8179852E-07 -.1081759E-06 0.0000000E+00
7 H4SiO4 0.1461385E-04 0.1175701E-04 0.2856842E-05 0.0000000E+00
8 Ca++ 0.1468504E-04 0.1468504E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2276786E-04 0.1848259E-04 0.4285263E-05 0.0000000E+00
10 Fe++ 0.2157818E-05 0.3994637E-08 0.2153823E-05 0.0000000E+00
11 Na+ 0.1600788E-03 0.1600788E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1694E-20 Mass of aqueous solution: 0.100000E+04 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0020000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1034E-05 -5.985 0.1651E-03 -3.782 28.91 0.3130E-04
pyrite 0.8589E-07 -7.066 0.1031E-04 -4.987 1.804 0.2056E-05
lizardite 0.1428E-05 -5.845 0.3958E-03 -3.402 69.29 0.1521E-03
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
pyrite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 0.1000E+01 0.1000E+01 1.0000 0.000
Solid products produced: Mass = 0.000571 g Volume = 0.000185 cm3
Porosity: 99.9815% V(tot) - V(min): 0.10006E+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: 0.0020000 g log = -2.6990
Original solution: 999.9992902 g
Original solution / Rock added: 499999.65 (Water/Rock Ratio), log = 5.6990
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9877E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1201E-04 1.0005 0.3776E-06 0.3774E-06
CH4,gas 0.1334E-08 1.0008 0.4194E-10 0.4191E-10
H2,gas 0.6183E-05 1.0000 0.1942E-06 0.1942E-06
H2S,gas 0.1020E-06 0.9998 0.3203E-08 0.3204E-08
S2,gas 0.3372E-27 1.0000 0.1059E-28 0.1059E-28
CO,gas 0.7258E-15 1.0000 0.2280E-16 0.2280E-16
SO3,gas 0.2520E-45 1.0000 0.7914E-47 0.7914E-47
O2,gas 0.1229E-01 1.0000 0.3860E-03 0.3860E-03
SO2,gas 0.6824E-23 1.0000 0.2143E-24 0.2143E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
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 -14.24 -7.42 -2.474 0.10127E+05 -6.423
3 CH4,gas 3.97 -7.41 -11.38 -2.844 0.15522E+05 -10.377
4 H2,gas 9.42 1.71 -7.71 -4.407 0.10521E+05 -6.712
5 H2S,gas -6.90 -16.40 -9.49 -4.747 0.12953E+05 -8.494
6 S2,gas -6.24 -36.21 -29.98 -4.612 0.40894E+05 -28.975
7 CO,gas 5.11 -12.53 -17.64 -5.428 0.24069E+05 -16.642
8 SO3,gas 24.88 -23.23 -48.10 -12.025 0.65624E+05 -47.102
9 O2,gas 66.26 -3.41 -69.67 -46.448 0.95052E+05 -68.671
10 SO2,gas 4.15 -21.52 -25.67 -6.845 0.35020E+05 -24.669
11 HCl,gas 7.30 -13.17 -20.47 -10.236 0.27930E+05 -20.472
19 ankerite -0.28 -4.91 -4.63 -0.772 0.63177E+04
22 aragonite 2.03 -0.53 -2.56 -0.852 0.34859E+04
23 brucite 16.44 13.81 -2.63 -0.526 0.35848E+04
24 calcite 1.87 -0.53 -2.40 -0.799 0.32686E+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
29 coesite -3.00 -5.04 -2.04 -0.680 0.27845E+04
31 cristobalite -3.11 -5.04 -1.93 -0.644 0.26357E+04
35 diopside 21.68 17.43 -4.25 -0.425 0.57932E+04
37 dolomite,ordered 3.05 -0.95 -4.00 -0.667 0.54572E+04
46 greenalite 22.57 19.48 -3.10 -0.258 0.42228E+04
55 magnesite 2.40 -0.43 -2.83 -0.942 0.38568E+04
56 magnetite 28.64 27.85 -0.79 -0.064 0.10717E+04
59 magnesioferrite 36.36 31.81 -4.55 -0.372 0.62100E+04
70 pyrrhotite -3.74 -6.55 -2.80 -0.934 0.38218E+04
71 pyrrhotiteFe0.875 -6.07 -7.99 -1.92 -0.707 0.26231E+04
72 quartz -3.75 -5.04 -1.29 -0.431 0.17653E+04
77 siderite -1.76 -4.38 -2.62 -0.875 0.35808E+04
81 talc 23.39 21.26 -2.14 -0.126 0.29152E+04
85 tridymite -3.25 -5.04 -1.79 -0.596 0.24392E+04
88 troilite-low -4.00 -6.55 -2.54 -0.847 0.34657E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.65004E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.04 -1.53 -0.509 0.20845E+04
100 gypsum -4.58 -9.52 -4.93 -1.234 0.67326E+04
103 tobermorite 11.34 6.38 -4.96 -1.354 0.67682E+04
106 ferrous-oxide 13.53 9.85 -3.68 -0.920 0.50213E+04
110 silica-amorphous -2.46 -5.04 -2.58 -0.860 0.35211E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0020000 g
New total amount of reactant added: 0.0030000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0030000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2722524E-03 Osmotic coef. = 0.9911
True ionic strength = .2854431E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.52111E-09 -9.2831 0.50214E-09 -9.2992 0.96360E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162
4 SO4-- 0.25106E-04 -4.6002 0.22830E-04 -4.6415 0.90936E+00 -0.0413
5 HCO3- 0.11824E-04 -4.9272 0.11392E-04 -4.9434 0.96348E+00 -0.0162
6 HS- 0.82697E-07 -7.0825 0.79676E-07 -7.0987 0.96347E+00 -0.0162
7 H4SiO4 0.87644E-05 -5.0573 0.87644E-05 -5.0573 0.10000E+01 0.0000
8 Ca++ 0.14715E-04 -4.8322 0.13380E-04 -4.8735 0.90926E+00 -0.0413
9 Mg++ 0.18288E-04 -4.7378 0.16628E-04 -4.7792 0.90921E+00 -0.0413
10 Fe++ 0.19890E-08 -8.7014 0.18085E-08 -8.7427 0.90922E+00 -0.0413
11 Na+ 0.16005E-03 -3.7957 0.15420E-03 -3.8119 0.96346E+00 -0.0162
12 HSiO3- 0.26152E-05 -5.5825 0.25196E-05 -5.5987 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.35729E-09 -9.4470 0.34424E-09 -9.4631 0.96348E+00 -0.0162
14 Mg(HSiO3)+ 0.78959E-09 -9.1026 0.76076E-09 -9.1188 0.96348E+00 -0.0162
15 NaHSiO3,aq 0.26260E-07 -7.5807 0.26260E-07 -7.5807 0.10000E+01 0.0000
16 CH4,aq 0.51121E-13 -13.2914 0.51118E-13 -13.2914 0.99994E+00 0.0000
21 CO,aq 0.22000E-19 -19.6576 0.22000E-19 -19.6576 0.10000E+01 0.0000
22 CO2,aq 0.12531E-07 -7.9020 0.12530E-07 -7.9020 0.99994E+00 0.0000
23 CO3-2 0.11824E-05 -5.9273 0.10752E-05 -5.9685 0.90933E+00 -0.0413
24 CaCO3,aq 0.30461E-07 -7.5163 0.30461E-07 -7.5163 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.17581E-08 -8.7550 0.16939E-08 -8.7711 0.96348E+00 -0.0162
26 CaCl+ 0.93986E-09 -9.0269 0.90554E-09 -9.0431 0.96348E+00 -0.0162
27 CaCl2,aq 0.53381E-13 -13.2726 0.53381E-13 -13.2726 0.10000E+01 0.0000
28 CaOH+ 0.40514E-08 -8.3924 0.39035E-08 -8.4085 0.96348E+00 -0.0162
29 CaSO4,aq 0.39316E-07 -7.4054 0.39316E-07 -7.4054 0.10000E+01 0.0000
30 HCl,aq 0.13092E-13 -13.8830 0.13092E-13 -13.8830 0.10000E+01 0.0000
35 FeCl+ 0.17215E-12 -12.7641 0.16587E-12 -12.7802 0.96348E+00 -0.0162
38 FeO,aq 0.28316E-10 -10.5480 0.28316E-10 -10.5480 0.10000E+01 0.0000
39 FeOH+ 0.18188E-08 -8.7402 0.17524E-08 -8.7564 0.96348E+00 -0.0162
40 HFeO2- 0.92999E-10 -10.0315 0.89602E-10 -10.0477 0.96347E+00 -0.0162
41 FeO+ 0.18712E-14 -14.7279 0.18029E-14 -14.7440 0.96348E+00 -0.0162
43 FeO2- 0.78700E-12 -12.1040 0.75825E-12 -12.1202 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15218E-09 -9.8177 0.15217E-09 -9.8177 0.99994E+00 0.0000
46 MgCO3,aq 0.16979E-07 -7.7701 0.16979E-07 -7.7701 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.21302E-08 -8.6716 0.20524E-08 -8.6877 0.96348E+00 -0.0162
48 MgCl+ 0.16775E-08 -8.7753 0.16162E-08 -8.7915 0.96348E+00 -0.0162
49 MgOH+ 0.71283E-07 -7.1470 0.68680E-07 -7.1632 0.96348E+00 -0.0162
50 NaCl,aq 0.34162E-08 -8.4665 0.34162E-08 -8.4665 0.10000E+01 0.0000
51 NaOH,aq 0.19259E-08 -8.7154 0.19259E-08 -8.7154 0.10000E+01 0.0000
53 OH- 0.21079E-04 -4.6761 0.20309E-04 -4.6923 0.96346E+00 -0.0162
56 H2S,aq 0.38713E-09 -9.4121 0.38710E-09 -9.4122 0.99994E+00 0.0000
57 S2-2 0.66288E-17 -17.1786 0.60278E-17 -17.2198 0.90933E+00 -0.0413
63 SO3-2 0.11688E-14 -14.9323 0.10630E-14 -14.9734 0.90953E+00 -0.0412
64 HSO3- 0.87835E-17 -17.0563 0.84626E-17 -17.0725 0.96347E+00 -0.0162
65 HSO4- 0.11251E-11 -11.9488 0.10840E-11 -11.9650 0.96350E+00 -0.0161
67 S2O3-2 0.59920E-16 -16.2224 0.54487E-16 -16.2637 0.90933E+00 -0.0413
Charge balance for all species = 0.2995E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.5211050E-09 -.2501755E-04 -.2521588E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000
3 Cl- 0.1379726E-03 0.1379786E-03 0.4891697E+01 5.4228
4 SO4-- 0.2510558E-04 0.2514486E-04 0.2415427E+01 13.9569
5 HCO3- 0.1182394E-04 0.1307016E-04 0.7974951E+00 4.3558
6 HS- 0.8269733E-07 0.8312227E-07 0.2748987E-02 2.2005
7 H4SiO4 0.8764423E-05 0.1140699E-04 0.1096375E+01 -5.0573
8 Ca++ 0.1471533E-04 0.1479221E-04 0.5928352E+00 13.7248
9 Mg++ 0.1828828E-04 0.1838113E-04 0.4468768E+00 13.8192
10 Fe++ 0.1989045E-08 0.3931670E-08 0.2195693E-03 9.8557
11 Na+ 0.1600530E-03 0.1600846E-03 0.3680269E+01 5.4873
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6230155E-04 -.2501724E-04 -.3728431E-04 0.0000000E+00
2 H2O 0.5550759E+02 0.5550758E+02 0.8189582E-05 0.0000000E+00
3 Cl- 0.1379769E-03 0.1379769E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2556741E-04 0.2514455E-04 0.4228602E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3956614E-07 0.8312124E-07 -.1226874E-06 0.0000000E+00
7 H4SiO4 0.2192077E-04 0.1140685E-04 0.1051392E-04 0.0000000E+00
8 Ca++ 0.1479203E-04 0.1479203E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3415179E-04 0.1838091E-04 0.1577088E-04 0.0000000E+00
10 Fe++ 0.3236727E-05 0.3931621E-08 0.3232795E-05 0.0000000E+00
11 Na+ 0.1600826E-03 0.1600826E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.100000E+04 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0030000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1541E-05 -5.812 0.2462E-03 -3.609 14.30 0.4666E-04
lizardite 0.5257E-05 -5.279 0.1457E-02 -2.837 84.65 0.5596E-03
pyrite 0.1501E-06 -6.824 0.1801E-04 -4.745 1.046 0.3593E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.001721 g Volume = 0.000610 cm3
Porosity: 99.9391% V(tot) - V(min): 0.10006E+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: 0.0030000 g log = -2.5229
Original solution: 999.9992902 g
Original solution / Rock added: 333333.10 (Water/Rock Ratio), log = 5.5229
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9879E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1184E-04 1.0005 0.3719E-06 0.3717E-06
CH4,gas 0.1361E-08 1.0008 0.4278E-10 0.4274E-10
H2,gas 0.6238E-05 1.0000 0.1959E-06 0.1959E-06
H2S,gas 0.1022E-06 0.9998 0.3210E-08 0.3211E-08
S2,gas 0.3329E-27 1.0000 0.1045E-28 0.1045E-28
CO,gas 0.7213E-15 1.0000 0.2265E-16 0.2265E-16
SO3,gas 0.2439E-45 1.0000 0.7659E-47 0.7659E-47
O2,gas 0.1208E-01 1.0000 0.3793E-03 0.3793E-03
SO2,gas 0.6664E-23 1.0000 0.2093E-24 0.2093E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.24 -7.43 -2.477 0.10136E+05 -6.430
3 CH4,gas 3.97 -7.40 -11.37 -2.842 0.15510E+05 -10.369
4 H2,gas 9.42 1.71 -7.71 -4.405 0.10516E+05 -6.708
5 H2S,gas -6.90 -16.40 -9.49 -4.747 0.12952E+05 -8.494
6 S2,gas -6.24 -36.22 -29.98 -4.612 0.40902E+05 -28.981
7 CO,gas 5.11 -12.53 -17.64 -5.429 0.24073E+05 -16.645
8 SO3,gas 24.88 -23.24 -48.12 -12.029 0.65644E+05 -47.116
9 O2,gas 66.26 -3.42 -69.68 -46.453 0.95062E+05 -68.679
10 SO2,gas 4.15 -21.53 -25.68 -6.848 0.35034E+05 -24.679
11 HCl,gas 7.30 -13.18 -20.48 -10.239 0.27938E+05 -20.478
19 ankerite -0.28 -4.90 -4.63 -0.771 0.63123E+04
22 aragonite 2.03 -0.52 -2.55 -0.849 0.34741E+04
23 brucite 16.44 13.82 -2.62 -0.524 0.35716E+04
24 calcite 1.87 -0.52 -2.39 -0.796 0.32568E+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
29 coesite -3.00 -5.06 -2.06 -0.685 0.28043E+04
31 cristobalite -3.11 -5.06 -1.95 -0.649 0.26555E+04
35 diopside 21.68 17.43 -4.25 -0.425 0.57988E+04
37 dolomite,ordered 3.05 -0.94 -3.99 -0.665 0.54412E+04
46 greenalite 22.57 19.45 -3.12 -0.260 0.42547E+04
55 magnesite 2.40 -0.42 -2.82 -0.941 0.38526E+04
56 magnetite 28.64 27.86 -0.78 -0.064 0.10691E+04
59 magnesioferrite 36.36 31.82 -4.54 -0.371 0.61968E+04
70 pyrrhotite -3.74 -6.54 -2.80 -0.933 0.38179E+04
71 pyrrhotiteFe0.875 -6.07 -7.99 -1.92 -0.706 0.26202E+04
72 quartz -3.75 -5.06 -1.31 -0.436 0.17851E+04
77 siderite -1.76 -4.39 -2.63 -0.876 0.35872E+04
81 talc 23.39 21.23 -2.17 -0.127 0.29549E+04
85 tridymite -3.25 -5.06 -1.80 -0.601 0.24590E+04
88 troilite-low -4.00 -6.54 -2.54 -0.846 0.34618E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.64994E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.06 -1.54 -0.514 0.21044E+04
100 gypsum -4.58 -9.52 -4.93 -1.233 0.67312E+04
103 tobermorite 11.34 6.38 -4.96 -1.354 0.67707E+04
106 ferrous-oxide 13.53 9.86 -3.68 -0.920 0.50187E+04
110 silica-amorphous -2.46 -5.06 -2.60 -0.865 0.35409E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0030000 g
New total amount of reactant added: 0.0040000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0040000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2720299E-03 Osmotic coef. = 0.9912
True ionic strength = .2853641E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.51380E-09 -9.2892 0.49510E-09 -9.3053 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162
4 SO4-- 0.24984E-04 -4.6023 0.22719E-04 -4.6436 0.90937E+00 -0.0413
5 HCO3- 0.11808E-04 -4.9278 0.11377E-04 -4.9440 0.96348E+00 -0.0162
6 HS- 0.84057E-07 -7.0754 0.80987E-07 -7.0916 0.96347E+00 -0.0162
7 H4SiO4 0.84695E-05 -5.0721 0.84695E-05 -5.0721 0.10000E+01 0.0000
8 Ca++ 0.14822E-04 -4.8291 0.13477E-04 -4.8704 0.90927E+00 -0.0413
9 Mg++ 0.18190E-04 -4.7402 0.16538E-04 -4.7815 0.90922E+00 -0.0413
10 Fe++ 0.19422E-08 -8.7117 0.17659E-08 -8.7530 0.90923E+00 -0.0413
11 Na+ 0.16006E-03 -3.7957 0.15421E-03 -3.8119 0.96346E+00 -0.0162
12 HSiO3- 0.25631E-05 -5.5912 0.24694E-05 -5.6074 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.35270E-09 -9.4526 0.33982E-09 -9.4687 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.76969E-09 -9.1137 0.74159E-09 -9.1298 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.25737E-07 -7.5894 0.25737E-07 -7.5894 0.10000E+01 0.0000
16 CH4,aq 0.52146E-13 -13.2828 0.52142E-13 -13.2828 0.99994E+00 0.0000
21 CO,aq 0.21855E-19 -19.6605 0.21855E-19 -19.6605 0.10000E+01 0.0000
22 CO2,aq 0.12339E-07 -7.9087 0.12338E-07 -7.9087 0.99994E+00 0.0000
23 CO3-2 0.11975E-05 -5.9217 0.10890E-05 -5.9630 0.90934E+00 -0.0413
24 CaCO3,aq 0.31076E-07 -7.5076 0.31076E-07 -7.5076 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.17684E-08 -8.7524 0.17039E-08 -8.7686 0.96349E+00 -0.0162
26 CaCl+ 0.94666E-09 -9.0238 0.91209E-09 -9.0400 0.96349E+00 -0.0162
27 CaCl2,aq 0.53768E-13 -13.2695 0.53768E-13 -13.2695 0.10000E+01 0.0000
28 CaOH+ 0.41387E-08 -8.3831 0.39876E-08 -8.3993 0.96349E+00 -0.0162
29 CaSO4,aq 0.39408E-07 -7.4044 0.39408E-07 -7.4044 0.10000E+01 0.0000
30 HCl,aq 0.12908E-13 -13.8891 0.12908E-13 -13.8891 0.10000E+01 0.0000
35 FeCl+ 0.16811E-12 -12.7744 0.16197E-12 -12.7906 0.96349E+00 -0.0162
38 FeO,aq 0.28441E-10 -10.5461 0.28441E-10 -10.5461 0.10000E+01 0.0000
39 FeOH+ 0.18013E-08 -8.7444 0.17355E-08 -8.7606 0.96349E+00 -0.0162
40 HFeO2- 0.94737E-10 -10.0235 0.91276E-10 -10.0396 0.96347E+00 -0.0162
41 FeO+ 0.18450E-14 -14.7340 0.17776E-14 -14.7502 0.96349E+00 -0.0162
43 FeO2- 0.79818E-12 -12.0979 0.76902E-12 -12.1141 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15352E-09 -9.8138 0.15351E-09 -9.8139 0.99994E+00 0.0000
46 MgCO3,aq 0.17105E-07 -7.7669 0.17105E-07 -7.7669 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.21159E-08 -8.6745 0.20386E-08 -8.6907 0.96349E+00 -0.0162
48 MgCl+ 0.16685E-08 -8.7777 0.16076E-08 -8.7938 0.96349E+00 -0.0162
49 MgOH+ 0.71907E-07 -7.1432 0.69281E-07 -7.1594 0.96349E+00 -0.0162
50 NaCl,aq 0.34164E-08 -8.4664 0.34164E-08 -8.4664 0.10000E+01 0.0000
51 NaOH,aq 0.19533E-08 -8.7092 0.19533E-08 -8.7092 0.10000E+01 0.0000
53 OH- 0.21379E-04 -4.6700 0.20597E-04 -4.6862 0.96346E+00 -0.0162
56 H2S,aq 0.38798E-09 -9.4112 0.38796E-09 -9.4112 0.99994E+00 0.0000
57 S2-2 0.67884E-17 -17.1682 0.61730E-17 -17.2095 0.90934E+00 -0.0413
63 SO3-2 0.11734E-14 -14.9305 0.10673E-14 -14.9717 0.90954E+00 -0.0412
64 HSO3- 0.86948E-17 -17.0607 0.83771E-17 -17.0769 0.96347E+00 -0.0162
65 HSO4- 0.11040E-11 -11.9571 0.10637E-11 -11.9732 0.96350E+00 -0.0161
67 S2O3-2 0.59760E-16 -16.2236 0.54343E-16 -16.2649 0.90934E+00 -0.0413
Charge balance for all species = 0.2995E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.5138043E-09 -.2528116E-04 -.2548158E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000
3 Cl- 0.1379735E-03 0.1379795E-03 0.4891730E+01 5.4289
4 SO4-- 0.2498358E-04 0.2502295E-04 0.2403716E+01 13.9670
5 HCO3- 0.1180821E-04 0.1307016E-04 0.7974952E+00 4.3613
6 HS- 0.8405710E-07 0.8448322E-07 0.2793996E-02 2.2137
7 H4SiO4 0.8469487E-05 0.1105940E-04 0.1062966E+01 -5.0721
8 Ca++ 0.1482152E-04 0.1489921E-04 0.5971233E+00 13.7402
9 Mg++ 0.1818973E-04 0.1828329E-04 0.4444981E+00 13.8291
10 Fe++ 0.1942238E-08 0.3869177E-08 0.2160793E-03 9.8576
11 Na+ 0.1600574E-03 0.1600885E-03 0.3680359E+01 5.4934
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8741540E-04 -.2528084E-04 -.6213456E-04 0.0000000E+00
2 H2O 0.5550759E+02 0.5550757E+02 0.1296747E-04 0.0000000E+00
3 Cl- 0.1379778E-03 0.1379778E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2558839E-04 0.2502264E-04 0.5657531E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.5275485E-07 0.8448216E-07 -.1372370E-06 0.0000000E+00
7 H4SiO4 0.2922770E-04 0.1105926E-04 0.1816843E-04 0.0000000E+00
8 Ca++ 0.1489902E-04 0.1489902E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.4553571E-04 0.1828306E-04 0.2725265E-04 0.0000000E+00
10 Fe++ 0.4315636E-05 0.3869128E-08 0.4311767E-05 0.0000000E+00
11 Na+ 0.1600865E-03 0.1600865E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1525E-19 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0040000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.2049E-05 -5.689 0.3272E-03 -3.485 11.40 0.6201E-04
lizardite 0.9084E-05 -5.042 0.2517E-02 -2.599 87.70 0.9671E-03
pyrite 0.2143E-06 -6.669 0.2571E-04 -4.590 0.8956 0.5129E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.002870 g Volume = 0.001034 cm3
Porosity: 99.8967% V(tot) - V(min): 0.10006E+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: 0.0040000 g log = -2.3979
Original solution: 999.9992902 g
Original solution / Rock added: 249999.82 (Water/Rock Ratio), log = 5.3979
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9881E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1166E-04 1.0005 0.3662E-06 0.3660E-06
CH4,gas 0.1389E-08 1.0008 0.4363E-10 0.4360E-10
H2,gas 0.6295E-05 1.0000 0.1976E-06 0.1976E-06
H2S,gas 0.1025E-06 0.9998 0.3217E-08 0.3218E-08
S2,gas 0.3286E-27 1.0000 0.1032E-28 0.1032E-28
CO,gas 0.7167E-15 1.0000 0.2250E-16 0.2250E-16
SO3,gas 0.2360E-45 1.0000 0.7410E-47 0.7410E-47
O2,gas 0.1187E-01 1.0000 0.3727E-03 0.3727E-03
SO2,gas 0.6505E-23 1.0000 0.2042E-24 0.2042E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.14541E-10
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.25 -7.44 -2.479 0.10145E+05 -6.436
3 CH4,gas 3.97 -7.39 -11.36 -2.840 0.15499E+05 -10.360
4 H2,gas 9.42 1.71 -7.70 -4.402 0.10511E+05 -6.704
5 H2S,gas -6.90 -16.40 -9.49 -4.746 0.12951E+05 -8.493
6 S2,gas -6.24 -36.22 -29.99 -4.613 0.40910E+05 -28.986
7 CO,gas 5.11 -12.53 -17.65 -5.430 0.24077E+05 -16.648
8 SO3,gas 24.88 -23.25 -48.13 -12.033 0.65663E+05 -47.130
9 O2,gas 66.26 -3.43 -69.69 -46.458 0.95072E+05 -68.687
10 SO2,gas 4.15 -21.54 -25.69 -6.851 0.35048E+05 -24.690
11 HCl,gas 7.30 -13.18 -20.48 -10.242 0.27946E+05 -20.484
19 ankerite -0.28 -4.90 -4.62 -0.770 0.63070E+04
22 aragonite 2.03 -0.51 -2.54 -0.846 0.34622E+04
23 brucite 16.44 13.83 -2.61 -0.522 0.35581E+04
24 calcite 1.87 -0.51 -2.38 -0.793 0.32450E+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
29 coesite -3.00 -5.07 -2.07 -0.690 0.28246E+04
31 cristobalite -3.11 -5.07 -1.96 -0.654 0.26758E+04
35 diopside 21.68 17.43 -4.25 -0.425 0.58048E+04
37 dolomite,ordered 3.05 -0.93 -3.98 -0.663 0.54250E+04
46 greenalite 22.57 19.43 -3.14 -0.262 0.42874E+04
55 magnesite 2.40 -0.42 -2.82 -0.940 0.38482E+04
56 magnetite 28.64 27.86 -0.78 -0.064 0.10665E+04
59 magnesioferrite 36.36 31.83 -4.53 -0.370 0.61832E+04
70 pyrrhotite -3.74 -6.54 -2.80 -0.932 0.38140E+04
71 pyrrhotiteFe0.875 -6.07 -7.98 -1.92 -0.706 0.26172E+04
72 quartz -3.75 -5.07 -1.32 -0.441 0.18054E+04
77 siderite -1.76 -4.39 -2.63 -0.878 0.35938E+04
81 talc 23.39 21.20 -2.20 -0.129 0.29954E+04
85 tridymite -3.25 -5.07 -1.82 -0.606 0.24793E+04
88 troilite-low -4.00 -6.54 -2.53 -0.845 0.34579E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.64987E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.07 -1.56 -0.519 0.21246E+04
100 gypsum -4.58 -9.51 -4.93 -1.233 0.67298E+04
103 tobermorite 11.34 6.37 -4.96 -1.355 0.67735E+04
105 dolomite,disordered 4.07 -0.93 -5.00 -0.833 0.68162E+04
106 ferrous-oxide 13.53 9.86 -3.68 -0.919 0.50161E+04
110 silica-amorphous -2.46 -5.07 -2.61 -0.870 0.35612E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0040000 g
New total amount of reactant added: 0.0050000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0050000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2718154E-03 Osmotic coef. = 0.9912
True ionic strength = .2852974E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.50652E-09 -9.2954 0.48808E-09 -9.3115 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162
4 SO4-- 0.24862E-04 -4.6045 0.22609E-04 -4.6457 0.90938E+00 -0.0413
5 HCO3- 0.11792E-04 -4.9284 0.11362E-04 -4.9446 0.96349E+00 -0.0162
6 HS- 0.85457E-07 -7.0683 0.82335E-07 -7.0844 0.96347E+00 -0.0162
7 H4SiO4 0.81778E-05 -5.0874 0.81778E-05 -5.0874 0.10000E+01 0.0000
8 Ca++ 0.14928E-04 -4.8260 0.13573E-04 -4.8673 0.90928E+00 -0.0413
9 Mg++ 0.18095E-04 -4.7424 0.16453E-04 -4.7838 0.90923E+00 -0.0413
10 Fe++ 0.18960E-08 -8.7222 0.17239E-08 -8.7635 0.90924E+00 -0.0413
11 Na+ 0.16006E-03 -3.7957 0.15421E-03 -3.8119 0.96347E+00 -0.0162
12 HSiO3- 0.25104E-05 -5.6003 0.24187E-05 -5.6164 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.34793E-09 -9.4585 0.33523E-09 -9.4747 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.74996E-09 -9.1250 0.72258E-09 -9.1411 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.25209E-07 -7.5984 0.25209E-07 -7.5984 0.10000E+01 0.0000
16 CH4,aq 0.53201E-13 -13.2741 0.53198E-13 -13.2741 0.99994E+00 0.0000
21 CO,aq 0.21708E-19 -19.6634 0.21708E-19 -19.6634 0.10000E+01 0.0000
22 CO2,aq 0.12147E-07 -7.9155 0.12147E-07 -7.9155 0.99994E+00 0.0000
23 CO3-2 0.12131E-05 -5.9161 0.11031E-05 -5.9574 0.90935E+00 -0.0413
24 CaCO3,aq 0.31706E-07 -7.4989 0.31706E-07 -7.4989 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.17787E-08 -8.7499 0.17137E-08 -8.7661 0.96349E+00 -0.0162
26 CaCl+ 0.95345E-09 -9.0207 0.91864E-09 -9.0369 0.96349E+00 -0.0162
27 CaCl2,aq 0.54155E-13 -13.2664 0.54155E-13 -13.2664 0.10000E+01 0.0000
28 CaOH+ 0.42283E-08 -8.3738 0.40739E-08 -8.3900 0.96349E+00 -0.0162
29 CaSO4,aq 0.39497E-07 -7.4034 0.39497E-07 -7.4034 0.10000E+01 0.0000
30 HCl,aq 0.12726E-13 -13.8953 0.12726E-13 -13.8953 0.10000E+01 0.0000
35 FeCl+ 0.16410E-12 -12.7849 0.15811E-12 -12.8010 0.96349E+00 -0.0162
38 FeO,aq 0.28568E-10 -10.5441 0.28568E-10 -10.5441 0.10000E+01 0.0000
39 FeOH+ 0.17837E-08 -8.7487 0.17185E-08 -8.7648 0.96349E+00 -0.0162
40 HFeO2- 0.96530E-10 -10.0153 0.93003E-10 -10.0315 0.96347E+00 -0.0162
41 FeO+ 0.18188E-14 -14.7402 0.17524E-14 -14.7564 0.96349E+00 -0.0162
43 FeO2- 0.80966E-12 -12.0917 0.78009E-12 -12.1079 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15490E-09 -9.8099 0.15489E-09 -9.8100 0.99994E+00 0.0000
46 MgCO3,aq 0.17237E-07 -7.7635 0.17237E-07 -7.7635 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.21020E-08 -8.6774 0.20253E-08 -8.6935 0.96349E+00 -0.0162
48 MgCl+ 0.16598E-08 -8.7799 0.15992E-08 -8.7961 0.96349E+00 -0.0162
49 MgOH+ 0.72563E-07 -7.1393 0.69913E-07 -7.1554 0.96349E+00 -0.0162
50 NaCl,aq 0.34165E-08 -8.4664 0.34165E-08 -8.4664 0.10000E+01 0.0000
51 NaOH,aq 0.19815E-08 -8.7030 0.19815E-08 -8.7030 0.10000E+01 0.0000
53 OH- 0.21686E-04 -4.6638 0.20894E-04 -4.6800 0.96346E+00 -0.0162
56 H2S,aq 0.38885E-09 -9.4102 0.38882E-09 -9.4102 0.99994E+00 0.0000
57 S2-2 0.69540E-17 -17.1578 0.63236E-17 -17.1990 0.90935E+00 -0.0413
63 SO3-2 0.11781E-14 -14.9288 0.10716E-14 -14.9700 0.90954E+00 -0.0412
64 HSO3- 0.86061E-17 -17.0652 0.82917E-17 -17.0814 0.96347E+00 -0.0162
65 HSO4- 0.10830E-11 -11.9654 0.10435E-11 -11.9815 0.96350E+00 -0.0161
67 S2O3-2 0.59601E-16 -16.2247 0.54199E-16 -16.2660 0.90935E+00 -0.0413
Charge balance for all species = 0.2996E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.5065158E-09 -.2555274E-04 -.2575532E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999862E+06 0.0000
3 Cl- 0.1379744E-03 0.1379805E-03 0.4891763E+01 5.4351
4 SO4-- 0.2486159E-04 0.2490105E-04 0.2392006E+01 13.9773
5 HCO3- 0.1179208E-04 0.1307017E-04 0.7974954E+00 4.3669
6 HS- 0.8545663E-07 0.8588397E-07 0.2840321E-02 2.2271
7 H4SiO4 0.8177794E-05 0.1071448E-04 0.1029815E+01 -5.0874
8 Ca++ 0.1492769E-04 0.1500620E-04 0.6014113E+00 13.7557
9 Mg++ 0.1809515E-04 0.1818946E-04 0.4422170E+00 13.8392
10 Fe++ 0.1895957E-08 0.3807210E-08 0.2126187E-03 9.8595
11 Na+ 0.1600618E-03 0.1600924E-03 0.3680448E+01 5.4996
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1125293E-03 -.2555242E-04 -.8697683E-04 0.0000000E+00
2 H2O 0.5550758E+02 0.5550757E+02 0.1774406E-04 0.0000000E+00
3 Cl- 0.1379787E-03 0.1379787E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2560937E-04 0.2490073E-04 0.7086432E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.6594356E-07 0.8588288E-07 -.1518264E-06 0.0000000E+00
7 H4SiO4 0.3653462E-04 0.1071435E-04 0.2582027E-04 0.0000000E+00
8 Ca++ 0.1500601E-04 0.1500601E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.5691964E-04 0.1818923E-04 0.3873041E-04 0.0000000E+00
10 Fe++ 0.5394545E-05 0.3807162E-08 0.5390738E-05 0.0000000E+00
11 Na+ 0.1600904E-03 0.1600904E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0050000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.2556E-05 -5.592 0.4082E-03 -3.389 10.16 0.7737E-04
lizardite 0.1291E-04 -4.889 0.3578E-02 -2.446 89.01 0.1374E-02
pyrite 0.2784E-06 -6.555 0.3340E-04 -4.476 0.8311 0.6665E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.004019 g Volume = 0.001458 cm3
Porosity: 99.8544% V(tot) - V(min): 0.10005E+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: 0.0050000 g log = -2.3010
Original solution: 999.9992902 g
Original solution / Rock added: 199999.86 (Water/Rock Ratio), log = 5.3010
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9883E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1148E-04 1.0005 0.3605E-06 0.3603E-06
CH4,gas 0.1417E-08 1.0008 0.4452E-10 0.4448E-10
H2,gas 0.6353E-05 1.0000 0.1994E-06 0.1994E-06
H2S,gas 0.1027E-06 0.9998 0.3224E-08 0.3225E-08
S2,gas 0.3243E-27 1.0000 0.1018E-28 0.1018E-28
CO,gas 0.7120E-15 1.0000 0.2235E-16 0.2235E-16
SO3,gas 0.2283E-45 1.0000 0.7166E-47 0.7166E-47
O2,gas 0.1166E-01 1.0000 0.3661E-03 0.3661E-03
SO2,gas 0.6349E-23 1.0000 0.1993E-24 0.1993E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.14541E-10
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.26 -7.44 -2.481 0.10155E+05 -6.443
3 CH4,gas 3.97 -7.38 -11.35 -2.838 0.15487E+05 -10.351
4 H2,gas 9.42 1.72 -7.70 -4.400 0.10505E+05 -6.700
5 H2S,gas -6.90 -16.40 -9.49 -4.746 0.12949E+05 -8.492
6 S2,gas -6.24 -36.23 -29.99 -4.614 0.40918E+05 -28.992
7 CO,gas 5.11 -12.54 -17.65 -5.431 0.24081E+05 -16.651
8 SO3,gas 24.88 -23.27 -48.14 -12.036 0.65683E+05 -47.145
9 O2,gas 66.26 -3.44 -69.69 -46.463 0.95083E+05 -68.694
10 SO2,gas 4.15 -21.55 -25.70 -6.853 0.35063E+05 -24.700
11 HCl,gas 7.30 -13.19 -20.49 -10.245 0.27955E+05 -20.491
19 ankerite -0.28 -4.90 -4.62 -0.770 0.63017E+04
22 aragonite 2.03 -0.50 -2.53 -0.843 0.34504E+04
23 brucite 16.44 13.84 -2.60 -0.520 0.35443E+04
24 calcite 1.87 -0.50 -2.37 -0.790 0.32331E+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
29 coesite -3.00 -5.09 -2.09 -0.695 0.28453E+04
31 cristobalite -3.11 -5.09 -1.98 -0.659 0.26965E+04
35 diopside 21.68 17.42 -4.26 -0.426 0.58114E+04
37 dolomite,ordered 3.05 -0.92 -3.96 -0.661 0.54085E+04
46 greenalite 22.57 19.40 -3.17 -0.264 0.43210E+04
55 magnesite 2.40 -0.42 -2.82 -0.939 0.38436E+04
56 magnetite 28.64 27.86 -0.78 -0.064 0.10638E+04
59 magnesioferrite 36.36 31.84 -4.52 -0.369 0.61694E+04
70 pyrrhotite -3.74 -6.54 -2.79 -0.931 0.38100E+04
71 pyrrhotiteFe0.875 -6.07 -7.98 -1.92 -0.705 0.26142E+04
72 quartz -3.75 -5.09 -1.34 -0.446 0.18262E+04
77 siderite -1.76 -4.40 -2.64 -0.880 0.36004E+04
81 talc 23.39 21.17 -2.23 -0.131 0.30370E+04
85 tridymite -3.25 -5.09 -1.83 -0.611 0.25001E+04
88 troilite-low -4.00 -6.54 -2.53 -0.844 0.34540E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.64983E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.09 -1.57 -0.524 0.21454E+04
100 gypsum -4.58 -9.51 -4.93 -1.233 0.67284E+04
103 tobermorite 11.34 6.37 -4.97 -1.355 0.67766E+04
105 dolomite,disordered 4.07 -0.92 -4.98 -0.831 0.67998E+04
106 ferrous-oxide 13.53 9.86 -3.67 -0.919 0.50135E+04
110 silica-amorphous -2.46 -5.09 -2.63 -0.875 0.35819E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0050000 g
New total amount of reactant added: 0.0060000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0060000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2716093E-03 Osmotic coef. = 0.9912
True ionic strength = .2852435E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.49924E-09 -9.3017 0.48107E-09 -9.3178 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8764 0.96347E+00 -0.0162
4 SO4-- 0.24740E-04 -4.6066 0.22498E-04 -4.6479 0.90938E+00 -0.0413
5 HCO3- 0.11776E-04 -4.9290 0.11346E-04 -4.9452 0.96349E+00 -0.0162
6 HS- 0.86898E-07 -7.0610 0.83724E-07 -7.0772 0.96347E+00 -0.0162
7 H4SiO4 0.78895E-05 -5.1030 0.78895E-05 -5.1030 0.10000E+01 0.0000
8 Ca++ 0.15034E-04 -4.8229 0.13670E-04 -4.8642 0.90929E+00 -0.0413
9 Mg++ 0.18005E-04 -4.7446 0.16371E-04 -4.7859 0.90923E+00 -0.0413
10 Fe++ 0.18502E-08 -8.7328 0.16823E-08 -8.7741 0.90925E+00 -0.0413
11 Na+ 0.16007E-03 -3.7957 0.15422E-03 -3.8119 0.96347E+00 -0.0162
12 HSiO3- 0.24572E-05 -5.6096 0.23674E-05 -5.6257 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.34298E-09 -9.4647 0.33046E-09 -9.4809 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.73040E-09 -9.1364 0.70373E-09 -9.1526 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.24675E-07 -7.6077 0.24675E-07 -7.6077 0.10000E+01 0.0000
16 CH4,aq 0.54289E-13 -13.2653 0.54285E-13 -13.2653 0.99994E+00 0.0000
21 CO,aq 0.21560E-19 -19.6663 0.21560E-19 -19.6663 0.10000E+01 0.0000
22 CO2,aq 0.11956E-07 -7.9224 0.11955E-07 -7.9224 0.99994E+00 0.0000
23 CO3-2 0.12291E-05 -5.9104 0.11177E-05 -5.9517 0.90936E+00 -0.0413
24 CaCO3,aq 0.32352E-07 -7.4901 0.32352E-07 -7.4901 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.17888E-08 -8.7474 0.17235E-08 -8.7636 0.96349E+00 -0.0162
26 CaCl+ 0.96025E-09 -9.0176 0.92519E-09 -9.0338 0.96349E+00 -0.0162
27 CaCl2,aq 0.54541E-13 -13.2633 0.54541E-13 -13.2633 0.10000E+01 0.0000
28 CaOH+ 0.43205E-08 -8.3645 0.41627E-08 -8.3806 0.96349E+00 -0.0162
29 CaSO4,aq 0.39583E-07 -7.4025 0.39583E-07 -7.4025 0.10000E+01 0.0000
30 HCl,aq 0.12543E-13 -13.9016 0.12543E-13 -13.9016 0.10000E+01 0.0000
35 FeCl+ 0.16014E-12 -12.7955 0.15430E-12 -12.8116 0.96349E+00 -0.0162
38 FeO,aq 0.28697E-10 -10.5422 0.28697E-10 -10.5422 0.10000E+01 0.0000
39 FeOH+ 0.17660E-08 -8.7530 0.17015E-08 -8.7692 0.96349E+00 -0.0162
40 HFeO2- 0.98379E-10 -10.0071 0.94785E-10 -10.0233 0.96347E+00 -0.0162
41 FeO+ 0.17927E-14 -14.7465 0.17272E-14 -14.7626 0.96349E+00 -0.0162
43 FeO2- 0.82146E-12 -12.0854 0.79145E-12 -12.1016 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15630E-09 -9.8060 0.15629E-09 -9.8061 0.99994E+00 0.0000
46 MgCO3,aq 0.17377E-07 -7.7600 0.17377E-07 -7.7600 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20886E-08 -8.6801 0.20124E-08 -8.6963 0.96349E+00 -0.0162
48 MgCl+ 0.16516E-08 -8.7821 0.15913E-08 -8.7983 0.96349E+00 -0.0162
49 MgOH+ 0.73252E-07 -7.1352 0.70578E-07 -7.1513 0.96349E+00 -0.0162
50 NaCl,aq 0.34166E-08 -8.4664 0.34166E-08 -8.4664 0.10000E+01 0.0000
51 NaOH,aq 0.20104E-08 -8.6967 0.20104E-08 -8.6967 0.10000E+01 0.0000
53 OH- 0.22002E-04 -4.6575 0.21198E-04 -4.6737 0.96346E+00 -0.0162
56 H2S,aq 0.38973E-09 -9.4092 0.38970E-09 -9.4093 0.99994E+00 0.0000
57 S2-2 0.71258E-17 -17.1472 0.64799E-17 -17.1884 0.90936E+00 -0.0413
63 SO3-2 0.11830E-14 -14.9270 0.10760E-14 -14.9682 0.90955E+00 -0.0412
64 HSO3- 0.85174E-17 -17.0697 0.82063E-17 -17.0859 0.96347E+00 -0.0162
65 HSO4- 0.10622E-11 -11.9738 0.10234E-11 -11.9899 0.96350E+00 -0.0161
67 S2O3-2 0.59443E-16 -16.2259 0.54055E-16 -16.2672 0.90936E+00 -0.0413
Charge balance for all species = 0.2996E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4992400E-09 -.2583266E-04 -.2603746E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999862E+06 0.0000
3 Cl- 0.1379754E-03 0.1379814E-03 0.4891796E+01 5.4414
4 SO4-- 0.2473960E-04 0.2477914E-04 0.2380296E+01 13.9877
5 HCO3- 0.1177555E-04 0.1307017E-04 0.7974955E+00 4.3726
6 HS- 0.8689760E-07 0.8732616E-07 0.2888017E-02 2.2406
7 H4SiO4 0.7889450E-05 0.1037235E-04 0.9969311E+00 -5.1030
8 Ca++ 0.1503385E-04 0.1511319E-04 0.6056993E+00 13.7713
9 Mg++ 0.1800472E-04 0.1809982E-04 0.4400376E+00 13.8496
10 Fe++ 0.1850203E-08 0.3745773E-08 0.2091877E-03 9.8615
11 Na+ 0.1600662E-03 0.1600963E-03 0.3680538E+01 5.5059
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1376431E-03 -.2583233E-04 -.1118108E-03 0.0000000E+00
2 H2O 0.5550758E+02 0.5550756E+02 0.2251930E-04 0.0000000E+00
3 Cl- 0.1379796E-03 0.1379796E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2563035E-04 0.2477882E-04 0.8515306E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.7913228E-07 0.8732505E-07 -.1664573E-06 0.0000000E+00
7 H4SiO4 0.4384154E-04 0.1037222E-04 0.3346932E-04 0.0000000E+00
8 Ca++ 0.1511300E-04 0.1511300E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.6830357E-04 0.1809959E-04 0.5020398E-04 0.0000000E+00
10 Fe++ 0.6473454E-05 0.3745725E-08 0.6469708E-05 0.0000000E+00
11 Na+ 0.1600943E-03 0.1600943E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1016E-19 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0060000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.3064E-05 -5.514 0.4893E-03 -3.310 9.468 0.9273E-04
lizardite 0.1673E-04 -4.776 0.4637E-02 -2.334 89.74 0.1782E-02
pyrite 0.3425E-06 -6.465 0.4110E-04 -4.386 0.7953 0.8200E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.005168 g Volume = 0.001882 cm3
Porosity: 99.8122% V(tot) - V(min): 0.10005E+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: 0.0060000 g log = -2.2218
Original solution: 999.9992902 g
Original solution / Rock added: 166666.55 (Water/Rock Ratio), log = 5.2218
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9885E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1130E-04 1.0005 0.3548E-06 0.3546E-06
CH4,gas 0.1446E-08 1.0008 0.4543E-10 0.4539E-10
H2,gas 0.6412E-05 1.0000 0.2012E-06 0.2012E-06
H2S,gas 0.1030E-06 0.9998 0.3231E-08 0.3232E-08
S2,gas 0.3200E-27 1.0000 0.1004E-28 0.1004E-28
CO,gas 0.7073E-15 1.0000 0.2220E-16 0.2220E-16
SO3,gas 0.2207E-45 1.0000 0.6928E-47 0.6928E-47
O2,gas 0.1146E-01 1.0000 0.3595E-03 0.3595E-03
SO2,gas 0.6195E-23 1.0000 0.1944E-24 0.1944E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.26 -7.45 -2.483 0.10164E+05 -6.450
3 CH4,gas 3.97 -7.37 -11.34 -2.836 0.15475E+05 -10.343
4 H2,gas 9.42 1.72 -7.70 -4.398 0.10500E+05 -6.696
5 H2S,gas -6.90 -16.39 -9.49 -4.745 0.12948E+05 -8.491
6 S2,gas -6.24 -36.23 -30.00 -4.615 0.40926E+05 -28.998
7 CO,gas 5.11 -12.54 -17.65 -5.432 0.24085E+05 -16.654
8 SO3,gas 24.88 -23.28 -48.16 -12.040 0.65703E+05 -47.159
9 O2,gas 66.26 -3.44 -69.70 -46.468 0.95094E+05 -68.702
10 SO2,gas 4.15 -21.56 -25.71 -6.856 0.35078E+05 -24.711
11 HCl,gas 7.30 -13.19 -20.50 -10.248 0.27964E+05 -20.497
19 ankerite -0.28 -4.89 -4.62 -0.769 0.62965E+04
22 aragonite 2.03 -0.49 -2.52 -0.840 0.34384E+04
23 brucite 16.44 13.85 -2.59 -0.518 0.35301E+04
24 calcite 1.87 -0.49 -2.36 -0.787 0.32211E+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
29 coesite -3.00 -5.10 -2.10 -0.700 0.28666E+04
31 cristobalite -3.11 -5.10 -1.99 -0.664 0.27178E+04
35 diopside 21.68 17.42 -4.26 -0.426 0.58184E+04
37 dolomite,ordered 3.05 -0.90 -3.95 -0.659 0.53918E+04
46 greenalite 22.57 19.38 -3.19 -0.266 0.43556E+04
55 magnesite 2.40 -0.41 -2.81 -0.938 0.38389E+04
56 magnetite 28.64 27.86 -0.78 -0.063 0.10612E+04
59 magnesioferrite 36.36 31.85 -4.51 -0.368 0.61552E+04
70 pyrrhotite -3.74 -6.53 -2.79 -0.930 0.38060E+04
71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.704 0.26112E+04
72 quartz -3.75 -5.10 -1.35 -0.451 0.18474E+04
77 siderite -1.76 -4.40 -2.64 -0.881 0.36071E+04
81 talc 23.39 21.14 -2.26 -0.133 0.30795E+04
85 tridymite -3.25 -5.10 -1.85 -0.616 0.25213E+04
88 troilite-low -4.00 -6.53 -2.53 -0.843 0.34499E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.64982E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.10 -1.59 -0.529 0.21667E+04
100 gypsum -4.58 -9.51 -4.93 -1.233 0.67271E+04
103 tobermorite 11.34 6.37 -4.97 -1.356 0.67801E+04
105 dolomite,disordered 4.07 -0.90 -4.97 -0.829 0.67831E+04
106 ferrous-oxide 13.53 9.86 -3.67 -0.918 0.50108E+04
110 silica-amorphous -2.46 -5.10 -2.64 -0.880 0.36032E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0060000 g
New total amount of reactant added: 0.0070000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0070000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2714120E-03 Osmotic coef. = 0.9912
True ionic strength = .2852030E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.49198E-09 -9.3081 0.47407E-09 -9.3242 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8764 0.96347E+00 -0.0162
4 SO4-- 0.24618E-04 -4.6088 0.22387E-04 -4.6500 0.90939E+00 -0.0413
5 HCO3- 0.11759E-04 -4.9296 0.11329E-04 -4.9458 0.96349E+00 -0.0162
6 HS- 0.88382E-07 -7.0536 0.85154E-07 -7.0698 0.96348E+00 -0.0162
7 H4SiO4 0.76046E-05 -5.1189 0.76046E-05 -5.1189 0.10000E+01 0.0000
8 Ca++ 0.15140E-04 -4.8199 0.13767E-04 -4.8612 0.90929E+00 -0.0413
9 Mg++ 0.17919E-04 -4.7467 0.16292E-04 -4.7880 0.90924E+00 -0.0413
10 Fe++ 0.18050E-08 -8.7435 0.16412E-08 -8.7848 0.90925E+00 -0.0413
11 Na+ 0.16007E-03 -3.7957 0.15422E-03 -3.8119 0.96347E+00 -0.0162
12 HSiO3- 0.24034E-05 -5.6192 0.23156E-05 -5.6353 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.33784E-09 -9.4713 0.32551E-09 -9.4874 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.71100E-09 -9.1481 0.68504E-09 -9.1643 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.24136E-07 -7.6173 0.24136E-07 -7.6173 0.10000E+01 0.0000
16 CH4,aq 0.55409E-13 -13.2564 0.55406E-13 -13.2564 0.99994E+00 0.0000
21 CO,aq 0.21411E-19 -19.6694 0.21411E-19 -19.6694 0.10000E+01 0.0000
22 CO2,aq 0.11765E-07 -7.9294 0.11765E-07 -7.9294 0.99994E+00 0.0000
23 CO3-2 0.12454E-05 -5.9047 0.11325E-05 -5.9460 0.90936E+00 -0.0413
24 CaCO3,aq 0.33014E-07 -7.4813 0.33014E-07 -7.4813 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.17989E-08 -8.7450 0.17332E-08 -8.7612 0.96349E+00 -0.0162
26 CaCl+ 0.96704E-09 -9.0146 0.93173E-09 -9.0307 0.96349E+00 -0.0162
27 CaCl2,aq 0.54928E-13 -13.2602 0.54928E-13 -13.2602 0.10000E+01 0.0000
28 CaOH+ 0.44152E-08 -8.3550 0.42540E-08 -8.3712 0.96349E+00 -0.0162
29 CaSO4,aq 0.39667E-07 -7.4016 0.39667E-07 -7.4016 0.10000E+01 0.0000
30 HCl,aq 0.12360E-13 -13.9080 0.12360E-13 -13.9080 0.10000E+01 0.0000
35 FeCl+ 0.15623E-12 -12.8062 0.15053E-12 -12.8224 0.96349E+00 -0.0162
38 FeO,aq 0.28829E-10 -10.5402 0.28829E-10 -10.5402 0.10000E+01 0.0000
39 FeOH+ 0.17483E-08 -8.7574 0.16844E-08 -8.7735 0.96349E+00 -0.0162
40 HFeO2- 0.10029E-09 -9.9988 0.96625E-10 -10.0149 0.96347E+00 -0.0162
41 FeO+ 0.17666E-14 -14.7529 0.17021E-14 -14.7690 0.96349E+00 -0.0162
43 FeO2- 0.83358E-12 -12.0791 0.80314E-12 -12.0952 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15774E-09 -9.8021 0.15773E-09 -9.8021 0.99994E+00 0.0000
46 MgCO3,aq 0.17524E-07 -7.7564 0.17524E-07 -7.7564 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20757E-08 -8.6828 0.19999E-08 -8.6990 0.96349E+00 -0.0162
48 MgCl+ 0.16437E-08 -8.7842 0.15837E-08 -8.8003 0.96349E+00 -0.0162
49 MgOH+ 0.73979E-07 -7.1309 0.71278E-07 -7.1470 0.96349E+00 -0.0162
50 NaCl,aq 0.34167E-08 -8.4664 0.34167E-08 -8.4664 0.10000E+01 0.0000
51 NaOH,aq 0.20402E-08 -8.6903 0.20402E-08 -8.6903 0.10000E+01 0.0000
53 OH- 0.22327E-04 -4.6512 0.21511E-04 -4.6673 0.96346E+00 -0.0162
56 H2S,aq 0.39062E-09 -9.4082 0.39059E-09 -9.4083 0.99994E+00 0.0000
57 S2-2 0.73043E-17 -17.1364 0.66423E-17 -17.1777 0.90936E+00 -0.0413
63 SO3-2 0.11880E-14 -14.9252 0.10805E-14 -14.9664 0.90956E+00 -0.0412
64 HSO3- 0.84288E-17 -17.0742 0.81209E-17 -17.0904 0.96347E+00 -0.0162
65 HSO4- 0.10416E-11 -11.9823 0.10036E-11 -11.9984 0.96351E+00 -0.0161
67 S2O3-2 0.59285E-16 -16.2271 0.53912E-16 -16.2683 0.90936E+00 -0.0413
Charge balance for all species = 0.2994E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4919771E-09 -.2612126E-04 -.2632835E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999863E+06 0.0000
3 Cl- 0.1379763E-03 0.1379823E-03 0.4891829E+01 5.4478
4 SO4-- 0.2461761E-04 0.2465724E-04 0.2368586E+01 13.9983
5 HCO3- 0.1175859E-04 0.1307017E-04 0.7974956E+00 4.3784
6 HS- 0.8838175E-07 0.8881156E-07 0.2937141E-02 2.2544
7 H4SiO4 0.7604568E-05 0.1003314E-04 0.9643278E+00 -5.1189
8 Ca++ 0.1513999E-04 0.1522019E-04 0.6099874E+00 13.7871
9 Mg++ 0.1791861E-04 0.1801454E-04 0.4379644E+00 13.8603
10 Fe++ 0.1804979E-08 0.3684870E-08 0.2057865E-03 9.8635
11 Na+ 0.1600706E-03 0.1601002E-03 0.3680628E+01 5.5123
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1627570E-03 -.2612092E-04 -.1366360E-03 0.0000000E+00
2 H2O 0.5550758E+02 0.5550755E+02 0.2729312E-04 0.0000000E+00
3 Cl- 0.1379805E-03 0.1379805E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2565134E-04 0.2465692E-04 0.9944149E-06 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.9232099E-07 0.8881041E-07 -.1811314E-06 0.0000000E+00
7 H4SiO4 0.5114847E-04 0.1003301E-04 0.4111546E-04 0.0000000E+00
8 Ca++ 0.1521999E-04 0.1521999E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.7968750E-04 0.1801431E-04 0.6167319E-04 0.0000000E+00
10 Fe++ 0.7552363E-05 0.3684823E-08 0.7548678E-05 0.0000000E+00
11 Na+ 0.1600981E-03 0.1600981E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2711E-19 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0070000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.3571E-05 -5.447 0.5703E-03 -3.244 9.030 0.1081E-03
lizardite 0.2056E-04 -4.687 0.5697E-02 -2.244 90.20 0.2189E-02
pyrite 0.4066E-06 -6.391 0.4879E-04 -4.312 0.7725 0.9734E-05
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.006316 g Volume = 0.002306 cm3
Porosity: 99.7700% V(tot) - V(min): 0.10005E+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: 0.0070000 g log = -2.1549
Original solution: 999.9992902 g
Original solution / Rock added: 142857.04 (Water/Rock Ratio), log = 5.1549
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9887E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1112E-04 1.0005 0.3492E-06 0.3490E-06
CH4,gas 0.1476E-08 1.0008 0.4636E-10 0.4633E-10
H2,gas 0.6472E-05 1.0000 0.2031E-06 0.2031E-06
H2S,gas 0.1032E-06 0.9998 0.3239E-08 0.3239E-08
S2,gas 0.3157E-27 1.0000 0.9906E-29 0.9906E-29
CO,gas 0.7025E-15 1.0000 0.2204E-16 0.2204E-16
SO3,gas 0.2134E-45 1.0000 0.6695E-47 0.6695E-47
O2,gas 0.1125E-01 1.0000 0.3530E-03 0.3530E-03
SO2,gas 0.6042E-23 1.0000 0.1896E-24 0.1896E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.27 -7.46 -2.486 0.10173E+05 -6.457
3 CH4,gas 3.97 -7.37 -11.33 -2.833 0.15463E+05 -10.334
4 H2,gas 9.42 1.73 -7.69 -4.396 0.10495E+05 -6.692
5 H2S,gas -6.90 -16.39 -9.49 -4.745 0.12947E+05 -8.490
6 S2,gas -6.24 -36.24 -30.00 -4.616 0.40934E+05 -29.004
7 CO,gas 5.11 -12.54 -17.66 -5.433 0.24089E+05 -16.657
8 SO3,gas 24.88 -23.30 -48.17 -12.044 0.65723E+05 -47.174
9 O2,gas 66.26 -3.45 -69.71 -46.473 0.95105E+05 -68.710
10 SO2,gas 4.15 -21.57 -25.72 -6.859 0.35092E+05 -24.722
11 HCl,gas 7.30 -13.20 -20.50 -10.252 0.27972E+05 -20.503
19 ankerite -0.28 -4.89 -4.61 -0.769 0.62914E+04
22 aragonite 2.03 -0.48 -2.51 -0.837 0.34264E+04
23 brucite 16.44 13.86 -2.58 -0.515 0.35156E+04
24 calcite 1.87 -0.48 -2.35 -0.784 0.32091E+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
29 coesite -3.00 -5.12 -2.12 -0.706 0.28884E+04
31 cristobalite -3.11 -5.12 -2.01 -0.669 0.27396E+04
35 diopside 21.68 17.41 -4.27 -0.427 0.58259E+04
37 dolomite,ordered 3.05 -0.89 -3.94 -0.657 0.53748E+04
46 greenalite 22.57 19.35 -3.22 -0.268 0.43910E+04
55 magnesite 2.40 -0.41 -2.81 -0.937 0.38339E+04
56 magnetite 28.64 27.86 -0.78 -0.063 0.10585E+04
59 magnesioferrite 36.36 31.86 -4.50 -0.367 0.61407E+04
70 pyrrhotite -3.74 -6.53 -2.79 -0.929 0.38020E+04
71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.703 0.26082E+04
72 quartz -3.75 -5.12 -1.37 -0.457 0.18692E+04
77 siderite -1.76 -4.41 -2.65 -0.883 0.36139E+04
81 talc 23.39 21.11 -2.29 -0.135 0.31231E+04
85 tridymite -3.25 -5.12 -1.86 -0.621 0.25431E+04
88 troilite-low -4.00 -6.53 -2.53 -0.842 0.34459E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.64985E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.12 -1.60 -0.535 0.21885E+04
100 gypsum -4.58 -9.51 -4.93 -1.232 0.67259E+04
103 tobermorite 11.34 6.37 -4.97 -1.357 0.67840E+04
105 dolomite,disordered 4.07 -0.89 -4.96 -0.827 0.67661E+04
106 ferrous-oxide 13.53 9.86 -3.67 -0.918 0.50081E+04
110 silica-amorphous -2.46 -5.12 -2.66 -0.886 0.36250E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0070000 g
New total amount of reactant added: 0.0080000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0080000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2712238E-03 Osmotic coef. = 0.9912
True ionic strength = .2851765E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.48473E-09 -9.3145 0.46709E-09 -9.3306 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8764 0.96348E+00 -0.0162
4 SO4-- 0.24496E-04 -4.6109 0.22276E-04 -4.6522 0.90939E+00 -0.0412
5 HCO3- 0.11741E-04 -4.9303 0.11313E-04 -4.9464 0.96349E+00 -0.0162
6 HS- 0.89911E-07 -7.0462 0.86627E-07 -7.0623 0.96348E+00 -0.0162
7 H4SiO4 0.73233E-05 -5.1353 0.73233E-05 -5.1353 0.10000E+01 0.0000
8 Ca++ 0.15246E-04 -4.8168 0.13863E-04 -4.8581 0.90929E+00 -0.0413
9 Mg++ 0.17837E-04 -4.7487 0.16218E-04 -4.7900 0.90924E+00 -0.0413
10 Fe++ 0.17603E-08 -8.7544 0.16005E-08 -8.7957 0.90925E+00 -0.0413
11 Na+ 0.16008E-03 -3.7957 0.15423E-03 -3.8118 0.96347E+00 -0.0162
12 HSiO3- 0.23491E-05 -5.6291 0.22633E-05 -5.6453 0.96348E+00 -0.0162
13 Ca(HSiO3)+ 0.33253E-09 -9.4782 0.32039E-09 -9.4943 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.69178E-09 -9.1600 0.66652E-09 -9.1762 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.23592E-07 -7.6272 0.23592E-07 -7.6272 0.10000E+01 0.0000
16 CH4,aq 0.56565E-13 -13.2475 0.56561E-13 -13.2475 0.99994E+00 0.0000
21 CO,aq 0.21260E-19 -19.6724 0.21260E-19 -19.6724 0.10000E+01 0.0000
22 CO2,aq 0.11575E-07 -7.9365 0.11574E-07 -7.9365 0.99994E+00 0.0000
23 CO3-2 0.12622E-05 -5.8989 0.11478E-05 -5.9401 0.90937E+00 -0.0413
24 CaCO3,aq 0.33692E-07 -7.4725 0.33692E-07 -7.4725 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18088E-08 -8.7426 0.17428E-08 -8.7588 0.96349E+00 -0.0162
26 CaCl+ 0.97382E-09 -9.0115 0.93827E-09 -9.0277 0.96349E+00 -0.0162
27 CaCl2,aq 0.55314E-13 -13.2572 0.55314E-13 -13.2572 0.10000E+01 0.0000
28 CaOH+ 0.45127E-08 -8.3456 0.43479E-08 -8.3617 0.96349E+00 -0.0162
29 CaSO4,aq 0.39747E-07 -7.4007 0.39747E-07 -7.4007 0.10000E+01 0.0000
30 HCl,aq 0.12178E-13 -13.9144 0.12178E-13 -13.9144 0.10000E+01 0.0000
35 FeCl+ 0.15237E-12 -12.8171 0.14680E-12 -12.8333 0.96349E+00 -0.0162
38 FeO,aq 0.28962E-10 -10.5382 0.28962E-10 -10.5382 0.10000E+01 0.0000
39 FeOH+ 0.17305E-08 -8.7618 0.16673E-08 -8.7780 0.96349E+00 -0.0162
40 HFeO2- 0.10226E-09 -9.9903 0.98524E-10 -10.0065 0.96348E+00 -0.0162
41 FeO+ 0.17406E-14 -14.7593 0.16770E-14 -14.7755 0.96349E+00 -0.0162
43 FeO2- 0.84605E-12 -12.0726 0.81515E-12 -12.0888 0.96348E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.15920E-09 -9.7981 0.15919E-09 -9.7981 0.99994E+00 0.0000
46 MgCO3,aq 0.17679E-07 -7.7525 0.17679E-07 -7.7525 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20632E-08 -8.6855 0.19878E-08 -8.7016 0.96349E+00 -0.0162
48 MgCl+ 0.16362E-08 -8.7862 0.15765E-08 -8.8023 0.96349E+00 -0.0162
49 MgOH+ 0.74743E-07 -7.1264 0.72015E-07 -7.1426 0.96349E+00 -0.0162
50 NaCl,aq 0.34169E-08 -8.4664 0.34169E-08 -8.4664 0.10000E+01 0.0000
51 NaOH,aq 0.20707E-08 -8.6839 0.20707E-08 -8.6839 0.10000E+01 0.0000
53 OH- 0.22661E-04 -4.6447 0.21833E-04 -4.6609 0.96346E+00 -0.0162
56 H2S,aq 0.39152E-09 -9.4072 0.39150E-09 -9.4073 0.99994E+00 0.0000
57 S2-2 0.74897E-17 -17.1255 0.68109E-17 -17.1668 0.90937E+00 -0.0413
63 SO3-2 0.11930E-14 -14.9233 0.10851E-14 -14.9645 0.90956E+00 -0.0412
64 HSO3- 0.83402E-17 -17.0788 0.80356E-17 -17.0950 0.96348E+00 -0.0162
65 HSO4- 0.10212E-11 -11.9909 0.98390E-12 -12.0071 0.96351E+00 -0.0161
67 S2O3-2 0.59128E-16 -16.2282 0.53769E-16 -16.2695 0.90937E+00 -0.0413
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4847275E-09 -.2641895E-04 -.2662840E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999863E+06 0.0000
3 Cl- 0.1379772E-03 0.1379832E-03 0.4891862E+01 5.4542
4 SO4-- 0.2449563E-04 0.2453534E-04 0.2356876E+01 14.0090
5 HCO3- 0.1174120E-04 0.1307017E-04 0.7974958E+00 4.3842
6 HS- 0.8991092E-07 0.9034200E-07 0.2987755E-02 2.2683
7 H4SiO4 0.7323260E-05 0.9696968E-05 0.9320169E+00 -5.1353
8 Ca++ 0.1524611E-04 0.1532718E-04 0.6142755E+00 13.8031
9 Mg++ 0.1783702E-04 0.1793384E-04 0.4360023E+00 13.8712
10 Fe++ 0.1760287E-08 0.3624506E-08 0.2024154E-03 9.8655
11 Na+ 0.1600750E-03 0.1601041E-03 0.3680718E+01 5.5188
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.1878708E-03 -.2641860E-04 -.1614522E-03 0.0000000E+00
2 H2O 0.5550758E+02 0.5550755E+02 0.3206548E-04 0.0000000E+00
3 Cl- 0.1379814E-03 0.1379814E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2567232E-04 0.2453502E-04 0.1137296E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1055097E-06 0.9034082E-07 -.1958505E-06 0.0000000E+00
7 H4SiO4 0.5845539E-04 0.9696842E-05 0.4875855E-04 0.0000000E+00
8 Ca++ 0.1532698E-04 0.1532698E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.9107143E-04 0.1793360E-04 0.7313783E-04 0.0000000E+00
10 Fe++ 0.8631272E-05 0.3624459E-08 0.8627647E-05 0.0000000E+00
11 Na+ 0.1601020E-03 0.1601020E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.3388E-20 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0080000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.4078E-05 -5.390 0.6513E-03 -3.186 8.727 0.1235E-03
lizardite 0.2438E-04 -4.613 0.6756E-02 -2.170 90.52 0.2595E-02
pyrite 0.4707E-06 -6.327 0.5648E-04 -4.248 0.7567 0.1127E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.007464 g Volume = 0.002730 cm3
Porosity: 99.7279% V(tot) - V(min): 0.10005E+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: 0.0080000 g log = -2.0969
Original solution: 999.9992902 g
Original solution / Rock added: 124999.91 (Water/Rock Ratio), log = 5.0969
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9889E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1094E-04 1.0005 0.3435E-06 0.3433E-06
CH4,gas 0.1508E-08 1.0008 0.4733E-10 0.4729E-10
H2,gas 0.6533E-05 1.0000 0.2050E-06 0.2049E-06
H2S,gas 0.1035E-06 0.9998 0.3246E-08 0.3247E-08
S2,gas 0.3114E-27 1.0000 0.9770E-29 0.9770E-29
CO,gas 0.6977E-15 1.0000 0.2189E-16 0.2189E-16
SO3,gas 0.2061E-45 1.0000 0.6467E-47 0.6467E-47
O2,gas 0.1105E-01 1.0000 0.3466E-03 0.3466E-03
SO2,gas 0.5892E-23 1.0000 0.1848E-24 0.1848E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
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 -14.28 -7.46 -2.488 0.10183E+05 -6.464
3 CH4,gas 3.97 -7.36 -11.32 -2.831 0.15450E+05 -10.325
4 H2,gas 9.42 1.73 -7.69 -4.393 0.10489E+05 -6.688
5 H2S,gas -6.90 -16.39 -9.49 -4.744 0.12945E+05 -8.489
6 S2,gas -6.24 -36.25 -30.01 -4.617 0.40942E+05 -29.010
7 CO,gas 5.11 -12.55 -17.66 -5.434 0.24093E+05 -16.660
8 SO3,gas 24.88 -23.31 -48.19 -12.047 0.65744E+05 -47.189
9 O2,gas 66.26 -3.46 -69.72 -46.479 0.95115E+05 -68.718
10 SO2,gas 4.15 -21.58 -25.73 -6.862 0.35107E+05 -24.733
11 HCl,gas 7.30 -13.21 -20.51 -10.255 0.27981E+05 -20.510
19 ankerite -0.28 -4.89 -4.61 -0.768 0.62862E+04
22 aragonite 2.03 -0.47 -2.50 -0.834 0.34144E+04
23 brucite 16.44 13.87 -2.57 -0.513 0.35007E+04
24 calcite 1.87 -0.47 -2.34 -0.781 0.31971E+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
29 coesite -3.00 -5.14 -2.13 -0.711 0.29107E+04
31 cristobalite -3.11 -5.14 -2.02 -0.675 0.27619E+04
35 diopside 21.68 17.40 -4.28 -0.428 0.58340E+04
37 dolomite,ordered 3.05 -0.88 -3.93 -0.654 0.53575E+04
46 greenalite 22.57 19.33 -3.25 -0.270 0.44275E+04
55 magnesite 2.40 -0.41 -2.81 -0.935 0.38287E+04
56 magnetite 28.64 27.87 -0.77 -0.063 0.10557E+04
59 magnesioferrite 36.36 31.87 -4.49 -0.367 0.61258E+04
70 pyrrhotite -3.74 -6.53 -2.78 -0.928 0.37979E+04
71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.702 0.26051E+04
72 quartz -3.75 -5.14 -1.39 -0.462 0.18916E+04
77 siderite -1.76 -4.41 -2.65 -0.885 0.36209E+04
81 talc 23.39 21.07 -2.32 -0.137 0.31678E+04
85 tridymite -3.25 -5.14 -1.88 -0.627 0.25655E+04
88 troilite-low -4.00 -6.53 -2.52 -0.841 0.34418E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.64991E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.14 -1.62 -0.540 0.22108E+04
100 gypsum -4.58 -9.51 -4.93 -1.232 0.67247E+04
103 tobermorite 11.34 6.36 -4.98 -1.358 0.67882E+04
105 dolomite,disordered 4.07 -0.88 -4.95 -0.824 0.67488E+04
106 ferrous-oxide 13.53 9.87 -3.67 -0.917 0.50054E+04
110 silica-amorphous -2.46 -5.14 -2.67 -0.891 0.36473E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0080000 g
New total amount of reactant added: 0.0090000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0090000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2710452E-03 Osmotic coef. = 0.9912
True ionic strength = .2851645E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.47749E-09 -9.3210 0.46012E-09 -9.3371 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96348E+00 -0.0162
4 SO4-- 0.24374E-04 -4.6131 0.22165E-04 -4.6543 0.90939E+00 -0.0412
5 HCO3- 0.11723E-04 -4.9309 0.11295E-04 -4.9471 0.96349E+00 -0.0162
6 HS- 0.91487E-07 -7.0386 0.88146E-07 -7.0548 0.96348E+00 -0.0162
7 H4SiO4 0.70456E-05 -5.1521 0.70456E-05 -5.1521 0.10000E+01 0.0000
8 Ca++ 0.15352E-04 -4.8138 0.13960E-04 -4.8551 0.90929E+00 -0.0413
9 Mg++ 0.17760E-04 -4.7506 0.16148E-04 -4.7919 0.90924E+00 -0.0413
10 Fe++ 0.17161E-08 -8.7655 0.15604E-08 -8.8068 0.90926E+00 -0.0413
11 Na+ 0.16008E-03 -3.7957 0.15423E-03 -3.8118 0.96347E+00 -0.0162
12 HSiO3- 0.22943E-05 -5.6394 0.22105E-05 -5.6555 0.96348E+00 -0.0162
13 Ca(HSiO3)+ 0.32703E-09 -9.4854 0.31509E-09 -9.5016 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.67273E-09 -9.1722 0.64817E-09 -9.1883 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.23042E-07 -7.6375 0.23042E-07 -7.6375 0.10000E+01 0.0000
16 CH4,aq 0.57756E-13 -13.2384 0.57753E-13 -13.2384 0.99994E+00 0.0000
21 CO,aq 0.21107E-19 -19.6756 0.21107E-19 -19.6756 0.10000E+01 0.0000
22 CO2,aq 0.11385E-07 -7.9437 0.11384E-07 -7.9437 0.99994E+00 0.0000
23 CO3-2 0.12793E-05 -5.8930 0.11634E-05 -5.9343 0.90937E+00 -0.0413
24 CaCO3,aq 0.34389E-07 -7.4636 0.34389E-07 -7.4636 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18186E-08 -8.7403 0.17522E-08 -8.7564 0.96349E+00 -0.0162
26 CaCl+ 0.98061E-09 -9.0085 0.94481E-09 -9.0247 0.96349E+00 -0.0162
27 CaCl2,aq 0.55699E-13 -13.2541 0.55699E-13 -13.2541 0.10000E+01 0.0000
28 CaOH+ 0.46129E-08 -8.3360 0.44445E-08 -8.3522 0.96349E+00 -0.0162
29 CaSO4,aq 0.39824E-07 -7.3999 0.39824E-07 -7.3999 0.10000E+01 0.0000
30 HCl,aq 0.11997E-13 -13.9209 0.11997E-13 -13.9209 0.10000E+01 0.0000
35 FeCl+ 0.14854E-12 -12.8281 0.14312E-12 -12.8443 0.96349E+00 -0.0162
38 FeO,aq 0.29098E-10 -10.5361 0.29098E-10 -10.5361 0.10000E+01 0.0000
39 FeOH+ 0.17126E-08 -8.7663 0.16501E-08 -8.7825 0.96349E+00 -0.0162
40 HFeO2- 0.10430E-09 -9.9817 0.10049E-09 -9.9979 0.96348E+00 -0.0162
41 FeO+ 0.17146E-14 -14.7658 0.16520E-14 -14.7820 0.96349E+00 -0.0162
43 FeO2- 0.85887E-12 -12.0661 0.82750E-12 -12.0822 0.96348E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.16070E-09 -9.7940 0.16069E-09 -9.7940 0.99994E+00 0.0000
46 MgCO3,aq 0.17842E-07 -7.7486 0.17842E-07 -7.7486 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20511E-08 -8.6880 0.19763E-08 -8.7042 0.96349E+00 -0.0162
48 MgCl+ 0.16292E-08 -8.7880 0.15697E-08 -8.8042 0.96349E+00 -0.0162
49 MgOH+ 0.75549E-07 -7.1218 0.72791E-07 -7.1379 0.96349E+00 -0.0162
50 NaCl,aq 0.34170E-08 -8.4664 0.34170E-08 -8.4664 0.10000E+01 0.0000
51 NaOH,aq 0.21022E-08 -8.6773 0.21022E-08 -8.6773 0.10000E+01 0.0000
53 OH- 0.23004E-04 -4.6382 0.22164E-04 -4.6544 0.96346E+00 -0.0162
56 H2S,aq 0.39244E-09 -9.4062 0.39241E-09 -9.4063 0.99994E+00 0.0000
57 S2-2 0.76824E-17 -17.1145 0.69861E-17 -17.1558 0.90937E+00 -0.0413
63 SO3-2 0.11983E-14 -14.9214 0.10899E-14 -14.9626 0.90956E+00 -0.0412
64 HSO3- 0.82516E-17 -17.0835 0.79502E-17 -17.0996 0.96348E+00 -0.0162
65 HSO4- 0.10009E-11 -11.9996 0.96438E-12 -12.0158 0.96351E+00 -0.0161
67 S2O3-2 0.58971E-16 -16.2294 0.53626E-16 -16.2706 0.90937E+00 -0.0413
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4774913E-09 -.2672612E-04 -.2693801E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000
3 Cl- 0.1379781E-03 0.1379842E-03 0.4891895E+01 5.4608
4 SO4-- 0.2437366E-04 0.2441344E-04 0.2345167E+01 14.0199
5 HCO3- 0.1172336E-04 0.1307017E-04 0.7974959E+00 4.3900
6 HS- 0.9148706E-07 0.9191943E-07 0.3039924E-02 2.2823
7 H4SiO4 0.7045646E-05 0.9363978E-05 0.9000119E+00 -5.1521
8 Ca++ 0.1535222E-04 0.1543417E-04 0.6185635E+00 13.8191
9 Mg++ 0.1776016E-04 0.1785790E-04 0.4341561E+00 13.8824
10 Fe++ 0.1716128E-08 0.3564685E-08 0.1990746E-03 9.8675
11 Na+ 0.1600794E-03 0.1601080E-03 0.3680807E+01 5.5253
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2129847E-03 -.2672577E-04 -.1862589E-03 0.0000000E+00
2 H2O 0.5550758E+02 0.5550754E+02 0.3683629E-04 0.0000000E+00
3 Cl- 0.1379823E-03 0.1379823E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2569330E-04 0.2441312E-04 0.1280174E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1186984E-06 0.9191822E-07 -.2106166E-06 0.0000000E+00
7 H4SiO4 0.6576232E-04 0.9363855E-05 0.5639846E-04 0.0000000E+00
8 Ca++ 0.1543397E-04 0.1543397E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1024554E-03 0.1785766E-04 0.8459769E-04 0.0000000E+00
10 Fe++ 0.9710181E-05 0.3564638E-08 0.9706616E-05 0.0000000E+00
11 Na+ 0.1601059E-03 0.1601059E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1694E-19 Mass of aqueous solution: 0.999999E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0090000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.4586E-05 -5.339 0.7324E-03 -3.135 8.505 0.1388E-03
lizardite 0.2820E-04 -4.550 0.7814E-02 -2.107 90.75 0.3002E-02
pyrite 0.5348E-06 -6.272 0.6416E-04 -4.193 0.7451 0.1280E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.008611 g Volume = 0.003154 cm3
Porosity: 99.6858% V(tot) - V(min): 0.10004E+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: 0.0090000 g log = -2.0458
Original solution: 999.9992902 g
Original solution / Rock added: 111111.03 (Water/Rock Ratio), log = 5.0458
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9891E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1077E-04 1.0005 0.3379E-06 0.3377E-06
CH4,gas 0.1540E-08 1.0008 0.4833E-10 0.4829E-10
H2,gas 0.6596E-05 1.0000 0.2069E-06 0.2069E-06
H2S,gas 0.1038E-06 0.9998 0.3254E-08 0.3255E-08
S2,gas 0.3072E-27 1.0000 0.9634E-29 0.9634E-29
CO,gas 0.6929E-15 1.0000 0.2173E-16 0.2173E-16
SO3,gas 0.1991E-45 1.0000 0.6244E-47 0.6244E-47
O2,gas 0.1085E-01 1.0000 0.3401E-03 0.3401E-03
SO2,gas 0.5744E-23 1.0000 0.1801E-24 0.1801E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.28 -7.47 -2.490 0.10193E+05 -6.471
3 CH4,gas 3.97 -7.35 -11.32 -2.829 0.15438E+05 -10.316
4 H2,gas 9.42 1.73 -7.68 -4.391 0.10484E+05 -6.684
5 H2S,gas -6.90 -16.39 -9.49 -4.744 0.12944E+05 -8.488
6 S2,gas -6.24 -36.25 -30.02 -4.618 0.40951E+05 -29.016
7 CO,gas 5.11 -12.55 -17.66 -5.435 0.24097E+05 -16.663
8 SO3,gas 24.88 -23.33 -48.20 -12.051 0.65765E+05 -47.205
9 O2,gas 66.26 -3.47 -69.73 -46.484 0.95127E+05 -68.726
10 SO2,gas 4.15 -21.59 -25.74 -6.865 0.35123E+05 -24.744
11 HCl,gas 7.30 -13.21 -20.52 -10.258 0.27990E+05 -20.516
19 ankerite -0.28 -4.88 -4.60 -0.767 0.62812E+04
22 aragonite 2.03 -0.47 -2.49 -0.831 0.34022E+04
23 brucite 16.44 13.88 -2.55 -0.511 0.34854E+04
24 calcite 1.87 -0.47 -2.33 -0.778 0.31850E+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
29 coesite -3.00 -5.15 -2.15 -0.717 0.29336E+04
31 cristobalite -3.11 -5.15 -2.04 -0.680 0.27848E+04
35 diopside 21.68 17.40 -4.28 -0.428 0.58425E+04
37 dolomite,ordered 3.05 -0.87 -3.91 -0.652 0.53399E+04
46 greenalite 22.57 19.30 -3.27 -0.273 0.44650E+04
55 magnesite 2.40 -0.40 -2.80 -0.934 0.38232E+04
56 magnetite 28.64 27.87 -0.77 -0.063 0.10529E+04
59 magnesioferrite 36.36 31.88 -4.48 -0.366 0.61105E+04
70 pyrrhotite -3.74 -6.52 -2.78 -0.927 0.37937E+04
71 pyrrhotiteFe0.875 -6.07 -7.97 -1.91 -0.701 0.26020E+04
72 quartz -3.75 -5.15 -1.40 -0.468 0.19144E+04
77 siderite -1.76 -4.42 -2.66 -0.886 0.36279E+04
81 talc 23.39 21.04 -2.36 -0.139 0.32136E+04
85 tridymite -3.25 -5.15 -1.90 -0.632 0.25884E+04
88 troilite-low -4.00 -6.52 -2.52 -0.840 0.34376E+04
92 wollastonite 13.43 8.67 -4.76 -0.953 0.65001E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.15 -1.64 -0.546 0.22337E+04
100 gypsum -4.58 -9.51 -4.93 -1.232 0.67235E+04
103 tobermorite 11.34 6.36 -4.98 -1.359 0.67928E+04
105 dolomite,disordered 4.07 -0.87 -4.93 -0.822 0.67312E+04
106 ferrous-oxide 13.53 9.87 -3.67 -0.917 0.50026E+04
110 silica-amorphous -2.46 -5.15 -2.69 -0.897 0.36702E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0090000 g
New total amount of reactant added: 0.0100000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0100000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2708766E-03 Osmotic coef. = 0.9912
True ionic strength = .2851678E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.47027E-09 -9.3277 0.45316E-09 -9.3438 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96348E+00 -0.0162
4 SO4-- 0.24252E-04 -4.6153 0.22054E-04 -4.6565 0.90939E+00 -0.0412
5 HCO3- 0.11705E-04 -4.9316 0.11278E-04 -4.9478 0.96349E+00 -0.0162
6 HS- 0.93112E-07 -7.0310 0.89711E-07 -7.0472 0.96348E+00 -0.0162
7 H4SiO4 0.67719E-05 -5.1693 0.67719E-05 -5.1693 0.10000E+01 0.0000
8 Ca++ 0.15458E-04 -4.8108 0.14056E-04 -4.8521 0.90929E+00 -0.0413
9 Mg++ 0.17688E-04 -4.7523 0.16083E-04 -4.7936 0.90924E+00 -0.0413
10 Fe++ 0.16725E-08 -8.7766 0.15207E-08 -8.8179 0.90925E+00 -0.0413
11 Na+ 0.16008E-03 -3.7957 0.15424E-03 -3.8118 0.96347E+00 -0.0162
12 HSiO3- 0.22390E-05 -5.6499 0.21572E-05 -5.6661 0.96348E+00 -0.0162
13 Ca(HSiO3)+ 0.32136E-09 -9.4930 0.30962E-09 -9.5092 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.65386E-09 -9.1845 0.62999E-09 -9.2007 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.22487E-07 -7.6481 0.22487E-07 -7.6481 0.10000E+01 0.0000
16 CH4,aq 0.58986E-13 -13.2293 0.58982E-13 -13.2293 0.99994E+00 0.0000
21 CO,aq 0.20953E-19 -19.6788 0.20953E-19 -19.6788 0.10000E+01 0.0000
22 CO2,aq 0.11195E-07 -7.9510 0.11194E-07 -7.9510 0.99994E+00 0.0000
23 CO3-2 0.12969E-05 -5.8871 0.11794E-05 -5.9283 0.90937E+00 -0.0413
24 CaCO3,aq 0.35103E-07 -7.4547 0.35103E-07 -7.4547 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18283E-08 -8.7379 0.17616E-08 -8.7541 0.96349E+00 -0.0162
26 CaCl+ 0.98739E-09 -9.0055 0.95135E-09 -9.0217 0.96349E+00 -0.0162
27 CaCl2,aq 0.56085E-13 -13.2512 0.56085E-13 -13.2512 0.10000E+01 0.0000
28 CaOH+ 0.47162E-08 -8.3264 0.45440E-08 -8.3426 0.96349E+00 -0.0162
29 CaSO4,aq 0.39899E-07 -7.3990 0.39899E-07 -7.3990 0.10000E+01 0.0000
30 HCl,aq 0.11815E-13 -13.9276 0.11815E-13 -13.9276 0.10000E+01 0.0000
35 FeCl+ 0.14477E-12 -12.8393 0.13948E-12 -12.8555 0.96349E+00 -0.0162
38 FeO,aq 0.29236E-10 -10.5341 0.29236E-10 -10.5341 0.10000E+01 0.0000
39 FeOH+ 0.16947E-08 -8.7709 0.16329E-08 -8.7871 0.96349E+00 -0.0162
40 HFeO2- 0.10640E-09 -9.9731 0.10251E-09 -9.9892 0.96348E+00 -0.0162
41 FeO+ 0.16887E-14 -14.7725 0.16270E-14 -14.7886 0.96349E+00 -0.0162
43 FeO2- 0.87206E-12 -12.0595 0.84021E-12 -12.0756 0.96348E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.16223E-09 -9.7899 0.16222E-09 -9.7899 0.99994E+00 0.0000
46 MgCO3,aq 0.18015E-07 -7.7444 0.18015E-07 -7.7444 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20396E-08 -8.6904 0.19652E-08 -8.7066 0.96349E+00 -0.0162
48 MgCl+ 0.16226E-08 -8.7898 0.15633E-08 -8.8059 0.96349E+00 -0.0162
49 MgOH+ 0.76399E-07 -7.1169 0.73610E-07 -7.1331 0.96349E+00 -0.0162
50 NaCl,aq 0.34171E-08 -8.4663 0.34171E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.21345E-08 -8.6707 0.21345E-08 -8.6707 0.10000E+01 0.0000
53 OH- 0.23357E-04 -4.6316 0.22504E-04 -4.6477 0.96346E+00 -0.0162
56 H2S,aq 0.39337E-09 -9.4052 0.39334E-09 -9.4052 0.99994E+00 0.0000
57 S2-2 0.78828E-17 -17.1033 0.71684E-17 -17.1446 0.90937E+00 -0.0413
63 SO3-2 0.12036E-14 -14.9195 0.10948E-14 -14.9607 0.90956E+00 -0.0412
64 HSO3- 0.81630E-17 -17.0881 0.78649E-17 -17.1043 0.96348E+00 -0.0162
65 HSO4- 0.98084E-12 -12.0084 0.94504E-12 -12.0245 0.96351E+00 -0.0161
67 S2O3-2 0.58815E-16 -16.2305 0.53484E-16 -16.2718 0.90937E+00 -0.0413
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4702690E-09 -.2704323E-04 -.2725763E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000
3 Cl- 0.1379791E-03 0.1379851E-03 0.4891928E+01 5.4674
4 SO4-- 0.2425169E-04 0.2429155E-04 0.2333458E+01 14.0310
5 HCO3- 0.1170504E-04 0.1307017E-04 0.7974960E+00 4.3960
6 HS- 0.9311222E-07 0.9354590E-07 0.3093714E-02 2.2966
7 H4SiO4 0.6771852E-05 0.9034315E-05 0.8683266E+00 -5.1693
8 Ca++ 0.1545831E-04 0.1554117E-04 0.6228516E+00 13.8354
9 Mg++ 0.1768822E-04 0.1778695E-04 0.4324313E+00 13.8939
10 Fe++ 0.1672504E-08 0.3505411E-08 0.1957644E-03 9.8696
11 Na+ 0.1600838E-03 0.1601119E-03 0.3680897E+01 5.5319
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2380985E-03 -.2704287E-04 -.2110556E-03 0.0000000E+00
2 H2O 0.5550757E+02 0.5550753E+02 0.4160549E-04 0.0000000E+00
3 Cl- 0.1379832E-03 0.1379832E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2571428E-04 0.2429123E-04 0.1423049E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1318871E-06 0.9354466E-07 -.2254318E-06 0.0000000E+00
7 H4SiO4 0.7306924E-04 0.9034195E-05 0.6403505E-04 0.0000000E+00
8 Ca++ 0.1554096E-04 0.1554096E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1138393E-03 0.1778672E-04 0.9605257E-04 0.0000000E+00
10 Fe++ 0.1078909E-04 0.3505364E-08 0.1078558E-04 0.0000000E+00
11 Na+ 0.1601098E-03 0.1601098E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2033E-19 Mass of aqueous solution: 0.999998E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0100000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.5093E-05 -5.293 0.8134E-03 -3.090 8.336 0.1542E-03
lizardite 0.3202E-04 -4.495 0.8872E-02 -2.052 90.93 0.3408E-02
pyrite 0.5988E-06 -6.223 0.7185E-04 -4.144 0.7363 0.1433E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.009758 g Volume = 0.003577 cm3
Porosity: 99.6437% V(tot) - V(min): 0.10004E+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: 0.0100000 g log = -2.0000
Original solution: 999.9992902 g
Original solution / Rock added: 99999.93 (Water/Rock Ratio), log = 5.0000
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9893E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1059E-04 1.0005 0.3322E-06 0.3321E-06
CH4,gas 0.1573E-08 1.0008 0.4936E-10 0.4932E-10
H2,gas 0.6660E-05 1.0000 0.2088E-06 0.2088E-06
H2S,gas 0.1040E-06 0.9998 0.3262E-08 0.3262E-08
S2,gas 0.3029E-27 1.0000 0.9498E-29 0.9498E-29
CO,gas 0.6879E-15 1.0000 0.2157E-16 0.2157E-16
SO3,gas 0.1922E-45 1.0000 0.6026E-47 0.6026E-47
O2,gas 0.1064E-01 1.0000 0.3338E-03 0.3338E-03
SO2,gas 0.5597E-23 1.0000 0.1755E-24 0.1755E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.29 -7.48 -2.493 0.10203E+05 -6.479
3 CH4,gas 3.97 -7.34 -11.31 -2.827 0.15426E+05 -10.307
4 H2,gas 9.42 1.74 -7.68 -4.389 0.10478E+05 -6.680
5 H2S,gas -6.90 -16.39 -9.49 -4.743 0.12942E+05 -8.487
6 S2,gas -6.24 -36.26 -30.02 -4.619 0.40959E+05 -29.022
7 CO,gas 5.11 -12.55 -17.67 -5.436 0.24102E+05 -16.666
8 SO3,gas 24.88 -23.34 -48.22 -12.055 0.65786E+05 -47.220
9 O2,gas 66.26 -3.48 -69.73 -46.490 0.95138E+05 -68.735
10 SO2,gas 4.15 -21.61 -25.76 -6.868 0.35138E+05 -24.756
11 HCl,gas 7.30 -13.22 -20.52 -10.261 0.27999E+05 -20.523
19 ankerite -0.28 -4.88 -4.60 -0.767 0.62761E+04
22 aragonite 2.03 -0.46 -2.48 -0.828 0.33900E+04
23 brucite 16.44 13.89 -2.54 -0.509 0.34698E+04
24 calcite 1.87 -0.46 -2.33 -0.775 0.31728E+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
29 coesite -3.00 -5.17 -2.17 -0.723 0.29571E+04
31 cristobalite -3.11 -5.17 -2.06 -0.686 0.28083E+04
35 diopside 21.68 17.39 -4.29 -0.429 0.58517E+04
37 dolomite,ordered 3.05 -0.85 -3.90 -0.650 0.53221E+04
46 greenalite 22.57 19.27 -3.30 -0.275 0.45035E+04
55 magnesite 2.40 -0.40 -2.80 -0.933 0.38175E+04
56 magnetite 28.64 27.87 -0.77 -0.063 0.10501E+04
59 magnesioferrite 36.36 31.89 -4.47 -0.365 0.60949E+04
70 pyrrhotite -3.74 -6.52 -2.78 -0.926 0.37895E+04
71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.701 0.25988E+04
72 quartz -3.75 -5.17 -1.42 -0.473 0.19379E+04
77 siderite -1.76 -4.42 -2.66 -0.888 0.36351E+04
81 talc 23.39 21.00 -2.39 -0.141 0.32605E+04
85 tridymite -3.25 -5.17 -1.91 -0.638 0.26118E+04
88 troilite-low -4.00 -6.52 -2.52 -0.839 0.34334E+04
92 wollastonite 13.43 8.67 -4.77 -0.953 0.65014E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.17 -1.65 -0.551 0.22572E+04
100 gypsum -4.58 -9.51 -4.93 -1.232 0.67224E+04
103 tobermorite 11.34 6.36 -4.98 -1.360 0.67979E+04
105 dolomite,disordered 4.07 -0.85 -4.92 -0.820 0.67133E+04
106 ferrous-oxide 13.53 9.87 -3.66 -0.916 0.49998E+04
110 silica-amorphous -2.46 -5.17 -2.71 -0.902 0.36937E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0100000 g
New total amount of reactant added: 0.0110000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0110000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2707185E-03 Osmotic coef. = 0.9912
True ionic strength = .2851871E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.46306E-09 -9.3344 0.44621E-09 -9.3505 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162
4 SO4-- 0.24130E-04 -4.6174 0.21943E-04 -4.6587 0.90939E+00 -0.0412
5 HCO3- 0.11686E-04 -4.9323 0.11260E-04 -4.9485 0.96349E+00 -0.0162
6 HS- 0.94789E-07 -7.0232 0.91327E-07 -7.0394 0.96348E+00 -0.0162
7 H4SiO4 0.65020E-05 -5.1870 0.65020E-05 -5.1870 0.10000E+01 0.0000
8 Ca++ 0.15564E-04 -4.8079 0.14153E-04 -4.8492 0.90929E+00 -0.0413
9 Mg++ 0.17621E-04 -4.7540 0.16022E-04 -4.7953 0.90924E+00 -0.0413
10 Fe++ 0.16294E-08 -8.7880 0.14816E-08 -8.8293 0.90925E+00 -0.0413
11 Na+ 0.16009E-03 -3.7956 0.15424E-03 -3.8118 0.96347E+00 -0.0162
12 HSiO3- 0.21832E-05 -5.6609 0.21035E-05 -5.6771 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.31550E-09 -9.5010 0.30398E-09 -9.5171 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.63517E-09 -9.1971 0.61198E-09 -9.2133 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.21928E-07 -7.6590 0.21928E-07 -7.6590 0.10000E+01 0.0000
16 CH4,aq 0.60254E-13 -13.2200 0.60251E-13 -13.2200 0.99994E+00 0.0000
21 CO,aq 0.20797E-19 -19.6820 0.20797E-19 -19.6820 0.10000E+01 0.0000
22 CO2,aq 0.11006E-07 -7.9584 0.11005E-07 -7.9584 0.99994E+00 0.0000
23 CO3-2 0.13150E-05 -5.8811 0.11958E-05 -5.9223 0.90936E+00 -0.0413
24 CaCO3,aq 0.35837E-07 -7.4457 0.35837E-07 -7.4457 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18379E-08 -8.7357 0.17708E-08 -8.7518 0.96349E+00 -0.0162
26 CaCl+ 0.99417E-09 -9.0025 0.95788E-09 -9.0187 0.96349E+00 -0.0162
27 CaCl2,aq 0.56470E-13 -13.2482 0.56470E-13 -13.2482 0.10000E+01 0.0000
28 CaOH+ 0.48224E-08 -8.3167 0.46464E-08 -8.3329 0.96349E+00 -0.0162
29 CaSO4,aq 0.39970E-07 -7.3983 0.39970E-07 -7.3983 0.10000E+01 0.0000
30 HCl,aq 0.11634E-13 -13.9343 0.11634E-13 -13.9343 0.10000E+01 0.0000
35 FeCl+ 0.14104E-12 -12.8507 0.13589E-12 -12.8668 0.96349E+00 -0.0162
38 FeO,aq 0.29376E-10 -10.5320 0.29376E-10 -10.5320 0.10000E+01 0.0000
39 FeOH+ 0.16768E-08 -8.7755 0.16156E-08 -8.7917 0.96349E+00 -0.0162
40 HFeO2- 0.10857E-09 -9.9643 0.10461E-09 -9.9804 0.96347E+00 -0.0162
41 FeO+ 0.16628E-14 -14.7792 0.16021E-14 -14.7953 0.96349E+00 -0.0162
43 FeO2- 0.88564E-12 -12.0527 0.85329E-12 -12.0689 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.16379E-09 -9.7857 0.16378E-09 -9.7857 0.99994E+00 0.0000
46 MgCO3,aq 0.18197E-07 -7.7400 0.18197E-07 -7.7400 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20287E-08 -8.6928 0.19546E-08 -8.7089 0.96349E+00 -0.0162
48 MgCl+ 0.16165E-08 -8.7914 0.15574E-08 -8.8076 0.96349E+00 -0.0162
49 MgOH+ 0.77295E-07 -7.1118 0.74473E-07 -7.1280 0.96349E+00 -0.0162
50 NaCl,aq 0.34172E-08 -8.4663 0.34172E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.21678E-08 -8.6640 0.21678E-08 -8.6640 0.10000E+01 0.0000
53 OH- 0.23721E-04 -4.6249 0.22854E-04 -4.6410 0.96346E+00 -0.0162
56 H2S,aq 0.39431E-09 -9.4042 0.39428E-09 -9.4042 0.99994E+00 0.0000
57 S2-2 0.80913E-17 -17.0920 0.73579E-17 -17.1332 0.90936E+00 -0.0413
63 SO3-2 0.12091E-14 -14.9175 0.10997E-14 -14.9587 0.90956E+00 -0.0412
64 HSO3- 0.80745E-17 -17.0929 0.77796E-17 -17.1090 0.96347E+00 -0.0162
65 HSO4- 0.96094E-12 -12.0173 0.92588E-12 -12.0334 0.96351E+00 -0.0161
67 S2O3-2 0.58660E-16 -16.2317 0.53343E-16 -16.2729 0.90936E+00 -0.0413
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4630610E-09 -.2737072E-04 -.2758772E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000
3 Cl- 0.1379800E-03 0.1379860E-03 0.4891961E+01 5.4741
4 SO4-- 0.2412973E-04 0.2416966E-04 0.2321749E+01 14.0422
5 HCO3- 0.1168625E-04 0.1307018E-04 0.7974962E+00 4.4020
6 HS- 0.9478856E-07 0.9522358E-07 0.3149197E-02 2.3111
7 H4SiO4 0.6502007E-05 0.8708132E-05 0.8369758E+00 -5.1870
8 Ca++ 0.1556438E-04 0.1564816E-04 0.6271396E+00 13.8518
9 Mg++ 0.1762146E-04 0.1772123E-04 0.4308334E+00 13.9056
10 Fe++ 0.1629417E-08 0.3446689E-08 0.1924850E-03 9.8716
11 Na+ 0.1600883E-03 0.1601158E-03 0.3680987E+01 5.5387
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2632124E-03 -.2737035E-04 -.2358420E-03 0.0000000E+00
2 H2O 0.5550757E+02 0.5550753E+02 0.4637300E-04 0.0000000E+00
3 Cl- 0.1379842E-03 0.1379842E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2573526E-04 0.2416934E-04 0.1565920E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1450758E-06 0.9522230E-07 -.2402981E-06 0.0000000E+00
7 H4SiO4 0.8037617E-04 0.8708015E-05 0.7166815E-04 0.0000000E+00
8 Ca++ 0.1564795E-04 0.1564795E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1252232E-03 0.1772099E-04 0.1075022E-03 0.0000000E+00
10 Fe++ 0.1186800E-04 0.3446643E-08 0.1186455E-04 0.0000000E+00
11 Na+ 0.1601136E-03 0.1601136E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999998E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0110000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.5601E-05 -5.252 0.8945E-03 -3.048 8.203 0.1695E-03
lizardite 0.3583E-04 -4.446 0.9930E-02 -2.003 91.07 0.3815E-02
pyrite 0.6628E-06 -6.179 0.7952E-04 -4.100 0.7293 0.1587E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.010904 g Volume = 0.004000 cm3
Porosity: 99.6017% V(tot) - V(min): 0.10004E+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: 0.0110000 g log = -1.9586
Original solution: 999.9992902 g
Original solution / Rock added: 90909.03 (Water/Rock Ratio), log = 4.9586
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0314 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9895E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1041E-04 1.0005 0.3266E-06 0.3264E-06
CH4,gas 0.1607E-08 1.0008 0.5042E-10 0.5038E-10
H2,gas 0.6725E-05 1.0000 0.2109E-06 0.2109E-06
H2S,gas 0.1043E-06 0.9998 0.3269E-08 0.3270E-08
S2,gas 0.2986E-27 1.0000 0.9363E-29 0.9363E-29
CO,gas 0.6830E-15 1.0000 0.2141E-16 0.2141E-16
SO3,gas 0.1854E-45 1.0000 0.5813E-47 0.5813E-47
O2,gas 0.1044E-01 1.0000 0.3274E-03 0.3274E-03
SO2,gas 0.5453E-23 1.0000 0.1709E-24 0.1709E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
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 -14.30 -7.49 -2.495 0.10213E+05 -6.486
3 CH4,gas 3.97 -7.33 -11.30 -2.824 0.15413E+05 -10.297
4 H2,gas 9.42 1.74 -7.68 -4.386 0.10472E+05 -6.676
5 H2S,gas -6.90 -16.39 -9.49 -4.743 0.12941E+05 -8.486
6 S2,gas -6.24 -36.26 -30.03 -4.620 0.40968E+05 -29.029
7 CO,gas 5.11 -12.56 -17.67 -5.437 0.24106E+05 -16.669
8 SO3,gas 24.88 -23.36 -48.24 -12.059 0.65807E+05 -47.236
9 O2,gas 66.26 -3.48 -69.74 -46.495 0.95149E+05 -68.743
10 SO2,gas 4.15 -21.62 -25.77 -6.871 0.35154E+05 -24.767
11 HCl,gas 7.30 -13.23 -20.53 -10.265 0.28008E+05 -20.529
19 ankerite -0.28 -4.87 -4.60 -0.766 0.62711E+04
22 aragonite 2.03 -0.45 -2.48 -0.825 0.33778E+04
23 brucite 16.44 13.91 -2.53 -0.506 0.34537E+04
24 calcite 1.87 -0.45 -2.32 -0.772 0.31605E+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
29 coesite -3.00 -5.19 -2.19 -0.728 0.29812E+04
31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28324E+04
35 diopside 21.68 17.38 -4.30 -0.430 0.58615E+04
37 dolomite,ordered 3.05 -0.84 -3.89 -0.648 0.53039E+04
46 greenalite 22.57 19.24 -3.33 -0.278 0.45432E+04
55 magnesite 2.40 -0.39 -2.79 -0.931 0.38115E+04
56 magnetite 28.64 27.87 -0.77 -0.063 0.10473E+04
59 magnesioferrite 36.36 31.91 -4.46 -0.364 0.60788E+04
70 pyrrhotite -3.74 -6.52 -2.77 -0.925 0.37852E+04
71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.700 0.25956E+04
72 quartz -3.75 -5.19 -1.44 -0.479 0.19620E+04
77 siderite -1.76 -4.43 -2.67 -0.890 0.36423E+04
81 talc 23.39 20.97 -2.43 -0.143 0.33087E+04
85 tridymite -3.25 -5.19 -1.93 -0.644 0.26359E+04
88 troilite-low -4.00 -6.52 -2.51 -0.838 0.34292E+04
92 wollastonite 13.43 8.66 -4.77 -0.953 0.65031E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.19 -1.67 -0.557 0.22813E+04
100 gypsum -4.58 -9.51 -4.93 -1.232 0.67214E+04
103 tobermorite 11.34 6.35 -4.99 -1.361 0.68033E+04
105 dolomite,disordered 4.07 -0.84 -4.91 -0.818 0.66951E+04
106 ferrous-oxide 13.53 9.87 -3.66 -0.916 0.49970E+04
110 silica-amorphous -2.46 -5.19 -2.73 -0.908 0.37178E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0110000 g
New total amount of reactant added: 0.0120000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0120000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2705713E-03 Osmotic coef. = 0.9913
True ionic strength = .2852231E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.45587E-09 -9.3412 0.43928E-09 -9.3573 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162
4 SO4-- 0.24008E-04 -4.6196 0.21832E-04 -4.6609 0.90939E+00 -0.0413
5 HCO3- 0.11667E-04 -4.9330 0.11241E-04 -4.9492 0.96349E+00 -0.0162
6 HS- 0.96518E-07 -7.0154 0.92993E-07 -7.0315 0.96347E+00 -0.0162
7 H4SiO4 0.62362E-05 -5.2051 0.62362E-05 -5.2051 0.10000E+01 0.0000
8 Ca++ 0.15670E-04 -4.8049 0.14249E-04 -4.8462 0.90929E+00 -0.0413
9 Mg++ 0.17560E-04 -4.7555 0.15966E-04 -4.7968 0.90924E+00 -0.0413
10 Fe++ 0.15869E-08 -8.7995 0.14429E-08 -8.8408 0.90925E+00 -0.0413
11 Na+ 0.16009E-03 -3.7956 0.15424E-03 -3.8118 0.96347E+00 -0.0162
12 HSiO3- 0.21271E-05 -5.6722 0.20494E-05 -5.6884 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.30948E-09 -9.5094 0.29818E-09 -9.5255 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.61666E-09 -9.2100 0.59415E-09 -9.2261 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.21364E-07 -7.6703 0.21364E-07 -7.6703 0.10000E+01 0.0000
16 CH4,aq 0.61564E-13 -13.2107 0.61560E-13 -13.2107 0.99994E+00 0.0000
21 CO,aq 0.20639E-19 -19.6853 0.20639E-19 -19.6853 0.10000E+01 0.0000
22 CO2,aq 0.10817E-07 -7.9659 0.10816E-07 -7.9659 0.99994E+00 0.0000
23 CO3-2 0.13336E-05 -5.8750 0.12127E-05 -5.9162 0.90936E+00 -0.0413
24 CaCO3,aq 0.36589E-07 -7.4366 0.36589E-07 -7.4366 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18474E-08 -8.7334 0.17799E-08 -8.7496 0.96349E+00 -0.0162
26 CaCl+ 0.10009E-08 -8.9996 0.96441E-09 -9.0157 0.96349E+00 -0.0162
27 CaCl2,aq 0.56856E-13 -13.2452 0.56856E-13 -13.2452 0.10000E+01 0.0000
28 CaOH+ 0.49319E-08 -8.3070 0.47518E-08 -8.3231 0.96349E+00 -0.0162
29 CaSO4,aq 0.40039E-07 -7.3975 0.40039E-07 -7.3975 0.10000E+01 0.0000
30 HCl,aq 0.11454E-13 -13.9411 0.11454E-13 -13.9411 0.10000E+01 0.0000
35 FeCl+ 0.13736E-12 -12.8621 0.13234E-12 -12.8783 0.96349E+00 -0.0162
38 FeO,aq 0.29519E-10 -10.5299 0.29519E-10 -10.5299 0.10000E+01 0.0000
39 FeOH+ 0.16588E-08 -8.7802 0.15982E-08 -8.7964 0.96349E+00 -0.0162
40 HFeO2- 0.11082E-09 -9.9554 0.10678E-09 -9.9715 0.96347E+00 -0.0162
41 FeO+ 0.16370E-14 -14.7860 0.15772E-14 -14.8021 0.96349E+00 -0.0162
43 FeO2- 0.89961E-12 -12.0459 0.86675E-12 -12.0621 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.16539E-09 -9.7815 0.16538E-09 -9.7815 0.99994E+00 0.0000
46 MgCO3,aq 0.18389E-07 -7.7354 0.18389E-07 -7.7354 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20183E-08 -8.6950 0.19446E-08 -8.7112 0.96349E+00 -0.0162
48 MgCl+ 0.16108E-08 -8.7929 0.15520E-08 -8.8091 0.96349E+00 -0.0162
49 MgOH+ 0.78241E-07 -7.1066 0.75384E-07 -7.1227 0.96349E+00 -0.0162
50 NaCl,aq 0.34173E-08 -8.4663 0.34173E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.22021E-08 -8.6572 0.22021E-08 -8.6572 0.10000E+01 0.0000
53 OH- 0.24095E-04 -4.6181 0.23215E-04 -4.6342 0.96346E+00 -0.0162
56 H2S,aq 0.39527E-09 -9.4031 0.39524E-09 -9.4031 0.99994E+00 0.0000
57 S2-2 0.83083E-17 -17.0805 0.75552E-17 -17.1218 0.90936E+00 -0.0413
63 SO3-2 0.12147E-14 -14.9155 0.11048E-14 -14.9567 0.90955E+00 -0.0412
64 HSO3- 0.79859E-17 -17.0977 0.76942E-17 -17.1138 0.96347E+00 -0.0162
65 HSO4- 0.94123E-12 -12.0263 0.90688E-12 -12.0424 0.96351E+00 -0.0161
67 S2O3-2 0.58505E-16 -16.2328 0.53202E-16 -16.2741 0.90936E+00 -0.0413
Charge balance for all species = 0.2995E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4558676E-09 -.2770907E-04 -.2792876E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000
3 Cl- 0.1379809E-03 0.1379869E-03 0.4891994E+01 5.4809
4 SO4-- 0.2400778E-04 0.2404778E-04 0.2310041E+01 14.0536
5 HCO3- 0.1166694E-04 0.1307018E-04 0.7974963E+00 4.4081
6 HS- 0.9651836E-07 0.9695473E-07 0.3206449E-02 2.3257
7 H4SiO4 0.6236245E-05 0.8385592E-05 0.8059751E+00 -5.2051
8 Ca++ 0.1567044E-04 0.1575515E-04 0.6314277E+00 13.8683
9 Mg++ 0.1756009E-04 0.1766097E-04 0.4293684E+00 13.9177
10 Fe++ 0.1586870E-08 0.3388525E-08 0.1892368E-03 9.8737
11 Na+ 0.1600927E-03 0.1601197E-03 0.3681076E+01 5.5455
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.2883262E-03 -.2770870E-04 -.2606175E-03 0.0000000E+00
2 H2O 0.5550757E+02 0.5550752E+02 0.5113875E-04 0.0000000E+00
3 Cl- 0.1379851E-03 0.1379851E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2575624E-04 0.2404745E-04 0.1708788E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1582646E-06 0.9695342E-07 -.2552180E-06 0.0000000E+00
7 H4SiO4 0.8768309E-04 0.8385478E-05 0.7929761E-04 0.0000000E+00
8 Ca++ 0.1575494E-04 0.1575494E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1366071E-03 0.1766073E-04 0.1189464E-03 0.0000000E+00
10 Fe++ 0.1294691E-04 0.3388480E-08 0.1294352E-04 0.0000000E+00
11 Na+ 0.1601175E-03 0.1601175E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.999998E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0120000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.6108E-05 -5.214 0.9755E-03 -3.011 8.096 0.1849E-03
lizardite 0.3965E-04 -4.402 0.1099E-01 -1.959 91.18 0.4221E-02
pyrite 0.7268E-06 -6.139 0.8720E-04 -4.059 0.7237 0.1740E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.012050 g Volume = 0.004423 cm3
Porosity: 99.5598% V(tot) - V(min): 0.10004E+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: 0.0120000 g log = -1.9208
Original solution: 999.9992902 g
Original solution / Rock added: 83333.27 (Water/Rock Ratio), log = 4.9208
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9897E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1024E-04 1.0005 0.3210E-06 0.3208E-06
CH4,gas 0.1642E-08 1.0008 0.5151E-10 0.5147E-10
H2,gas 0.6792E-05 1.0000 0.2129E-06 0.2129E-06
H2S,gas 0.1046E-06 0.9998 0.3277E-08 0.3278E-08
S2,gas 0.2944E-27 1.0000 0.9227E-29 0.9227E-29
CO,gas 0.6779E-15 1.0000 0.2125E-16 0.2125E-16
SO3,gas 0.1788E-45 1.0000 0.5606E-47 0.5606E-47
O2,gas 0.1025E-01 1.0000 0.3211E-03 0.3211E-03
SO2,gas 0.5310E-23 1.0000 0.1664E-24 0.1664E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
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 -14.31 -7.49 -2.498 0.10223E+05 -6.493
3 CH4,gas 3.97 -7.32 -11.29 -2.822 0.15400E+05 -10.288
4 H2,gas 9.42 1.75 -7.67 -4.384 0.10467E+05 -6.672
5 H2S,gas -6.90 -16.39 -9.48 -4.742 0.12940E+05 -8.484
6 S2,gas -6.24 -36.27 -30.03 -4.621 0.40976E+05 -29.035
7 CO,gas 5.11 -12.56 -17.67 -5.438 0.24111E+05 -16.673
8 SO3,gas 24.88 -23.38 -48.25 -12.063 0.65829E+05 -47.251
9 O2,gas 66.26 -3.49 -69.75 -46.501 0.95161E+05 -68.751
10 SO2,gas 4.15 -21.63 -25.78 -6.874 0.35170E+05 -24.779
11 HCl,gas 7.30 -13.23 -20.54 -10.268 0.28017E+05 -20.536
19 ankerite -0.28 -4.87 -4.59 -0.766 0.62662E+04
22 aragonite 2.03 -0.44 -2.47 -0.822 0.33655E+04
23 brucite 16.44 13.92 -2.52 -0.504 0.34372E+04
24 calcite 1.87 -0.44 -2.31 -0.769 0.31482E+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
29 coesite -3.00 -5.21 -2.20 -0.734 0.30059E+04
31 cristobalite -3.11 -5.21 -2.09 -0.698 0.28571E+04
35 diopside 21.68 17.38 -4.30 -0.430 0.58719E+04
37 dolomite,ordered 3.05 -0.83 -3.87 -0.646 0.52853E+04
46 greenalite 22.57 19.21 -3.36 -0.280 0.45840E+04
55 magnesite 2.40 -0.39 -2.79 -0.930 0.38053E+04
56 magnetite 28.64 27.87 -0.77 -0.062 0.10444E+04
59 magnesioferrite 36.36 31.92 -4.44 -0.363 0.60623E+04
70 pyrrhotite -3.74 -6.52 -2.77 -0.924 0.37809E+04
71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.699 0.25924E+04
72 quartz -3.75 -5.21 -1.46 -0.485 0.19868E+04
77 siderite -1.76 -4.43 -2.68 -0.892 0.36497E+04
81 talc 23.39 20.93 -2.46 -0.145 0.33582E+04
85 tridymite -3.25 -5.21 -1.95 -0.650 0.26607E+04
88 troilite-low -4.00 -6.52 -2.51 -0.837 0.34248E+04
92 wollastonite 13.43 8.66 -4.77 -0.954 0.65053E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.21 -1.69 -0.563 0.23060E+04
100 gypsum -4.58 -9.51 -4.93 -1.231 0.67204E+04
103 tobermorite 11.34 6.35 -4.99 -1.362 0.68092E+04
105 dolomite,disordered 4.07 -0.83 -4.89 -0.816 0.66766E+04
106 ferrous-oxide 13.53 9.87 -3.66 -0.915 0.49941E+04
110 silica-amorphous -2.46 -5.21 -2.74 -0.914 0.37425E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0120000 g
New total amount of reactant added: 0.0130000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0130000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2704357E-03 Osmotic coef. = 0.9913
True ionic strength = .2852765E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.44869E-09 -9.3481 0.43236E-09 -9.3642 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162
4 SO4-- 0.23886E-04 -4.6219 0.21721E-04 -4.6631 0.90938E+00 -0.0413
5 HCO3- 0.11647E-04 -4.9338 0.11222E-04 -4.9499 0.96349E+00 -0.0162
6 HS- 0.98304E-07 -7.0074 0.94713E-07 -7.0236 0.96347E+00 -0.0162
7 H4SiO4 0.59747E-05 -5.2237 0.59747E-05 -5.2237 0.10000E+01 0.0000
8 Ca++ 0.15776E-04 -4.8020 0.14345E-04 -4.8433 0.90928E+00 -0.0413
9 Mg++ 0.17504E-04 -4.7569 0.15916E-04 -4.7982 0.90923E+00 -0.0413
10 Fe++ 0.15449E-08 -8.8111 0.14047E-08 -8.8524 0.90924E+00 -0.0413
11 Na+ 0.16010E-03 -3.7956 0.15425E-03 -3.8118 0.96347E+00 -0.0162
12 HSiO3- 0.20705E-05 -5.6839 0.19948E-05 -5.7001 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.30328E-09 -9.5182 0.29220E-09 -9.5343 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.59835E-09 -9.2230 0.57650E-09 -9.2392 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.20796E-07 -7.6820 0.20796E-07 -7.6820 0.10000E+01 0.0000
16 CH4,aq 0.62916E-13 -13.2012 0.62912E-13 -13.2013 0.99994E+00 0.0000
21 CO,aq 0.20480E-19 -19.6887 0.20480E-19 -19.6887 0.10000E+01 0.0000
22 CO2,aq 0.10628E-07 -7.9735 0.10628E-07 -7.9736 0.99994E+00 0.0000
23 CO3-2 0.13526E-05 -5.8688 0.12300E-05 -5.9101 0.90935E+00 -0.0413
24 CaCO3,aq 0.37362E-07 -7.4276 0.37362E-07 -7.4276 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18567E-08 -8.7313 0.17889E-08 -8.7474 0.96349E+00 -0.0162
26 CaCl+ 0.10077E-08 -8.9967 0.97093E-09 -9.0128 0.96349E+00 -0.0162
27 CaCl2,aq 0.57240E-13 -13.2423 0.57240E-13 -13.2423 0.10000E+01 0.0000
28 CaOH+ 0.50447E-08 -8.2972 0.48605E-08 -8.3133 0.96349E+00 -0.0162
29 CaSO4,aq 0.40105E-07 -7.3968 0.40105E-07 -7.3968 0.10000E+01 0.0000
30 HCl,aq 0.11273E-13 -13.9479 0.11273E-13 -13.9479 0.10000E+01 0.0000
35 FeCl+ 0.13372E-12 -12.8738 0.12884E-12 -12.8900 0.96349E+00 -0.0162
38 FeO,aq 0.29665E-10 -10.5278 0.29665E-10 -10.5278 0.10000E+01 0.0000
39 FeOH+ 0.16407E-08 -8.7850 0.15808E-08 -8.8011 0.96349E+00 -0.0162
40 HFeO2- 0.11315E-09 -9.9463 0.10902E-09 -9.9625 0.96347E+00 -0.0162
41 FeO+ 0.16112E-14 -14.7929 0.15524E-14 -14.8090 0.96349E+00 -0.0162
43 FeO2- 0.91401E-12 -12.0390 0.88062E-12 -12.0552 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.16702E-09 -9.7772 0.16701E-09 -9.7773 0.99994E+00 0.0000
46 MgCO3,aq 0.18592E-07 -7.7307 0.18592E-07 -7.7307 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20084E-08 -8.6971 0.19351E-08 -8.7133 0.96349E+00 -0.0162
48 MgCl+ 0.16057E-08 -8.7943 0.15471E-08 -8.8105 0.96349E+00 -0.0162
49 MgOH+ 0.79240E-07 -7.1011 0.76347E-07 -7.1172 0.96349E+00 -0.0162
50 NaCl,aq 0.34174E-08 -8.4663 0.34174E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.22374E-08 -8.6503 0.22374E-08 -8.6503 0.10000E+01 0.0000
53 OH- 0.24481E-04 -4.6112 0.23586E-04 -4.6273 0.96346E+00 -0.0162
56 H2S,aq 0.39624E-09 -9.4020 0.39621E-09 -9.4021 0.99994E+00 0.0000
57 S2-2 0.85343E-17 -17.0688 0.77607E-17 -17.1101 0.90935E+00 -0.0413
63 SO3-2 0.12205E-14 -14.9135 0.11101E-14 -14.9546 0.90955E+00 -0.0412
64 HSO3- 0.78974E-17 -17.1025 0.76090E-17 -17.1187 0.96347E+00 -0.0162
65 HSO4- 0.92170E-12 -12.0354 0.88806E-12 -12.0516 0.96350E+00 -0.0161
67 S2O3-2 0.58351E-16 -16.2340 0.53062E-16 -16.2752 0.90935E+00 -0.0413
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4486893E-09 -.2805881E-04 -.2828126E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000
3 Cl- 0.1379818E-03 0.1379879E-03 0.4892026E+01 5.4878
4 SO4-- 0.2388583E-04 0.2392590E-04 0.2298333E+01 14.0652
5 HCO3- 0.1164711E-04 0.1307018E-04 0.7974964E+00 4.4142
6 HS- 0.9830402E-07 0.9874177E-07 0.3265550E-02 2.3406
7 H4SiO4 0.5974706E-05 0.8066864E-05 0.7753408E+00 -5.2237
8 Ca++ 0.1577647E-04 0.1586215E-04 0.6357157E+00 13.8850
9 Mg++ 0.1750438E-04 0.1760642E-04 0.4280424E+00 13.9301
10 Fe++ 0.1544865E-08 0.3330926E-08 0.1860200E-03 9.8759
11 Na+ 0.1600971E-03 0.1601236E-03 0.3681166E+01 5.5524
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3134401E-03 -.2805842E-04 -.2853816E-03 0.0000000E+00
2 H2O 0.5550757E+02 0.5550751E+02 0.5590266E-04 0.0000000E+00
3 Cl- 0.1379860E-03 0.1379860E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2577722E-04 0.2392557E-04 0.1851652E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1714533E-06 0.9874042E-07 -.2701937E-06 0.0000000E+00
7 H4SiO4 0.9499001E-04 0.8066754E-05 0.8692326E-04 0.0000000E+00
8 Ca++ 0.1586193E-04 0.1586193E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1479911E-03 0.1760618E-04 0.1303849E-03 0.0000000E+00
10 Fe++ 0.1402582E-04 0.3330880E-08 0.1402249E-04 0.0000000E+00
11 Na+ 0.1601214E-03 0.1601214E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.3388E-20 Mass of aqueous solution: 0.999998E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0130000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.6616E-05 -5.179 0.1057E-02 -2.976 8.007 0.2003E-03
lizardite 0.4346E-04 -4.362 0.1204E-01 -1.919 91.27 0.4627E-02
pyrite 0.7907E-06 -6.102 0.9487E-04 -4.023 0.7190 0.1893E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.013195 g Volume = 0.004846 cm3
Porosity: 99.5179% V(tot) - V(min): 0.10004E+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: 0.0130000 g log = -1.8861
Original solution: 999.9992902 g
Original solution / Rock added: 76923.02 (Water/Rock Ratio), log = 4.8861
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9899E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.1006E-04 1.0005 0.3154E-06 0.3152E-06
CH4,gas 0.1679E-08 1.0008 0.5264E-10 0.5260E-10
H2,gas 0.6861E-05 1.0000 0.2150E-06 0.2150E-06
H2S,gas 0.1049E-06 0.9998 0.3285E-08 0.3286E-08
S2,gas 0.2901E-27 1.0000 0.9092E-29 0.9092E-29
CO,gas 0.6728E-15 1.0000 0.2109E-16 0.2109E-16
SO3,gas 0.1724E-45 1.0000 0.5403E-47 0.5403E-47
O2,gas 0.1005E-01 1.0000 0.3149E-03 0.3149E-03
SO2,gas 0.5170E-23 1.0000 0.1620E-24 0.1620E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
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 -14.31 -7.50 -2.500 0.10234E+05 -6.501
3 CH4,gas 3.97 -7.31 -11.28 -2.820 0.15387E+05 -10.279
4 H2,gas 9.42 1.75 -7.67 -4.381 0.10461E+05 -6.668
5 H2S,gas -6.90 -16.39 -9.48 -4.742 0.12938E+05 -8.483
6 S2,gas -6.24 -36.28 -30.04 -4.622 0.40985E+05 -29.041
7 CO,gas 5.11 -12.56 -17.68 -5.439 0.24115E+05 -16.676
8 SO3,gas 24.88 -23.39 -48.27 -12.067 0.65850E+05 -47.267
9 O2,gas 66.26 -3.50 -69.76 -46.507 0.95172E+05 -68.760
10 SO2,gas 4.15 -21.64 -25.79 -6.877 0.35186E+05 -24.790
11 HCl,gas 7.30 -13.24 -20.54 -10.272 0.28027E+05 -20.543
19 ankerite -0.28 -4.87 -4.59 -0.765 0.62613E+04
22 aragonite 2.03 -0.43 -2.46 -0.819 0.33531E+04
23 brucite 16.44 13.93 -2.51 -0.501 0.34203E+04
24 calcite 1.87 -0.43 -2.30 -0.766 0.31358E+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
29 coesite -3.00 -5.22 -2.22 -0.741 0.30313E+04
31 cristobalite -3.11 -5.22 -2.11 -0.704 0.28825E+04
35 diopside 21.68 17.37 -4.31 -0.431 0.58829E+04
37 dolomite,ordered 3.05 -0.81 -3.86 -0.643 0.52664E+04
46 greenalite 22.57 19.18 -3.39 -0.283 0.46261E+04
55 magnesite 2.40 -0.38 -2.78 -0.928 0.37988E+04
56 magnetite 28.64 27.88 -0.76 -0.062 0.10415E+04
59 magnesioferrite 36.36 31.93 -4.43 -0.362 0.60454E+04
70 pyrrhotite -3.74 -6.51 -2.77 -0.923 0.37766E+04
71 pyrrhotiteFe0.875 -6.07 -7.96 -1.90 -0.698 0.25891E+04
72 quartz -3.75 -5.22 -1.47 -0.492 0.20121E+04
77 siderite -1.76 -4.44 -2.68 -0.894 0.36572E+04
81 talc 23.39 20.90 -2.50 -0.147 0.34089E+04
85 tridymite -3.25 -5.22 -1.97 -0.656 0.26860E+04
88 troilite-low -4.00 -6.51 -2.51 -0.836 0.34205E+04
92 wollastonite 13.43 8.66 -4.77 -0.954 0.65079E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.22 -1.71 -0.570 0.23314E+04
100 gypsum -4.58 -9.51 -4.93 -1.231 0.67194E+04
103 tobermorite 11.34 6.34 -5.00 -1.363 0.68156E+04
105 dolomite,disordered 4.07 -0.81 -4.88 -0.813 0.66577E+04
106 ferrous-oxide 13.53 9.88 -3.66 -0.915 0.49912E+04
110 silica-amorphous -2.46 -5.22 -2.76 -0.921 0.37679E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0130000 g
New total amount of reactant added: 0.0140000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0140000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2703120E-03 Osmotic coef. = 0.9913
True ionic strength = .2853482E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.44153E-09 -9.3550 0.42546E-09 -9.3711 0.96361E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162
4 SO4-- 0.23764E-04 -4.6241 0.21610E-04 -4.6653 0.90937E+00 -0.0413
5 HCO3- 0.11627E-04 -4.9345 0.11202E-04 -4.9507 0.96348E+00 -0.0162
6 HS- 0.10015E-06 -6.9994 0.96490E-07 -7.0155 0.96347E+00 -0.0162
7 H4SiO4 0.57175E-05 -5.2428 0.57175E-05 -5.2428 0.10000E+01 0.0000
8 Ca++ 0.15882E-04 -4.7991 0.14442E-04 -4.8404 0.90927E+00 -0.0413
9 Mg++ 0.17455E-04 -4.7581 0.15870E-04 -4.7994 0.90922E+00 -0.0413
10 Fe++ 0.15034E-08 -8.8229 0.13669E-08 -8.8642 0.90923E+00 -0.0413
11 Na+ 0.16010E-03 -3.7956 0.15425E-03 -3.8118 0.96346E+00 -0.0162
12 HSiO3- 0.20135E-05 -5.6960 0.19399E-05 -5.7122 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.29691E-09 -9.5274 0.28607E-09 -9.5435 0.96349E+00 -0.0162
14 Mg(HSiO3)+ 0.58022E-09 -9.2364 0.55904E-09 -9.2526 0.96349E+00 -0.0162
15 NaHSiO3,aq 0.20224E-07 -7.6941 0.20224E-07 -7.6941 0.10000E+01 0.0000
16 CH4,aq 0.64313E-13 -13.1917 0.64309E-13 -13.1917 0.99994E+00 0.0000
21 CO,aq 0.20319E-19 -19.6921 0.20319E-19 -19.6921 0.10000E+01 0.0000
22 CO2,aq 0.10440E-07 -7.9813 0.10440E-07 -7.9813 0.99994E+00 0.0000
23 CO3-2 0.13722E-05 -5.8626 0.12478E-05 -5.9039 0.90935E+00 -0.0413
24 CaCO3,aq 0.38156E-07 -7.4184 0.38156E-07 -7.4184 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18659E-08 -8.7291 0.17978E-08 -8.7453 0.96349E+00 -0.0162
26 CaCl+ 0.10145E-08 -8.9938 0.97745E-09 -9.0099 0.96349E+00 -0.0162
27 CaCl2,aq 0.57625E-13 -13.2394 0.57625E-13 -13.2394 0.10000E+01 0.0000
28 CaOH+ 0.51609E-08 -8.2873 0.49725E-08 -8.3034 0.96349E+00 -0.0162
29 CaSO4,aq 0.40167E-07 -7.3961 0.40167E-07 -7.3961 0.10000E+01 0.0000
30 HCl,aq 0.11093E-13 -13.9549 0.11093E-13 -13.9549 0.10000E+01 0.0000
35 FeCl+ 0.13013E-12 -12.8856 0.12538E-12 -12.9018 0.96349E+00 -0.0162
38 FeO,aq 0.29813E-10 -10.5256 0.29813E-10 -10.5256 0.10000E+01 0.0000
39 FeOH+ 0.16225E-08 -8.7898 0.15633E-08 -8.8060 0.96349E+00 -0.0162
40 HFeO2- 0.11556E-09 -9.9372 0.11134E-09 -9.9533 0.96347E+00 -0.0162
41 FeO+ 0.15855E-14 -14.7998 0.15276E-14 -14.8160 0.96349E+00 -0.0162
43 FeO2- 0.92884E-12 -12.0321 0.89491E-12 -12.0482 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.16869E-09 -9.7729 0.16868E-09 -9.7729 0.99994E+00 0.0000
46 MgCO3,aq 0.18807E-07 -7.7257 0.18807E-07 -7.7257 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19992E-08 -8.6991 0.19262E-08 -8.7153 0.96349E+00 -0.0162
48 MgCl+ 0.16012E-08 -8.7956 0.15427E-08 -8.8117 0.96349E+00 -0.0162
49 MgOH+ 0.80296E-07 -7.0953 0.77364E-07 -7.1115 0.96349E+00 -0.0162
50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.22737E-08 -8.6433 0.22737E-08 -8.6433 0.10000E+01 0.0000
53 OH- 0.24878E-04 -4.6042 0.23969E-04 -4.6203 0.96346E+00 -0.0162
56 H2S,aq 0.39723E-09 -9.4010 0.39720E-09 -9.4010 0.99994E+00 0.0000
57 S2-2 0.87698E-17 -17.0570 0.79748E-17 -17.0983 0.90935E+00 -0.0413
63 SO3-2 0.12264E-14 -14.9114 0.11154E-14 -14.9526 0.90954E+00 -0.0412
64 HSO3- 0.78089E-17 -17.1074 0.75237E-17 -17.1236 0.96347E+00 -0.0162
65 HSO4- 0.90235E-12 -12.0446 0.86941E-12 -12.0608 0.96350E+00 -0.0161
67 S2O3-2 0.58198E-16 -16.2351 0.52922E-16 -16.2764 0.90935E+00 -0.0413
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4415266E-09 -.2842046E-04 -.2864578E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000
3 Cl- 0.1379828E-03 0.1379888E-03 0.4892059E+01 5.4948
4 SO4-- 0.2376389E-04 0.2380402E-04 0.2286625E+01 14.0769
5 HCO3- 0.1162674E-04 0.1307018E-04 0.7974965E+00 4.4204
6 HS- 0.1001481E-06 0.1005872E-06 0.3326582E-02 2.3556
7 H4SiO4 0.5717535E-05 0.7752130E-05 0.7450904E+00 -5.2428
8 Ca++ 0.1588248E-04 0.1596914E-04 0.6400038E+00 13.9019
9 Mg++ 0.1745459E-04 0.1755787E-04 0.4268620E+00 13.9429
10 Fe++ 0.1503405E-08 0.3273896E-08 0.1828352E-03 9.8780
11 Na+ 0.1601016E-03 0.1601275E-03 0.3681256E+01 5.5594
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3385539E-03 -.2842006E-04 -.3101339E-03 0.0000000E+00
2 H2O 0.5550757E+02 0.5550751E+02 0.6066462E-04 0.0000000E+00
3 Cl- 0.1379869E-03 0.1379869E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2579820E-04 0.2380369E-04 0.1994512E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1846420E-06 0.1005858E-06 -.2852278E-06 0.0000000E+00
7 H4SiO4 0.1022969E-03 0.7752023E-05 0.9454491E-04 0.0000000E+00
8 Ca++ 0.1596892E-04 0.1596892E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1593750E-03 0.1755763E-04 0.1418174E-03 0.0000000E+00
10 Fe++ 0.1510473E-04 0.3273851E-08 0.1510145E-04 0.0000000E+00
11 Na+ 0.1601253E-03 0.1601253E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4405E-19 Mass of aqueous solution: 0.999998E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0140000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.7123E-05 -5.147 0.1138E-02 -2.944 7.933 0.2156E-03
lizardite 0.4727E-04 -4.325 0.1310E-01 -1.883 91.35 0.5032E-02
pyrite 0.8546E-06 -6.068 0.1025E-03 -3.989 0.7151 0.2046E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.014340 g Volume = 0.005269 cm3
Porosity: 99.4761% V(tot) - V(min): 0.10003E+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: 0.0140000 g log = -1.8539
Original solution: 999.9992902 g
Original solution / Rock added: 71428.52 (Water/Rock Ratio), log = 4.8539
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9901E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.9883E-05 1.0005 0.3098E-06 0.3097E-06
CH4,gas 0.1716E-08 1.0008 0.5381E-10 0.5377E-10
H2,gas 0.6931E-05 1.0000 0.2172E-06 0.2172E-06
H2S,gas 0.1051E-06 0.9998 0.3294E-08 0.3294E-08
S2,gas 0.2859E-27 1.0000 0.8958E-29 0.8958E-29
CO,gas 0.6677E-15 1.0000 0.2092E-16 0.2092E-16
SO3,gas 0.1661E-45 1.0000 0.5205E-47 0.5205E-47
O2,gas 0.9852E-02 1.0000 0.3087E-03 0.3087E-03
SO2,gas 0.5031E-23 1.0000 0.1576E-24 0.1576E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.32 -7.51 -2.503 0.10244E+05 -6.509
3 CH4,gas 3.97 -7.30 -11.27 -2.817 0.15374E+05 -10.269
4 H2,gas 9.42 1.76 -7.66 -4.379 0.10455E+05 -6.663
5 H2S,gas -6.90 -16.39 -9.48 -4.741 0.12937E+05 -8.482
6 S2,gas -6.24 -36.28 -30.05 -4.623 0.40994E+05 -29.048
7 CO,gas 5.11 -12.57 -17.68 -5.440 0.24120E+05 -16.679
8 SO3,gas 24.88 -23.41 -48.28 -12.071 0.65873E+05 -47.284
9 O2,gas 66.26 -3.51 -69.77 -46.512 0.95184E+05 -68.768
10 SO2,gas 4.15 -21.65 -25.80 -6.881 0.35202E+05 -24.802
11 HCl,gas 7.30 -13.25 -20.55 -10.275 0.28036E+05 -20.550
19 ankerite -0.28 -4.86 -4.59 -0.764 0.62565E+04
22 aragonite 2.03 -0.42 -2.45 -0.816 0.33406E+04
23 brucite 16.44 13.94 -2.49 -0.499 0.34029E+04
24 calcite 1.87 -0.42 -2.29 -0.763 0.31234E+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
29 coesite -3.00 -5.24 -2.24 -0.747 0.30574E+04
31 cristobalite -3.11 -5.24 -2.13 -0.711 0.29086E+04
35 diopside 21.68 17.36 -4.32 -0.432 0.58947E+04
37 dolomite,ordered 3.05 -0.80 -3.85 -0.641 0.52471E+04
46 greenalite 22.57 19.15 -3.42 -0.285 0.46693E+04
55 magnesite 2.40 -0.38 -2.78 -0.926 0.37920E+04
56 magnetite 28.64 27.88 -0.76 -0.062 0.10386E+04
59 magnesioferrite 36.36 31.94 -4.42 -0.361 0.60280E+04
70 pyrrhotite -3.74 -6.51 -2.76 -0.922 0.37721E+04
71 pyrrhotiteFe0.875 -6.07 -7.96 -1.90 -0.697 0.25858E+04
72 quartz -3.75 -5.24 -1.49 -0.498 0.20382E+04
77 siderite -1.76 -4.44 -2.69 -0.895 0.36648E+04
81 talc 23.39 20.86 -2.54 -0.149 0.34611E+04
85 tridymite -3.25 -5.24 -1.99 -0.663 0.27121E+04
88 troilite-low -4.00 -6.51 -2.50 -0.835 0.34161E+04
92 wollastonite 13.43 8.66 -4.77 -0.954 0.65109E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.24 -1.73 -0.576 0.23574E+04
100 gypsum -4.58 -9.51 -4.92 -1.231 0.67185E+04
105 dolomite,disordered 4.07 -0.80 -4.87 -0.811 0.66384E+04
106 ferrous-oxide 13.53 9.88 -3.66 -0.914 0.49882E+04
110 silica-amorphous -2.46 -5.24 -2.78 -0.927 0.37940E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0140000 g
New total amount of reactant added: 0.0150000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0150000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2702009E-03 Osmotic coef. = 0.9913
True ionic strength = .2854391E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.43438E-09 -9.3621 0.41857E-09 -9.3782 0.96360E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162
4 SO4-- 0.23642E-04 -4.6263 0.21499E-04 -4.6676 0.90936E+00 -0.0413
5 HCO3- 0.11606E-04 -4.9353 0.11182E-04 -4.9515 0.96348E+00 -0.0162
6 HS- 0.10205E-06 -6.9912 0.98325E-07 -7.0073 0.96347E+00 -0.0162
7 H4SiO4 0.54649E-05 -5.2624 0.54649E-05 -5.2624 0.10000E+01 0.0000
8 Ca++ 0.15988E-04 -4.7962 0.14538E-04 -4.8375 0.90926E+00 -0.0413
9 Mg++ 0.17411E-04 -4.7592 0.15830E-04 -4.8005 0.90921E+00 -0.0413
10 Fe++ 0.14625E-08 -8.8349 0.13297E-08 -8.8762 0.90922E+00 -0.0413
11 Na+ 0.16011E-03 -3.7956 0.15426E-03 -3.8118 0.96346E+00 -0.0162
12 HSiO3- 0.19562E-05 -5.7086 0.18847E-05 -5.7248 0.96347E+00 -0.0162
13 Ca(HSiO3)+ 0.29038E-09 -9.5370 0.27978E-09 -9.5532 0.96348E+00 -0.0162
14 Mg(HSiO3)+ 0.56230E-09 -9.2500 0.54176E-09 -9.2662 0.96348E+00 -0.0162
15 NaHSiO3,aq 0.19649E-07 -7.7067 0.19649E-07 -7.7067 0.10000E+01 0.0000
16 CH4,aq 0.65756E-13 -13.1821 0.65752E-13 -13.1821 0.99994E+00 0.0000
21 CO,aq 0.20156E-19 -19.6956 0.20156E-19 -19.6956 0.10000E+01 0.0000
22 CO2,aq 0.10253E-07 -7.9892 0.10252E-07 -7.9892 0.99994E+00 0.0000
23 CO3-2 0.13922E-05 -5.8563 0.12660E-05 -5.8976 0.90933E+00 -0.0413
24 CaCO3,aq 0.38972E-07 -7.4092 0.38972E-07 -7.4092 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18749E-08 -8.7270 0.18065E-08 -8.7432 0.96348E+00 -0.0162
26 CaCl+ 0.10213E-08 -8.9909 0.98396E-09 -9.0070 0.96348E+00 -0.0162
27 CaCl2,aq 0.58009E-13 -13.2365 0.58009E-13 -13.2365 0.10000E+01 0.0000
28 CaOH+ 0.52808E-08 -8.2773 0.50880E-08 -8.2935 0.96348E+00 -0.0162
29 CaSO4,aq 0.40227E-07 -7.3955 0.40227E-07 -7.3955 0.10000E+01 0.0000
30 HCl,aq 0.10914E-13 -13.9620 0.10914E-13 -13.9620 0.10000E+01 0.0000
35 FeCl+ 0.12659E-12 -12.8976 0.12197E-12 -12.9138 0.96348E+00 -0.0162
38 FeO,aq 0.29963E-10 -10.5234 0.29963E-10 -10.5234 0.10000E+01 0.0000
39 FeOH+ 0.16043E-08 -8.7947 0.15458E-08 -8.8109 0.96348E+00 -0.0162
40 HFeO2- 0.11806E-09 -9.9279 0.11374E-09 -9.9441 0.96347E+00 -0.0162
41 FeO+ 0.15598E-14 -14.8069 0.15028E-14 -14.8231 0.96348E+00 -0.0162
43 FeO2- 0.94413E-12 -12.0250 0.90964E-12 -12.0411 0.96347E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17040E-09 -9.7685 0.17039E-09 -9.7686 0.99994E+00 0.0000
46 MgCO3,aq 0.19034E-07 -7.7205 0.19034E-07 -7.7205 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19906E-08 -8.7010 0.19179E-08 -8.7172 0.96348E+00 -0.0162
48 MgCl+ 0.15971E-08 -8.7967 0.15388E-08 -8.8128 0.96348E+00 -0.0162
49 MgOH+ 0.81413E-07 -7.0893 0.78440E-07 -7.1055 0.96348E+00 -0.0162
50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.23112E-08 -8.6362 0.23112E-08 -8.6362 0.10000E+01 0.0000
53 OH- 0.25288E-04 -4.5971 0.24364E-04 -4.6133 0.96346E+00 -0.0162
56 H2S,aq 0.39823E-09 -9.3999 0.39820E-09 -9.3999 0.99994E+00 0.0000
57 S2-2 0.90154E-17 -17.0450 0.81980E-17 -17.0863 0.90933E+00 -0.0413
63 SO3-2 0.12324E-14 -14.9092 0.11209E-14 -14.9504 0.90953E+00 -0.0412
64 HSO3- 0.77205E-17 -17.1124 0.74384E-17 -17.1285 0.96347E+00 -0.0162
65 HSO4- 0.88317E-12 -12.0540 0.85094E-12 -12.0701 0.96350E+00 -0.0161
67 S2O3-2 0.58045E-16 -16.2362 0.52782E-16 -16.2775 0.90933E+00 -0.0413
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4343801E-09 -.2879459E-04 -.2902288E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000
3 Cl- 0.1379837E-03 0.1379897E-03 0.4892092E+01 5.5019
4 SO4-- 0.2364196E-04 0.2368214E-04 0.2274918E+01 14.0889
5 HCO3- 0.1160581E-04 0.1307018E-04 0.7974967E+00 4.4268
6 HS- 0.1020532E-06 0.1024937E-06 0.3389634E-02 2.3709
7 H4SiO4 0.5464884E-05 0.7441580E-05 0.7152421E+00 -5.2624
8 Ca++ 0.1598847E-04 0.1607613E-04 0.6442918E+00 13.9190
9 Mg++ 0.1741100E-04 0.1751559E-04 0.4258342E+00 13.9560
10 Fe++ 0.1462492E-08 0.3217445E-08 0.1796825E-03 9.8802
11 Na+ 0.1601060E-03 0.1601314E-03 0.3681345E+01 5.5665
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3636678E-03 -.2879419E-04 -.3348736E-03 0.0000000E+00
2 H2O 0.5550756E+02 0.5550750E+02 0.6542457E-04 0.0000000E+00
3 Cl- 0.1379878E-03 0.1379878E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2581918E-04 0.2368181E-04 0.2137367E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.1978307E-06 0.1024923E-06 -.3003230E-06 0.0000000E+00
7 H4SiO4 0.1096039E-03 0.7441476E-05 0.1021624E-03 0.0000000E+00
8 Ca++ 0.1607591E-04 0.1607591E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1707589E-03 0.1751535E-04 0.1532436E-03 0.0000000E+00
10 Fe++ 0.1618363E-04 0.3217400E-08 0.1618042E-04 0.0000000E+00
11 Na+ 0.1601291E-03 0.1601291E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2033E-19 Mass of aqueous solution: 0.999998E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0150000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.7631E-05 -5.117 0.1219E-02 -2.914 7.871 0.2310E-03
lizardite 0.5108E-04 -4.292 0.1416E-01 -1.849 91.42 0.5438E-02
pyrite 0.9185E-06 -6.037 0.1102E-03 -3.958 0.7117 0.2199E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.015484 g Volume = 0.005691 cm3
Porosity: 99.4343% V(tot) - V(min): 0.10003E+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: 0.0150000 g log = -1.8239
Original solution: 999.9992902 g
Original solution / Rock added: 66666.62 (Water/Rock Ratio), log = 4.8239
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9903E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.9708E-05 1.0005 0.3043E-06 0.3041E-06
CH4,gas 0.1755E-08 1.0008 0.5502E-10 0.5498E-10
H2,gas 0.7002E-05 1.0000 0.2194E-06 0.2194E-06
H2S,gas 0.1054E-06 0.9998 0.3302E-08 0.3303E-08
S2,gas 0.2817E-27 1.0000 0.8823E-29 0.8823E-29
CO,gas 0.6624E-15 1.0000 0.2075E-16 0.2075E-16
SO3,gas 0.1600E-45 1.0000 0.5012E-47 0.5012E-47
O2,gas 0.9657E-02 1.0000 0.3025E-03 0.3025E-03
SO2,gas 0.4894E-23 1.0000 0.1533E-24 0.1533E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.33 -7.52 -2.506 0.10255E+05 -6.517
3 CH4,gas 3.97 -7.29 -11.26 -2.815 0.15361E+05 -10.259
4 H2,gas 9.42 1.76 -7.66 -4.376 0.10449E+05 -6.659
5 H2S,gas -6.90 -16.39 -9.48 -4.741 0.12935E+05 -8.481
6 S2,gas -6.24 -36.29 -30.05 -4.624 0.41003E+05 -29.054
7 CO,gas 5.11 -12.57 -17.68 -5.441 0.24125E+05 -16.683
8 SO3,gas 24.88 -23.42 -48.30 -12.075 0.65895E+05 -47.300
9 O2,gas 66.26 -3.52 -69.78 -46.518 0.95196E+05 -68.777
10 SO2,gas 4.15 -21.66 -25.81 -6.884 0.35218E+05 -24.814
11 HCl,gas 7.30 -13.25 -20.56 -10.279 0.28046E+05 -20.557
19 ankerite -0.28 -4.86 -4.58 -0.764 0.62517E+04
22 aragonite 2.03 -0.41 -2.44 -0.813 0.33281E+04
23 brucite 16.44 13.96 -2.48 -0.496 0.33851E+04
24 calcite 1.87 -0.41 -2.28 -0.760 0.31108E+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
29 coesite -3.00 -5.26 -2.26 -0.754 0.30842E+04
31 cristobalite -3.11 -5.26 -2.15 -0.717 0.29353E+04
35 diopside 21.68 17.35 -4.33 -0.433 0.59071E+04
37 dolomite,ordered 3.05 -0.78 -3.83 -0.639 0.52275E+04
46 greenalite 22.57 19.12 -3.46 -0.288 0.47139E+04
55 magnesite 2.40 -0.37 -2.77 -0.925 0.37849E+04
56 magnetite 28.64 27.88 -0.76 -0.062 0.10356E+04
59 magnesioferrite 36.36 31.96 -4.41 -0.360 0.60102E+04
70 pyrrhotite -3.74 -6.51 -2.76 -0.921 0.37677E+04
71 pyrrhotiteFe0.875 -6.07 -7.96 -1.89 -0.696 0.25824E+04
72 quartz -3.75 -5.26 -1.51 -0.505 0.20650E+04
77 siderite -1.76 -4.45 -2.69 -0.897 0.36726E+04
81 talc 23.39 20.82 -2.58 -0.152 0.35146E+04
85 tridymite -3.25 -5.26 -2.01 -0.669 0.27389E+04
88 troilite-low -4.00 -6.51 -2.50 -0.834 0.34116E+04
92 wollastonite 13.43 8.66 -4.77 -0.955 0.65144E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.26 -1.75 -0.583 0.23842E+04
100 gypsum -4.58 -9.51 -4.92 -1.231 0.67176E+04
105 dolomite,disordered 4.07 -0.78 -4.85 -0.809 0.66188E+04
106 ferrous-oxide 13.53 9.88 -3.65 -0.914 0.49852E+04
110 silica-amorphous -2.46 -5.26 -2.80 -0.934 0.38208E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0150000 g
New total amount of reactant added: 0.0160000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0160000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2701031E-03 Osmotic coef. = 0.9913
True ionic strength = .2855499E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.42725E-09 -9.3693 0.41170E-09 -9.3854 0.96360E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96346E+00 -0.0162
4 SO4-- 0.23520E-04 -4.6286 0.21388E-04 -4.6698 0.90935E+00 -0.0413
5 HCO3- 0.11584E-04 -4.9361 0.11161E-04 -4.9523 0.96348E+00 -0.0162
6 HS- 0.10402E-06 -6.9829 0.10022E-06 -6.9990 0.96346E+00 -0.0162
7 H4SiO4 0.52169E-05 -5.2826 0.52169E-05 -5.2826 0.10000E+01 0.0000
8 Ca++ 0.16094E-04 -4.7933 0.14634E-04 -4.8346 0.90925E+00 -0.0413
9 Mg++ 0.17374E-04 -4.7601 0.15796E-04 -4.8014 0.90920E+00 -0.0413
10 Fe++ 0.14221E-08 -8.8471 0.12930E-08 -8.8884 0.90921E+00 -0.0413
11 Na+ 0.16011E-03 -3.7956 0.15426E-03 -3.8117 0.96346E+00 -0.0162
12 HSiO3- 0.18986E-05 -5.7216 0.18292E-05 -5.7377 0.96346E+00 -0.0162
13 Ca(HSiO3)+ 0.28370E-09 -9.5471 0.27334E-09 -9.5633 0.96348E+00 -0.0162
14 Mg(HSiO3)+ 0.54457E-09 -9.2639 0.52468E-09 -9.2801 0.96348E+00 -0.0162
15 NaHSiO3,aq 0.19071E-07 -7.7196 0.19071E-07 -7.7196 0.10000E+01 0.0000
16 CH4,aq 0.67248E-13 -13.1723 0.67243E-13 -13.1724 0.99994E+00 0.0000
21 CO,aq 0.19991E-19 -19.6992 0.19991E-19 -19.6992 0.10000E+01 0.0000
22 CO2,aq 0.10066E-07 -7.9972 0.10065E-07 -7.9972 0.99994E+00 0.0000
23 CO3-2 0.14129E-05 -5.8499 0.12848E-05 -5.8912 0.90932E+00 -0.0413
24 CaCO3,aq 0.39811E-07 -7.4000 0.39811E-07 -7.4000 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18838E-08 -8.7250 0.18150E-08 -8.7411 0.96348E+00 -0.0162
26 CaCl+ 0.10280E-08 -8.9880 0.99047E-09 -9.0042 0.96348E+00 -0.0162
27 CaCl2,aq 0.58393E-13 -13.2336 0.58393E-13 -13.2336 0.10000E+01 0.0000
28 CaOH+ 0.54045E-08 -8.2672 0.52071E-08 -8.2834 0.96348E+00 -0.0162
29 CaSO4,aq 0.40283E-07 -7.3949 0.40283E-07 -7.3949 0.10000E+01 0.0000
30 HCl,aq 0.10735E-13 -13.9692 0.10735E-13 -13.9692 0.10000E+01 0.0000
35 FeCl+ 0.12310E-12 -12.9098 0.11860E-12 -12.9259 0.96348E+00 -0.0162
38 FeO,aq 0.30117E-10 -10.5212 0.30117E-10 -10.5212 0.10000E+01 0.0000
39 FeOH+ 0.15861E-08 -8.7997 0.15282E-08 -8.8158 0.96348E+00 -0.0162
40 HFeO2- 0.12064E-09 -9.9185 0.11624E-09 -9.9347 0.96346E+00 -0.0162
41 FeO+ 0.15342E-14 -14.8141 0.14782E-14 -14.8303 0.96348E+00 -0.0162
43 FeO2- 0.95989E-12 -12.0178 0.92482E-12 -12.0339 0.96346E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17215E-09 -9.7641 0.17214E-09 -9.7641 0.99994E+00 0.0000
46 MgCO3,aq 0.19274E-07 -7.7150 0.19274E-07 -7.7150 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19826E-08 -8.7028 0.19102E-08 -8.7189 0.96348E+00 -0.0162
48 MgCl+ 0.15937E-08 -8.7976 0.15355E-08 -8.8137 0.96348E+00 -0.0162
49 MgOH+ 0.82595E-07 -7.0830 0.79578E-07 -7.0992 0.96348E+00 -0.0162
50 NaCl,aq 0.34177E-08 -8.4663 0.34177E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.23498E-08 -8.6290 0.23498E-08 -8.6290 0.10000E+01 0.0000
53 OH- 0.25710E-04 -4.5899 0.24770E-04 -4.6061 0.96345E+00 -0.0162
56 H2S,aq 0.39925E-09 -9.3988 0.39922E-09 -9.3988 0.99994E+00 0.0000
57 S2-2 0.92715E-17 -17.0328 0.84308E-17 -17.0741 0.90932E+00 -0.0413
63 SO3-2 0.12387E-14 -14.9070 0.11266E-14 -14.9482 0.90951E+00 -0.0412
64 HSO3- 0.76320E-17 -17.1174 0.73532E-17 -17.1335 0.96346E+00 -0.0162
65 HSO4- 0.86419E-12 -12.0634 0.83264E-12 -12.0795 0.96349E+00 -0.0162
67 S2O3-2 0.57893E-16 -16.2374 0.52644E-16 -16.2787 0.90932E+00 -0.0413
Charge balance for all species = 0.2992E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4272506E-09 -.2918180E-04 -.2941316E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000
3 Cl- 0.1379846E-03 0.1379906E-03 0.4892125E+01 5.5091
4 SO4-- 0.2352003E-04 0.2356028E-04 0.2263212E+01 14.1010
5 HCO3- 0.1158429E-04 0.1307018E-04 0.7974968E+00 4.4331
6 HS- 0.1040221E-06 0.1044641E-06 0.3454798E-02 2.3864
7 H4SiO4 0.5216908E-05 0.7135412E-05 0.6858151E+00 -5.2826
8 Ca++ 0.1609443E-04 0.1618313E-04 0.6485799E+00 13.9362
9 Mg++ 0.1737390E-04 0.1747989E-04 0.4249662E+00 13.9694
10 Fe++ 0.1422130E-08 0.3161578E-08 0.1765626E-03 9.8824
11 Na+ 0.1601104E-03 0.1601353E-03 0.3681435E+01 5.5737
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.3887816E-03 -.2918139E-04 -.3596002E-03 0.0000000E+00
2 H2O 0.5550756E+02 0.5550749E+02 0.7018238E-04 0.0000000E+00
3 Cl- 0.1379887E-03 0.1379887E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2584016E-04 0.2355994E-04 0.2280219E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2110194E-06 0.1044627E-06 -.3154821E-06 0.0000000E+00
7 H4SiO4 0.1169108E-03 0.7135312E-05 0.1097755E-03 0.0000000E+00
8 Ca++ 0.1618290E-04 0.1618290E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1821429E-03 0.1747965E-04 0.1646632E-03 0.0000000E+00
10 Fe++ 0.1726254E-04 0.3161534E-08 0.1725938E-04 0.0000000E+00
11 Na+ 0.1601330E-03 0.1601330E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2033E-19 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0160000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.8139E-05 -5.089 0.1300E-02 -2.886 7.817 0.2463E-03
lizardite 0.5489E-04 -4.261 0.1521E-01 -1.818 91.47 0.5843E-02
pyrite 0.9824E-06 -6.008 0.1179E-03 -3.929 0.7089 0.2352E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.016627 g Volume = 0.006113 cm3
Porosity: 99.3926% V(tot) - V(min): 0.10003E+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: 0.0160000 g log = -1.7959
Original solution: 999.9992902 g
Original solution / Rock added: 62499.96 (Water/Rock Ratio), log = 4.7959
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9905E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.9533E-05 1.0005 0.2987E-06 0.2986E-06
CH4,gas 0.1795E-08 1.0008 0.5627E-10 0.5623E-10
H2,gas 0.7076E-05 1.0000 0.2216E-06 0.2216E-06
H2S,gas 0.1057E-06 0.9998 0.3310E-08 0.3311E-08
S2,gas 0.2774E-27 1.0000 0.8689E-29 0.8689E-29
CO,gas 0.6572E-15 1.0000 0.2058E-16 0.2058E-16
SO3,gas 0.1540E-45 1.0000 0.4824E-47 0.4824E-47
O2,gas 0.9464E-02 1.0000 0.2964E-03 0.2964E-03
SO2,gas 0.4760E-23 1.0000 0.1491E-24 0.1491E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.34 -7.52 -2.508 0.10266E+05 -6.525
3 CH4,gas 3.97 -7.28 -11.25 -2.812 0.15348E+05 -10.250
4 H2,gas 9.42 1.76 -7.65 -4.374 0.10443E+05 -6.654
5 H2S,gas -6.90 -16.38 -9.48 -4.740 0.12934E+05 -8.480
6 S2,gas -6.24 -36.30 -30.06 -4.625 0.41012E+05 -29.061
7 CO,gas 5.11 -12.57 -17.69 -5.442 0.24129E+05 -16.687
8 SO3,gas 24.88 -23.44 -48.32 -12.079 0.65918E+05 -47.317
9 O2,gas 66.26 -3.53 -69.79 -46.524 0.95208E+05 -68.786
10 SO2,gas 4.15 -21.68 -25.83 -6.887 0.35235E+05 -24.827
11 HCl,gas 7.30 -13.26 -20.56 -10.282 0.28056E+05 -20.564
19 ankerite -0.28 -4.86 -4.58 -0.763 0.62470E+04
22 aragonite 2.03 -0.40 -2.43 -0.810 0.33155E+04
23 brucite 16.44 13.97 -2.47 -0.494 0.33667E+04
24 calcite 1.87 -0.40 -2.27 -0.757 0.30982E+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
29 coesite -3.00 -5.28 -2.28 -0.760 0.31117E+04
31 cristobalite -3.11 -5.28 -2.17 -0.724 0.29629E+04
35 diopside 21.68 17.34 -4.34 -0.434 0.59202E+04
37 dolomite,ordered 3.05 -0.77 -3.82 -0.636 0.52075E+04
46 greenalite 22.57 19.08 -3.49 -0.291 0.47599E+04
55 magnesite 2.40 -0.37 -2.77 -0.923 0.37775E+04
56 magnetite 28.64 27.88 -0.76 -0.062 0.10326E+04
59 magnesioferrite 36.36 31.97 -4.39 -0.359 0.59918E+04
70 pyrrhotite -3.74 -6.50 -2.76 -0.919 0.37631E+04
71 pyrrhotiteFe0.875 -6.07 -7.96 -1.89 -0.695 0.25790E+04
72 quartz -3.75 -5.28 -1.53 -0.511 0.20925E+04
77 siderite -1.76 -4.46 -2.70 -0.899 0.36805E+04
81 talc 23.39 20.78 -2.62 -0.154 0.35697E+04
85 tridymite -3.25 -5.28 -2.03 -0.676 0.27664E+04
88 troilite-low -4.00 -6.50 -2.50 -0.832 0.34070E+04
92 wollastonite 13.43 8.65 -4.78 -0.956 0.65184E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.28 -1.77 -0.589 0.24117E+04
100 gypsum -4.58 -9.50 -4.92 -1.231 0.67167E+04
105 dolomite,disordered 4.07 -0.77 -4.84 -0.806 0.65987E+04
106 ferrous-oxide 13.53 9.88 -3.65 -0.913 0.49822E+04
110 silica-amorphous -2.46 -5.28 -2.82 -0.940 0.38483E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0160000 g
New total amount of reactant added: 0.0170000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0170000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2700190E-03 Osmotic coef. = 0.9913
True ionic strength = .2856818E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.42014E-09 -9.3766 0.40484E-09 -9.3927 0.96360E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96346E+00 -0.0162
4 SO4-- 0.23398E-04 -4.6308 0.21277E-04 -4.6721 0.90933E+00 -0.0413
5 HCO3- 0.11562E-04 -4.9370 0.11140E-04 -4.9531 0.96347E+00 -0.0162
6 HS- 0.10606E-06 -6.9745 0.10218E-06 -6.9906 0.96346E+00 -0.0162
7 H4SiO4 0.49738E-05 -5.3033 0.49738E-05 -5.3033 0.10000E+01 0.0000
8 Ca++ 0.16200E-04 -4.7905 0.14730E-04 -4.8318 0.90923E+00 -0.0413
9 Mg++ 0.17344E-04 -4.7609 0.15768E-04 -4.8022 0.90918E+00 -0.0413
10 Fe++ 0.13823E-08 -8.8594 0.12568E-08 -8.9007 0.90919E+00 -0.0413
11 Na+ 0.16011E-03 -3.7956 0.15426E-03 -3.8117 0.96345E+00 -0.0162
12 HSiO3- 0.18408E-05 -5.7350 0.17735E-05 -5.7512 0.96346E+00 -0.0162
13 Ca(HSiO3)+ 0.27686E-09 -9.5577 0.26675E-09 -9.5739 0.96348E+00 -0.0162
14 Mg(HSiO3)+ 0.52705E-09 -9.2781 0.50780E-09 -9.2943 0.96348E+00 -0.0162
15 NaHSiO3,aq 0.18491E-07 -7.7330 0.18491E-07 -7.7330 0.10000E+01 0.0000
16 CH4,aq 0.68790E-13 -13.1625 0.68786E-13 -13.1625 0.99994E+00 0.0000
21 CO,aq 0.19825E-19 -19.7028 0.19825E-19 -19.7028 0.10000E+01 0.0000
22 CO2,aq 0.98792E-08 -8.0053 0.98786E-08 -8.0053 0.99994E+00 0.0000
23 CO3-2 0.14341E-05 -5.8434 0.13040E-05 -5.8847 0.90931E+00 -0.0413
24 CaCO3,aq 0.40672E-07 -7.3907 0.40672E-07 -7.3907 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.18926E-08 -8.7229 0.18235E-08 -8.7391 0.96348E+00 -0.0162
26 CaCl+ 0.10348E-08 -8.9852 0.99698E-09 -9.0013 0.96348E+00 -0.0162
27 CaCl2,aq 0.58777E-13 -13.2308 0.58777E-13 -13.2308 0.10000E+01 0.0000
28 CaOH+ 0.55321E-08 -8.2571 0.53300E-08 -8.2733 0.96348E+00 -0.0162
29 CaSO4,aq 0.40337E-07 -7.3943 0.40337E-07 -7.3943 0.10000E+01 0.0000
30 HCl,aq 0.10556E-13 -13.9765 0.10556E-13 -13.9765 0.10000E+01 0.0000
35 FeCl+ 0.11965E-12 -12.9221 0.11528E-12 -12.9382 0.96348E+00 -0.0162
38 FeO,aq 0.30273E-10 -10.5189 0.30273E-10 -10.5189 0.10000E+01 0.0000
39 FeOH+ 0.15678E-08 -8.8047 0.15105E-08 -8.8209 0.96348E+00 -0.0162
40 HFeO2- 0.12332E-09 -9.9090 0.11882E-09 -9.9251 0.96346E+00 -0.0162
41 FeO+ 0.15087E-14 -14.8214 0.14536E-14 -14.8376 0.96348E+00 -0.0162
43 FeO2- 0.97615E-12 -12.0105 0.94048E-12 -12.0267 0.96346E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17394E-09 -9.7596 0.17393E-09 -9.7596 0.99994E+00 0.0000
46 MgCO3,aq 0.19529E-07 -7.7093 0.19529E-07 -7.7093 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19754E-08 -8.7044 0.19032E-08 -8.7205 0.96348E+00 -0.0162
48 MgCl+ 0.15909E-08 -8.7983 0.15328E-08 -8.8145 0.96348E+00 -0.0162
49 MgOH+ 0.83846E-07 -7.0765 0.80783E-07 -7.0927 0.96348E+00 -0.0162
50 NaCl,aq 0.34178E-08 -8.4663 0.34178E-08 -8.4663 0.10000E+01 0.0000
51 NaOH,aq 0.23897E-08 -8.6217 0.23897E-08 -8.6217 0.10000E+01 0.0000
53 OH- 0.26145E-04 -4.5826 0.25190E-04 -4.5988 0.96345E+00 -0.0162
56 H2S,aq 0.40028E-09 -9.3976 0.40026E-09 -9.3977 0.99994E+00 0.0000
57 S2-2 0.95389E-17 -17.0205 0.86737E-17 -17.0618 0.90931E+00 -0.0413
63 SO3-2 0.12451E-14 -14.9048 0.11324E-14 -14.9460 0.90950E+00 -0.0412
64 HSO3- 0.75436E-17 -17.1224 0.72679E-17 -17.1386 0.96346E+00 -0.0162
65 HSO4- 0.84538E-12 -12.0729 0.81452E-12 -12.0891 0.96349E+00 -0.0162
67 S2O3-2 0.57742E-16 -16.2385 0.52505E-16 -16.2798 0.90931E+00 -0.0413
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4201386E-09 -.2958271E-04 -.2981725E-01 0.0000
2 H2O 0.1000000E+01 0.5550827E+02 0.9999867E+06 0.0000
3 Cl- 0.1379855E-03 0.1379916E-03 0.4892158E+01 5.5164
4 SO4-- 0.2339812E-04 0.2343841E-04 0.2251505E+01 14.1133
5 HCO3- 0.1156216E-04 0.1307019E-04 0.7974969E+00 4.4396
6 HS- 0.1060578E-06 0.1065013E-06 0.3522171E-02 2.4021
7 H4SiO4 0.4973768E-05 0.6833838E-05 0.6568295E+00 -5.3033
8 Ca++ 0.1620038E-04 0.1629012E-04 0.6528680E+00 13.9536
9 Mg++ 0.1734361E-04 0.1745108E-04 0.4242658E+00 13.9832
10 Fe++ 0.1382323E-08 0.3106307E-08 0.1734759E-03 9.8847
11 Na+ 0.1601149E-03 0.1601392E-03 0.3681525E+01 5.5810
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4138955E-03 -.2958229E-04 -.3843132E-03 0.0000000E+00
2 H2O 0.5550756E+02 0.5550749E+02 0.7493797E-04 0.0000000E+00
3 Cl- 0.1379896E-03 0.1379896E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2586114E-04 0.2343808E-04 0.2423066E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2242081E-06 0.1064998E-06 -.3307079E-06 0.0000000E+00
7 H4SiO4 0.1242177E-03 0.6833741E-05 0.1173840E-03 0.0000000E+00
8 Ca++ 0.1628989E-04 0.1628989E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.1935268E-03 0.1745083E-04 0.1760760E-03 0.0000000E+00
10 Fe++ 0.1834145E-04 0.3106263E-08 0.1833835E-04 0.0000000E+00
11 Na+ 0.1601369E-03 0.1601369E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.6776E-20 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0170000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.8646E-05 -5.063 0.1381E-02 -2.860 7.770 0.2617E-03
lizardite 0.5869E-04 -4.231 0.1626E-01 -1.789 91.52 0.6248E-02
pyrite 0.1046E-05 -5.980 0.1255E-03 -3.901 0.7063 0.2504E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.017770 g Volume = 0.006535 cm3
Porosity: 99.3509% V(tot) - V(min): 0.10003E+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: 0.0170000 g log = -1.7696
Original solution: 999.9992902 g
Original solution / Rock added: 58823.49 (Water/Rock Ratio), log = 4.7696
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9907E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.9358E-05 1.0005 0.2932E-06 0.2930E-06
CH4,gas 0.1837E-08 1.0008 0.5756E-10 0.5752E-10
H2,gas 0.7151E-05 1.0000 0.2239E-06 0.2239E-06
H2S,gas 0.1060E-06 0.9998 0.3319E-08 0.3320E-08
S2,gas 0.2732E-27 1.0000 0.8555E-29 0.8555E-29
CO,gas 0.6518E-15 1.0000 0.2041E-16 0.2041E-16
SO3,gas 0.1482E-45 1.0000 0.4640E-47 0.4640E-47
O2,gas 0.9272E-02 1.0000 0.2903E-03 0.2903E-03
SO2,gas 0.4627E-23 1.0000 0.1449E-24 0.1449E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.35 -7.53 -2.511 0.10277E+05 -6.533
3 CH4,gas 3.97 -7.27 -11.24 -2.810 0.15334E+05 -10.240
4 H2,gas 9.42 1.77 -7.65 -4.371 0.10437E+05 -6.650
5 H2S,gas -6.90 -16.38 -9.48 -4.740 0.12932E+05 -8.479
6 S2,gas -6.24 -36.30 -30.07 -4.626 0.41021E+05 -29.068
7 CO,gas 5.11 -12.58 -17.69 -5.443 0.24134E+05 -16.690
8 SO3,gas 24.88 -23.46 -48.33 -12.083 0.65941E+05 -47.333
9 O2,gas 66.26 -3.54 -69.80 -46.530 0.95220E+05 -68.795
10 SO2,gas 4.15 -21.69 -25.84 -6.890 0.35252E+05 -24.839
11 HCl,gas 7.30 -13.27 -20.57 -10.286 0.28066E+05 -20.572
19 ankerite -0.28 -4.85 -4.58 -0.763 0.62423E+04
22 aragonite 2.03 -0.39 -2.42 -0.807 0.33028E+04
23 brucite 16.44 13.98 -2.45 -0.491 0.33479E+04
24 calcite 1.87 -0.39 -2.26 -0.754 0.30855E+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
29 coesite -3.00 -5.30 -2.30 -0.767 0.31399E+04
31 cristobalite -3.11 -5.30 -2.19 -0.731 0.29911E+04
35 diopside 21.68 17.33 -4.35 -0.435 0.59342E+04
37 dolomite,ordered 3.05 -0.75 -3.80 -0.634 0.51870E+04
46 greenalite 22.57 19.05 -3.52 -0.294 0.48073E+04
55 magnesite 2.40 -0.36 -2.76 -0.921 0.37697E+04
56 magnetite 28.64 27.89 -0.75 -0.062 0.10295E+04
59 magnesioferrite 36.36 31.98 -4.38 -0.357 0.59730E+04
70 pyrrhotite -3.74 -6.50 -2.75 -0.918 0.37585E+04
71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.694 0.25755E+04
72 quartz -3.75 -5.30 -1.55 -0.518 0.21208E+04
77 siderite -1.76 -4.46 -2.70 -0.901 0.36885E+04
81 talc 23.39 20.74 -2.66 -0.156 0.36262E+04
85 tridymite -3.25 -5.30 -2.05 -0.683 0.27947E+04
88 troilite-low -4.00 -6.50 -2.49 -0.831 0.34024E+04
92 wollastonite 13.43 8.65 -4.78 -0.956 0.65229E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.30 -1.79 -0.596 0.24400E+04
100 gypsum -4.58 -9.50 -4.92 -1.231 0.67160E+04
105 dolomite,disordered 4.07 -0.75 -4.82 -0.804 0.65783E+04
106 ferrous-oxide 13.53 9.88 -3.65 -0.912 0.49791E+04
110 silica-amorphous -2.46 -5.30 -2.84 -0.947 0.38766E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0170000 g
New total amount of reactant added: 0.0180000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0180000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2699495E-03 Osmotic coef. = 0.9913
True ionic strength = .2858357E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.41305E-09 -9.3840 0.39801E-09 -9.4001 0.96359E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96345E+00 -0.0162
4 SO4-- 0.23276E-04 -4.6331 0.21165E-04 -4.6744 0.90931E+00 -0.0413
5 HCO3- 0.11539E-04 -4.9378 0.11118E-04 -4.9540 0.96347E+00 -0.0162
6 HS- 0.10816E-06 -6.9659 0.10421E-06 -6.9821 0.96346E+00 -0.0162
7 H4SiO4 0.47356E-05 -5.3246 0.47356E-05 -5.3246 0.10000E+01 0.0000
8 Ca++ 0.16306E-04 -4.7876 0.14826E-04 -4.8290 0.90921E+00 -0.0413
9 Mg++ 0.17320E-04 -4.7614 0.15747E-04 -4.8028 0.90916E+00 -0.0414
10 Fe++ 0.13431E-08 -8.8719 0.12211E-08 -8.9133 0.90917E+00 -0.0414
11 Na+ 0.16012E-03 -3.7956 0.15427E-03 -3.8117 0.96345E+00 -0.0162
12 HSiO3- 0.17828E-05 -5.7489 0.17176E-05 -5.7651 0.96345E+00 -0.0162
13 Ca(HSiO3)+ 0.26988E-09 -9.5688 0.26003E-09 -9.5850 0.96347E+00 -0.0162
14 Mg(HSiO3)+ 0.50975E-09 -9.2926 0.49113E-09 -9.3088 0.96347E+00 -0.0162
15 NaHSiO3,aq 0.17908E-07 -7.7469 0.17908E-07 -7.7469 0.10000E+01 0.0000
16 CH4,aq 0.70385E-13 -13.1525 0.70380E-13 -13.1525 0.99994E+00 0.0000
21 CO,aq 0.19656E-19 -19.7065 0.19656E-19 -19.7065 0.10000E+01 0.0000
22 CO2,aq 0.96932E-08 -8.0135 0.96926E-08 -8.0136 0.99994E+00 0.0000
23 CO3-2 0.14559E-05 -5.8369 0.13238E-05 -5.8782 0.90929E+00 -0.0413
24 CaCO3,aq 0.41559E-07 -7.3813 0.41559E-07 -7.3813 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19012E-08 -8.7210 0.18317E-08 -8.7371 0.96347E+00 -0.0162
26 CaCl+ 0.10415E-08 -8.9823 0.10035E-08 -8.9985 0.96347E+00 -0.0162
27 CaCl2,aq 0.59160E-13 -13.2280 0.59160E-13 -13.2280 0.10000E+01 0.0000
28 CaOH+ 0.56638E-08 -8.2469 0.54569E-08 -8.2631 0.96347E+00 -0.0162
29 CaSO4,aq 0.40388E-07 -7.3938 0.40388E-07 -7.3938 0.10000E+01 0.0000
30 HCl,aq 0.10378E-13 -13.9839 0.10378E-13 -13.9839 0.10000E+01 0.0000
35 FeCl+ 0.11625E-12 -12.9346 0.11200E-12 -12.9508 0.96347E+00 -0.0162
38 FeO,aq 0.30432E-10 -10.5167 0.30432E-10 -10.5167 0.10000E+01 0.0000
39 FeOH+ 0.15494E-08 -8.8098 0.14928E-08 -8.8260 0.96347E+00 -0.0162
40 HFeO2- 0.12610E-09 -9.8993 0.12149E-09 -9.9155 0.96345E+00 -0.0162
41 FeO+ 0.14832E-14 -14.8288 0.14290E-14 -14.8450 0.96347E+00 -0.0162
43 FeO2- 0.99292E-12 -12.0031 0.95663E-12 -12.0193 0.96345E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17577E-09 -9.7551 0.17576E-09 -9.7551 0.99994E+00 0.0000
46 MgCO3,aq 0.19798E-07 -7.7034 0.19798E-07 -7.7034 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19688E-08 -8.7058 0.18969E-08 -8.7220 0.96347E+00 -0.0162
48 MgCl+ 0.15888E-08 -8.7989 0.15308E-08 -8.8151 0.96347E+00 -0.0162
49 MgOH+ 0.85171E-07 -7.0697 0.82060E-07 -7.0859 0.96347E+00 -0.0162
50 NaCl,aq 0.34179E-08 -8.4662 0.34179E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.24308E-08 -8.6143 0.24308E-08 -8.6143 0.10000E+01 0.0000
53 OH- 0.26595E-04 -4.5752 0.25622E-04 -4.5914 0.96344E+00 -0.0162
56 H2S,aq 0.40133E-09 -9.3965 0.40131E-09 -9.3965 0.99994E+00 0.0000
57 S2-2 0.98180E-17 -17.0080 0.89274E-17 -17.0493 0.90929E+00 -0.0413
63 SO3-2 0.12516E-14 -14.9025 0.11383E-14 -14.9437 0.90948E+00 -0.0412
64 HSO3- 0.74552E-17 -17.1275 0.71827E-17 -17.1437 0.96345E+00 -0.0162
65 HSO4- 0.82676E-12 -12.0826 0.79657E-12 -12.0988 0.96349E+00 -0.0162
67 S2O3-2 0.57592E-16 -16.2396 0.52368E-16 -16.2809 0.90929E+00 -0.0413
Charge balance for all species = 0.2994E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4130452E-09 -.2999798E-04 -.3023582E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999867E+06 0.0000
3 Cl- 0.1379864E-03 0.1379925E-03 0.4892191E+01 5.5238
4 SO4-- 0.2327621E-04 0.2331655E-04 0.2239799E+01 14.1258
5 HCO3- 0.1153941E-04 0.1307019E-04 0.7974971E+00 4.4461
6 HS- 0.1081634E-06 0.1086084E-06 0.3591856E-02 2.4180
7 H4SiO4 0.4735630E-05 0.6537076E-05 0.6283064E+00 -5.3246
8 Ca++ 0.1630629E-04 0.1639712E-04 0.6571560E+00 13.9712
9 Mg++ 0.1732045E-04 0.1742949E-04 0.4237408E+00 13.9974
10 Fe++ 0.1343075E-08 0.3051640E-08 0.1704229E-03 9.8870
11 Na+ 0.1601193E-03 0.1601431E-03 0.3681614E+01 5.5884
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4390093E-03 -.2999755E-04 -.4090118E-03 0.0000000E+00
2 H2O 0.5550756E+02 0.5550748E+02 0.7969123E-04 0.0000000E+00
3 Cl- 0.1379905E-03 0.1379905E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2588212E-04 0.2331622E-04 0.2565908E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2373968E-06 0.1086068E-06 -.3460037E-06 0.0000000E+00
7 H4SiO4 0.1315246E-03 0.6536982E-05 0.1249877E-03 0.0000000E+00
8 Ca++ 0.1639688E-04 0.1639688E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2049107E-03 0.1742924E-04 0.1874815E-03 0.0000000E+00
10 Fe++ 0.1942036E-04 0.3051596E-08 0.1941731E-04 0.0000000E+00
11 Na+ 0.1601408E-03 0.1601408E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.2711E-19 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0180000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.9154E-05 -5.038 0.1462E-02 -2.835 7.729 0.2771E-03
lizardite 0.6249E-04 -4.204 0.1732E-01 -1.762 91.57 0.6653E-02
pyrite 0.1110E-05 -5.955 0.1332E-03 -3.876 0.7041 0.2657E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.018913 g Volume = 0.006957 cm3
Porosity: 99.3093% V(tot) - V(min): 0.10002E+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: 0.0180000 g log = -1.7447
Original solution: 999.9992902 g
Original solution / Rock added: 55555.52 (Water/Rock Ratio), log = 4.7447
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9909E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.9183E-05 1.0005 0.2877E-06 0.2875E-06
CH4,gas 0.1880E-08 1.0008 0.5889E-10 0.5885E-10
H2,gas 0.7227E-05 1.0000 0.2263E-06 0.2263E-06
H2S,gas 0.1063E-06 0.9998 0.3328E-08 0.3328E-08
S2,gas 0.2690E-27 1.0000 0.8422E-29 0.8422E-29
CO,gas 0.6464E-15 1.0000 0.2024E-16 0.2024E-16
SO3,gas 0.1425E-45 1.0000 0.4461E-47 0.4461E-47
O2,gas 0.9081E-02 1.0000 0.2843E-03 0.2843E-03
SO2,gas 0.4497E-23 1.0000 0.1408E-24 0.1408E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.35 -7.54 -2.514 0.10288E+05 -6.541
3 CH4,gas 3.97 -7.26 -11.23 -2.807 0.15321E+05 -10.230
4 H2,gas 9.42 1.77 -7.65 -4.369 0.10430E+05 -6.645
5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12931E+05 -8.478
6 S2,gas -6.24 -36.31 -30.07 -4.627 0.41030E+05 -29.075
7 CO,gas 5.11 -12.58 -17.69 -5.444 0.24139E+05 -16.694
8 SO3,gas 24.88 -23.47 -48.35 -12.088 0.65964E+05 -47.351
9 O2,gas 66.26 -3.55 -69.80 -46.536 0.95233E+05 -68.804
10 SO2,gas 4.15 -21.70 -25.85 -6.894 0.35269E+05 -24.851
11 HCl,gas 7.30 -13.28 -20.58 -10.290 0.28076E+05 -20.579
19 ankerite -0.28 -4.85 -4.57 -0.762 0.62377E+04
22 aragonite 2.03 -0.38 -2.41 -0.804 0.32900E+04
23 brucite 16.44 14.00 -2.44 -0.488 0.33285E+04
24 calcite 1.87 -0.38 -2.25 -0.751 0.30728E+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
29 coesite -3.00 -5.32 -2.32 -0.774 0.31690E+04
31 cristobalite -3.11 -5.32 -2.21 -0.738 0.30202E+04
35 diopside 21.68 17.32 -4.36 -0.436 0.59489E+04
37 dolomite,ordered 3.05 -0.74 -3.79 -0.631 0.51661E+04
46 greenalite 22.57 19.01 -3.56 -0.297 0.48561E+04
55 magnesite 2.40 -0.36 -2.76 -0.919 0.37616E+04
56 magnetite 28.64 27.89 -0.75 -0.061 0.10264E+04
59 magnesioferrite 36.36 32.00 -4.36 -0.356 0.59536E+04
70 pyrrhotite -3.74 -6.50 -2.75 -0.917 0.37539E+04
71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.693 0.25720E+04
72 quartz -3.75 -5.32 -1.58 -0.525 0.21498E+04
77 siderite -1.76 -4.47 -2.71 -0.903 0.36967E+04
81 talc 23.39 20.69 -2.70 -0.159 0.36843E+04
85 tridymite -3.25 -5.32 -2.07 -0.690 0.28238E+04
88 troilite-low -4.00 -6.50 -2.49 -0.830 0.33978E+04
92 wollastonite 13.43 8.65 -4.78 -0.957 0.65280E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.32 -1.81 -0.603 0.24691E+04
100 gypsum -4.58 -9.50 -4.92 -1.231 0.67152E+04
105 dolomite,disordered 4.07 -0.74 -4.81 -0.801 0.65574E+04
106 ferrous-oxide 13.53 9.89 -3.65 -0.912 0.49760E+04
110 silica-amorphous -2.46 -5.32 -2.86 -0.954 0.39056E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0180000 g
New total amount of reactant added: 0.0190000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0190000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2698951E-03 Osmotic coef. = 0.9913
True ionic strength = .2860126E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.40597E-09 -9.3915 0.39119E-09 -9.4076 0.96359E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96345E+00 -0.0162
4 SO4-- 0.23154E-04 -4.6354 0.21054E-04 -4.6767 0.90929E+00 -0.0413
5 HCO3- 0.11516E-04 -4.9387 0.11095E-04 -4.9549 0.96346E+00 -0.0162
6 HS- 0.11034E-06 -6.9573 0.10631E-06 -6.9734 0.96345E+00 -0.0162
7 H4SiO4 0.45027E-05 -5.3465 0.45027E-05 -5.3465 0.10000E+01 0.0000
8 Ca++ 0.16412E-04 -4.7848 0.14922E-04 -4.8262 0.90919E+00 -0.0413
9 Mg++ 0.17305E-04 -4.7618 0.15732E-04 -4.8032 0.90914E+00 -0.0414
10 Fe++ 0.13044E-08 -8.8846 0.11859E-08 -8.9260 0.90915E+00 -0.0414
11 Na+ 0.16012E-03 -3.7955 0.15427E-03 -3.8117 0.96344E+00 -0.0162
12 HSiO3- 0.17246E-05 -5.7633 0.16616E-05 -5.7795 0.96345E+00 -0.0162
13 Ca(HSiO3)+ 0.26277E-09 -9.5804 0.25317E-09 -9.5966 0.96347E+00 -0.0162
14 Mg(HSiO3)+ 0.49267E-09 -9.3074 0.47467E-09 -9.3236 0.96347E+00 -0.0162
15 NaHSiO3,aq 0.17324E-07 -7.7613 0.17324E-07 -7.7613 0.10000E+01 0.0000
16 CH4,aq 0.72035E-13 -13.1425 0.72030E-13 -13.1425 0.99994E+00 0.0000
21 CO,aq 0.19486E-19 -19.7103 0.19486E-19 -19.7103 0.10000E+01 0.0000
22 CO2,aq 0.95077E-08 -8.0219 0.95071E-08 -8.0219 0.99994E+00 0.0000
23 CO3-2 0.14783E-05 -5.8302 0.13441E-05 -5.8716 0.90927E+00 -0.0413
24 CaCO3,aq 0.42470E-07 -7.3719 0.42470E-07 -7.3719 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19096E-08 -8.7191 0.18398E-08 -8.7352 0.96347E+00 -0.0162
26 CaCl+ 0.10483E-08 -8.9795 0.10100E-08 -8.9957 0.96347E+00 -0.0162
27 CaCl2,aq 0.59543E-13 -13.2252 0.59543E-13 -13.2252 0.10000E+01 0.0000
28 CaOH+ 0.57999E-08 -8.2366 0.55880E-08 -8.2527 0.96347E+00 -0.0162
29 CaSO4,aq 0.40435E-07 -7.3932 0.40435E-07 -7.3932 0.10000E+01 0.0000
30 HCl,aq 0.10200E-13 -13.9914 0.10200E-13 -13.9914 0.10000E+01 0.0000
35 FeCl+ 0.11290E-12 -12.9473 0.10878E-12 -12.9635 0.96347E+00 -0.0162
38 FeO,aq 0.30594E-10 -10.5144 0.30594E-10 -10.5144 0.10000E+01 0.0000
39 FeOH+ 0.15310E-08 -8.8150 0.14750E-08 -8.8312 0.96347E+00 -0.0162
40 HFeO2- 0.12898E-09 -9.8895 0.12427E-09 -9.9056 0.96345E+00 -0.0162
41 FeO+ 0.14578E-14 -14.8363 0.14045E-14 -14.8525 0.96347E+00 -0.0162
43 FeO2- 0.10102E-11 -11.9956 0.97331E-12 -12.0117 0.96345E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17765E-09 -9.7504 0.17764E-09 -9.7505 0.99994E+00 0.0000
46 MgCO3,aq 0.20083E-07 -7.6972 0.20083E-07 -7.6972 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19630E-08 -8.7071 0.18913E-08 -8.7232 0.96347E+00 -0.0162
48 MgCl+ 0.15873E-08 -8.7993 0.15293E-08 -8.8155 0.96347E+00 -0.0162
49 MgOH+ 0.86575E-07 -7.0626 0.83412E-07 -7.0788 0.96347E+00 -0.0162
50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.24732E-08 -8.6067 0.24732E-08 -8.6067 0.10000E+01 0.0000
53 OH- 0.27058E-04 -4.5677 0.26069E-04 -4.5839 0.96344E+00 -0.0162
56 H2S,aq 0.40240E-09 -9.3953 0.40237E-09 -9.3954 0.99994E+00 0.0000
57 S2-2 0.10110E-16 -16.9953 0.91924E-17 -17.0366 0.90927E+00 -0.0413
63 SO3-2 0.12584E-14 -14.9002 0.11444E-14 -14.9414 0.90946E+00 -0.0412
64 HSO3- 0.73668E-17 -17.1327 0.70975E-17 -17.1489 0.96345E+00 -0.0162
65 HSO4- 0.80833E-12 -12.0924 0.77881E-12 -12.1086 0.96348E+00 -0.0162
67 S2O3-2 0.57443E-16 -16.2408 0.52231E-16 -16.2821 0.90927E+00 -0.0413
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.4059713E-09 -.3042830E-04 -.3066955E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999867E+06 0.0000
3 Cl- 0.1379874E-03 0.1379934E-03 0.4892224E+01 5.5313
4 SO4-- 0.2315430E-04 0.2319470E-04 0.2228094E+01 14.1386
5 HCO3- 0.1151600E-04 0.1307019E-04 0.7974972E+00 4.4528
6 HS- 0.1103420E-06 0.1107885E-06 0.3663957E-02 2.4342
7 H4SiO4 0.4502664E-05 0.6245355E-05 0.6002679E+00 -5.3465
8 Ca++ 0.1641218E-04 0.1650411E-04 0.6614441E+00 13.9891
9 Mg++ 0.1730475E-04 0.1741546E-04 0.4233997E+00 14.0120
10 Fe++ 0.1304390E-08 0.2997588E-08 0.1674044E-03 9.8893
11 Na+ 0.1601237E-03 0.1601470E-03 0.3681704E+01 5.5959
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4641232E-03 -.3042786E-04 -.4336953E-03 0.0000000E+00
2 H2O 0.5550756E+02 0.5550747E+02 0.8444205E-04 0.0000000E+00
3 Cl- 0.1379914E-03 0.1379914E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2590310E-04 0.2319436E-04 0.2708745E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2505855E-06 0.1107869E-06 -.3613725E-06 0.0000000E+00
7 H4SiO4 0.1388316E-03 0.6245265E-05 0.1325863E-03 0.0000000E+00
8 Ca++ 0.1650387E-04 0.1650387E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2162946E-03 0.1741520E-04 0.1988794E-03 0.0000000E+00
10 Fe++ 0.2049927E-04 0.2997545E-08 0.2049627E-04 0.0000000E+00
11 Na+ 0.1601446E-03 0.1601446E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0190000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.9661E-05 -5.015 0.1543E-02 -2.812 7.694 0.2924E-03
lizardite 0.6629E-04 -4.179 0.1837E-01 -1.736 91.60 0.7057E-02
pyrite 0.1174E-05 -5.930 0.1408E-03 -3.851 0.7022 0.2810E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.020054 g Volume = 0.007378 cm3
Porosity: 99.2678% V(tot) - V(min): 0.10002E+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: 0.0190000 g log = -1.7212
Original solution: 999.9992902 g
Original solution / Rock added: 52631.54 (Water/Rock Ratio), log = 4.7212
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9911E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.9009E-05 1.0005 0.2822E-06 0.2820E-06
CH4,gas 0.1924E-08 1.0008 0.6027E-10 0.6023E-10
H2,gas 0.7306E-05 1.0000 0.2287E-06 0.2287E-06
H2S,gas 0.1066E-06 0.9998 0.3336E-08 0.3337E-08
S2,gas 0.2648E-27 1.0000 0.8289E-29 0.8289E-29
CO,gas 0.6409E-15 1.0000 0.2006E-16 0.2006E-16
SO3,gas 0.1370E-45 1.0000 0.4287E-47 0.4287E-47
O2,gas 0.8892E-02 1.0000 0.2783E-03 0.2783E-03
SO2,gas 0.4368E-23 1.0000 0.1367E-24 0.1367E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.19388E-10
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
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 -14.36 -7.55 -2.517 0.10300E+05 -6.550
3 CH4,gas 3.97 -7.25 -11.22 -2.805 0.15307E+05 -10.220
4 H2,gas 9.42 1.78 -7.64 -4.366 0.10424E+05 -6.641
5 H2S,gas -6.90 -16.38 -9.48 -4.738 0.12929E+05 -8.477
6 S2,gas -6.24 -36.32 -30.08 -4.628 0.41040E+05 -29.082
7 CO,gas 5.11 -12.58 -17.70 -5.445 0.24145E+05 -16.698
8 SO3,gas 24.88 -23.49 -48.37 -12.092 0.65988E+05 -47.368
9 O2,gas 66.26 -3.56 -69.81 -46.542 0.95245E+05 -68.813
10 SO2,gas 4.15 -21.71 -25.86 -6.897 0.35286E+05 -24.864
11 HCl,gas 7.30 -13.28 -20.59 -10.293 0.28086E+05 -20.587
19 ankerite -0.28 -4.85 -4.57 -0.761 0.62331E+04
22 aragonite 2.03 -0.37 -2.40 -0.801 0.32772E+04
23 brucite 16.44 14.01 -2.43 -0.485 0.33086E+04
24 calcite 1.87 -0.37 -2.24 -0.748 0.30599E+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
29 coesite -3.00 -5.35 -2.34 -0.782 0.31989E+04
31 cristobalite -3.11 -5.35 -2.24 -0.745 0.30501E+04
35 diopside 21.68 17.31 -4.37 -0.437 0.59645E+04
37 dolomite,ordered 3.05 -0.72 -3.77 -0.629 0.51448E+04
46 greenalite 22.57 18.97 -3.60 -0.300 0.49064E+04
55 magnesite 2.40 -0.35 -2.75 -0.917 0.37531E+04
56 magnetite 28.64 27.89 -0.75 -0.061 0.10232E+04
59 magnesioferrite 36.36 32.01 -4.35 -0.355 0.59337E+04
70 pyrrhotite -3.74 -6.49 -2.75 -0.916 0.37491E+04
71 pyrrhotiteFe0.875 -6.07 -7.95 -1.88 -0.692 0.25685E+04
72 quartz -3.75 -5.35 -1.60 -0.533 0.21797E+04
77 siderite -1.76 -4.47 -2.72 -0.905 0.37050E+04
81 talc 23.39 20.65 -2.74 -0.161 0.37441E+04
85 tridymite -3.25 -5.35 -2.09 -0.697 0.28536E+04
88 troilite-low -4.00 -6.49 -2.49 -0.829 0.33931E+04
92 wollastonite 13.43 8.64 -4.79 -0.958 0.65335E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.35 -1.83 -0.611 0.24990E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67145E+04
105 dolomite,disordered 4.07 -0.72 -4.79 -0.798 0.65360E+04
106 ferrous-oxide 13.53 9.89 -3.65 -0.911 0.49729E+04
110 silica-amorphous -2.46 -5.35 -2.88 -0.962 0.39355E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0190000 g
New total amount of reactant added: 0.0200000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0200000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2698566E-03 Osmotic coef. = 0.9913
True ionic strength = .2862136E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.39892E-09 -9.3991 0.38439E-09 -9.4152 0.96358E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96344E+00 -0.0162
4 SO4-- 0.23032E-04 -4.6377 0.20943E-04 -4.6790 0.90927E+00 -0.0413
5 HCO3- 0.11492E-04 -4.9396 0.11072E-04 -4.9558 0.96346E+00 -0.0162
6 HS- 0.11260E-06 -6.9485 0.10848E-06 -6.9646 0.96344E+00 -0.0162
7 H4SiO4 0.42750E-05 -5.3691 0.42750E-05 -5.3691 0.10000E+01 0.0000
8 Ca++ 0.16518E-04 -4.7820 0.15018E-04 -4.8234 0.90917E+00 -0.0414
9 Mg++ 0.17297E-04 -4.7620 0.15725E-04 -4.8034 0.90912E+00 -0.0414
10 Fe++ 0.12663E-08 -8.8975 0.11512E-08 -8.9388 0.90913E+00 -0.0414
11 Na+ 0.16013E-03 -3.7955 0.15427E-03 -3.8117 0.96344E+00 -0.0162
12 HSiO3- 0.16664E-05 -5.7782 0.16055E-05 -5.7944 0.96344E+00 -0.0162
13 Ca(HSiO3)+ 0.25553E-09 -9.5926 0.24620E-09 -9.6087 0.96346E+00 -0.0162
14 Mg(HSiO3)+ 0.47581E-09 -9.3226 0.45842E-09 -9.3387 0.96346E+00 -0.0162
15 NaHSiO3,aq 0.16740E-07 -7.7762 0.16740E-07 -7.7762 0.10000E+01 0.0000
16 CH4,aq 0.73743E-13 -13.1323 0.73738E-13 -13.1323 0.99994E+00 0.0000
21 CO,aq 0.19314E-19 -19.7141 0.19314E-19 -19.7141 0.10000E+01 0.0000
22 CO2,aq 0.93229E-08 -8.0304 0.93223E-08 -8.0305 0.99994E+00 0.0000
23 CO3-2 0.15013E-05 -5.8235 0.13650E-05 -5.8649 0.90924E+00 -0.0413
24 CaCO3,aq 0.43408E-07 -7.3624 0.43408E-07 -7.3624 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19178E-08 -8.7172 0.18478E-08 -8.7334 0.96346E+00 -0.0162
26 CaCl+ 0.10550E-08 -8.9767 0.10165E-08 -8.9929 0.96346E+00 -0.0162
27 CaCl2,aq 0.59926E-13 -13.2224 0.59926E-13 -13.2224 0.10000E+01 0.0000
28 CaOH+ 0.59404E-08 -8.2262 0.57234E-08 -8.2423 0.96346E+00 -0.0162
29 CaSO4,aq 0.40480E-07 -7.3928 0.40480E-07 -7.3928 0.10000E+01 0.0000
30 HCl,aq 0.10023E-13 -13.9990 0.10023E-13 -13.9990 0.10000E+01 0.0000
35 FeCl+ 0.10960E-12 -12.9602 0.10559E-12 -12.9764 0.96346E+00 -0.0162
38 FeO,aq 0.30759E-10 -10.5120 0.30759E-10 -10.5120 0.10000E+01 0.0000
39 FeOH+ 0.15125E-08 -8.8203 0.14572E-08 -8.8365 0.96346E+00 -0.0162
40 HFeO2- 0.13197E-09 -9.8795 0.12715E-09 -9.8957 0.96344E+00 -0.0162
41 FeO+ 0.14325E-14 -14.8439 0.13801E-14 -14.8601 0.96346E+00 -0.0162
43 FeO2- 0.10281E-11 -11.9880 0.99052E-12 -12.0041 0.96344E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.17957E-09 -9.7458 0.17956E-09 -9.7458 0.99994E+00 0.0000
46 MgCO3,aq 0.20386E-07 -7.6907 0.20386E-07 -7.6907 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19579E-08 -8.7082 0.18864E-08 -8.7244 0.96346E+00 -0.0162
48 MgCl+ 0.15866E-08 -8.7995 0.15286E-08 -8.8157 0.96346E+00 -0.0162
49 MgOH+ 0.88065E-07 -7.0552 0.84847E-07 -7.0714 0.96346E+00 -0.0162
50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.25170E-08 -8.5991 0.25170E-08 -8.5991 0.10000E+01 0.0000
53 OH- 0.27537E-04 -4.5601 0.26530E-04 -4.5763 0.96343E+00 -0.0162
56 H2S,aq 0.40348E-09 -9.3942 0.40346E-09 -9.3942 0.99994E+00 0.0000
57 S2-2 0.10415E-16 -16.9824 0.94693E-17 -17.0237 0.90924E+00 -0.0413
63 SO3-2 0.12653E-14 -14.8978 0.11507E-14 -14.9390 0.90943E+00 -0.0412
64 HSO3- 0.72784E-17 -17.1380 0.70123E-17 -17.1541 0.96344E+00 -0.0162
65 HSO4- 0.79008E-12 -12.1023 0.76122E-12 -12.1185 0.96347E+00 -0.0162
67 S2O3-2 0.57295E-16 -16.2419 0.52095E-16 -16.2832 0.90924E+00 -0.0413
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3989182E-09 -.3087438E-04 -.3111916E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000
3 Cl- 0.1379883E-03 0.1379943E-03 0.4892257E+01 5.5389
4 SO4-- 0.2303241E-04 0.2307285E-04 0.2216389E+01 14.1515
5 HCO3- 0.1149191E-04 0.1307019E-04 0.7974973E+00 4.4595
6 HS- 0.1125970E-06 0.1130451E-06 0.3738586E-02 2.4506
7 H4SiO4 0.4275043E-05 0.5958916E-05 0.5727370E+00 -5.3691
8 Ca++ 0.1651805E-04 0.1661110E-04 0.6657322E+00 14.0071
9 Mg++ 0.1729687E-04 0.1740935E-04 0.4232512E+00 14.0270
10 Fe++ 0.1266275E-08 0.2944165E-08 0.1644209E-03 9.8916
11 Na+ 0.1601282E-03 0.1601509E-03 0.3681794E+01 5.6035
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.4892370E-03 -.3087392E-04 -.4583631E-03 0.0000000E+00
2 H2O 0.5550755E+02 0.5550747E+02 0.8919030E-04 0.0000000E+00
3 Cl- 0.1379923E-03 0.1379923E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2592409E-04 0.2307251E-04 0.2851577E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2637743E-06 0.1130435E-06 -.3768177E-06 0.0000000E+00
7 H4SiO4 0.1461385E-03 0.5958828E-05 0.1401797E-03 0.0000000E+00
8 Ca++ 0.1661086E-04 0.1661086E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2276786E-03 0.1740909E-04 0.2102695E-03 0.0000000E+00
10 Fe++ 0.2157818E-04 0.2944122E-08 0.2157523E-04 0.0000000E+00
11 Na+ 0.1601485E-03 0.1601485E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.4743E-19 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0200000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1017E-04 -4.993 0.1624E-02 -2.789 7.662 0.3078E-03
lizardite 0.7009E-04 -4.154 0.1942E-01 -1.712 91.64 0.7462E-02
pyrite 0.1237E-05 -5.907 0.1485E-03 -3.828 0.7005 0.2962E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.021195 g Volume = 0.007799 cm3
Porosity: 99.2263% V(tot) - V(min): 0.10002E+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: 0.0200000 g log = -1.6990
Original solution: 999.9992902 g
Original solution / Rock added: 49999.96 (Water/Rock Ratio), log = 4.6990
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9913E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.8836E-05 1.0005 0.2767E-06 0.2765E-06
CH4,gas 0.1970E-08 1.0008 0.6170E-10 0.6166E-10
H2,gas 0.7386E-05 1.0000 0.2312E-06 0.2312E-06
H2S,gas 0.1069E-06 0.9998 0.3345E-08 0.3346E-08
S2,gas 0.2606E-27 1.0000 0.8156E-29 0.8156E-29
CO,gas 0.6354E-15 1.0000 0.1989E-16 0.1989E-16
SO3,gas 0.1316E-45 1.0000 0.4117E-47 0.4117E-47
O2,gas 0.8704E-02 1.0000 0.2724E-03 0.2724E-03
SO2,gas 0.4241E-23 1.0000 0.1327E-24 0.1327E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
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 -14.37 -7.56 -2.519 0.10311E+05 -6.558
3 CH4,gas 3.97 -7.24 -11.21 -2.802 0.15293E+05 -10.210
4 H2,gas 9.42 1.78 -7.64 -4.363 0.10418E+05 -6.636
5 H2S,gas -6.90 -16.38 -9.48 -4.738 0.12927E+05 -8.476
6 S2,gas -6.24 -36.32 -30.09 -4.629 0.41049E+05 -29.089
7 CO,gas 5.11 -12.59 -17.70 -5.447 0.24150E+05 -16.701
8 SO3,gas 24.88 -23.51 -48.39 -12.096 0.66011E+05 -47.385
9 O2,gas 66.26 -3.56 -69.82 -46.548 0.95258E+05 -68.823
10 SO2,gas 4.15 -21.73 -25.88 -6.901 0.35304E+05 -24.877
11 HCl,gas 7.30 -13.29 -20.59 -10.297 0.28096E+05 -20.594
19 ankerite -0.28 -4.84 -4.57 -0.761 0.62286E+04
22 aragonite 2.03 -0.36 -2.39 -0.798 0.32642E+04
23 brucite 16.44 14.03 -2.41 -0.482 0.32881E+04
24 calcite 1.87 -0.36 -2.23 -0.744 0.30470E+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
29 coesite -3.00 -5.37 -2.37 -0.789 0.32296E+04
31 cristobalite -3.11 -5.37 -2.26 -0.753 0.30808E+04
35 diopside 21.68 17.30 -4.38 -0.438 0.59809E+04
37 dolomite,ordered 3.05 -0.71 -3.76 -0.626 0.51230E+04
46 greenalite 22.57 18.94 -3.63 -0.303 0.49583E+04
55 magnesite 2.40 -0.34 -2.74 -0.915 0.37442E+04
56 magnetite 28.64 27.89 -0.75 -0.061 0.10200E+04
59 magnesioferrite 36.36 32.03 -4.33 -0.354 0.59132E+04
70 pyrrhotite -3.74 -6.49 -2.74 -0.915 0.37444E+04
71 pyrrhotiteFe0.875 -6.07 -7.95 -1.88 -0.691 0.25649E+04
72 quartz -3.75 -5.37 -1.62 -0.540 0.22105E+04
77 siderite -1.76 -4.48 -2.72 -0.907 0.37134E+04
81 talc 23.39 20.60 -2.79 -0.164 0.38056E+04
85 tridymite -3.25 -5.37 -2.11 -0.705 0.28844E+04
88 troilite-low -4.00 -6.49 -2.48 -0.828 0.33883E+04
92 wollastonite 13.43 8.64 -4.79 -0.959 0.65397E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.37 -1.85 -0.618 0.25297E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67139E+04
105 dolomite,disordered 4.07 -0.71 -4.77 -0.796 0.65143E+04
106 ferrous-oxide 13.53 9.89 -3.64 -0.911 0.49697E+04
110 silica-amorphous -2.46 -5.37 -2.91 -0.969 0.39663E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0200000 g
New total amount of reactant added: 0.0210000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0210000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2698347E-03 Osmotic coef. = 0.9913
True ionic strength = .2864398E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.39189E-09 -9.4068 0.37761E-09 -9.4230 0.96357E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96343E+00 -0.0162
4 SO4-- 0.22911E-04 -4.6400 0.20831E-04 -4.6813 0.90924E+00 -0.0413
5 HCO3- 0.11467E-04 -4.9405 0.11048E-04 -4.9567 0.96345E+00 -0.0162
6 HS- 0.11493E-06 -6.9396 0.11073E-06 -6.9557 0.96344E+00 -0.0162
7 H4SiO4 0.40529E-05 -5.3922 0.40529E-05 -5.3922 0.10000E+01 0.0000
8 Ca++ 0.16624E-04 -4.7793 0.15113E-04 -4.8206 0.90914E+00 -0.0414
9 Mg++ 0.17297E-04 -4.7620 0.15725E-04 -4.8034 0.90909E+00 -0.0414
10 Fe++ 0.12287E-08 -8.9105 0.11170E-08 -8.9519 0.90910E+00 -0.0414
11 Na+ 0.16013E-03 -3.7955 0.15428E-03 -3.8117 0.96343E+00 -0.0162
12 HSiO3- 0.16082E-05 -5.7937 0.15494E-05 -5.8098 0.96343E+00 -0.0162
13 Ca(HSiO3)+ 0.24818E-09 -9.6052 0.23911E-09 -9.6214 0.96345E+00 -0.0162
14 Mg(HSiO3)+ 0.45918E-09 -9.3380 0.44240E-09 -9.3542 0.96345E+00 -0.0162
15 NaHSiO3,aq 0.16155E-07 -7.7917 0.16155E-07 -7.7917 0.10000E+01 0.0000
16 CH4,aq 0.75510E-13 -13.1220 0.75505E-13 -13.1220 0.99994E+00 0.0000
21 CO,aq 0.19140E-19 -19.7181 0.19140E-19 -19.7181 0.10000E+01 0.0000
22 CO2,aq 0.91387E-08 -8.0391 0.91381E-08 -8.0391 0.99994E+00 0.0000
23 CO3-2 0.15250E-05 -5.8167 0.13865E-05 -5.8581 0.90921E+00 -0.0413
24 CaCO3,aq 0.44372E-07 -7.3529 0.44372E-07 -7.3529 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19259E-08 -8.7154 0.18555E-08 -8.7315 0.96345E+00 -0.0162
26 CaCl+ 0.10617E-08 -8.9740 0.10229E-08 -8.9902 0.96345E+00 -0.0162
27 CaCl2,aq 0.60308E-13 -13.2196 0.60308E-13 -13.2196 0.10000E+01 0.0000
28 CaOH+ 0.60856E-08 -8.2157 0.58632E-08 -8.2319 0.96345E+00 -0.0162
29 CaSO4,aq 0.40521E-07 -7.3923 0.40521E-07 -7.3923 0.10000E+01 0.0000
30 HCl,aq 0.98459E-14 -14.0067 0.98459E-14 -14.0067 0.10000E+01 0.0000
35 FeCl+ 0.10635E-12 -12.9733 0.10246E-12 -12.9894 0.96345E+00 -0.0162
38 FeO,aq 0.30927E-10 -10.5097 0.30927E-10 -10.5097 0.10000E+01 0.0000
39 FeOH+ 0.14940E-08 -8.8257 0.14394E-08 -8.8418 0.96345E+00 -0.0162
40 HFeO2- 0.13508E-09 -9.8694 0.13014E-09 -9.8856 0.96343E+00 -0.0162
41 FeO+ 0.14072E-14 -14.8516 0.13558E-14 -14.8678 0.96345E+00 -0.0162
43 FeO2- 0.10466E-11 -11.9802 0.10083E-11 -11.9964 0.96343E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.18154E-09 -9.7410 0.18153E-09 -9.7411 0.99994E+00 0.0000
46 MgCO3,aq 0.20707E-07 -7.6839 0.20707E-07 -7.6839 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19537E-08 -8.7091 0.18823E-08 -8.7253 0.96345E+00 -0.0162
48 MgCl+ 0.15866E-08 -8.7995 0.15286E-08 -8.8157 0.96345E+00 -0.0162
49 MgOH+ 0.89645E-07 -7.0475 0.86369E-07 -7.0636 0.96345E+00 -0.0162
50 NaCl,aq 0.34181E-08 -8.4662 0.34181E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.25622E-08 -8.5914 0.25622E-08 -8.5914 0.10000E+01 0.0000
53 OH- 0.28031E-04 -4.5524 0.27006E-04 -4.5685 0.96342E+00 -0.0162
56 H2S,aq 0.40458E-09 -9.3930 0.40456E-09 -9.3930 0.99994E+00 0.0000
57 S2-2 0.10733E-16 -16.9693 0.97589E-17 -17.0106 0.90921E+00 -0.0413
63 SO3-2 0.12724E-14 -14.8954 0.11571E-14 -14.9366 0.90941E+00 -0.0412
64 HSO3- 0.71901E-17 -17.1433 0.69272E-17 -17.1594 0.96343E+00 -0.0162
65 HSO4- 0.77203E-12 -12.1124 0.74382E-12 -12.1285 0.96347E+00 -0.0162
67 S2O3-2 0.57147E-16 -16.2430 0.51959E-16 -16.2843 0.90921E+00 -0.0413
Charge balance for all species = 0.2995E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3918873E-09 -.3133695E-04 -.3158540E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000
3 Cl- 0.1379892E-03 0.1379953E-03 0.4892290E+01 5.5466
4 SO4-- 0.2291052E-04 0.2295100E-04 0.2204685E+01 14.1646
5 HCO3- 0.1146712E-04 0.1307019E-04 0.7974974E+00 4.4662
6 HS- 0.1149319E-06 0.1153816E-06 0.3815857E-02 2.4672
7 H4SiO4 0.4052946E-05 0.5678005E-05 0.5457375E+00 -5.3922
8 Ca++ 0.1662388E-04 0.1671810E-04 0.6700202E+00 14.0253
9 Mg++ 0.1729718E-04 0.1741153E-04 0.4233043E+00 14.0425
10 Fe++ 0.1228736E-08 0.2891383E-08 0.1614732E-03 9.8940
11 Na+ 0.1601326E-03 0.1601547E-03 0.3681884E+01 5.6113
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5143509E-03 -.3133649E-04 -.4830144E-03 0.0000000E+00
2 H2O 0.5550755E+02 0.5550746E+02 0.9393588E-04 0.0000000E+00
3 Cl- 0.1379932E-03 0.1379932E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2594507E-04 0.2295066E-04 0.2994403E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2769630E-06 0.1153799E-06 -.3923429E-06 0.0000000E+00
7 H4SiO4 0.1534454E-03 0.5677921E-05 0.1477675E-03 0.0000000E+00
8 Ca++ 0.1671785E-04 0.1671785E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2390625E-03 0.1741127E-04 0.2216512E-03 0.0000000E+00
10 Fe++ 0.2265709E-04 0.2891341E-08 0.2265420E-04 0.0000000E+00
11 Na+ 0.1601524E-03 0.1601524E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.6099E-19 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0210000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1068E-04 -4.972 0.1705E-02 -2.768 7.634 0.3232E-03
lizardite 0.7388E-04 -4.131 0.2047E-01 -1.689 91.67 0.7865E-02
pyrite 0.1301E-05 -5.886 0.1561E-03 -3.807 0.6989 0.3114E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.022335 g Volume = 0.008220 cm3
Porosity: 99.1849% V(tot) - V(min): 0.10002E+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: 0.0210000 g log = -1.6778
Original solution: 999.9992902 g
Original solution / Rock added: 47619.01 (Water/Rock Ratio), log = 4.6778
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9915E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.8663E-05 1.0005 0.2712E-06 0.2711E-06
CH4,gas 0.2018E-08 1.0008 0.6318E-10 0.6313E-10
H2,gas 0.7469E-05 1.0000 0.2337E-06 0.2337E-06
H2S,gas 0.1072E-06 0.9998 0.3355E-08 0.3355E-08
S2,gas 0.2564E-27 1.0000 0.8024E-29 0.8024E-29
CO,gas 0.6298E-15 1.0000 0.1971E-16 0.1971E-16
SO3,gas 0.1263E-45 1.0000 0.3952E-47 0.3952E-47
O2,gas 0.8518E-02 1.0000 0.2665E-03 0.2665E-03
SO2,gas 0.4117E-23 1.0000 0.1288E-24 0.1288E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.38 -7.57 -2.522 0.10323E+05 -6.567
3 CH4,gas 3.97 -7.23 -11.20 -2.800 0.15279E+05 -10.199
4 H2,gas 9.42 1.79 -7.63 -4.361 0.10411E+05 -6.631
5 H2S,gas -6.90 -16.38 -9.47 -4.737 0.12926E+05 -8.474
6 S2,gas -6.24 -36.33 -30.10 -4.630 0.41059E+05 -29.096
7 CO,gas 5.11 -12.59 -17.71 -5.448 0.24155E+05 -16.705
8 SO3,gas 24.88 -23.53 -48.40 -12.101 0.66036E+05 -47.403
9 O2,gas 66.26 -3.57 -69.83 -46.555 0.95271E+05 -68.832
10 SO2,gas 4.15 -21.74 -25.89 -6.904 0.35321E+05 -24.890
11 HCl,gas 7.30 -13.30 -20.60 -10.301 0.28107E+05 -20.602
19 ankerite -0.28 -4.84 -4.56 -0.760 0.62242E+04
22 aragonite 2.03 -0.35 -2.38 -0.794 0.32512E+04
23 brucite 16.44 14.04 -2.39 -0.479 0.32670E+04
24 calcite 1.87 -0.35 -2.22 -0.741 0.30339E+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
29 coesite -3.00 -5.39 -2.39 -0.797 0.32613E+04
31 cristobalite -3.11 -5.39 -2.28 -0.760 0.31124E+04
35 diopside 21.68 17.28 -4.40 -0.440 0.59982E+04
37 dolomite,ordered 3.05 -0.69 -3.74 -0.623 0.51007E+04
46 greenalite 22.57 18.90 -3.67 -0.306 0.50118E+04
55 magnesite 2.40 -0.34 -2.74 -0.913 0.37350E+04
56 magnetite 28.64 27.89 -0.75 -0.061 0.10168E+04
59 magnesioferrite 36.36 32.04 -4.32 -0.353 0.58921E+04
70 pyrrhotite -3.74 -6.48 -2.74 -0.914 0.37395E+04
71 pyrrhotiteFe0.875 -6.07 -7.94 -1.88 -0.690 0.25612E+04
72 quartz -3.75 -5.39 -1.64 -0.548 0.22421E+04
77 siderite -1.76 -4.49 -2.73 -0.909 0.37220E+04
81 talc 23.39 20.56 -2.84 -0.167 0.38688E+04
85 tridymite -3.25 -5.39 -2.14 -0.712 0.29160E+04
88 troilite-low -4.00 -6.48 -2.48 -0.827 0.33834E+04
92 wollastonite 13.43 8.63 -4.80 -0.960 0.65465E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.39 -1.88 -0.626 0.25613E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67133E+04
105 dolomite,disordered 4.07 -0.69 -4.76 -0.793 0.64920E+04
106 ferrous-oxide 13.53 9.89 -3.64 -0.910 0.49665E+04
110 silica-amorphous -2.46 -5.39 -2.93 -0.977 0.39979E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0210000 g
New total amount of reactant added: 0.0220000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2998E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0220000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2698302E-03 Osmotic coef. = 0.9913
True ionic strength = .2866924E-03
Chg. balance for total moles = 0.2998E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.38488E-09 -9.4147 0.37086E-09 -9.4308 0.96356E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96343E+00 -0.0162
4 SO4-- 0.22789E-04 -4.6423 0.20720E-04 -4.6836 0.90921E+00 -0.0413
5 HCO3- 0.11442E-04 -4.9415 0.11023E-04 -4.9577 0.96344E+00 -0.0162
6 HS- 0.11735E-06 -6.9305 0.11306E-06 -6.9467 0.96343E+00 -0.0162
7 H4SiO4 0.38366E-05 -5.4161 0.38366E-05 -5.4161 0.10000E+01 0.0000
8 Ca++ 0.16730E-04 -4.7765 0.15209E-04 -4.8179 0.90911E+00 -0.0414
9 Mg++ 0.17306E-04 -4.7618 0.15732E-04 -4.8032 0.90906E+00 -0.0414
10 Fe++ 0.11918E-08 -8.9238 0.10834E-08 -8.9652 0.90907E+00 -0.0414
11 Na+ 0.16014E-03 -3.7955 0.15428E-03 -3.8117 0.96342E+00 -0.0162
12 HSiO3- 0.15501E-05 -5.8096 0.14934E-05 -5.8258 0.96343E+00 -0.0162
13 Ca(HSiO3)+ 0.24073E-09 -9.6185 0.23193E-09 -9.6347 0.96344E+00 -0.0162
14 Mg(HSiO3)+ 0.44280E-09 -9.3538 0.42661E-09 -9.3700 0.96344E+00 -0.0162
15 NaHSiO3,aq 0.15572E-07 -7.8077 0.15572E-07 -7.8077 0.10000E+01 0.0000
16 CH4,aq 0.77340E-13 -13.1116 0.77335E-13 -13.1116 0.99994E+00 0.0000
21 CO,aq 0.18964E-19 -19.7221 0.18964E-19 -19.7221 0.10000E+01 0.0000
22 CO2,aq 0.89552E-08 -8.0479 0.89546E-08 -8.0480 0.99994E+00 0.0000
23 CO3-2 0.15493E-05 -5.8099 0.14086E-05 -5.8512 0.90918E+00 -0.0413
24 CaCO3,aq 0.45365E-07 -7.3433 0.45365E-07 -7.3433 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19338E-08 -8.7136 0.18631E-08 -8.7298 0.96344E+00 -0.0162
26 CaCl+ 0.10685E-08 -8.9712 0.10294E-08 -8.9874 0.96344E+00 -0.0162
27 CaCl2,aq 0.60689E-13 -13.2169 0.60689E-13 -13.2169 0.10000E+01 0.0000
28 CaOH+ 0.62358E-08 -8.2051 0.60078E-08 -8.2213 0.96344E+00 -0.0162
29 CaSO4,aq 0.40559E-07 -7.3919 0.40559E-07 -7.3919 0.10000E+01 0.0000
30 HCl,aq 0.96698E-14 -14.0146 0.96698E-14 -14.0146 0.10000E+01 0.0000
35 FeCl+ 0.10315E-12 -12.9865 0.99375E-13 -13.0027 0.96344E+00 -0.0162
38 FeO,aq 0.31099E-10 -10.5073 0.31099E-10 -10.5073 0.10000E+01 0.0000
39 FeOH+ 0.14754E-08 -8.8311 0.14215E-08 -8.8473 0.96344E+00 -0.0162
40 HFeO2- 0.13830E-09 -9.8592 0.13324E-09 -9.8754 0.96343E+00 -0.0162
41 FeO+ 0.13820E-14 -14.8595 0.13315E-14 -14.8756 0.96344E+00 -0.0162
43 FeO2- 0.10656E-11 -11.9724 0.10267E-11 -11.9886 0.96343E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.18356E-09 -9.7362 0.18355E-09 -9.7363 0.99994E+00 0.0000
46 MgCO3,aq 0.21047E-07 -7.6768 0.21047E-07 -7.6768 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19503E-08 -8.7099 0.18790E-08 -8.7261 0.96344E+00 -0.0162
48 MgCl+ 0.15873E-08 -8.7993 0.15293E-08 -8.8155 0.96344E+00 -0.0162
49 MgOH+ 0.91322E-07 -7.0394 0.87984E-07 -7.0556 0.96344E+00 -0.0162
50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.26089E-08 -8.5835 0.26089E-08 -8.5835 0.10000E+01 0.0000
53 OH- 0.28542E-04 -4.5445 0.27498E-04 -4.5607 0.96342E+00 -0.0162
56 H2S,aq 0.40570E-09 -9.3918 0.40568E-09 -9.3918 0.99994E+00 0.0000
57 S2-2 0.11067E-16 -16.9560 0.10062E-16 -16.9973 0.90918E+00 -0.0413
63 SO3-2 0.12797E-14 -14.8929 0.11637E-14 -14.9341 0.90938E+00 -0.0413
64 HSO3- 0.71019E-17 -17.1486 0.68421E-17 -17.1648 0.96343E+00 -0.0162
65 HSO4- 0.75416E-12 -12.1225 0.72661E-12 -12.1387 0.96346E+00 -0.0162
67 S2O3-2 0.57000E-16 -16.2441 0.51824E-16 -16.2855 0.90918E+00 -0.0413
Charge balance for all species = 0.2992E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3848802E-09 -.3181678E-04 -.3206904E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000
3 Cl- 0.1379901E-03 0.1379962E-03 0.4892323E+01 5.5545
4 SO4-- 0.2278865E-04 0.2282916E-04 0.2192981E+01 14.1780
5 HCO3- 0.1144161E-04 0.1307019E-04 0.7974976E+00 4.4731
6 HS- 0.1173503E-06 0.1178016E-06 0.3895891E-02 2.4841
7 H4SiO4 0.3836552E-05 0.5402880E-05 0.5192940E+00 -5.4161
8 Ca++ 0.1672969E-04 0.1682509E-04 0.6743083E+00 14.0437
9 Mg++ 0.1730604E-04 0.1742239E-04 0.4235683E+00 14.0584
10 Fe++ 0.1191779E-08 0.2839260E-08 0.1585624E-03 9.8964
11 Na+ 0.1601370E-03 0.1601586E-03 0.3681973E+01 5.6191
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5394647E-03 -.3181631E-04 -.5076484E-03 0.0000000E+00
2 H2O 0.5550755E+02 0.5550745E+02 0.9867865E-04 0.0000000E+00
3 Cl- 0.1379941E-03 0.1379941E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2596605E-04 0.2282882E-04 0.3137224E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.2901517E-06 0.1177999E-06 -.4079515E-06 0.0000000E+00
7 H4SiO4 0.1607523E-03 0.5402799E-05 0.1553495E-03 0.0000000E+00
8 Ca++ 0.1682484E-04 0.1682484E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2504464E-03 0.1742213E-04 0.2330243E-03 0.0000000E+00
10 Fe++ 0.2373600E-04 0.2839218E-08 0.2373316E-04 0.0000000E+00
11 Na+ 0.1601563E-03 0.1601563E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.4743E-19 Mass of aqueous solution: 0.999997E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0220000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1118E-04 -4.951 0.1786E-02 -2.748 7.609 0.3385E-03
lizardite 0.7767E-04 -4.110 0.2152E-01 -1.667 91.69 0.8269E-02
pyrite 0.1365E-05 -5.865 0.1637E-03 -3.786 0.6975 0.3267E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.023474 g Volume = 0.008640 cm3
Porosity: 99.1435% V(tot) - V(min): 0.10002E+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: 0.0220000 g log = -1.6576
Original solution: 999.9992902 g
Original solution / Rock added: 45454.51 (Water/Rock Ratio), log = 4.6576
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9917E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.8491E-05 1.0005 0.2658E-06 0.2656E-06
CH4,gas 0.2067E-08 1.0008 0.6471E-10 0.6466E-10
H2,gas 0.7553E-05 1.0000 0.2363E-06 0.2363E-06
H2S,gas 0.1075E-06 0.9998 0.3364E-08 0.3365E-08
S2,gas 0.2523E-27 1.0000 0.7892E-29 0.7892E-29
CO,gas 0.6241E-15 1.0000 0.1953E-16 0.1953E-16
SO3,gas 0.1212E-45 1.0000 0.3792E-47 0.3792E-47
O2,gas 0.8333E-02 1.0000 0.2607E-03 0.2607E-03
SO2,gas 0.3994E-23 1.0000 0.1250E-24 0.1250E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
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 -14.39 -7.58 -2.525 0.10335E+05 -6.576
3 CH4,gas 3.97 -7.22 -11.19 -2.797 0.15265E+05 -10.189
4 H2,gas 9.42 1.79 -7.63 -4.358 0.10405E+05 -6.627
5 H2S,gas -6.90 -16.38 -9.47 -4.737 0.12924E+05 -8.473
6 S2,gas -6.24 -36.34 -30.10 -4.631 0.41069E+05 -29.103
7 CO,gas 5.11 -12.60 -17.71 -5.449 0.24161E+05 -16.709
8 SO3,gas 24.88 -23.55 -48.42 -12.105 0.66060E+05 -47.421
9 O2,gas 66.26 -3.58 -69.84 -46.561 0.95284E+05 -68.842
10 SO2,gas 4.15 -21.75 -25.90 -6.908 0.35339E+05 -24.903
11 HCl,gas 7.30 -13.31 -20.61 -10.305 0.28118E+05 -20.610
19 ankerite -0.28 -4.84 -4.56 -0.760 0.62198E+04
22 aragonite 2.03 -0.34 -2.37 -0.791 0.32381E+04
23 brucite 16.44 14.06 -2.38 -0.476 0.32453E+04
24 calcite 1.87 -0.34 -2.21 -0.738 0.30208E+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
29 coesite -3.00 -5.42 -2.41 -0.805 0.32938E+04
31 cristobalite -3.11 -5.42 -2.31 -0.768 0.31450E+04
35 diopside 21.68 17.27 -4.41 -0.441 0.60164E+04
37 dolomite,ordered 3.05 -0.67 -3.72 -0.620 0.50779E+04
46 greenalite 22.57 18.86 -3.71 -0.310 0.50670E+04
55 magnesite 2.40 -0.33 -2.73 -0.910 0.37253E+04
56 magnetite 28.64 27.90 -0.74 -0.061 0.10135E+04
59 magnesioferrite 36.36 32.06 -4.30 -0.351 0.58704E+04
70 pyrrhotite -3.74 -6.48 -2.74 -0.912 0.37346E+04
71 pyrrhotiteFe0.875 -6.07 -7.94 -1.87 -0.689 0.25576E+04
72 quartz -3.75 -5.42 -1.67 -0.556 0.22746E+04
77 siderite -1.76 -4.49 -2.73 -0.912 0.37307E+04
81 talc 23.39 20.51 -2.88 -0.170 0.39338E+04
85 tridymite -3.25 -5.42 -2.16 -0.720 0.29485E+04
88 troilite-low -4.00 -6.48 -2.48 -0.825 0.33785E+04
92 wollastonite 13.43 8.63 -4.80 -0.961 0.65539E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.42 -1.90 -0.634 0.25938E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67127E+04
105 dolomite,disordered 4.07 -0.67 -4.74 -0.790 0.64692E+04
106 ferrous-oxide 13.53 9.90 -3.64 -0.909 0.49632E+04
110 silica-amorphous -2.46 -5.42 -2.95 -0.985 0.40304E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0220000 g
New total amount of reactant added: 0.0230000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0230000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2698440E-03 Osmotic coef. = 0.9914
True ionic strength = .2869726E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.37790E-09 -9.4226 0.36413E-09 -9.4387 0.96355E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96342E+00 -0.0162
4 SO4-- 0.22667E-04 -4.6446 0.20608E-04 -4.6860 0.90918E+00 -0.0414
5 HCO3- 0.11415E-04 -4.9425 0.10998E-04 -4.9587 0.96343E+00 -0.0162
6 HS- 0.11986E-06 -6.9213 0.11547E-06 -6.9375 0.96342E+00 -0.0162
7 H4SiO4 0.36260E-05 -5.4406 0.36260E-05 -5.4406 0.10000E+01 0.0000
8 Ca++ 0.16835E-04 -4.7738 0.15305E-04 -4.8152 0.90908E+00 -0.0414
9 Mg++ 0.17324E-04 -4.7614 0.15748E-04 -4.8028 0.90903E+00 -0.0414
10 Fe++ 0.11554E-08 -8.9373 0.10503E-08 -8.9787 0.90904E+00 -0.0414
11 Na+ 0.16014E-03 -3.7955 0.15428E-03 -3.8117 0.96341E+00 -0.0162
12 HSiO3- 0.14921E-05 -5.8262 0.14375E-05 -5.8424 0.96342E+00 -0.0162
13 Ca(HSiO3)+ 0.23318E-09 -9.6323 0.22465E-09 -9.6485 0.96344E+00 -0.0162
14 Mg(HSiO3)+ 0.42667E-09 -9.3699 0.41106E-09 -9.3861 0.96344E+00 -0.0162
15 NaHSiO3,aq 0.14990E-07 -7.8242 0.14990E-07 -7.8242 0.10000E+01 0.0000
16 CH4,aq 0.79235E-13 -13.1011 0.79230E-13 -13.1011 0.99994E+00 0.0000
21 CO,aq 0.18787E-19 -19.7262 0.18787E-19 -19.7262 0.10000E+01 0.0000
22 CO2,aq 0.87724E-08 -8.0569 0.87718E-08 -8.0569 0.99994E+00 0.0000
23 CO3-2 0.15744E-05 -5.8029 0.14314E-05 -5.8443 0.90915E+00 -0.0414
24 CaCO3,aq 0.46387E-07 -7.3336 0.46387E-07 -7.3336 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19415E-08 -8.7119 0.18705E-08 -8.7280 0.96344E+00 -0.0162
26 CaCl+ 0.10752E-08 -8.9685 0.10359E-08 -8.9847 0.96344E+00 -0.0162
27 CaCl2,aq 0.61070E-13 -13.2142 0.61070E-13 -13.2142 0.10000E+01 0.0000
28 CaOH+ 0.63910E-08 -8.1944 0.61573E-08 -8.2106 0.96344E+00 -0.0162
29 CaSO4,aq 0.40594E-07 -7.3915 0.40594E-07 -7.3915 0.10000E+01 0.0000
30 HCl,aq 0.94943E-14 -14.0225 0.94943E-14 -14.0225 0.10000E+01 0.0000
35 FeCl+ 0.99996E-13 -13.0000 0.96339E-13 -13.0162 0.96344E+00 -0.0162
38 FeO,aq 0.31274E-10 -10.5048 0.31274E-10 -10.5048 0.10000E+01 0.0000
39 FeOH+ 0.14568E-08 -8.8366 0.14035E-08 -8.8528 0.96344E+00 -0.0162
40 HFeO2- 0.14165E-09 -9.8488 0.13647E-09 -9.8650 0.96342E+00 -0.0162
41 FeO+ 0.13570E-14 -14.8674 0.13074E-14 -14.8836 0.96344E+00 -0.0162
43 FeO2- 0.10853E-11 -11.9644 0.10456E-11 -11.9806 0.96342E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.18563E-09 -9.7314 0.18562E-09 -9.7314 0.99994E+00 0.0000
46 MgCO3,aq 0.21408E-07 -7.6694 0.21408E-07 -7.6694 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19477E-08 -8.7105 0.18765E-08 -8.7267 0.96344E+00 -0.0162
48 MgCl+ 0.15889E-08 -8.7989 0.15308E-08 -8.8151 0.96344E+00 -0.0162
49 MgOH+ 0.93103E-07 -7.0310 0.89699E-07 -7.0472 0.96344E+00 -0.0162
50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.26572E-08 -8.5756 0.26572E-08 -8.5756 0.10000E+01 0.0000
53 OH- 0.29070E-04 -4.5366 0.28006E-04 -4.5527 0.96341E+00 -0.0162
56 H2S,aq 0.40684E-09 -9.3906 0.40682E-09 -9.3906 0.99994E+00 0.0000
57 S2-2 0.11416E-16 -16.9425 0.10379E-16 -16.9838 0.90915E+00 -0.0414
63 SO3-2 0.12872E-14 -14.8903 0.11705E-14 -14.9316 0.90934E+00 -0.0413
64 HSO3- 0.70137E-17 -17.1541 0.67571E-17 -17.1702 0.96342E+00 -0.0162
65 HSO4- 0.73650E-12 -12.1328 0.70958E-12 -12.1490 0.96345E+00 -0.0162
67 S2O3-2 0.56855E-16 -16.2452 0.51689E-16 -16.2866 0.90915E+00 -0.0414
Charge balance for all species = 0.2990E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3778986E-09 -.3231467E-04 -.3257087E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000
3 Cl- 0.1379910E-03 0.1379971E-03 0.4892356E+01 5.5624
4 SO4-- 0.2266678E-04 0.2270733E-04 0.2181278E+01 14.1915
5 HCO3- 0.1141535E-04 0.1307020E-04 0.7974977E+00 4.4801
6 HS- 0.1198558E-06 0.1203088E-06 0.3978808E-02 2.5012
7 H4SiO4 0.3626040E-05 0.5133803E-05 0.4934319E+00 -5.4406
8 Ca++ 0.1683546E-04 0.1693208E-04 0.6785963E+00 14.0623
9 Mg++ 0.1732385E-04 0.1744233E-04 0.4240530E+00 14.0747
10 Fe++ 0.1155413E-08 0.2787813E-08 0.1556892E-03 9.8988
11 Na+ 0.1601415E-03 0.1601625E-03 0.3682063E+01 5.6271
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5645786E-03 -.3231418E-04 -.5322644E-03 0.0000000E+00
2 H2O 0.5550755E+02 0.5550744E+02 0.1034185E-03 0.0000000E+00
3 Cl- 0.1379950E-03 0.1379950E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2598703E-04 0.2270699E-04 0.3280039E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3033404E-06 0.1203070E-06 -.4236474E-06 0.0000000E+00
7 H4SiO4 0.1680593E-03 0.5133726E-05 0.1629255E-03 0.0000000E+00
8 Ca++ 0.1693183E-04 0.1693183E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2618304E-03 0.1744206E-04 0.2443883E-03 0.0000000E+00
10 Fe++ 0.2481491E-04 0.2787771E-08 0.2481212E-04 0.0000000E+00
11 Na+ 0.1601601E-03 0.1601601E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999996E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0230000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1169E-04 -4.932 0.1867E-02 -2.729 7.586 0.3539E-03
lizardite 0.8146E-04 -4.089 0.2257E-01 -1.646 91.72 0.8672E-02
pyrite 0.1428E-05 -5.845 0.1714E-03 -3.766 0.6962 0.3419E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.024613 g Volume = 0.009060 cm3
Porosity: 99.1022% V(tot) - V(min): 0.10001E+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: 0.0230000 g log = -1.6383
Original solution: 999.9992902 g
Original solution / Rock added: 43478.23 (Water/Rock Ratio), log = 4.6383
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9918E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.8319E-05 1.0005 0.2603E-06 0.2602E-06
CH4,gas 0.2118E-08 1.0008 0.6630E-10 0.6625E-10
H2,gas 0.7640E-05 1.0000 0.2390E-06 0.2390E-06
H2S,gas 0.1079E-06 0.9998 0.3373E-08 0.3374E-08
S2,gas 0.2481E-27 1.0000 0.7760E-29 0.7760E-29
CO,gas 0.6184E-15 1.0000 0.1934E-16 0.1934E-16
SO3,gas 0.1162E-45 1.0000 0.3636E-47 0.3636E-47
O2,gas 0.8150E-02 1.0000 0.2549E-03 0.2549E-03
SO2,gas 0.3874E-23 1.0000 0.1212E-24 0.1212E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
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 -14.40 -7.58 -2.528 0.10347E+05 -6.584
3 CH4,gas 3.97 -7.21 -11.18 -2.795 0.15251E+05 -10.178
4 H2,gas 9.42 1.80 -7.62 -4.355 0.10398E+05 -6.622
5 H2S,gas -6.90 -16.38 -9.47 -4.736 0.12922E+05 -8.472
6 S2,gas -6.24 -36.35 -30.11 -4.632 0.41079E+05 -29.110
7 CO,gas 5.11 -12.60 -17.71 -5.450 0.24166E+05 -16.713
8 SO3,gas 24.88 -23.56 -48.44 -12.110 0.66085E+05 -47.439
9 O2,gas 66.26 -3.59 -69.85 -46.568 0.95297E+05 -68.852
10 SO2,gas 4.15 -21.77 -25.92 -6.911 0.35358E+05 -24.917
11 HCl,gas 7.30 -13.32 -20.62 -10.309 0.28128E+05 -20.618
19 ankerite -0.28 -4.83 -4.56 -0.759 0.62155E+04
22 aragonite 2.03 -0.34 -2.36 -0.788 0.32249E+04
23 brucite 16.44 14.07 -2.36 -0.472 0.32230E+04
24 calcite 1.87 -0.34 -2.20 -0.735 0.30076E+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
29 coesite -3.00 -5.44 -2.44 -0.813 0.33272E+04
31 cristobalite -3.11 -5.44 -2.33 -0.777 0.31784E+04
35 diopside 21.68 17.26 -4.42 -0.442 0.60356E+04
37 dolomite,ordered 3.05 -0.66 -3.70 -0.617 0.50547E+04
46 greenalite 22.57 18.82 -3.76 -0.313 0.51240E+04
55 magnesite 2.40 -0.32 -2.72 -0.908 0.37153E+04
56 magnetite 28.64 27.90 -0.74 -0.060 0.10102E+04
59 magnesioferrite 36.36 32.08 -4.29 -0.350 0.58482E+04
70 pyrrhotite -3.74 -6.48 -2.73 -0.911 0.37296E+04
71 pyrrhotiteFe0.875 -6.07 -7.94 -1.87 -0.688 0.25538E+04
72 quartz -3.75 -5.44 -1.69 -0.564 0.23080E+04
77 siderite -1.76 -4.50 -2.74 -0.914 0.37396E+04
81 talc 23.39 20.46 -2.93 -0.172 0.40007E+04
85 tridymite -3.25 -5.44 -2.19 -0.729 0.29819E+04
88 troilite-low -4.00 -6.48 -2.47 -0.824 0.33735E+04
92 wollastonite 13.43 8.62 -4.81 -0.962 0.65619E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.44 -1.93 -0.642 0.26273E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67122E+04
105 dolomite,disordered 4.07 -0.66 -4.72 -0.787 0.64459E+04
106 ferrous-oxide 13.53 9.90 -3.64 -0.909 0.49599E+04
110 silica-amorphous -2.46 -5.44 -2.98 -0.993 0.40638E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0230000 g
New total amount of reactant added: 0.0240000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0240000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2698768E-03 Osmotic coef. = 0.9914
True ionic strength = .2872815E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.37094E-09 -9.4307 0.35742E-09 -9.4468 0.96355E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96341E+00 -0.0162
4 SO4-- 0.22545E-04 -4.6470 0.20497E-04 -4.6883 0.90914E+00 -0.0414
5 HCO3- 0.11388E-04 -4.9435 0.10972E-04 -4.9597 0.96342E+00 -0.0162
6 HS- 0.12245E-06 -6.9120 0.11797E-06 -6.9282 0.96341E+00 -0.0162
7 H4SiO4 0.34216E-05 -5.4658 0.34216E-05 -5.4658 0.10000E+01 0.0000
8 Ca++ 0.16941E-04 -4.7711 0.15400E-04 -4.8125 0.90904E+00 -0.0414
9 Mg++ 0.17351E-04 -4.7607 0.15772E-04 -4.8021 0.90899E+00 -0.0414
10 Fe++ 0.11196E-08 -8.9509 0.10178E-08 -8.9924 0.90900E+00 -0.0414
11 Na+ 0.16015E-03 -3.7955 0.15428E-03 -3.8117 0.96340E+00 -0.0162
12 HSiO3- 0.14344E-05 -5.8433 0.13819E-05 -5.8595 0.96341E+00 -0.0162
13 Ca(HSiO3)+ 0.22556E-09 -9.6467 0.21731E-09 -9.6629 0.96343E+00 -0.0162
14 Mg(HSiO3)+ 0.41079E-09 -9.3864 0.39577E-09 -9.4026 0.96343E+00 -0.0162
15 NaHSiO3,aq 0.14410E-07 -7.8413 0.14410E-07 -7.8413 0.10000E+01 0.0000
16 CH4,aq 0.81198E-13 -13.0905 0.81193E-13 -13.0905 0.99994E+00 0.0000
21 CO,aq 0.18607E-19 -19.7303 0.18607E-19 -19.7303 0.10000E+01 0.0000
22 CO2,aq 0.85904E-08 -8.0660 0.85899E-08 -8.0660 0.99994E+00 0.0000
23 CO3-2 0.16002E-05 -5.7958 0.14547E-05 -5.8372 0.90911E+00 -0.0414
24 CaCO3,aq 0.47439E-07 -7.3239 0.47439E-07 -7.3239 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19490E-08 -8.7102 0.18777E-08 -8.7264 0.96343E+00 -0.0162
26 CaCl+ 0.10819E-08 -8.9658 0.10423E-08 -8.9820 0.96343E+00 -0.0162
27 CaCl2,aq 0.61451E-13 -13.2115 0.61451E-13 -13.2115 0.10000E+01 0.0000
28 CaOH+ 0.65516E-08 -8.1837 0.63120E-08 -8.1998 0.96343E+00 -0.0162
29 CaSO4,aq 0.40626E-07 -7.3912 0.40626E-07 -7.3912 0.10000E+01 0.0000
30 HCl,aq 0.93195E-14 -14.0306 0.93195E-14 -14.0306 0.10000E+01 0.0000
35 FeCl+ 0.96897E-13 -13.0137 0.93353E-13 -13.0299 0.96343E+00 -0.0162
38 FeO,aq 0.31452E-10 -10.5024 0.31452E-10 -10.5024 0.10000E+01 0.0000
39 FeOH+ 0.14381E-08 -8.8422 0.13855E-08 -8.8584 0.96343E+00 -0.0162
40 HFeO2- 0.14513E-09 -9.8382 0.13982E-09 -9.8544 0.96341E+00 -0.0162
41 FeO+ 0.13320E-14 -14.8755 0.12833E-14 -14.8917 0.96343E+00 -0.0162
43 FeO2- 0.11057E-11 -11.9564 0.10653E-11 -11.9725 0.96341E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.18775E-09 -9.7264 0.18774E-09 -9.7265 0.99994E+00 0.0000
46 MgCO3,aq 0.21791E-07 -7.6617 0.21791E-07 -7.6617 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19461E-08 -8.7108 0.18749E-08 -8.7270 0.96343E+00 -0.0162
48 MgCl+ 0.15913E-08 -8.7982 0.15331E-08 -8.8144 0.96343E+00 -0.0162
49 MgOH+ 0.94995E-07 -7.0223 0.91521E-07 -7.0385 0.96343E+00 -0.0162
50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.27071E-08 -8.5675 0.27071E-08 -8.5675 0.10000E+01 0.0000
53 OH- 0.29616E-04 -4.5285 0.28532E-04 -4.5447 0.96340E+00 -0.0162
56 H2S,aq 0.40800E-09 -9.3893 0.40797E-09 -9.3894 0.99994E+00 0.0000
57 S2-2 0.11782E-16 -16.9288 0.10711E-16 -16.9702 0.90911E+00 -0.0414
63 SO3-2 0.12949E-14 -14.8878 0.11775E-14 -14.9290 0.90931E+00 -0.0413
64 HSO3- 0.69255E-17 -17.1595 0.66721E-17 -17.1757 0.96341E+00 -0.0162
65 HSO4- 0.71903E-12 -12.1433 0.69274E-12 -12.1594 0.96344E+00 -0.0162
67 S2O3-2 0.56710E-16 -16.2463 0.51556E-16 -16.2877 0.90911E+00 -0.0414
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3709449E-09 -.3283140E-04 -.3309170E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000
3 Cl- 0.1379919E-03 0.1379980E-03 0.4892389E+01 5.5705
4 SO4-- 0.2254492E-04 0.2258550E-04 0.2169575E+01 14.2053
5 HCO3- 0.1138831E-04 0.1307020E-04 0.7974978E+00 4.4871
6 HS- 0.1224523E-06 0.1229070E-06 0.4064735E-02 2.5186
7 H4SiO4 0.3421591E-05 0.4871044E-05 0.4681770E+00 -5.4658
8 Ca++ 0.1694121E-04 0.1703908E-04 0.6828844E+00 14.0812
9 Mg++ 0.1735100E-04 0.1747174E-04 0.4247680E+00 14.0915
10 Fe++ 0.1119647E-08 0.2737061E-08 0.1528549E-03 9.9013
11 Na+ 0.1601459E-03 0.1601664E-03 0.3682153E+01 5.6351
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.5896924E-03 -.3283090E-04 -.5568615E-03 0.0000000E+00
2 H2O 0.5550755E+02 0.5550744E+02 0.1081553E-03 0.0000000E+00
3 Cl- 0.1379959E-03 0.1379959E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2600801E-04 0.2258516E-04 0.3422848E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3165291E-06 0.1229052E-06 -.4394343E-06 0.0000000E+00
7 H4SiO4 0.1753662E-03 0.4870970E-05 0.1704952E-03 0.0000000E+00
8 Ca++ 0.1703882E-04 0.1703882E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2732143E-03 0.1747147E-04 0.2557428E-03 0.0000000E+00
10 Fe++ 0.2589381E-04 0.2737019E-08 0.2589108E-04 0.0000000E+00
11 Na+ 0.1601640E-03 0.1601640E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999996E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0240000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1220E-04 -4.914 0.1948E-02 -2.710 7.566 0.3693E-03
lizardite 0.8525E-04 -4.069 0.2362E-01 -1.627 91.74 0.9075E-02
pyrite 0.1492E-05 -5.826 0.1790E-03 -3.747 0.6950 0.3571E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.025750 g Volume = 0.009480 cm3
Porosity: 99.0610% V(tot) - V(min): 0.10001E+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: 0.0240000 g log = -1.6198
Original solution: 999.9992902 g
Original solution / Rock added: 41666.64 (Water/Rock Ratio), log = 4.6198
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9920E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.8148E-05 1.0005 0.2549E-06 0.2548E-06
CH4,gas 0.2171E-08 1.0008 0.6794E-10 0.6789E-10
H2,gas 0.7729E-05 1.0000 0.2417E-06 0.2417E-06
H2S,gas 0.1082E-06 0.9998 0.3383E-08 0.3384E-08
S2,gas 0.2439E-27 1.0000 0.7629E-29 0.7629E-29
CO,gas 0.6126E-15 1.0000 0.1916E-16 0.1916E-16
SO3,gas 0.1114E-45 1.0000 0.3484E-47 0.3484E-47
O2,gas 0.7968E-02 1.0000 0.2492E-03 0.2492E-03
SO2,gas 0.3755E-23 1.0000 0.1174E-24 0.1174E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
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 -14.41 -7.59 -2.531 0.10360E+05 -6.594
3 CH4,gas 3.97 -7.20 -11.17 -2.792 0.15236E+05 -10.168
4 H2,gas 9.42 1.80 -7.62 -4.352 0.10391E+05 -6.617
5 H2S,gas -6.90 -16.38 -9.47 -4.735 0.12921E+05 -8.471
6 S2,gas -6.24 -36.35 -30.12 -4.633 0.41089E+05 -29.118
7 CO,gas 5.11 -12.60 -17.72 -5.452 0.24172E+05 -16.718
8 SO3,gas 24.88 -23.58 -48.46 -12.114 0.66110E+05 -47.458
9 O2,gas 66.26 -3.60 -69.86 -46.574 0.95311E+05 -68.861
10 SO2,gas 4.15 -21.78 -25.93 -6.915 0.35376E+05 -24.930
11 HCl,gas 7.30 -13.32 -20.63 -10.313 0.28140E+05 -20.626
19 ankerite -0.28 -4.83 -4.55 -0.759 0.62113E+04
22 aragonite 2.03 -0.33 -2.35 -0.785 0.32116E+04
23 brucite 16.44 14.09 -2.35 -0.469 0.32001E+04
24 calcite 1.87 -0.33 -2.19 -0.732 0.29944E+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
29 coesite -3.00 -5.47 -2.46 -0.821 0.33616E+04
31 cristobalite -3.11 -5.47 -2.35 -0.785 0.32128E+04
35 diopside 21.68 17.24 -4.44 -0.444 0.60557E+04
37 dolomite,ordered 3.05 -0.64 -3.69 -0.615 0.50309E+04
46 greenalite 22.57 18.77 -3.80 -0.317 0.51826E+04
55 magnesite 2.40 -0.32 -2.72 -0.905 0.37048E+04
56 magnetite 28.64 27.90 -0.74 -0.060 0.10069E+04
59 magnesioferrite 36.36 32.09 -4.27 -0.349 0.58252E+04
70 pyrrhotite -3.74 -6.47 -2.73 -0.910 0.37246E+04
71 pyrrhotiteFe0.875 -6.07 -7.93 -1.87 -0.687 0.25500E+04
72 quartz -3.75 -5.47 -1.72 -0.572 0.23424E+04
77 siderite -1.76 -4.51 -2.75 -0.916 0.37487E+04
81 talc 23.39 20.41 -2.98 -0.175 0.40695E+04
85 tridymite -3.25 -5.47 -2.21 -0.737 0.30163E+04
88 troilite-low -4.00 -6.47 -2.47 -0.823 0.33685E+04
92 wollastonite 13.43 8.62 -4.82 -0.963 0.65706E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.47 -1.95 -0.650 0.26617E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67117E+04
105 dolomite,disordered 4.07 -0.64 -4.71 -0.785 0.64222E+04
106 ferrous-oxide 13.53 9.90 -3.63 -0.908 0.49565E+04
110 silica-amorphous -2.46 -5.47 -3.00 -1.001 0.40982E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0240000 g
New total amount of reactant added: 0.0250000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0250000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2699294E-03 Osmotic coef. = 0.9914
True ionic strength = .2876205E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.36402E-09 -9.4389 0.35075E-09 -9.4550 0.96353E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96340E+00 -0.0162
4 SO4-- 0.22423E-04 -4.6493 0.20385E-04 -4.6907 0.90910E+00 -0.0414
5 HCO3- 0.11360E-04 -4.9446 0.10945E-04 -4.9608 0.96341E+00 -0.0162
6 HS- 0.12514E-06 -6.9026 0.12056E-06 -6.9188 0.96340E+00 -0.0162
7 H4SiO4 0.32234E-05 -5.4917 0.32234E-05 -5.4917 0.10000E+01 0.0000
8 Ca++ 0.17047E-04 -4.7684 0.15496E-04 -4.8098 0.90900E+00 -0.0414
9 Mg++ 0.17388E-04 -4.7598 0.15805E-04 -4.8012 0.90895E+00 -0.0415
10 Fe++ 0.10845E-08 -8.9648 0.98576E-09 -9.0062 0.90896E+00 -0.0415
11 Na+ 0.16015E-03 -3.7955 0.15429E-03 -3.8117 0.96339E+00 -0.0162
12 HSiO3- 0.13770E-05 -5.8611 0.13266E-05 -5.8772 0.96340E+00 -0.0162
13 Ca(HSiO3)+ 0.21788E-09 -9.6618 0.20991E-09 -9.6780 0.96342E+00 -0.0162
14 Mg(HSiO3)+ 0.39518E-09 -9.4032 0.38073E-09 -9.4194 0.96342E+00 -0.0162
15 NaHSiO3,aq 0.13834E-07 -7.8591 0.13834E-07 -7.8591 0.10000E+01 0.0000
16 CH4,aq 0.83232E-13 -13.0797 0.83227E-13 -13.0797 0.99994E+00 0.0000
21 CO,aq 0.18426E-19 -19.7346 0.18426E-19 -19.7346 0.10000E+01 0.0000
22 CO2,aq 0.84093E-08 -8.0752 0.84087E-08 -8.0753 0.99994E+00 0.0000
23 CO3-2 0.16267E-05 -5.7887 0.14788E-05 -5.8301 0.90907E+00 -0.0414
24 CaCO3,aq 0.48521E-07 -7.3141 0.48521E-07 -7.3141 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19562E-08 -8.7086 0.18847E-08 -8.7248 0.96342E+00 -0.0162
26 CaCl+ 0.10886E-08 -8.9631 0.10488E-08 -8.9793 0.96342E+00 -0.0162
27 CaCl2,aq 0.61831E-13 -13.2088 0.61831E-13 -13.2088 0.10000E+01 0.0000
28 CaOH+ 0.67177E-08 -8.1728 0.64719E-08 -8.1890 0.96342E+00 -0.0162
29 CaSO4,aq 0.40655E-07 -7.3909 0.40655E-07 -7.3909 0.10000E+01 0.0000
30 HCl,aq 0.91454E-14 -14.0388 0.91454E-14 -14.0388 0.10000E+01 0.0000
35 FeCl+ 0.93851E-13 -13.0276 0.90417E-13 -13.0437 0.96342E+00 -0.0162
38 FeO,aq 0.31633E-10 -10.4999 0.31633E-10 -10.4999 0.10000E+01 0.0000
39 FeOH+ 0.14194E-08 -8.8479 0.13675E-08 -8.8641 0.96342E+00 -0.0162
40 HFeO2- 0.14875E-09 -9.8275 0.14330E-09 -9.8437 0.96340E+00 -0.0162
41 FeO+ 0.13071E-14 -14.8837 0.12593E-14 -14.8999 0.96342E+00 -0.0162
43 FeO2- 0.11268E-11 -11.9482 0.10855E-11 -11.9644 0.96340E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.18992E-09 -9.7214 0.18991E-09 -9.7215 0.99994E+00 0.0000
46 MgCO3,aq 0.22197E-07 -7.6537 0.22197E-07 -7.6537 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19454E-08 -8.7110 0.18742E-08 -8.7272 0.96342E+00 -0.0162
48 MgCl+ 0.15947E-08 -8.7973 0.15363E-08 -8.8135 0.96342E+00 -0.0162
49 MgOH+ 0.97006E-07 -7.0132 0.93457E-07 -7.0294 0.96342E+00 -0.0162
50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.27587E-08 -8.5593 0.27587E-08 -8.5593 0.10000E+01 0.0000
53 OH- 0.30180E-04 -4.5203 0.29075E-04 -4.5365 0.96339E+00 -0.0162
56 H2S,aq 0.40918E-09 -9.3881 0.40915E-09 -9.3881 0.99994E+00 0.0000
57 S2-2 0.12165E-16 -16.9149 0.11059E-16 -16.9563 0.90907E+00 -0.0414
63 SO3-2 0.13028E-14 -14.8851 0.11846E-14 -14.9264 0.90927E+00 -0.0413
64 HSO3- 0.68375E-17 -17.1651 0.65872E-17 -17.1813 0.96340E+00 -0.0162
65 HSO4- 0.70176E-12 -12.1538 0.67610E-12 -12.1700 0.96343E+00 -0.0162
67 S2O3-2 0.56566E-16 -16.2474 0.51423E-16 -16.2888 0.90907E+00 -0.0414
Charge balance for all species = 0.2992E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3640215E-09 -.3336780E-04 -.3363236E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000
3 Cl- 0.1379929E-03 0.1379990E-03 0.4892422E+01 5.5787
4 SO4-- 0.2242307E-04 0.2246368E-04 0.2157873E+01 14.2193
5 HCO3- 0.1136048E-04 0.1307020E-04 0.7974979E+00 4.4942
6 HS- 0.1251437E-06 0.1256001E-06 0.4153800E-02 2.5362
7 H4SiO4 0.3223383E-05 0.4614874E-05 0.4435555E+00 -5.4917
8 Ca++ 0.1704692E-04 0.1714607E-04 0.6871725E+00 14.1002
9 Mg++ 0.1738790E-04 0.1751103E-04 0.4257234E+00 14.1088
10 Fe++ 0.1084490E-08 0.2687026E-08 0.1500606E-03 9.9038
11 Na+ 0.1601503E-03 0.1601703E-03 0.3682242E+01 5.6433
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6148063E-03 -.3336729E-04 -.5814390E-03 0.0000000E+00
2 H2O 0.5550754E+02 0.5550743E+02 0.1128889E-03 0.0000000E+00
3 Cl- 0.1379969E-03 0.1379969E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2602899E-04 0.2246334E-04 0.3565650E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3297178E-06 0.1255982E-06 -.4553160E-06 0.0000000E+00
7 H4SiO4 0.1826731E-03 0.4614804E-05 0.1780583E-03 0.0000000E+00
8 Ca++ 0.1714581E-04 0.1714581E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2845982E-03 0.1751077E-04 0.2670874E-03 0.0000000E+00
10 Fe++ 0.2697272E-04 0.2686985E-08 0.2697004E-04 0.0000000E+00
11 Na+ 0.1601679E-03 0.1601679E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.6099E-19 Mass of aqueous solution: 0.999996E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0250000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1271E-04 -4.896 0.2029E-02 -2.693 7.548 0.3846E-03
lizardite 0.8903E-04 -4.050 0.2467E-01 -1.608 91.76 0.9478E-02
pyrite 0.1555E-05 -5.808 0.1866E-03 -3.729 0.6940 0.3723E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.026887 g Volume = 0.009900 cm3
Porosity: 99.0198% V(tot) - V(min): 0.10001E+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: 0.0250000 g log = -1.6021
Original solution: 999.9992902 g
Original solution / Rock added: 39999.97 (Water/Rock Ratio), log = 4.6021
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9922E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.7977E-05 1.0005 0.2496E-06 0.2494E-06
CH4,gas 0.2226E-08 1.0008 0.6964E-10 0.6959E-10
H2,gas 0.7819E-05 1.0000 0.2445E-06 0.2445E-06
H2S,gas 0.1085E-06 0.9998 0.3393E-08 0.3393E-08
S2,gas 0.2398E-27 1.0000 0.7498E-29 0.7498E-29
CO,gas 0.6067E-15 1.0000 0.1897E-16 0.1897E-16
SO3,gas 0.1067E-45 1.0000 0.3337E-47 0.3337E-47
O2,gas 0.7789E-02 1.0000 0.2435E-03 0.2435E-03
SO2,gas 0.3639E-23 1.0000 0.1138E-24 0.1138E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.42 -7.60 -2.534 0.10372E+05 -6.603
3 CH4,gas 3.97 -7.19 -11.16 -2.789 0.15221E+05 -10.157
4 H2,gas 9.42 1.81 -7.61 -4.350 0.10385E+05 -6.612
5 H2S,gas -6.90 -16.37 -9.47 -4.735 0.12919E+05 -8.469
6 S2,gas -6.24 -36.36 -30.13 -4.635 0.41099E+05 -29.125
7 CO,gas 5.11 -12.61 -17.72 -5.453 0.24178E+05 -16.722
8 SO3,gas 24.88 -23.60 -48.48 -12.119 0.66136E+05 -47.477
9 O2,gas 66.26 -3.61 -69.87 -46.581 0.95325E+05 -68.871
10 SO2,gas 4.15 -21.79 -25.94 -6.918 0.35395E+05 -24.944
11 HCl,gas 7.30 -13.33 -20.63 -10.317 0.28151E+05 -20.634
19 ankerite -0.28 -4.83 -4.55 -0.758 0.62072E+04
22 aragonite 2.03 -0.32 -2.34 -0.781 0.31982E+04
23 brucite 16.44 14.11 -2.33 -0.466 0.31765E+04
24 calcite 1.87 -0.32 -2.19 -0.728 0.29810E+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
29 coesite -3.00 -5.49 -2.49 -0.830 0.33969E+04
31 cristobalite -3.11 -5.49 -2.38 -0.794 0.32481E+04
35 diopside 21.68 17.23 -4.45 -0.445 0.60768E+04
37 dolomite,ordered 3.05 -0.62 -3.67 -0.612 0.50066E+04
46 greenalite 22.57 18.73 -3.84 -0.320 0.52431E+04
55 magnesite 2.40 -0.31 -2.71 -0.903 0.36938E+04
56 magnetite 28.64 27.90 -0.74 -0.060 0.10034E+04
59 magnesioferrite 36.36 32.11 -4.25 -0.347 0.58017E+04
70 pyrrhotite -3.74 -6.47 -2.73 -0.909 0.37194E+04
71 pyrrhotiteFe0.875 -6.07 -7.93 -1.87 -0.686 0.25462E+04
72 quartz -3.75 -5.49 -1.74 -0.581 0.23778E+04
77 siderite -1.76 -4.51 -2.75 -0.918 0.37579E+04
81 talc 23.39 20.36 -3.03 -0.179 0.41402E+04
85 tridymite -3.25 -5.49 -2.24 -0.746 0.30517E+04
88 troilite-low -4.00 -6.47 -2.47 -0.822 0.33634E+04
92 wollastonite 13.43 8.61 -4.82 -0.965 0.65799E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.49 -1.98 -0.659 0.26970E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67113E+04
105 dolomite,disordered 4.07 -0.62 -4.69 -0.782 0.63978E+04
106 ferrous-oxide 13.53 9.90 -3.63 -0.908 0.49531E+04
110 silica-amorphous -2.46 -5.49 -3.03 -1.010 0.41336E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0250000 g
New total amount of reactant added: 0.0260000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0260000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2700026E-03 Osmotic coef. = 0.9914
True ionic strength = .2879906E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.35713E-09 -9.4472 0.34410E-09 -9.4633 0.96352E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96339E+00 -0.0162
4 SO4-- 0.22301E-04 -4.6517 0.20273E-04 -4.6931 0.90906E+00 -0.0414
5 HCO3- 0.11332E-04 -4.9457 0.10917E-04 -4.9619 0.96340E+00 -0.0162
6 HS- 0.12793E-06 -6.8930 0.12325E-06 -6.9092 0.96339E+00 -0.0162
7 H4SiO4 0.30316E-05 -5.5183 0.30316E-05 -5.5183 0.10000E+01 0.0000
8 Ca++ 0.17153E-04 -4.7657 0.15591E-04 -4.8071 0.90896E+00 -0.0415
9 Mg++ 0.17435E-04 -4.7586 0.15847E-04 -4.8001 0.90890E+00 -0.0415
10 Fe++ 0.10500E-08 -8.9788 0.95432E-09 -9.0203 0.90892E+00 -0.0415
11 Na+ 0.16015E-03 -3.7955 0.15429E-03 -3.8117 0.96338E+00 -0.0162
12 HSiO3- 0.13201E-05 -5.8794 0.12718E-05 -5.8956 0.96339E+00 -0.0162
13 Ca(HSiO3)+ 0.21016E-09 -9.6774 0.20247E-09 -9.6936 0.96340E+00 -0.0162
14 Mg(HSiO3)+ 0.37986E-09 -9.4204 0.36595E-09 -9.4366 0.96340E+00 -0.0162
15 NaHSiO3,aq 0.13262E-07 -7.8774 0.13262E-07 -7.8774 0.10000E+01 0.0000
16 CH4,aq 0.85339E-13 -13.0689 0.85333E-13 -13.0689 0.99994E+00 0.0000
21 CO,aq 0.18242E-19 -19.7389 0.18242E-19 -19.7389 0.10000E+01 0.0000
22 CO2,aq 0.82291E-08 -8.0846 0.82286E-08 -8.0847 0.99994E+00 0.0000
23 CO3-2 0.16540E-05 -5.7815 0.15035E-05 -5.8229 0.90903E+00 -0.0414
24 CaCO3,aq 0.49636E-07 -7.3042 0.49636E-07 -7.3042 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19633E-08 -8.7070 0.18915E-08 -8.7232 0.96340E+00 -0.0162
26 CaCl+ 0.10953E-08 -8.9605 0.10552E-08 -8.9766 0.96340E+00 -0.0162
27 CaCl2,aq 0.62211E-13 -13.2061 0.62211E-13 -13.2061 0.10000E+01 0.0000
28 CaOH+ 0.68896E-08 -8.1618 0.66374E-08 -8.1780 0.96340E+00 -0.0162
29 CaSO4,aq 0.40681E-07 -7.3906 0.40681E-07 -7.3906 0.10000E+01 0.0000
30 HCl,aq 0.89721E-14 -14.0471 0.89721E-14 -14.0471 0.10000E+01 0.0000
35 FeCl+ 0.90858E-13 -13.0416 0.87533E-13 -13.0578 0.96340E+00 -0.0162
38 FeO,aq 0.31818E-10 -10.4973 0.31818E-10 -10.4973 0.10000E+01 0.0000
39 FeOH+ 0.14007E-08 -8.8537 0.13494E-08 -8.8699 0.96340E+00 -0.0162
40 HFeO2- 0.15251E-09 -9.8167 0.14693E-09 -9.8329 0.96339E+00 -0.0162
41 FeO+ 0.12824E-14 -14.8920 0.12355E-14 -14.9082 0.96340E+00 -0.0162
43 FeO2- 0.11485E-11 -11.9399 0.11065E-11 -11.9561 0.96339E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.19215E-09 -9.7164 0.19214E-09 -9.7164 0.99994E+00 0.0000
46 MgCO3,aq 0.22628E-07 -7.6454 0.22628E-07 -7.6454 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19456E-08 -8.7109 0.18744E-08 -8.7271 0.96340E+00 -0.0162
48 MgCl+ 0.15989E-08 -8.7962 0.15404E-08 -8.8124 0.96340E+00 -0.0162
49 MgOH+ 0.99142E-07 -7.0037 0.95514E-07 -7.0199 0.96340E+00 -0.0162
50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.28120E-08 -8.5510 0.28120E-08 -8.5510 0.10000E+01 0.0000
53 OH- 0.30763E-04 -4.5120 0.29636E-04 -4.5282 0.96337E+00 -0.0162
56 H2S,aq 0.41037E-09 -9.3868 0.41034E-09 -9.3869 0.99994E+00 0.0000
57 S2-2 0.12566E-16 -16.9008 0.11423E-16 -16.9422 0.90903E+00 -0.0414
63 SO3-2 0.13110E-14 -14.8824 0.11920E-14 -14.9237 0.90922E+00 -0.0413
64 HSO3- 0.67496E-17 -17.1707 0.65024E-17 -17.1869 0.96339E+00 -0.0162
65 HSO4- 0.68471E-12 -12.1645 0.65966E-12 -12.1807 0.96342E+00 -0.0162
67 S2O3-2 0.56423E-16 -16.2485 0.51290E-16 -16.2900 0.90903E+00 -0.0414
Charge balance for all species = 0.2992E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3571311E-09 -.3392468E-04 -.3419365E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000
3 Cl- 0.1379938E-03 0.1379999E-03 0.4892455E+01 5.5870
4 SO4-- 0.2230123E-04 0.2234187E-04 0.2146171E+01 14.2335
5 HCO3- 0.1133182E-04 0.1307020E-04 0.7974981E+00 4.5014
6 HS- 0.1279338E-06 0.1283920E-06 0.4246130E-02 2.5541
7 H4SiO4 0.3031589E-05 0.4365569E-05 0.4195936E+00 -5.5183
8 Ca++ 0.1715259E-04 0.1725307E-04 0.6914605E+00 14.1195
9 Mg++ 0.1743493E-04 0.1756063E-04 0.4269291E+00 14.1266
10 Fe++ 0.1049955E-08 0.2637733E-08 0.1473078E-03 9.9063
11 Na+ 0.1601547E-03 0.1601742E-03 0.3682332E+01 5.6516
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6399201E-03 -.3392416E-04 -.6059960E-03 0.0000000E+00
2 H2O 0.5550754E+02 0.5550742E+02 0.1176191E-03 0.0000000E+00
3 Cl- 0.1379978E-03 0.1379978E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2604997E-04 0.2234152E-04 0.3708446E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3429065E-06 0.1283900E-06 -.4712965E-06 0.0000000E+00
7 H4SiO4 0.1899800E-03 0.4365502E-05 0.1856145E-03 0.0000000E+00
8 Ca++ 0.1725280E-04 0.1725280E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.2959821E-03 0.1756036E-04 0.2784218E-03 0.0000000E+00
10 Fe++ 0.2805163E-04 0.2637692E-08 0.2804899E-04 0.0000000E+00
11 Na+ 0.1601718E-03 0.1601718E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999996E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0260000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1322E-04 -4.879 0.2110E-02 -2.676 7.531 0.4000E-03
lizardite 0.9281E-04 -4.032 0.2572E-01 -1.590 91.78 0.9880E-02
pyrite 0.1619E-05 -5.791 0.1942E-03 -3.712 0.6930 0.3875E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.028022 g Volume = 0.010319 cm3
Porosity: 98.9787% V(tot) - V(min): 0.10001E+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: 0.0260000 g log = -1.5850
Original solution: 999.9992902 g
Original solution / Rock added: 38461.51 (Water/Rock Ratio), log = 4.5850
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9924E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.7808E-05 1.0005 0.2442E-06 0.2441E-06
CH4,gas 0.2282E-08 1.0008 0.7141E-10 0.7135E-10
H2,gas 0.7913E-05 1.0000 0.2474E-06 0.2474E-06
H2S,gas 0.1089E-06 0.9998 0.3403E-08 0.3403E-08
S2,gas 0.2357E-27 1.0000 0.7368E-29 0.7368E-29
CO,gas 0.6008E-15 1.0000 0.1878E-16 0.1878E-16
SO3,gas 0.1022E-45 1.0000 0.3194E-47 0.3194E-47
O2,gas 0.7610E-02 1.0000 0.2379E-03 0.2379E-03
SO2,gas 0.3525E-23 1.0000 0.1102E-24 0.1102E-24
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
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 -14.43 -7.61 -2.537 0.10385E+05 -6.612
3 CH4,gas 3.97 -7.18 -11.15 -2.787 0.15207E+05 -10.146
4 H2,gas 9.42 1.81 -7.61 -4.347 0.10378E+05 -6.607
5 H2S,gas -6.90 -16.37 -9.47 -4.734 0.12917E+05 -8.468
6 S2,gas -6.24 -36.37 -30.13 -4.636 0.41110E+05 -29.133
7 CO,gas 5.11 -12.61 -17.73 -5.454 0.24184E+05 -16.726
8 SO3,gas 24.88 -23.62 -48.50 -12.124 0.66162E+05 -47.496
9 O2,gas 66.26 -3.62 -69.88 -46.588 0.95338E+05 -68.882
10 SO2,gas 4.15 -21.81 -25.96 -6.922 0.35414E+05 -24.958
11 HCl,gas 7.30 -13.34 -20.64 -10.321 0.28162E+05 -20.642
19 ankerite -0.28 -4.82 -4.55 -0.758 0.62031E+04
22 aragonite 2.03 -0.31 -2.33 -0.778 0.31848E+04
23 brucite 16.44 14.13 -2.31 -0.462 0.31523E+04
24 calcite 1.87 -0.31 -2.18 -0.725 0.29675E+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
29 coesite -3.00 -5.52 -2.52 -0.839 0.34333E+04
31 cristobalite -3.11 -5.52 -2.41 -0.802 0.32845E+04
35 diopside 21.68 17.21 -4.47 -0.447 0.60990E+04
37 dolomite,ordered 3.05 -0.60 -3.65 -0.609 0.49817E+04
46 greenalite 22.57 18.68 -3.89 -0.324 0.53054E+04
55 magnesite 2.40 -0.30 -2.70 -0.900 0.36824E+04
56 magnetite 28.64 27.91 -0.73 -0.060 0.99999E+03
59 magnesioferrite 36.36 32.13 -4.23 -0.346 0.57774E+04
70 pyrrhotite -3.74 -6.47 -2.72 -0.908 0.37143E+04
71 pyrrhotiteFe0.875 -6.07 -7.93 -1.86 -0.685 0.25423E+04
72 quartz -3.75 -5.52 -1.77 -0.590 0.24141E+04
77 siderite -1.76 -4.52 -2.76 -0.920 0.37673E+04
81 talc 23.39 20.31 -3.09 -0.182 0.42129E+04
85 tridymite -3.25 -5.52 -2.26 -0.754 0.30880E+04
88 troilite-low -4.00 -6.47 -2.46 -0.821 0.33582E+04
92 wollastonite 13.43 8.60 -4.83 -0.966 0.65900E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.52 -2.00 -0.668 0.27334E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67109E+04
105 dolomite,disordered 4.07 -0.60 -4.67 -0.779 0.63730E+04
106 ferrous-oxide 13.53 9.91 -3.63 -0.907 0.49496E+04
110 silica-amorphous -2.46 -5.52 -3.06 -1.019 0.41699E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0260000 g
New total amount of reactant added: 0.0270000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0270000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2700973E-03 Osmotic coef. = 0.9914
True ionic strength = .2883933E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.35028E-09 -9.4556 0.33750E-09 -9.4717 0.96351E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96337E+00 -0.0162
4 SO4-- 0.22179E-04 -4.6541 0.20161E-04 -4.6955 0.90901E+00 -0.0414
5 HCO3- 0.11302E-04 -4.9468 0.10889E-04 -4.9630 0.96339E+00 -0.0162
6 HS- 0.13083E-06 -6.8833 0.12603E-06 -6.8995 0.96337E+00 -0.0162
7 H4SiO4 0.28464E-05 -5.5457 0.28464E-05 -5.5457 0.10000E+01 0.0000
8 Ca++ 0.17258E-04 -4.7630 0.15686E-04 -4.8045 0.90891E+00 -0.0415
9 Mg++ 0.17493E-04 -4.7571 0.15898E-04 -4.7987 0.90886E+00 -0.0415
10 Fe++ 0.10161E-08 -8.9931 0.92346E-09 -9.0346 0.90887E+00 -0.0415
11 Na+ 0.16016E-03 -3.7954 0.15429E-03 -3.8117 0.96337E+00 -0.0162
12 HSiO3- 0.12638E-05 -5.8983 0.12175E-05 -5.9145 0.96337E+00 -0.0162
13 Ca(HSiO3)+ 0.20242E-09 -9.6938 0.19501E-09 -9.7100 0.96339E+00 -0.0162
14 Mg(HSiO3)+ 0.36482E-09 -9.4379 0.35146E-09 -9.4541 0.96339E+00 -0.0162
15 NaHSiO3,aq 0.12696E-07 -7.8963 0.12696E-07 -7.8963 0.10000E+01 0.0000
16 CH4,aq 0.87521E-13 -13.0579 0.87516E-13 -13.0579 0.99994E+00 0.0000
21 CO,aq 0.18057E-19 -19.7433 0.18057E-19 -19.7433 0.10000E+01 0.0000
22 CO2,aq 0.80499E-08 -8.0942 0.80494E-08 -8.0942 0.99994E+00 0.0000
23 CO3-2 0.16820E-05 -5.7742 0.15289E-05 -5.8156 0.90898E+00 -0.0414
24 CaCO3,aq 0.50784E-07 -7.2943 0.50784E-07 -7.2943 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19702E-08 -8.7055 0.18980E-08 -8.7217 0.96339E+00 -0.0162
26 CaCl+ 0.11020E-08 -8.9578 0.10617E-08 -8.9740 0.96339E+00 -0.0162
27 CaCl2,aq 0.62590E-13 -13.2035 0.62590E-13 -13.2035 0.10000E+01 0.0000
28 CaOH+ 0.70675E-08 -8.1507 0.68087E-08 -8.1669 0.96339E+00 -0.0162
29 CaSO4,aq 0.40704E-07 -7.3904 0.40704E-07 -7.3904 0.10000E+01 0.0000
30 HCl,aq 0.87997E-14 -14.0555 0.87997E-14 -14.0555 0.10000E+01 0.0000
35 FeCl+ 0.87920E-13 -13.0559 0.84702E-13 -13.0721 0.96339E+00 -0.0162
38 FeO,aq 0.32007E-10 -10.4948 0.32007E-10 -10.4948 0.10000E+01 0.0000
39 FeOH+ 0.13819E-08 -8.8595 0.13314E-08 -8.8757 0.96339E+00 -0.0162
40 HFeO2- 0.15642E-09 -9.8057 0.15069E-09 -9.8219 0.96337E+00 -0.0162
41 FeO+ 0.12578E-14 -14.9004 0.12117E-14 -14.9166 0.96339E+00 -0.0162
43 FeO2- 0.11710E-11 -11.9314 0.11282E-11 -11.9476 0.96337E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.19443E-09 -9.7112 0.19442E-09 -9.7113 0.99994E+00 0.0000
46 MgCO3,aq 0.23085E-07 -7.6367 0.23085E-07 -7.6367 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19468E-08 -8.7107 0.18756E-08 -8.7269 0.96339E+00 -0.0162
48 MgCl+ 0.16041E-08 -8.7948 0.15454E-08 -8.8110 0.96339E+00 -0.0162
49 MgOH+ 0.10141E-06 -6.9939 0.97701E-07 -7.0101 0.96339E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.28671E-08 -8.5426 0.28671E-08 -8.5426 0.10000E+01 0.0000
53 OH- 0.31365E-04 -4.5035 0.30216E-04 -4.5198 0.96336E+00 -0.0162
56 H2S,aq 0.41158E-09 -9.3855 0.41156E-09 -9.3856 0.99994E+00 0.0000
57 S2-2 0.12987E-16 -16.8865 0.11805E-16 -16.9279 0.90898E+00 -0.0414
63 SO3-2 0.13193E-14 -14.8797 0.11995E-14 -14.9210 0.90918E+00 -0.0414
64 HSO3- 0.66618E-17 -17.1764 0.64178E-17 -17.1926 0.96337E+00 -0.0162
65 HSO4- 0.66786E-12 -12.1753 0.64342E-12 -12.1915 0.96340E+00 -0.0162
67 S2O3-2 0.56281E-16 -16.2496 0.51158E-16 -16.2911 0.90898E+00 -0.0414
Charge balance for all species = 0.2989E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3502771E-09 -.3450285E-04 -.3477641E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000
3 Cl- 0.1379947E-03 0.1380008E-03 0.4892487E+01 5.5954
4 SO4-- 0.2217941E-04 0.2222006E-04 0.2134470E+01 14.2480
5 HCO3- 0.1130233E-04 0.1307020E-04 0.7974982E+00 4.5087
6 HS- 0.1308265E-06 0.1312864E-06 0.4341856E-02 2.5722
7 H4SiO4 0.2846374E-05 0.4123399E-05 0.3963177E+00 -5.5457
8 Ca++ 0.1725823E-04 0.1736006E-04 0.6957486E+00 14.1390
9 Mg++ 0.1749251E-04 0.1762092E-04 0.4283950E+00 14.1448
10 Fe++ 0.1016053E-08 0.2589208E-08 0.1445979E-03 9.9089
11 Na+ 0.1601592E-03 0.1601781E-03 0.3682422E+01 5.6601
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6650340E-03 -.3450231E-04 -.6305317E-03 0.0000000E+00
2 H2O 0.5550754E+02 0.5550742E+02 0.1223459E-03 0.0000000E+00
3 Cl- 0.1379987E-03 0.1379987E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2607095E-04 0.2221972E-04 0.3851235E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3560952E-06 0.1312844E-06 -.4873797E-06 0.0000000E+00
7 H4SiO4 0.1972870E-03 0.4123335E-05 0.1931636E-03 0.0000000E+00
8 Ca++ 0.1735979E-04 0.1735979E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3073661E-03 0.1762065E-04 0.2897454E-03 0.0000000E+00
10 Fe++ 0.2913054E-04 0.2589168E-08 0.2912795E-04 0.0000000E+00
11 Na+ 0.1601756E-03 0.1601756E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999996E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0270000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1372E-04 -4.863 0.2192E-02 -2.659 7.516 0.4154E-03
lizardite 0.9658E-04 -4.015 0.2676E-01 -1.572 91.79 0.1028E-01
pyrite 0.1682E-05 -5.774 0.2018E-03 -3.695 0.6921 0.4026E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.029157 g Volume = 0.010737 cm3
Porosity: 98.9377% V(tot) - V(min): 0.10001E+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: 0.0270000 g log = -1.5686
Original solution: 999.9992902 g
Original solution / Rock added: 37037.01 (Water/Rock Ratio), log = 4.5686
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9926E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.7639E-05 1.0005 0.2389E-06 0.2388E-06
CH4,gas 0.2341E-08 1.0008 0.7323E-10 0.7318E-10
H2,gas 0.8008E-05 1.0000 0.2503E-06 0.2503E-06
H2S,gas 0.1092E-06 0.9998 0.3413E-08 0.3413E-08
S2,gas 0.2316E-27 1.0000 0.7239E-29 0.7239E-29
CO,gas 0.5948E-15 1.0000 0.1859E-16 0.1859E-16
SO3,gas 0.9776E-46 1.0000 0.3056E-47 0.3056E-47
O2,gas 0.7434E-02 1.0000 0.2324E-03 0.2324E-03
SO2,gas 0.3413E-23 1.0000 0.1067E-24 0.1067E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.43 -7.62 -2.541 0.10398E+05 -6.622
3 CH4,gas 3.97 -7.17 -11.14 -2.784 0.15192E+05 -10.135
4 H2,gas 9.42 1.82 -7.60 -4.344 0.10371E+05 -6.602
5 H2S,gas -6.90 -16.37 -9.47 -4.733 0.12916E+05 -8.467
6 S2,gas -6.24 -36.38 -30.14 -4.637 0.41120E+05 -29.140
7 CO,gas 5.11 -12.62 -17.73 -5.456 0.24190E+05 -16.731
8 SO3,gas 24.88 -23.64 -48.51 -12.129 0.66188E+05 -47.515
9 O2,gas 66.26 -3.63 -69.89 -46.595 0.95352E+05 -68.892
10 SO2,gas 4.15 -21.82 -25.97 -6.926 0.35433E+05 -24.972
11 HCl,gas 7.30 -13.35 -20.65 -10.325 0.28174E+05 -20.651
19 ankerite -0.28 -4.82 -4.54 -0.757 0.61991E+04
22 aragonite 2.03 -0.30 -2.32 -0.775 0.31712E+04
23 brucite 16.44 14.14 -2.29 -0.458 0.31274E+04
24 calcite 1.87 -0.30 -2.17 -0.722 0.29540E+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
29 coesite -3.00 -5.55 -2.54 -0.848 0.34706E+04
31 cristobalite -3.11 -5.55 -2.43 -0.812 0.33218E+04
35 diopside 21.68 17.19 -4.49 -0.449 0.61222E+04
37 dolomite,ordered 3.05 -0.59 -3.63 -0.605 0.49563E+04
46 greenalite 22.57 18.64 -3.94 -0.328 0.53696E+04
55 magnesite 2.40 -0.29 -2.69 -0.897 0.36706E+04
56 magnetite 28.64 27.91 -0.73 -0.060 0.99649E+03
59 magnesioferrite 36.36 32.15 -4.22 -0.344 0.57525E+04
70 pyrrhotite -3.74 -6.46 -2.72 -0.906 0.37090E+04
71 pyrrhotiteFe0.875 -6.07 -7.93 -1.86 -0.684 0.25383E+04
72 quartz -3.75 -5.55 -1.80 -0.599 0.24515E+04
77 siderite -1.76 -4.53 -2.77 -0.923 0.37768E+04
81 talc 23.39 20.25 -3.14 -0.185 0.42876E+04
85 tridymite -3.25 -5.55 -2.29 -0.764 0.31254E+04
88 troilite-low -4.00 -6.46 -2.46 -0.819 0.33529E+04
92 wollastonite 13.43 8.59 -4.84 -0.968 0.66007E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.55 -2.03 -0.677 0.27707E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67106E+04
105 dolomite,disordered 4.07 -0.59 -4.65 -0.775 0.63476E+04
106 ferrous-oxide 13.53 9.91 -3.63 -0.906 0.49461E+04
110 silica-amorphous -2.46 -5.55 -3.08 -1.028 0.42073E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0270000 g
New total amount of reactant added: 0.0280000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0280000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2702143E-03 Osmotic coef. = 0.9914
True ionic strength = .2888295E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.34346E-09 -9.4641 0.33093E-09 -9.4803 0.96350E+00 -0.0161
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8763 0.96336E+00 -0.0162
4 SO4-- 0.22058E-04 -4.6564 0.20049E-04 -4.6979 0.90896E+00 -0.0415
5 HCO3- 0.11272E-04 -4.9480 0.10859E-04 -4.9642 0.96337E+00 -0.0162
6 HS- 0.13383E-06 -6.8735 0.12892E-06 -6.8897 0.96336E+00 -0.0162
7 H4SiO4 0.26679E-05 -5.5738 0.26679E-05 -5.5738 0.10000E+01 0.0000
8 Ca++ 0.17364E-04 -4.7604 0.15781E-04 -4.8019 0.90886E+00 -0.0415
9 Mg++ 0.17561E-04 -4.7555 0.15960E-04 -4.7970 0.90880E+00 -0.0415
10 Fe++ 0.98280E-09 -9.0075 0.89318E-09 -9.0491 0.90882E+00 -0.0415
11 Na+ 0.16016E-03 -3.7954 0.15429E-03 -3.8117 0.96335E+00 -0.0162
12 HSiO3- 0.12081E-05 -5.9179 0.11638E-05 -5.9341 0.96336E+00 -0.0162
13 Ca(HSiO3)+ 0.19467E-09 -9.7107 0.18754E-09 -9.7269 0.96338E+00 -0.0162
14 Mg(HSiO3)+ 0.35008E-09 -9.4558 0.33726E-09 -9.4720 0.96338E+00 -0.0162
15 NaHSiO3,aq 0.12136E-07 -7.9159 0.12136E-07 -7.9159 0.10000E+01 0.0000
16 CH4,aq 0.89783E-13 -13.0468 0.89777E-13 -13.0468 0.99994E+00 0.0000
21 CO,aq 0.17871E-19 -19.7479 0.17871E-19 -19.7479 0.10000E+01 0.0000
22 CO2,aq 0.78719E-08 -8.1039 0.78714E-08 -8.1039 0.99994E+00 0.0000
23 CO3-2 0.17109E-05 -5.7668 0.15551E-05 -5.8082 0.90893E+00 -0.0415
24 CaCO3,aq 0.51965E-07 -7.2843 0.51965E-07 -7.2843 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19768E-08 -8.7040 0.19044E-08 -8.7202 0.96338E+00 -0.0162
26 CaCl+ 0.11087E-08 -8.9552 0.10681E-08 -8.9714 0.96338E+00 -0.0162
27 CaCl2,aq 0.62968E-13 -13.2009 0.62968E-13 -13.2009 0.10000E+01 0.0000
28 CaOH+ 0.72516E-08 -8.1396 0.69860E-08 -8.1558 0.96338E+00 -0.0162
29 CaSO4,aq 0.40723E-07 -7.3902 0.40723E-07 -7.3902 0.10000E+01 0.0000
30 HCl,aq 0.86284E-14 -14.0641 0.86284E-14 -14.0641 0.10000E+01 0.0000
35 FeCl+ 0.85038E-13 -13.0704 0.81924E-13 -13.0866 0.96338E+00 -0.0162
38 FeO,aq 0.32199E-10 -10.4922 0.32199E-10 -10.4922 0.10000E+01 0.0000
39 FeOH+ 0.13632E-08 -8.8654 0.13133E-08 -8.8816 0.96338E+00 -0.0162
40 HFeO2- 0.16048E-09 -9.7946 0.15460E-09 -9.8108 0.96336E+00 -0.0162
41 FeO+ 0.12333E-14 -14.9089 0.11882E-14 -14.9251 0.96338E+00 -0.0162
43 FeO2- 0.11943E-11 -11.9229 0.11505E-11 -11.9391 0.96336E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.19678E-09 -9.7060 0.19676E-09 -9.7061 0.99994E+00 0.0000
46 MgCO3,aq 0.23571E-07 -7.6276 0.23571E-07 -7.6276 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19491E-08 -8.7102 0.18777E-08 -8.7264 0.96338E+00 -0.0162
48 MgCl+ 0.16103E-08 -8.7931 0.15513E-08 -8.8093 0.96338E+00 -0.0162
49 MgOH+ 0.10383E-06 -6.9837 0.10002E-06 -6.9999 0.96338E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.29240E-08 -8.5340 0.29240E-08 -8.5340 0.10000E+01 0.0000
53 OH- 0.31989E-04 -4.4950 0.30816E-04 -4.5112 0.96335E+00 -0.0162
56 H2S,aq 0.41282E-09 -9.3842 0.41279E-09 -9.3843 0.99994E+00 0.0000
57 S2-2 0.13428E-16 -16.8720 0.12205E-16 -16.9135 0.90893E+00 -0.0415
63 SO3-2 0.13278E-14 -14.8769 0.12072E-14 -14.9182 0.90912E+00 -0.0414
64 HSO3- 0.65742E-17 -17.1822 0.63333E-17 -17.1984 0.96336E+00 -0.0162
65 HSO4- 0.65124E-12 -12.1863 0.62739E-12 -12.2025 0.96339E+00 -0.0162
67 S2O3-2 0.56139E-16 -16.2507 0.51027E-16 -16.2922 0.90893E+00 -0.0415
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3434629E-09 -.3510311E-04 -.3538143E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000
3 Cl- 0.1379956E-03 0.1380017E-03 0.4892520E+01 5.6039
4 SO4-- 0.2205759E-04 0.2209826E-04 0.2122770E+01 14.2626
5 HCO3- 0.1127197E-04 0.1307020E-04 0.7974983E+00 4.5161
6 HS- 0.1338257E-06 0.1342875E-06 0.4441105E-02 2.5906
7 H4SiO4 0.2667897E-05 0.3888632E-05 0.3737532E+00 -5.5738
8 Ca++ 0.1736383E-04 0.1746705E-04 0.7000367E+00 14.1587
9 Mg++ 0.1756101E-04 0.1769232E-04 0.4301309E+00 14.1636
10 Fe++ 0.9827976E-09 0.2541481E-08 0.1419325E-03 9.9115
11 Na+ 0.1601636E-03 0.1601820E-03 0.3682511E+01 5.6686
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.6901478E-03 -.3510256E-04 -.6550453E-03 0.0000000E+00
2 H2O 0.5550754E+02 0.5550741E+02 0.1270691E-03 0.0000000E+00
3 Cl- 0.1379996E-03 0.1379996E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2609193E-04 0.2209792E-04 0.3994017E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3692840E-06 0.1342854E-06 -.5035693E-06 0.0000000E+00
7 H4SiO4 0.2045939E-03 0.3888571E-05 0.2007053E-03 0.0000000E+00
8 Ca++ 0.1746678E-04 0.1746678E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3187500E-03 0.1769204E-04 0.3010580E-03 0.0000000E+00
10 Fe++ 0.3020945E-04 0.2541442E-08 0.3020691E-04 0.0000000E+00
11 Na+ 0.1601795E-03 0.1601795E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.9487E-19 Mass of aqueous solution: 0.999996E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0280000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1423E-04 -4.847 0.2273E-02 -2.643 7.503 0.4308E-03
lizardite 0.1004E-03 -3.998 0.2781E-01 -1.556 91.81 0.1068E-01
pyrite 0.1745E-05 -5.758 0.2094E-03 -3.679 0.6913 0.4178E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.030291 g Volume = 0.011156 cm3
Porosity: 98.8968% V(tot) - V(min): 0.10000E+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: 0.0280000 g log = -1.5528
Original solution: 999.9992902 g
Original solution / Rock added: 35714.26 (Water/Rock Ratio), log = 4.5528
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0313 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9927E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.7472E-05 1.0005 0.2336E-06 0.2335E-06
CH4,gas 0.2402E-08 1.0008 0.7512E-10 0.7507E-10
H2,gas 0.8106E-05 1.0000 0.2533E-06 0.2533E-06
H2S,gas 0.1096E-06 0.9998 0.3423E-08 0.3424E-08
S2,gas 0.2275E-27 1.0000 0.7110E-29 0.7110E-29
CO,gas 0.5888E-15 1.0000 0.1840E-16 0.1840E-16
SO3,gas 0.9349E-46 1.0000 0.2921E-47 0.2921E-47
O2,gas 0.7259E-02 1.0000 0.2269E-03 0.2269E-03
SO2,gas 0.3303E-23 1.0000 0.1032E-24 0.1032E-24
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.44 -7.63 -2.544 0.10412E+05 -6.632
3 CH4,gas 3.97 -7.16 -11.12 -2.781 0.15177E+05 -10.124
4 H2,gas 9.42 1.82 -7.60 -4.341 0.10364E+05 -6.596
5 H2S,gas -6.90 -16.37 -9.47 -4.733 0.12914E+05 -8.466
6 S2,gas -6.24 -36.38 -30.15 -4.638 0.41131E+05 -29.148
7 CO,gas 5.11 -12.62 -17.74 -5.457 0.24196E+05 -16.735
8 SO3,gas 24.88 -23.66 -48.53 -12.134 0.66215E+05 -47.534
9 O2,gas 66.26 -3.64 -69.90 -46.601 0.95367E+05 -68.902
10 SO2,gas 4.15 -21.84 -25.99 -6.930 0.35453E+05 -24.986
11 HCl,gas 7.30 -13.36 -20.66 -10.330 0.28185E+05 -20.659
19 ankerite -0.28 -4.82 -4.54 -0.757 0.61952E+04
22 aragonite 2.03 -0.29 -2.31 -0.771 0.31576E+04
23 brucite 16.44 14.16 -2.27 -0.455 0.31018E+04
24 calcite 1.87 -0.29 -2.16 -0.718 0.29403E+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
29 coesite -3.00 -5.57 -2.57 -0.857 0.35090E+04
31 cristobalite -3.11 -5.57 -2.46 -0.821 0.33602E+04
35 diopside 21.68 17.17 -4.51 -0.451 0.61465E+04
37 dolomite,ordered 3.05 -0.57 -3.61 -0.602 0.49304E+04
46 greenalite 22.57 18.59 -3.98 -0.332 0.54357E+04
55 magnesite 2.40 -0.28 -2.68 -0.894 0.36582E+04
56 magnetite 28.64 27.91 -0.73 -0.059 0.99294E+03
59 magnesioferrite 36.36 32.16 -4.20 -0.343 0.57270E+04
70 pyrrhotite -3.74 -6.46 -2.71 -0.905 0.37037E+04
71 pyrrhotiteFe0.875 -6.07 -7.92 -1.86 -0.683 0.25343E+04
72 quartz -3.75 -5.57 -1.83 -0.608 0.24898E+04
77 siderite -1.76 -4.53 -2.78 -0.925 0.37865E+04
81 talc 23.39 20.20 -3.20 -0.188 0.43643E+04
85 tridymite -3.25 -5.57 -2.32 -0.773 0.31637E+04
88 troilite-low -4.00 -6.46 -2.45 -0.818 0.33476E+04
92 wollastonite 13.43 8.58 -4.85 -0.969 0.66122E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.57 -2.06 -0.686 0.28091E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67103E+04
105 dolomite,disordered 4.07 -0.57 -4.63 -0.772 0.63216E+04
106 ferrous-oxide 13.53 9.91 -3.62 -0.906 0.49426E+04
110 silica-amorphous -2.46 -5.57 -3.11 -1.037 0.42456E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0280000 g
New total amount of reactant added: 0.0290000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0290000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2703544E-03 Osmotic coef. = 0.9914
True ionic strength = .2893005E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.33669E-09 -9.4728 0.32440E-09 -9.4889 0.96348E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8764 0.96334E+00 -0.0162
4 SO4-- 0.21936E-04 -4.6588 0.19937E-04 -4.7003 0.90890E+00 -0.0415
5 HCO3- 0.11241E-04 -4.9492 0.10829E-04 -4.9654 0.96336E+00 -0.0162
6 HS- 0.13694E-06 -6.8635 0.13192E-06 -6.8797 0.96335E+00 -0.0162
7 H4SiO4 0.24963E-05 -5.6027 0.24963E-05 -5.6027 0.10000E+01 0.0000
8 Ca++ 0.17469E-04 -4.7577 0.15876E-04 -4.7993 0.90880E+00 -0.0415
9 Mg++ 0.17641E-04 -4.7535 0.16031E-04 -4.7950 0.90875E+00 -0.0416
10 Fe++ 0.95020E-09 -9.0222 0.86351E-09 -9.0637 0.90876E+00 -0.0416
11 Na+ 0.16017E-03 -3.7954 0.15430E-03 -3.8116 0.96334E+00 -0.0162
12 HSiO3- 0.11531E-05 -5.9381 0.11108E-05 -5.9543 0.96334E+00 -0.0162
13 Ca(HSiO3)+ 0.18693E-09 -9.7283 0.18008E-09 -9.7445 0.96336E+00 -0.0162
14 Mg(HSiO3)+ 0.33566E-09 -9.4741 0.32336E-09 -9.4903 0.96336E+00 -0.0162
15 NaHSiO3,aq 0.11584E-07 -7.9361 0.11584E-07 -7.9361 0.10000E+01 0.0000
16 CH4,aq 0.92126E-13 -13.0356 0.92120E-13 -13.0356 0.99994E+00 0.0000
21 CO,aq 0.17682E-19 -19.7525 0.17682E-19 -19.7525 0.10000E+01 0.0000
22 CO2,aq 0.76951E-08 -8.1138 0.76946E-08 -8.1138 0.99994E+00 0.0000
23 CO3-2 0.17406E-05 -5.7593 0.15820E-05 -5.8008 0.90887E+00 -0.0415
24 CaCO3,aq 0.53181E-07 -7.2742 0.53181E-07 -7.2742 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19832E-08 -8.7026 0.19105E-08 -8.7189 0.96336E+00 -0.0162
26 CaCl+ 0.11154E-08 -8.9526 0.10745E-08 -8.9688 0.96336E+00 -0.0162
27 CaCl2,aq 0.63346E-13 -13.1983 0.63346E-13 -13.1983 0.10000E+01 0.0000
28 CaOH+ 0.74421E-08 -8.1283 0.71695E-08 -8.1445 0.96336E+00 -0.0162
29 CaSO4,aq 0.40740E-07 -7.3900 0.40740E-07 -7.3900 0.10000E+01 0.0000
30 HCl,aq 0.84581E-14 -14.0727 0.84581E-14 -14.0727 0.10000E+01 0.0000
35 FeCl+ 0.82214E-13 -13.0851 0.79202E-13 -13.1013 0.96336E+00 -0.0162
38 FeO,aq 0.32395E-10 -10.4895 0.32395E-10 -10.4895 0.10000E+01 0.0000
39 FeOH+ 0.13444E-08 -8.8715 0.12952E-08 -8.8877 0.96336E+00 -0.0162
40 HFeO2- 0.16471E-09 -9.7833 0.15867E-09 -9.7995 0.96334E+00 -0.0162
41 FeO+ 0.12090E-14 -14.9176 0.11647E-14 -14.9338 0.96336E+00 -0.0162
43 FeO2- 0.12184E-11 -11.9142 0.11737E-11 -11.9304 0.96334E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.19917E-09 -9.7008 0.19916E-09 -9.7008 0.99994E+00 0.0000
46 MgCO3,aq 0.24086E-07 -7.6182 0.24086E-07 -7.6182 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19524E-08 -8.7094 0.18809E-08 -8.7256 0.96336E+00 -0.0162
48 MgCl+ 0.16176E-08 -8.7911 0.15583E-08 -8.8074 0.96336E+00 -0.0162
49 MgOH+ 0.10639E-06 -6.9731 0.10250E-06 -6.9893 0.96336E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.29829E-08 -8.5254 0.29829E-08 -8.5254 0.10000E+01 0.0000
53 OH- 0.32633E-04 -4.4863 0.31436E-04 -4.5026 0.96333E+00 -0.0162
56 H2S,aq 0.41407E-09 -9.3829 0.41404E-09 -9.3830 0.99994E+00 0.0000
57 S2-2 0.13890E-16 -16.8573 0.12624E-16 -16.8988 0.90887E+00 -0.0415
63 SO3-2 0.13366E-14 -14.8740 0.12151E-14 -14.9154 0.90907E+00 -0.0414
64 HSO3- 0.64867E-17 -17.1880 0.62490E-17 -17.2042 0.96334E+00 -0.0162
65 HSO4- 0.63483E-12 -12.1973 0.61158E-12 -12.2135 0.96338E+00 -0.0162
67 S2O3-2 0.55999E-16 -16.2518 0.50896E-16 -16.2933 0.90887E+00 -0.0415
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3366927E-09 -.3572623E-04 -.3600949E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000
3 Cl- 0.1379965E-03 0.1380027E-03 0.4892553E+01 5.6126
4 SO4-- 0.2193578E-04 0.2197647E-04 0.2111071E+01 14.2775
5 HCO3- 0.1124074E-04 0.1307021E-04 0.7974984E+00 4.5235
6 HS- 0.1369351E-06 0.1373987E-06 0.4544000E-02 2.6092
7 H4SiO4 0.2496300E-05 0.3661526E-05 0.3519250E+00 -5.6027
8 Ca++ 0.1746940E-04 0.1757405E-04 0.7043248E+00 14.1786
9 Mg++ 0.1764083E-04 0.1777521E-04 0.4321461E+00 14.1828
10 Fe++ 0.9502043E-09 0.2494584E-08 0.1393134E-03 9.9141
11 Na+ 0.1601679E-03 0.1601859E-03 0.3682601E+01 5.6773
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7152617E-03 -.3572567E-04 -.6795360E-03 0.0000000E+00
2 H2O 0.5550754E+02 0.5550740E+02 0.1317886E-03 0.0000000E+00
3 Cl- 0.1380005E-03 0.1380005E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2611291E-04 0.2197612E-04 0.4136791E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3824727E-06 0.1373966E-06 -.5198692E-06 0.0000000E+00
7 H4SiO4 0.2119008E-03 0.3661468E-05 0.2082393E-03 0.0000000E+00
8 Ca++ 0.1757377E-04 0.1757377E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3301339E-03 0.1777493E-04 0.3123590E-03 0.0000000E+00
10 Fe++ 0.3128836E-04 0.2494544E-08 0.3128586E-04 0.0000000E+00
11 Na+ 0.1601834E-03 0.1601834E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.1355E-19 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0290000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1474E-04 -4.832 0.2354E-02 -2.628 7.491 0.4461E-03
lizardite 0.1041E-03 -3.982 0.2885E-01 -1.540 91.82 0.1108E-01
pyrite 0.1808E-05 -5.743 0.2170E-03 -3.664 0.6905 0.4329E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.031423 g Volume = 0.011574 cm3
Porosity: 98.8559% V(tot) - V(min): 0.10000E+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: 0.0290000 g log = -1.5376
Original solution: 999.9992902 g
Original solution / Rock added: 34482.73 (Water/Rock Ratio), log = 4.5376
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9929E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.7305E-05 1.0005 0.2284E-06 0.2282E-06
CH4,gas 0.2465E-08 1.0008 0.7709E-10 0.7703E-10
H2,gas 0.8206E-05 1.0000 0.2564E-06 0.2564E-06
H2S,gas 0.1099E-06 0.9998 0.3433E-08 0.3434E-08
S2,gas 0.2235E-27 1.0000 0.6982E-29 0.6982E-29
CO,gas 0.5827E-15 1.0000 0.1821E-16 0.1821E-16
SO3,gas 0.8935E-46 1.0000 0.2792E-47 0.2792E-47
O2,gas 0.7087E-02 1.0000 0.2214E-03 0.2214E-03
SO2,gas 0.3195E-23 1.0000 0.9983E-25 0.9983E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
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 -14.45 -7.64 -2.547 0.10425E+05 -6.641
3 CH4,gas 3.97 -7.14 -11.11 -2.778 0.15161E+05 -10.113
4 H2,gas 9.42 1.83 -7.59 -4.338 0.10356E+05 -6.591
5 H2S,gas -6.90 -16.37 -9.46 -4.732 0.12912E+05 -8.464
6 S2,gas -6.24 -36.39 -30.16 -4.639 0.41141E+05 -29.156
7 CO,gas 5.11 -12.63 -17.74 -5.458 0.24202E+05 -16.740
8 SO3,gas 24.88 -23.68 -48.55 -12.139 0.66242E+05 -47.554
9 O2,gas 66.26 -3.65 -69.91 -46.608 0.95381E+05 -68.913
10 SO2,gas 4.15 -21.85 -26.00 -6.934 0.35472E+05 -25.001
11 HCl,gas 7.30 -13.37 -20.67 -10.334 0.28197E+05 -20.668
19 ankerite -0.28 -4.82 -4.54 -0.756 0.61913E+04
22 aragonite 2.03 -0.28 -2.30 -0.768 0.31439E+04
23 brucite 16.44 14.18 -2.25 -0.451 0.30756E+04
24 calcite 1.87 -0.28 -2.15 -0.715 0.29266E+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
29 coesite -3.00 -5.60 -2.60 -0.867 0.35484E+04
31 cristobalite -3.11 -5.60 -2.49 -0.831 0.33996E+04
35 diopside 21.68 17.16 -4.52 -0.452 0.61719E+04
37 dolomite,ordered 3.05 -0.55 -3.59 -0.599 0.49038E+04
46 greenalite 22.57 18.54 -4.03 -0.336 0.55037E+04
55 magnesite 2.40 -0.27 -2.67 -0.891 0.36454E+04
56 magnetite 28.64 27.91 -0.73 -0.059 0.98935E+03
59 magnesioferrite 36.36 32.18 -4.18 -0.341 0.57007E+04
70 pyrrhotite -3.74 -6.45 -2.71 -0.904 0.36983E+04
71 pyrrhotiteFe0.875 -6.07 -7.92 -1.85 -0.682 0.25303E+04
72 quartz -3.75 -5.60 -1.85 -0.618 0.25292E+04
77 siderite -1.76 -4.54 -2.78 -0.928 0.37964E+04
81 talc 23.39 20.14 -3.26 -0.192 0.44431E+04
85 tridymite -3.25 -5.60 -2.35 -0.783 0.32031E+04
88 troilite-low -4.00 -6.45 -2.45 -0.817 0.33422E+04
92 wollastonite 13.43 8.58 -4.86 -0.971 0.66245E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.60 -2.09 -0.696 0.28485E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67101E+04
105 dolomite,disordered 4.07 -0.55 -4.61 -0.769 0.62951E+04
106 ferrous-oxide 13.53 9.91 -3.62 -0.905 0.49390E+04
110 silica-amorphous -2.46 -5.60 -3.14 -1.047 0.42850E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0290000 g
New total amount of reactant added: 0.0300000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0300000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2705182E-03 Osmotic coef. = 0.9914
True ionic strength = .2898074E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.32997E-09 -9.4815 0.31792E-09 -9.4977 0.96347E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8764 0.96333E+00 -0.0162
4 SO4-- 0.21814E-04 -4.6613 0.19825E-04 -4.7028 0.90884E+00 -0.0415
5 HCO3- 0.11209E-04 -4.9504 0.10798E-04 -4.9667 0.96334E+00 -0.0162
6 HS- 0.14016E-06 -6.8534 0.13502E-06 -6.8696 0.96333E+00 -0.0162
7 H4SiO4 0.23317E-05 -5.6323 0.23317E-05 -5.6323 0.10000E+01 0.0000
8 Ca++ 0.17575E-04 -4.7551 0.15971E-04 -4.7967 0.90874E+00 -0.0416
9 Mg++ 0.17732E-04 -4.7512 0.16113E-04 -4.7928 0.90869E+00 -0.0416
10 Fe++ 0.91829E-09 -9.0370 0.83445E-09 -9.0786 0.90870E+00 -0.0416
11 Na+ 0.16017E-03 -3.7954 0.15430E-03 -3.8116 0.96332E+00 -0.0162
12 HSiO3- 0.10991E-05 -5.9590 0.10588E-05 -5.9752 0.96333E+00 -0.0162
13 Ca(HSiO3)+ 0.17923E-09 -9.7466 0.17267E-09 -9.7628 0.96335E+00 -0.0162
14 Mg(HSiO3)+ 0.32157E-09 -9.4927 0.30978E-09 -9.5089 0.96335E+00 -0.0162
15 NaHSiO3,aq 0.11041E-07 -7.9570 0.11041E-07 -7.9570 0.10000E+01 0.0000
16 CH4,aq 0.94553E-13 -13.0243 0.94547E-13 -13.0244 0.99994E+00 0.0000
21 CO,aq 0.17492E-19 -19.7571 0.17492E-19 -19.7571 0.10000E+01 0.0000
22 CO2,aq 0.75197E-08 -8.1238 0.75192E-08 -8.1238 0.99994E+00 0.0000
23 CO3-2 0.17711E-05 -5.7518 0.16096E-05 -5.7933 0.90881E+00 -0.0415
24 CaCO3,aq 0.54433E-07 -7.2641 0.54433E-07 -7.2641 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19893E-08 -8.7013 0.19164E-08 -8.7175 0.96335E+00 -0.0162
26 CaCl+ 0.11221E-08 -8.9500 0.10809E-08 -8.9662 0.96335E+00 -0.0162
27 CaCl2,aq 0.63723E-13 -13.1957 0.63723E-13 -13.1957 0.10000E+01 0.0000
28 CaOH+ 0.76394E-08 -8.1169 0.73593E-08 -8.1332 0.96335E+00 -0.0162
29 CaSO4,aq 0.40753E-07 -7.3898 0.40753E-07 -7.3898 0.10000E+01 0.0000
30 HCl,aq 0.82890E-14 -14.0815 0.82890E-14 -14.0815 0.10000E+01 0.0000
35 FeCl+ 0.79448E-13 -13.0999 0.76535E-13 -13.1161 0.96335E+00 -0.0162
38 FeO,aq 0.32594E-10 -10.4869 0.32594E-10 -10.4869 0.10000E+01 0.0000
39 FeOH+ 0.13257E-08 -8.8775 0.12771E-08 -8.8938 0.96335E+00 -0.0162
40 HFeO2- 0.16911E-09 -9.7718 0.16291E-09 -9.7881 0.96333E+00 -0.0162
41 FeO+ 0.11849E-14 -14.9263 0.11414E-14 -14.9425 0.96335E+00 -0.0162
43 FeO2- 0.12432E-11 -11.9055 0.11976E-11 -11.9217 0.96333E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.20163E-09 -9.6954 0.20162E-09 -9.6955 0.99994E+00 0.0000
46 MgCO3,aq 0.24631E-07 -7.6085 0.24631E-07 -7.6085 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19568E-08 -8.7085 0.18851E-08 -8.7247 0.96335E+00 -0.0162
48 MgCl+ 0.16258E-08 -8.7889 0.15663E-08 -8.8051 0.96335E+00 -0.0162
49 MgOH+ 0.10912E-06 -6.9621 0.10512E-06 -6.9783 0.96335E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.30438E-08 -8.5166 0.30438E-08 -8.5166 0.10000E+01 0.0000
53 OH- 0.33299E-04 -4.4776 0.32077E-04 -4.4938 0.96332E+00 -0.0162
56 H2S,aq 0.41534E-09 -9.3816 0.41532E-09 -9.3816 0.99994E+00 0.0000
57 S2-2 0.14375E-16 -16.8424 0.13064E-16 -16.8839 0.90881E+00 -0.0415
63 SO3-2 0.13456E-14 -14.8711 0.12232E-14 -14.9125 0.90901E+00 -0.0414
64 HSO3- 0.63995E-17 -17.1939 0.61649E-17 -17.2101 0.96333E+00 -0.0162
65 HSO4- 0.61867E-12 -12.2085 0.59600E-12 -12.2248 0.96336E+00 -0.0162
67 S2O3-2 0.55859E-16 -16.2529 0.50765E-16 -16.2944 0.90881E+00 -0.0415
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3299709E-09 -.3637294E-04 -.3666133E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000
3 Cl- 0.1379974E-03 0.1380036E-03 0.4892586E+01 5.6213
4 SO4-- 0.2181398E-04 0.2185468E-04 0.2099372E+01 14.2926
5 HCO3- 0.1120861E-04 0.1307021E-04 0.7974985E+00 4.5310
6 HS- 0.1401584E-06 0.1406239E-06 0.4650661E-02 2.6281
7 H4SiO4 0.2331714E-05 0.3442324E-05 0.3308566E+00 -5.6323
8 Ca++ 0.1757493E-04 0.1768104E-04 0.7086128E+00 14.1987
9 Mg++ 0.1773231E-04 0.1786996E-04 0.4344496E+00 14.2026
10 Fe++ 0.9182883E-09 0.2448549E-08 0.1367426E-03 9.9168
11 Na+ 0.1601723E-03 0.1601898E-03 0.3682690E+01 5.6860
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7403755E-03 -.3637236E-04 -.7040032E-03 0.0000000E+00
2 H2O 0.5550753E+02 0.5550740E+02 0.1365043E-03 0.0000000E+00
3 Cl- 0.1380014E-03 0.1380014E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2613389E-04 0.2185434E-04 0.4279557E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.3956614E-06 0.1406217E-06 -.5362830E-06 0.0000000E+00
7 H4SiO4 0.2192077E-03 0.3442269E-05 0.2157655E-03 0.0000000E+00
8 Ca++ 0.1768076E-04 0.1768076E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3415179E-03 0.1786968E-04 0.3236482E-03 0.0000000E+00
10 Fe++ 0.3236727E-04 0.2448510E-08 0.3236482E-04 0.0000000E+00
11 Na+ 0.1601873E-03 0.1601873E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0300000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1525E-04 -4.817 0.2435E-02 -2.614 7.479 0.4615E-03
lizardite 0.1079E-03 -3.967 0.2990E-01 -1.524 91.83 0.1148E-01
pyrite 0.1872E-05 -5.728 0.2246E-03 -3.649 0.6898 0.4480E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.032555 g Volume = 0.011991 cm3
Porosity: 98.8151% V(tot) - V(min): 0.10000E+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: 0.0300000 g log = -1.5229
Original solution: 999.9992902 g
Original solution / Rock added: 33333.31 (Water/Rock Ratio), log = 4.5229
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9931E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.7140E-05 1.0005 0.2232E-06 0.2230E-06
CH4,gas 0.2531E-08 1.0008 0.7912E-10 0.7906E-10
H2,gas 0.8309E-05 1.0000 0.2596E-06 0.2596E-06
H2S,gas 0.1103E-06 0.9998 0.3444E-08 0.3445E-08
S2,gas 0.2194E-27 1.0000 0.6855E-29 0.6855E-29
CO,gas 0.5765E-15 1.0000 0.1801E-16 0.1801E-16
SO3,gas 0.8535E-46 1.0000 0.2666E-47 0.2666E-47
O2,gas 0.6916E-02 1.0000 0.2161E-03 0.2161E-03
SO2,gas 0.3090E-23 1.0000 0.9652E-25 0.9652E-25
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
49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
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 -14.46 -7.65 -2.550 0.10439E+05 -6.651
3 CH4,gas 3.97 -7.13 -11.10 -2.775 0.15146E+05 -10.102
4 H2,gas 9.42 1.83 -7.59 -4.335 0.10349E+05 -6.586
5 H2S,gas -6.90 -16.37 -9.46 -4.731 0.12910E+05 -8.463
6 S2,gas -6.24 -36.40 -30.16 -4.641 0.41152E+05 -29.164
7 CO,gas 5.11 -12.63 -17.74 -5.460 0.24209E+05 -16.744
8 SO3,gas 24.88 -23.70 -48.57 -12.144 0.66269E+05 -47.574
9 O2,gas 66.26 -3.67 -69.92 -46.616 0.95395E+05 -68.923
10 SO2,gas 4.15 -21.87 -26.02 -6.937 0.35492E+05 -25.015
11 HCl,gas 7.30 -13.37 -20.68 -10.338 0.28209E+05 -20.677
19 ankerite -0.28 -4.81 -4.54 -0.756 0.61876E+04
22 aragonite 2.03 -0.27 -2.29 -0.765 0.31301E+04
23 brucite 16.44 14.20 -2.23 -0.447 0.30486E+04
24 calcite 1.87 -0.27 -2.14 -0.712 0.29129E+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
29 coesite -3.00 -5.63 -2.63 -0.877 0.35888E+04
31 cristobalite -3.11 -5.63 -2.52 -0.840 0.34400E+04
35 diopside 21.68 17.14 -4.54 -0.454 0.61983E+04
37 dolomite,ordered 3.05 -0.53 -3.57 -0.596 0.48768E+04
46 greenalite 22.57 18.49 -4.09 -0.340 0.55737E+04
55 magnesite 2.40 -0.26 -2.66 -0.887 0.36321E+04
56 magnetite 28.64 27.92 -0.72 -0.059 0.98572E+03
59 magnesioferrite 36.36 32.20 -4.16 -0.339 0.56738E+04
70 pyrrhotite -3.74 -6.45 -2.71 -0.902 0.36929E+04
71 pyrrhotiteFe0.875 -6.07 -7.92 -1.85 -0.681 0.25262E+04
72 quartz -3.75 -5.63 -1.88 -0.628 0.25696E+04
77 siderite -1.76 -4.55 -2.79 -0.930 0.38064E+04
81 talc 23.39 20.08 -3.32 -0.195 0.45239E+04
85 tridymite -3.25 -5.63 -2.38 -0.792 0.32435E+04
88 troilite-low -4.00 -6.45 -2.45 -0.815 0.33368E+04
92 wollastonite 13.43 8.57 -4.87 -0.973 0.66374E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.63 -2.12 -0.706 0.28889E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67099E+04
105 dolomite,disordered 4.07 -0.53 -4.59 -0.766 0.62681E+04
106 ferrous-oxide 13.53 9.92 -3.62 -0.904 0.49354E+04
110 silica-amorphous -2.46 -5.63 -3.17 -1.057 0.43254E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0300000 g
New total amount of reactant added: 0.0310000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3001E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0310000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2707066E-03 Osmotic coef. = 0.9914
True ionic strength = .2903512E-03
Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.32330E-09 -9.4904 0.31149E-09 -9.5066 0.96345E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8764 0.96331E+00 -0.0162
4 SO4-- 0.21692E-04 -4.6637 0.19713E-04 -4.7052 0.90878E+00 -0.0415
5 HCO3- 0.11176E-04 -4.9517 0.10766E-04 -4.9680 0.96333E+00 -0.0162
6 HS- 0.14350E-06 -6.8432 0.13823E-06 -6.8594 0.96331E+00 -0.0162
7 H4SiO4 0.21742E-05 -5.6627 0.21742E-05 -5.6627 0.10000E+01 0.0000
8 Ca++ 0.17680E-04 -4.7525 0.16066E-04 -4.7941 0.90867E+00 -0.0416
9 Mg++ 0.17836E-04 -4.7487 0.16206E-04 -4.7903 0.90862E+00 -0.0416
10 Fe++ 0.88707E-09 -9.0520 0.80602E-09 -9.0937 0.90863E+00 -0.0416
11 Na+ 0.16018E-03 -3.7954 0.15430E-03 -3.8116 0.96330E+00 -0.0162
12 HSiO3- 0.10460E-05 -5.9805 0.10076E-05 -5.9967 0.96331E+00 -0.0162
13 Ca(HSiO3)+ 0.17160E-09 -9.7655 0.16530E-09 -9.7817 0.96333E+00 -0.0162
14 Mg(HSiO3)+ 0.30781E-09 -9.5117 0.29652E-09 -9.5279 0.96333E+00 -0.0162
15 NaHSiO3,aq 0.10508E-07 -7.9785 0.10508E-07 -7.9785 0.10000E+01 0.0000
16 CH4,aq 0.97067E-13 -13.0129 0.97061E-13 -13.0130 0.99994E+00 0.0000
21 CO,aq 0.17301E-19 -19.7619 0.17301E-19 -19.7619 0.10000E+01 0.0000
22 CO2,aq 0.73458E-08 -8.1340 0.73453E-08 -8.1340 0.99994E+00 0.0000
23 CO3-2 0.18024E-05 -5.7441 0.16379E-05 -5.7857 0.90875E+00 -0.0416
24 CaCO3,aq 0.55720E-07 -7.2540 0.55720E-07 -7.2540 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.19952E-08 -8.7000 0.19220E-08 -8.7162 0.96333E+00 -0.0162
26 CaCl+ 0.11287E-08 -8.9474 0.10873E-08 -8.9636 0.96333E+00 -0.0162
27 CaCl2,aq 0.64099E-13 -13.1931 0.64099E-13 -13.1931 0.10000E+01 0.0000
28 CaOH+ 0.78435E-08 -8.1055 0.75558E-08 -8.1217 0.96333E+00 -0.0162
29 CaSO4,aq 0.40763E-07 -7.3897 0.40763E-07 -7.3897 0.10000E+01 0.0000
30 HCl,aq 0.81212E-14 -14.0904 0.81212E-14 -14.0904 0.10000E+01 0.0000
35 FeCl+ 0.76741E-13 -13.1150 0.73927E-13 -13.1312 0.96333E+00 -0.0162
38 FeO,aq 0.32797E-10 -10.4842 0.32797E-10 -10.4842 0.10000E+01 0.0000
39 FeOH+ 0.13070E-08 -8.8837 0.12591E-08 -8.8999 0.96333E+00 -0.0162
40 HFeO2- 0.17368E-09 -9.7603 0.16730E-09 -9.7765 0.96331E+00 -0.0162
41 FeO+ 0.11609E-14 -14.9352 0.11184E-14 -14.9514 0.96333E+00 -0.0162
43 FeO2- 0.12689E-11 -11.8966 0.12224E-11 -11.9128 0.96331E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.20415E-09 -9.6900 0.20414E-09 -9.6901 0.99994E+00 0.0000
46 MgCO3,aq 0.25210E-07 -7.5984 0.25210E-07 -7.5984 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19623E-08 -8.7072 0.18903E-08 -8.7235 0.96333E+00 -0.0162
48 MgCl+ 0.16352E-08 -8.7864 0.15753E-08 -8.8026 0.96333E+00 -0.0162
49 MgOH+ 0.11202E-06 -6.9507 0.10791E-06 -6.9669 0.96333E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.31066E-08 -8.5077 0.31066E-08 -8.5077 0.10000E+01 0.0000
53 OH- 0.33987E-04 -4.4687 0.32739E-04 -4.4849 0.96330E+00 -0.0162
56 H2S,aq 0.41663E-09 -9.3802 0.41661E-09 -9.3803 0.99994E+00 0.0000
57 S2-2 0.14883E-16 -16.8273 0.13525E-16 -16.8689 0.90875E+00 -0.0416
63 SO3-2 0.13548E-14 -14.8681 0.12314E-14 -14.9096 0.90894E+00 -0.0415
64 HSO3- 0.63126E-17 -17.1998 0.60810E-17 -17.2160 0.96331E+00 -0.0162
65 HSO4- 0.60274E-12 -12.2199 0.58064E-12 -12.2361 0.96334E+00 -0.0162
67 S2O3-2 0.55719E-16 -16.2540 0.50635E-16 -16.2955 0.90875E+00 -0.0416
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3233024E-09 -.3704390E-04 -.3733761E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000
3 Cl- 0.1379983E-03 0.1380045E-03 0.4892619E+01 5.6302
4 SO4-- 0.2169220E-04 0.2173291E-04 0.2087674E+01 14.3079
5 HCO3- 0.1117558E-04 0.1307021E-04 0.7974986E+00 4.5386
6 HS- 0.1434989E-06 0.1439664E-06 0.4761202E-02 2.6472
7 H4SiO4 0.2174245E-05 0.3231253E-05 0.3105696E+00 -5.6627
8 Ca++ 0.1768041E-04 0.1778804E-04 0.7129009E+00 14.2190
9 Mg++ 0.1783577E-04 0.1797691E-04 0.4370496E+00 14.2228
10 Fe++ 0.8870663E-09 0.2403415E-08 0.1342220E-03 9.9195
11 Na+ 0.1601767E-03 0.1601937E-03 0.3682780E+01 5.6949
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7654894E-03 -.3704331E-04 -.7284461E-03 0.0000000E+00
2 H2O 0.5550753E+02 0.5550739E+02 0.1412160E-03 0.0000000E+00
3 Cl- 0.1380023E-03 0.1380023E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2615487E-04 0.2173256E-04 0.4422316E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4088501E-06 0.1439640E-06 -.5528141E-06 0.0000000E+00
7 H4SiO4 0.2265146E-03 0.3231201E-05 0.2232834E-03 0.0000000E+00
8 Ca++ 0.1778775E-04 0.1778775E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3529018E-03 0.1797662E-04 0.3349252E-03 0.0000000E+00
10 Fe++ 0.3344618E-04 0.2403376E-08 0.3344377E-04 0.0000000E+00
11 Na+ 0.1601911E-03 0.1601911E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0310000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1575E-04 -4.803 0.2516E-02 -2.599 7.469 0.4769E-03
lizardite 0.1116E-03 -3.952 0.3094E-01 -1.510 91.84 0.1189E-01
pyrite 0.1935E-05 -5.713 0.2321E-03 -3.634 0.6891 0.4632E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.033685 g Volume = 0.012408 cm3
Porosity: 98.7744% V(tot) - V(min): 0.99999E+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: 0.0310000 g log = -1.5086
Original solution: 999.9992902 g
Original solution / Rock added: 32258.04 (Water/Rock Ratio), log = 4.5086
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9932E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6976E-05 1.0005 0.2180E-06 0.2179E-06
CH4,gas 0.2598E-08 1.0008 0.8122E-10 0.8116E-10
H2,gas 0.8414E-05 1.0000 0.2628E-06 0.2628E-06
H2S,gas 0.1106E-06 0.9998 0.3454E-08 0.3455E-08
S2,gas 0.2154E-27 1.0000 0.6728E-29 0.6728E-29
CO,gas 0.5703E-15 1.0000 0.1781E-16 0.1781E-16
SO3,gas 0.8148E-46 1.0000 0.2545E-47 0.2545E-47
O2,gas 0.6748E-02 1.0000 0.2108E-03 0.2108E-03
SO2,gas 0.2986E-23 1.0000 0.9328E-25 0.9328E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
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 -14.47 -7.66 -2.554 0.10453E+05 -6.662
3 CH4,gas 3.97 -7.12 -11.09 -2.773 0.15130E+05 -10.090
4 H2,gas 9.42 1.84 -7.58 -4.332 0.10342E+05 -6.580
5 H2S,gas -6.90 -16.37 -9.46 -4.731 0.12908E+05 -8.462
6 S2,gas -6.24 -36.41 -30.17 -4.642 0.41163E+05 -29.172
7 CO,gas 5.11 -12.64 -17.75 -5.461 0.24215E+05 -16.749
8 SO3,gas 24.88 -23.72 -48.59 -12.149 0.66297E+05 -47.594
9 O2,gas 66.26 -3.68 -69.93 -46.623 0.95410E+05 -68.934
10 SO2,gas 4.15 -21.88 -26.03 -6.941 0.35513E+05 -25.030
11 HCl,gas 7.30 -13.38 -20.69 -10.343 0.28221E+05 -20.686
19 ankerite -0.28 -4.81 -4.53 -0.755 0.61839E+04
22 aragonite 2.03 -0.26 -2.28 -0.761 0.31163E+04
23 brucite 16.44 14.22 -2.21 -0.443 0.30210E+04
24 calcite 1.87 -0.26 -2.12 -0.708 0.28990E+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
29 coesite -3.00 -5.66 -2.66 -0.887 0.36302E+04
31 cristobalite -3.11 -5.66 -2.55 -0.851 0.34814E+04
35 diopside 21.68 17.12 -4.56 -0.456 0.62258E+04
37 dolomite,ordered 3.05 -0.51 -3.55 -0.592 0.48492E+04
46 greenalite 22.57 18.43 -4.14 -0.345 0.56455E+04
55 magnesite 2.40 -0.25 -2.65 -0.884 0.36184E+04
56 magnetite 28.64 27.92 -0.72 -0.059 0.98204E+03
59 magnesioferrite 36.36 32.22 -4.14 -0.338 0.56461E+04
70 pyrrhotite -3.74 -6.45 -2.70 -0.901 0.36873E+04
71 pyrrhotiteFe0.875 -6.07 -7.91 -1.85 -0.680 0.25221E+04
72 quartz -3.75 -5.66 -1.91 -0.638 0.26111E+04
77 siderite -1.76 -4.56 -2.80 -0.933 0.38166E+04
81 talc 23.39 20.02 -3.38 -0.199 0.46068E+04
85 tridymite -3.25 -5.66 -2.41 -0.803 0.32850E+04
88 troilite-low -4.00 -6.45 -2.44 -0.814 0.33313E+04
92 wollastonite 13.43 8.56 -4.88 -0.975 0.66511E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.66 -2.15 -0.716 0.29303E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67097E+04
105 dolomite,disordered 4.07 -0.51 -4.57 -0.762 0.62405E+04
106 ferrous-oxide 13.53 9.92 -3.61 -0.904 0.49317E+04
110 silica-amorphous -2.46 -5.66 -3.20 -1.067 0.43669E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0310000 g
New total amount of reactant added: 0.0320000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0320000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2709199E-03 Osmotic coef. = 0.9914
True ionic strength = .2909327E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.31669E-09 -9.4994 0.30511E-09 -9.5155 0.96343E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96329E+00 -0.0162
4 SO4-- 0.21570E-04 -4.6661 0.19601E-04 -4.7077 0.90871E+00 -0.0416
5 HCO3- 0.11142E-04 -4.9531 0.10733E-04 -4.9693 0.96331E+00 -0.0162
6 HS- 0.14696E-06 -6.8328 0.14157E-06 -6.8490 0.96329E+00 -0.0162
7 H4SiO4 0.20240E-05 -5.6938 0.20240E-05 -5.6938 0.10000E+01 0.0000
8 Ca++ 0.17786E-04 -4.7499 0.16160E-04 -4.7915 0.90861E+00 -0.0416
9 Mg++ 0.17952E-04 -4.7459 0.16310E-04 -4.7875 0.90855E+00 -0.0416
10 Fe++ 0.85656E-09 -9.0672 0.77824E-09 -9.1089 0.90857E+00 -0.0416
11 Na+ 0.16018E-03 -3.7954 0.15430E-03 -3.8116 0.96329E+00 -0.0162
12 HSiO3- 0.99409E-06 -6.0026 0.95760E-06 -6.0188 0.96329E+00 -0.0162
13 Ca(HSiO3)+ 0.16404E-09 -9.7851 0.15802E-09 -9.8013 0.96331E+00 -0.0162
14 Mg(HSiO3)+ 0.29440E-09 -9.5311 0.28360E-09 -9.5473 0.96331E+00 -0.0162
15 NaHSiO3,aq 0.99863E-08 -8.0006 0.99863E-08 -8.0006 0.10000E+01 0.0000
16 CH4,aq 0.99669E-13 -13.0014 0.99663E-13 -13.0015 0.99994E+00 0.0000
21 CO,aq 0.17109E-19 -19.7668 0.17109E-19 -19.7668 0.10000E+01 0.0000
22 CO2,aq 0.71734E-08 -8.1443 0.71730E-08 -8.1443 0.99994E+00 0.0000
23 CO3-2 0.18346E-05 -5.7365 0.16670E-05 -5.7781 0.90868E+00 -0.0416
24 CaCO3,aq 0.57045E-07 -7.2438 0.57045E-07 -7.2438 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20009E-08 -8.6988 0.19274E-08 -8.7150 0.96331E+00 -0.0162
26 CaCl+ 0.11354E-08 -8.9449 0.10937E-08 -8.9611 0.96331E+00 -0.0162
27 CaCl2,aq 0.64475E-13 -13.1906 0.64475E-13 -13.1906 0.10000E+01 0.0000
28 CaOH+ 0.80546E-08 -8.0940 0.77591E-08 -8.1102 0.96331E+00 -0.0162
29 CaSO4,aq 0.40769E-07 -7.3897 0.40769E-07 -7.3897 0.10000E+01 0.0000
30 HCl,aq 0.79550E-14 -14.0994 0.79550E-14 -14.0994 0.10000E+01 0.0000
35 FeCl+ 0.74097E-13 -13.1302 0.71378E-13 -13.1464 0.96331E+00 -0.0162
38 FeO,aq 0.33003E-10 -10.4814 0.33003E-10 -10.4814 0.10000E+01 0.0000
39 FeOH+ 0.12883E-08 -8.8900 0.12411E-08 -8.9062 0.96331E+00 -0.0162
40 HFeO2- 0.17842E-09 -9.7485 0.17187E-09 -9.7648 0.96329E+00 -0.0162
41 FeO+ 0.11372E-14 -14.9442 0.10955E-14 -14.9604 0.96331E+00 -0.0162
43 FeO2- 0.12954E-11 -11.8876 0.12479E-11 -11.9038 0.96329E+00 -0.0162
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.20673E-09 -9.6846 0.20672E-09 -9.6846 0.99994E+00 0.0000
46 MgCO3,aq 0.25822E-07 -7.5880 0.25822E-07 -7.5880 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19689E-08 -8.7058 0.18966E-08 -8.7220 0.96331E+00 -0.0162
48 MgCl+ 0.16457E-08 -8.7836 0.15853E-08 -8.7999 0.96331E+00 -0.0162
49 MgOH+ 0.11509E-06 -6.9390 0.11087E-06 -6.9552 0.96331E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.31715E-08 -8.4987 0.31715E-08 -8.4987 0.10000E+01 0.0000
53 OH- 0.34697E-04 -4.4597 0.33423E-04 -4.4760 0.96328E+00 -0.0162
56 H2S,aq 0.41794E-09 -9.3789 0.41792E-09 -9.3789 0.99994E+00 0.0000
57 S2-2 0.15415E-16 -16.8121 0.14007E-16 -16.8536 0.90868E+00 -0.0416
63 SO3-2 0.13642E-14 -14.8651 0.12399E-14 -14.9066 0.90888E+00 -0.0415
64 HSO3- 0.62260E-17 -17.2058 0.59975E-17 -17.2220 0.96329E+00 -0.0162
65 HSO4- 0.58705E-12 -12.2313 0.56552E-12 -12.2475 0.96332E+00 -0.0162
67 S2O3-2 0.55581E-16 -16.2551 0.50505E-16 -16.2967 0.90868E+00 -0.0416
Charge balance for all species = 0.2994E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3166925E-09 -.3773973E-04 -.3803896E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000
3 Cl- 0.1379992E-03 0.1380054E-03 0.4892652E+01 5.6392
4 SO4-- 0.2157042E-04 0.2161114E-04 0.2075977E+01 14.3234
5 HCO3- 0.1114163E-04 0.1307021E-04 0.7974988E+00 4.5463
6 HS- 0.1469598E-06 0.1474292E-06 0.4875724E-02 2.6665
7 H4SiO4 0.2023980E-05 0.3028514E-05 0.2910835E+00 -5.6938
8 Ca++ 0.1778586E-04 0.1789503E-04 0.7171890E+00 14.2395
9 Mg++ 0.1795152E-04 0.1809635E-04 0.4399535E+00 14.2435
10 Fe++ 0.8565554E-09 0.2359219E-08 0.1317538E-03 9.9222
11 Na+ 0.1601810E-03 0.1601976E-03 0.3682870E+01 5.7039
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.7906032E-03 -.3773912E-04 -.7528641E-03 0.0000000E+00
2 H2O 0.5550753E+02 0.5550738E+02 0.1459237E-03 0.0000000E+00
3 Cl- 0.1380032E-03 0.1380032E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2617585E-04 0.2161079E-04 0.4565066E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4220388E-06 0.1474268E-06 -.5694656E-06 0.0000000E+00
7 H4SiO4 0.2338216E-03 0.3028465E-05 0.2307931E-03 0.0000000E+00
8 Ca++ 0.1789474E-04 0.1789474E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3642857E-03 0.1809605E-04 0.3461897E-03 0.0000000E+00
10 Fe++ 0.3452509E-04 0.2359180E-08 0.3452273E-04 0.0000000E+00
11 Na+ 0.1601950E-03 0.1601950E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0320000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1626E-04 -4.789 0.2597E-02 -2.586 7.460 0.4923E-03
lizardite 0.1154E-03 -3.938 0.3198E-01 -1.495 91.85 0.1228E-01
pyrite 0.1998E-05 -5.699 0.2397E-03 -3.620 0.6885 0.4782E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.034814 g Volume = 0.012825 cm3
Porosity: 98.7337% V(tot) - V(min): 0.99998E+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: 0.0320000 g log = -1.4949
Original solution: 999.9992902 g
Original solution / Rock added: 31249.98 (Water/Rock Ratio), log = 4.4948
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9934E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6813E-05 1.0005 0.2129E-06 0.2128E-06
CH4,gas 0.2668E-08 1.0008 0.8340E-10 0.8333E-10
H2,gas 0.8522E-05 1.0000 0.2661E-06 0.2661E-06
H2S,gas 0.1110E-06 0.9998 0.3465E-08 0.3466E-08
S2,gas 0.2114E-27 1.0000 0.6603E-29 0.6603E-29
CO,gas 0.5640E-15 1.0000 0.1761E-16 0.1761E-16
SO3,gas 0.7775E-46 1.0000 0.2428E-47 0.2428E-47
O2,gas 0.6582E-02 1.0000 0.2055E-03 0.2055E-03
SO2,gas 0.2886E-23 1.0000 0.9011E-25 0.9011E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.48 -7.67 -2.557 0.10467E+05 -6.672
3 CH4,gas 3.97 -7.11 -11.08 -2.770 0.15115E+05 -10.079
4 H2,gas 9.42 1.84 -7.57 -4.329 0.10334E+05 -6.575
5 H2S,gas -6.90 -16.36 -9.46 -4.730 0.12906E+05 -8.460
6 S2,gas -6.24 -36.42 -30.18 -4.643 0.41175E+05 -29.180
7 CO,gas 5.11 -12.64 -17.75 -5.463 0.24222E+05 -16.754
8 SO3,gas 24.88 -23.74 -48.61 -12.154 0.66324E+05 -47.615
9 O2,gas 66.26 -3.69 -69.95 -46.630 0.95425E+05 -68.945
10 SO2,gas 4.15 -21.90 -26.05 -6.945 0.35533E+05 -25.045
11 HCl,gas 7.30 -13.39 -20.69 -10.347 0.28233E+05 -20.695
19 ankerite -0.28 -4.81 -4.53 -0.755 0.61803E+04
22 aragonite 2.03 -0.25 -2.27 -0.758 0.31024E+04
23 brucite 16.44 14.24 -2.19 -0.439 0.29927E+04
24 calcite 1.87 -0.25 -2.11 -0.705 0.28851E+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
29 coesite -3.00 -5.69 -2.69 -0.897 0.36727E+04
31 cristobalite -3.11 -5.69 -2.58 -0.861 0.35239E+04
35 diopside 21.68 17.10 -4.58 -0.458 0.62544E+04
37 dolomite,ordered 3.05 -0.49 -3.53 -0.589 0.48210E+04
46 greenalite 22.57 18.38 -4.19 -0.349 0.57192E+04
55 magnesite 2.40 -0.24 -2.64 -0.881 0.36042E+04
56 magnetite 28.64 27.92 -0.72 -0.059 0.97832E+03
59 magnesioferrite 36.36 32.24 -4.12 -0.336 0.56178E+04
70 pyrrhotite -3.74 -6.44 -2.70 -0.900 0.36818E+04
71 pyrrhotiteFe0.875 -6.07 -7.91 -1.85 -0.679 0.25179E+04
72 quartz -3.75 -5.69 -1.94 -0.648 0.26535E+04
77 siderite -1.76 -4.56 -2.81 -0.935 0.38270E+04
81 talc 23.39 19.96 -3.44 -0.202 0.46917E+04
85 tridymite -3.25 -5.69 -2.44 -0.813 0.33274E+04
88 troilite-low -4.00 -6.44 -2.44 -0.813 0.33257E+04
92 wollastonite 13.43 8.55 -4.89 -0.977 0.66656E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.69 -2.18 -0.726 0.29727E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04
105 dolomite,disordered 4.07 -0.49 -4.55 -0.759 0.62123E+04
106 ferrous-oxide 13.53 9.92 -3.61 -0.903 0.49280E+04
110 silica-amorphous -2.46 -5.69 -3.23 -1.077 0.44093E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0320000 g
New total amount of reactant added: 0.0330000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0330000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2711589E-03 Osmotic coef. = 0.9914
True ionic strength = .2915528E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.31015E-09 -9.5084 0.29880E-09 -9.5246 0.96341E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96327E+00 -0.0163
4 SO4-- 0.21449E-04 -4.6686 0.19489E-04 -4.7102 0.90863E+00 -0.0416
5 HCO3- 0.11107E-04 -4.9544 0.10699E-04 -4.9707 0.96329E+00 -0.0162
6 HS- 0.15054E-06 -6.8223 0.14501E-06 -6.8386 0.96327E+00 -0.0163
7 H4SiO4 0.18810E-05 -5.7256 0.18810E-05 -5.7256 0.10000E+01 0.0000
8 Ca++ 0.17891E-04 -4.7474 0.16255E-04 -4.7890 0.90853E+00 -0.0417
9 Mg++ 0.18080E-04 -4.7428 0.16425E-04 -4.7845 0.90848E+00 -0.0417
10 Fe++ 0.82677E-09 -9.0826 0.75112E-09 -9.1243 0.90849E+00 -0.0417
11 Na+ 0.16019E-03 -3.7954 0.15430E-03 -3.8116 0.96327E+00 -0.0163
12 HSiO3- 0.94339E-06 -6.0253 0.90874E-06 -6.0416 0.96327E+00 -0.0163
13 Ca(HSiO3)+ 0.15658E-09 -9.8053 0.15083E-09 -9.8215 0.96329E+00 -0.0162
14 Mg(HSiO3)+ 0.28136E-09 -9.5507 0.27103E-09 -9.5670 0.96329E+00 -0.0162
15 NaHSiO3,aq 0.94768E-08 -8.0233 0.94768E-08 -8.0233 0.10000E+01 0.0000
16 CH4,aq 0.10236E-12 -12.9899 0.10236E-12 -12.9899 0.99994E+00 0.0000
21 CO,aq 0.16915E-19 -19.7717 0.16915E-19 -19.7717 0.10000E+01 0.0000
22 CO2,aq 0.70029E-08 -8.1547 0.70025E-08 -8.1547 0.99994E+00 0.0000
23 CO3-2 0.18676E-05 -5.7287 0.16969E-05 -5.7703 0.90861E+00 -0.0416
24 CaCO3,aq 0.58406E-07 -7.2335 0.58406E-07 -7.2335 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20063E-08 -8.6976 0.19326E-08 -8.7139 0.96329E+00 -0.0162
26 CaCl+ 0.11420E-08 -8.9423 0.11001E-08 -8.9586 0.96329E+00 -0.0162
27 CaCl2,aq 0.64850E-13 -13.1881 0.64850E-13 -13.1881 0.10000E+01 0.0000
28 CaOH+ 0.82730E-08 -8.0823 0.79693E-08 -8.0986 0.96329E+00 -0.0162
29 CaSO4,aq 0.40773E-07 -7.3896 0.40773E-07 -7.3896 0.10000E+01 0.0000
30 HCl,aq 0.77903E-14 -14.1084 0.77903E-14 -14.1084 0.10000E+01 0.0000
35 FeCl+ 0.71515E-13 -13.1456 0.68890E-13 -13.1618 0.96329E+00 -0.0162
38 FeO,aq 0.33213E-10 -10.4787 0.33213E-10 -10.4787 0.10000E+01 0.0000
39 FeOH+ 0.12697E-08 -8.8963 0.12231E-08 -8.9125 0.96329E+00 -0.0162
40 HFeO2- 0.18335E-09 -9.7367 0.17662E-09 -9.7530 0.96327E+00 -0.0163
41 FeO+ 0.11137E-14 -14.9532 0.10728E-14 -14.9695 0.96329E+00 -0.0162
43 FeO2- 0.13228E-11 -11.8785 0.12743E-11 -11.8947 0.96327E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.20937E-09 -9.6791 0.20935E-09 -9.6791 0.99994E+00 0.0000
46 MgCO3,aq 0.26471E-07 -7.5772 0.26471E-07 -7.5772 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19766E-08 -8.7041 0.19040E-08 -8.7203 0.96329E+00 -0.0162
48 MgCl+ 0.16574E-08 -8.7806 0.15965E-08 -8.7968 0.96329E+00 -0.0162
49 MgOH+ 0.11836E-06 -6.9268 0.11401E-06 -6.9431 0.96329E+00 -0.0162
50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.32386E-08 -8.4896 0.32386E-08 -8.4896 0.10000E+01 0.0000
53 OH- 0.35431E-04 -4.4506 0.34129E-04 -4.4669 0.96326E+00 -0.0163
56 H2S,aq 0.41927E-09 -9.3775 0.41924E-09 -9.3775 0.99994E+00 0.0000
57 S2-2 0.15973E-16 -16.7966 0.14513E-16 -16.8382 0.90861E+00 -0.0416
63 SO3-2 0.13738E-14 -14.8621 0.12485E-14 -14.9036 0.90880E+00 -0.0415
64 HSO3- 0.61398E-17 -17.2118 0.59143E-17 -17.2281 0.96327E+00 -0.0163
65 HSO4- 0.57163E-12 -12.2429 0.55065E-12 -12.2591 0.96330E+00 -0.0162
67 S2O3-2 0.55442E-16 -16.2562 0.50375E-16 -16.2978 0.90861E+00 -0.0416
Charge balance for all species = 0.2994E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3101470E-09 -.3846094E-04 -.3876589E-01 0.0000
2 H2O 0.1000000E+01 0.5550828E+02 0.9999872E+06 0.0000
3 Cl- 0.1380001E-03 0.1380064E-03 0.4892685E+01 5.6482
4 SO4-- 0.2144866E-04 0.2148938E-04 0.2064281E+01 14.3390
5 HCO3- 0.1110677E-04 0.1307021E-04 0.7974989E+00 4.5540
6 HS- 0.1505439E-06 0.1510153E-06 0.4994320E-02 2.6860
7 H4SiO4 0.1880978E-05 0.2834281E-05 0.2724150E+00 -5.7256
8 Ca++ 0.1789127E-04 0.1800202E-04 0.7214770E+00 14.2602
9 Mg++ 0.1807981E-04 0.1822855E-04 0.4431675E+00 14.2647
10 Fe++ 0.8267732E-09 0.2316000E-08 0.1293402E-03 9.9249
11 Na+ 0.1601854E-03 0.1602015E-03 0.3682959E+01 5.7130
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8157171E-03 -.3846032E-04 -.7772568E-03 0.0000000E+00
2 H2O 0.5550753E+02 0.5550738E+02 0.1506272E-03 0.0000000E+00
3 Cl- 0.1380041E-03 0.1380041E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2619684E-04 0.2148903E-04 0.4707808E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4352275E-06 0.1510128E-06 -.5862403E-06 0.0000000E+00
7 H4SiO4 0.2411285E-03 0.2834235E-05 0.2382943E-03 0.0000000E+00
8 Ca++ 0.1800173E-04 0.1800173E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3756696E-03 0.1822825E-04 0.3574414E-03 0.0000000E+00
10 Fe++ 0.3560400E-04 0.2315963E-08 0.3560168E-04 0.0000000E+00
11 Na+ 0.1601989E-03 0.1601989E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0330000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1677E-04 -4.775 0.2678E-02 -2.572 7.452 0.5076E-03
lizardite 0.1191E-03 -3.924 0.3302E-01 -1.481 91.86 0.1268E-01
pyrite 0.2061E-05 -5.686 0.2473E-03 -3.607 0.6879 0.4933E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.035942 g Volume = 0.013241 cm3
Porosity: 98.6931% V(tot) - V(min): 0.99996E+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: 0.0330000 g log = -1.4815
Original solution: 999.9992902 g
Original solution / Rock added: 30303.01 (Water/Rock Ratio), log = 4.4815
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9936E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6652E-05 1.0005 0.2078E-06 0.2077E-06
CH4,gas 0.2741E-08 1.0008 0.8565E-10 0.8559E-10
H2,gas 0.8632E-05 1.0000 0.2695E-06 0.2695E-06
H2S,gas 0.1114E-06 0.9998 0.3476E-08 0.3477E-08
S2,gas 0.2075E-27 1.0000 0.6478E-29 0.6478E-29
CO,gas 0.5578E-15 1.0000 0.1742E-16 0.1742E-16
SO3,gas 0.7415E-46 1.0000 0.2315E-47 0.2315E-47
O2,gas 0.6418E-02 1.0000 0.2004E-03 0.2004E-03
SO2,gas 0.2787E-23 1.0000 0.8703E-25 0.8703E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.14541E-10
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
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 -14.50 -7.68 -2.561 0.10481E+05 -6.682
3 CH4,gas 3.97 -7.10 -11.07 -2.767 0.15099E+05 -10.067
4 H2,gas 9.42 1.85 -7.57 -4.325 0.10327E+05 -6.569
5 H2S,gas -6.90 -16.36 -9.46 -4.729 0.12905E+05 -8.459
6 S2,gas -6.24 -36.42 -30.19 -4.644 0.41186E+05 -29.189
7 CO,gas 5.11 -12.65 -17.76 -5.464 0.24228E+05 -16.759
8 SO3,gas 24.88 -23.76 -48.64 -12.159 0.66353E+05 -47.635
9 O2,gas 66.26 -3.70 -69.96 -46.637 0.95440E+05 -68.956
10 SO2,gas 4.15 -21.91 -26.06 -6.949 0.35554E+05 -25.060
11 HCl,gas 7.30 -13.40 -20.70 -10.352 0.28246E+05 -20.704
19 ankerite -0.28 -4.81 -4.53 -0.755 0.61769E+04
22 aragonite 2.03 -0.24 -2.26 -0.755 0.30884E+04
23 brucite 16.44 14.26 -2.17 -0.434 0.29638E+04
24 calcite 1.87 -0.24 -2.10 -0.701 0.28711E+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
29 coesite -3.00 -5.73 -2.72 -0.908 0.37161E+04
31 cristobalite -3.11 -5.73 -2.61 -0.872 0.35673E+04
35 diopside 21.68 17.07 -4.61 -0.461 0.62841E+04
37 dolomite,ordered 3.05 -0.47 -3.51 -0.585 0.47924E+04
46 greenalite 22.57 18.32 -4.25 -0.354 0.57948E+04
55 magnesite 2.40 -0.23 -2.63 -0.877 0.35895E+04
56 magnetite 28.64 27.93 -0.71 -0.058 0.97457E+03
59 magnesioferrite 36.36 32.27 -4.10 -0.334 0.55889E+04
70 pyrrhotite -3.74 -6.44 -2.69 -0.898 0.36761E+04
71 pyrrhotiteFe0.875 -6.07 -7.91 -1.84 -0.678 0.25136E+04
72 quartz -3.75 -5.73 -1.98 -0.659 0.26969E+04
77 siderite -1.76 -4.57 -2.81 -0.938 0.38375E+04
81 talc 23.39 19.89 -3.50 -0.206 0.47785E+04
85 tridymite -3.25 -5.73 -2.47 -0.824 0.33708E+04
88 troilite-low -4.00 -6.44 -2.43 -0.811 0.33201E+04
92 wollastonite 13.43 8.53 -4.90 -0.979 0.66808E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.73 -2.21 -0.737 0.30162E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04
105 dolomite,disordered 4.07 -0.47 -4.53 -0.755 0.61837E+04
106 ferrous-oxide 13.53 9.92 -3.61 -0.902 0.49242E+04
110 silica-amorphous -2.46 -5.73 -3.26 -1.088 0.44527E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0330000 g
New total amount of reactant added: 0.0340000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3002E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0340000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2714239E-03 Osmotic coef. = 0.9914
True ionic strength = .2922119E-03
Chg. balance for total moles = 0.3002E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.30367E-09 -9.5176 0.29255E-09 -9.5338 0.96339E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96325E+00 -0.0163
4 SO4-- 0.21327E-04 -4.6711 0.19377E-04 -4.7127 0.90856E+00 -0.0416
5 HCO3- 0.11071E-04 -4.9558 0.10664E-04 -4.9721 0.96327E+00 -0.0163
6 HS- 0.15425E-06 -6.8118 0.14859E-06 -6.8280 0.96325E+00 -0.0163
7 H4SiO4 0.17453E-05 -5.7581 0.17453E-05 -5.7581 0.10000E+01 0.0000
8 Ca++ 0.17997E-04 -4.7448 0.16349E-04 -4.7865 0.90845E+00 -0.0417
9 Mg++ 0.18221E-04 -4.7394 0.16552E-04 -4.7812 0.90840E+00 -0.0417
10 Fe++ 0.79774E-09 -9.0981 0.72468E-09 -9.1399 0.90841E+00 -0.0417
11 Na+ 0.16019E-03 -3.7954 0.15430E-03 -3.8116 0.96325E+00 -0.0163
12 HSiO3- 0.89403E-06 -6.0486 0.86117E-06 -6.0649 0.96325E+00 -0.0163
13 Ca(HSiO3)+ 0.14925E-09 -9.8261 0.14377E-09 -9.8423 0.96327E+00 -0.0163
14 Mg(HSiO3)+ 0.26870E-09 -9.5707 0.25883E-09 -9.5870 0.96327E+00 -0.0163
15 NaHSiO3,aq 0.89808E-08 -8.0467 0.89808E-08 -8.0467 0.10000E+01 0.0000
16 CH4,aq 0.10515E-12 -12.9782 0.10514E-12 -12.9782 0.99994E+00 0.0000
21 CO,aq 0.16721E-19 -19.7767 0.16721E-19 -19.7767 0.10000E+01 0.0000
22 CO2,aq 0.68343E-08 -8.1653 0.68339E-08 -8.1653 0.99994E+00 0.0000
23 CO3-2 0.19014E-05 -5.7209 0.17275E-05 -5.7626 0.90853E+00 -0.0417
24 CaCO3,aq 0.59804E-07 -7.2233 0.59804E-07 -7.2233 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20114E-08 -8.6965 0.19375E-08 -8.7128 0.96327E+00 -0.0163
26 CaCl+ 0.11486E-08 -8.9398 0.11065E-08 -8.9561 0.96327E+00 -0.0163
27 CaCl2,aq 0.65225E-13 -13.1856 0.65225E-13 -13.1856 0.10000E+01 0.0000
28 CaOH+ 0.84988E-08 -8.0706 0.81866E-08 -8.0869 0.96327E+00 -0.0163
29 CaSO4,aq 0.40773E-07 -7.3896 0.40773E-07 -7.3896 0.10000E+01 0.0000
30 HCl,aq 0.76274E-14 -14.1176 0.76274E-14 -14.1176 0.10000E+01 0.0000
35 FeCl+ 0.68998E-13 -13.1612 0.66464E-13 -13.1774 0.96327E+00 -0.0163
38 FeO,aq 0.33427E-10 -10.4759 0.33427E-10 -10.4759 0.10000E+01 0.0000
39 FeOH+ 0.12512E-08 -8.9027 0.12053E-08 -8.9189 0.96327E+00 -0.0163
40 HFeO2- 0.18847E-09 -9.7247 0.18155E-09 -9.7410 0.96325E+00 -0.0163
41 FeO+ 0.10904E-14 -14.9624 0.10504E-14 -14.9786 0.96327E+00 -0.0163
43 FeO2- 0.13511E-11 -11.8693 0.13015E-11 -11.8856 0.96325E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.21206E-09 -9.6735 0.21205E-09 -9.6736 0.99994E+00 0.0000
46 MgCO3,aq 0.27156E-07 -7.5661 0.27156E-07 -7.5661 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19854E-08 -8.7021 0.19125E-08 -8.7184 0.96327E+00 -0.0163
48 MgCl+ 0.16702E-08 -8.7772 0.16088E-08 -8.7935 0.96327E+00 -0.0163
49 MgOH+ 0.12182E-06 -6.9143 0.11734E-06 -6.9305 0.96327E+00 -0.0163
50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.33077E-08 -8.4805 0.33077E-08 -8.4805 0.10000E+01 0.0000
53 OH- 0.36188E-04 -4.4414 0.34858E-04 -4.4577 0.96324E+00 -0.0163
56 H2S,aq 0.42061E-09 -9.3761 0.42059E-09 -9.3761 0.99994E+00 0.0000
57 S2-2 0.16557E-16 -16.7810 0.15043E-16 -16.8227 0.90853E+00 -0.0417
63 SO3-2 0.13836E-14 -14.8590 0.12573E-14 -14.9006 0.90873E+00 -0.0416
64 HSO3- 0.60540E-17 -17.2180 0.58315E-17 -17.2342 0.96325E+00 -0.0163
65 HSO4- 0.55647E-12 -12.2546 0.53604E-12 -12.2708 0.96328E+00 -0.0162
67 S2O3-2 0.55304E-16 -16.2572 0.50246E-16 -16.2989 0.90853E+00 -0.0417
Charge balance for all species = 0.2991E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.3036720E-09 -.3920795E-04 -.3951882E-01 0.0000
2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000
3 Cl- 0.1380011E-03 0.1380073E-03 0.4892718E+01 5.6574
4 SO4-- 0.2132691E-04 0.2136763E-04 0.2052585E+01 14.3549
5 HCO3- 0.1107101E-04 0.1307022E-04 0.7974990E+00 4.5617
6 HS- 0.1542535E-06 0.1547268E-06 0.5117068E-02 2.7058
7 H4SiO4 0.1745268E-05 0.2648694E-05 0.2545774E+00 -5.7581
8 Ca++ 0.1799663E-04 0.1810902E-04 0.7257651E+00 14.2811
9 Mg++ 0.1822082E-04 0.1837372E-04 0.4466969E+00 14.2864
10 Fe++ 0.7977376E-09 0.2273801E-08 0.1269835E-03 9.9277
11 Na+ 0.1601897E-03 0.1602054E-03 0.3683049E+01 5.7222
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8408309E-03 -.3920730E-04 -.8016236E-03 0.0000000E+00
2 H2O 0.5550753E+02 0.5550737E+02 0.1553266E-03 0.0000000E+00
3 Cl- 0.1380050E-03 0.1380050E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2621782E-04 0.2136727E-04 0.4850541E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4484162E-06 0.1547243E-06 -.6031405E-06 0.0000000E+00
7 H4SiO4 0.2484354E-03 0.2648650E-05 0.2457868E-03 0.0000000E+00
8 Ca++ 0.1810872E-04 0.1810872E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3870536E-03 0.1837342E-04 0.3686802E-03 0.0000000E+00
10 Fe++ 0.3668290E-04 0.2273763E-08 0.3668063E-04 0.0000000E+00
11 Na+ 0.1602028E-03 0.1602028E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.6776E-19 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0340000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1728E-04 -4.762 0.2759E-02 -2.559 7.444 0.5230E-03
lizardite 0.1229E-03 -3.910 0.3405E-01 -1.468 91.87 0.1308E-01
pyrite 0.2124E-05 -5.673 0.2548E-03 -3.594 0.6874 0.5084E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.037069 g Volume = 0.013657 cm3
Porosity: 98.6527% V(tot) - V(min): 0.99994E+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: 0.0340000 g log = -1.4685
Original solution: 999.9992902 g
Original solution / Rock added: 29411.74 (Water/Rock Ratio), log = 4.4685
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9937E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6493E-05 1.0005 0.2028E-06 0.2027E-06
CH4,gas 0.2816E-08 1.0008 0.8798E-10 0.8791E-10
H2,gas 0.8745E-05 1.0000 0.2730E-06 0.2730E-06
H2S,gas 0.1117E-06 0.9998 0.3487E-08 0.3488E-08
S2,gas 0.2036E-27 1.0000 0.6355E-29 0.6355E-29
CO,gas 0.5514E-15 1.0000 0.1722E-16 0.1722E-16
SO3,gas 0.7068E-46 1.0000 0.2207E-47 0.2207E-47
O2,gas 0.6257E-02 1.0000 0.1953E-03 0.1953E-03
SO2,gas 0.2691E-23 1.0000 0.8401E-25 0.8401E-25
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
49 hematite 18.00 18.00 0.00 0.000 -0.19388E-10
54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11
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 -14.51 -7.69 -2.564 0.10495E+05 -6.693
3 CH4,gas 3.97 -7.09 -11.06 -2.764 0.15083E+05 -10.056
4 H2,gas 9.42 1.85 -7.56 -4.322 0.10319E+05 -6.564
5 H2S,gas -6.90 -16.36 -9.46 -4.729 0.12903E+05 -8.457
6 S2,gas -6.24 -36.43 -30.20 -4.646 0.41197E+05 -29.197
7 CO,gas 5.11 -12.65 -17.76 -5.466 0.24235E+05 -16.764
8 SO3,gas 24.88 -23.78 -48.66 -12.164 0.66381E+05 -47.656
9 O2,gas 66.26 -3.71 -69.97 -46.645 0.95455E+05 -68.967
10 SO2,gas 4.15 -21.93 -26.08 -6.954 0.35575E+05 -25.076
11 HCl,gas 7.30 -13.41 -20.71 -10.356 0.28258E+05 -20.713
19 ankerite -0.28 -4.80 -4.53 -0.754 0.61735E+04
22 aragonite 2.03 -0.22 -2.25 -0.751 0.30744E+04
23 brucite 16.44 14.29 -2.15 -0.430 0.29342E+04
24 calcite 1.87 -0.22 -2.09 -0.698 0.28571E+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
29 coesite -3.00 -5.76 -2.76 -0.919 0.37605E+04
31 cristobalite -3.11 -5.76 -2.65 -0.882 0.36116E+04
35 diopside 21.68 17.05 -4.63 -0.463 0.63148E+04
37 dolomite,ordered 3.05 -0.44 -3.49 -0.582 0.47632E+04
46 greenalite 22.57 18.27 -4.30 -0.359 0.58721E+04
55 magnesite 2.40 -0.22 -2.62 -0.873 0.35743E+04
56 magnetite 28.64 27.93 -0.71 -0.058 0.97077E+03
59 magnesioferrite 36.36 32.29 -4.07 -0.333 0.55593E+04
70 pyrrhotite -3.74 -6.43 -2.69 -0.897 0.36704E+04
71 pyrrhotiteFe0.875 -6.07 -7.91 -1.84 -0.676 0.25094E+04
72 quartz -3.75 -5.76 -2.01 -0.670 0.27413E+04
77 siderite -1.76 -4.58 -2.82 -0.940 0.38481E+04
81 talc 23.39 19.83 -3.57 -0.210 0.48672E+04
85 tridymite -3.25 -5.76 -2.50 -0.834 0.34152E+04
88 troilite-low -4.00 -6.43 -2.43 -0.810 0.33144E+04
92 wollastonite 13.43 8.52 -4.91 -0.982 0.66967E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.76 -2.24 -0.748 0.30605E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04
105 dolomite,disordered 4.07 -0.44 -4.51 -0.752 0.61545E+04
106 ferrous-oxide 13.53 9.93 -3.61 -0.902 0.49204E+04
110 silica-amorphous -2.46 -5.76 -3.30 -1.099 0.44971E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0340000 g
New total amount of reactant added: 0.0350000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3001E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0350000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2717153E-03 Osmotic coef. = 0.9914
True ionic strength = .2929106E-03
Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.29727E-09 -9.5268 0.28638E-09 -9.5431 0.96337E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96323E+00 -0.0163
4 SO4-- 0.21205E-04 -4.6736 0.19264E-04 -4.7152 0.90847E+00 -0.0417
5 HCO3- 0.11034E-04 -4.9573 0.10629E-04 -4.9735 0.96324E+00 -0.0163
6 HS- 0.15809E-06 -6.8011 0.15228E-06 -6.8174 0.96323E+00 -0.0163
7 H4SiO4 0.16168E-05 -5.7913 0.16168E-05 -5.7913 0.10000E+01 0.0000
8 Ca++ 0.18102E-04 -4.7423 0.16443E-04 -4.7840 0.90837E+00 -0.0417
9 Mg++ 0.18375E-04 -4.7358 0.16690E-04 -4.7775 0.90832E+00 -0.0418
10 Fe++ 0.76947E-09 -9.1138 0.69893E-09 -9.1556 0.90833E+00 -0.0418
11 Na+ 0.16019E-03 -3.7954 0.15430E-03 -3.8116 0.96322E+00 -0.0163
12 HSiO3- 0.84611E-06 -6.0726 0.81500E-06 -6.0888 0.96323E+00 -0.0163
13 Ca(HSiO3)+ 0.14206E-09 -9.8475 0.13684E-09 -9.8638 0.96325E+00 -0.0163
14 Mg(HSiO3)+ 0.25642E-09 -9.5911 0.24699E-09 -9.6073 0.96325E+00 -0.0163
15 NaHSiO3,aq 0.84993E-08 -8.0706 0.84993E-08 -8.0706 0.10000E+01 0.0000
16 CH4,aq 0.10803E-12 -12.9665 0.10802E-12 -12.9665 0.99994E+00 0.0000
21 CO,aq 0.16526E-19 -19.7818 0.16526E-19 -19.7818 0.10000E+01 0.0000
22 CO2,aq 0.66679E-08 -8.1760 0.66675E-08 -8.1760 0.99994E+00 0.0000
23 CO3-2 0.19361E-05 -5.7131 0.17588E-05 -5.7548 0.90845E+00 -0.0417
24 CaCO3,aq 0.61239E-07 -7.2130 0.61239E-07 -7.2130 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20163E-08 -8.6954 0.19422E-08 -8.7117 0.96325E+00 -0.0163
26 CaCl+ 0.11553E-08 -8.9373 0.11128E-08 -8.9536 0.96325E+00 -0.0163
27 CaCl2,aq 0.65598E-13 -13.1831 0.65598E-13 -13.1831 0.10000E+01 0.0000
28 CaOH+ 0.87321E-08 -8.0589 0.84112E-08 -8.0751 0.96325E+00 -0.0163
29 CaSO4,aq 0.40770E-07 -7.3897 0.40770E-07 -7.3897 0.10000E+01 0.0000
30 HCl,aq 0.74664E-14 -14.1269 0.74664E-14 -14.1269 0.10000E+01 0.0000
35 FeCl+ 0.66547E-13 -13.1769 0.64101E-13 -13.1931 0.96325E+00 -0.0163
38 FeO,aq 0.33643E-10 -10.4731 0.33643E-10 -10.4731 0.10000E+01 0.0000
39 FeOH+ 0.12328E-08 -8.9091 0.11875E-08 -8.9254 0.96325E+00 -0.0163
40 HFeO2- 0.19379E-09 -9.7127 0.18666E-09 -9.7289 0.96323E+00 -0.0163
41 FeO+ 0.10675E-14 -14.9716 0.10282E-14 -14.9879 0.96325E+00 -0.0163
43 FeO2- 0.13802E-11 -11.8600 0.13295E-11 -11.8763 0.96323E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.21482E-09 -9.6679 0.21481E-09 -9.6679 0.99994E+00 0.0000
46 MgCO3,aq 0.27879E-07 -7.5547 0.27879E-07 -7.5547 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.19954E-08 -8.7000 0.19220E-08 -8.7162 0.96325E+00 -0.0163
48 MgCl+ 0.16841E-08 -8.7736 0.16222E-08 -8.7899 0.96325E+00 -0.0163
49 MgOH+ 0.12548E-06 -6.9014 0.12087E-06 -6.9177 0.96325E+00 -0.0163
50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.33790E-08 -8.4712 0.33790E-08 -8.4712 0.10000E+01 0.0000
53 OH- 0.36969E-04 -4.4322 0.35609E-04 -4.4484 0.96322E+00 -0.0163
56 H2S,aq 0.42197E-09 -9.3747 0.42195E-09 -9.3747 0.99994E+00 0.0000
57 S2-2 0.17169E-16 -16.7653 0.15597E-16 -16.8070 0.90845E+00 -0.0417
63 SO3-2 0.13936E-14 -14.8559 0.12663E-14 -14.8975 0.90864E+00 -0.0416
64 HSO3- 0.59687E-17 -17.2241 0.57492E-17 -17.2404 0.96323E+00 -0.0163
65 HSO4- 0.54159E-12 -12.2663 0.52169E-12 -12.2826 0.96326E+00 -0.0163
67 S2O3-2 0.55167E-16 -16.2583 0.50116E-16 -16.3000 0.90845E+00 -0.0417
Charge balance for all species = 0.2994E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2972738E-09 -.3998105E-04 -.4029805E-01 0.0000
2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000
3 Cl- 0.1380020E-03 0.1380082E-03 0.4892750E+01 5.6667
4 SO4-- 0.2120517E-04 0.2124588E-04 0.2040891E+01 14.3709
5 HCO3- 0.1103433E-04 0.1307022E-04 0.7974991E+00 4.5695
6 HS- 0.1580904E-06 0.1585658E-06 0.5244030E-02 2.7257
7 H4SiO4 0.1616847E-05 0.2471852E-05 0.2375804E+00 -5.7913
8 Ca++ 0.1810196E-04 0.1821601E-04 0.7300532E+00 14.3021
9 Mg++ 0.1837471E-04 0.1853201E-04 0.4505451E+00 14.3086
10 Fe++ 0.7694658E-09 0.2232661E-08 0.1246860E-03 9.9305
11 Na+ 0.1601940E-03 0.1602093E-03 0.3683139E+01 5.7314
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8659448E-03 -.3998039E-04 -.8259644E-03 0.0000000E+00
2 H2O 0.5550752E+02 0.5550736E+02 0.1600217E-03 0.0000000E+00
3 Cl- 0.1380059E-03 0.1380059E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2623880E-04 0.2124553E-04 0.4993266E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4616049E-06 0.1585632E-06 -.6201681E-06 0.0000000E+00
7 H4SiO4 0.2557423E-03 0.2471811E-05 0.2532705E-03 0.0000000E+00
8 Ca++ 0.1821571E-04 0.1821571E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.3984375E-03 0.1853170E-04 0.3799058E-03 0.0000000E+00
10 Fe++ 0.3776181E-04 0.2232624E-08 0.3775958E-04 0.0000000E+00
11 Na+ 0.1602066E-03 0.1602066E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999995E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0350000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1779E-04 -4.750 0.2841E-02 -2.547 7.437 0.5384E-03
lizardite 0.1266E-03 -3.897 0.3509E-01 -1.455 91.88 0.1348E-01
pyrite 0.2187E-05 -5.660 0.2623E-03 -3.581 0.6869 0.5234E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.038194 g Volume = 0.014072 cm3
Porosity: 98.6122% V(tot) - V(min): 0.99993E+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: 0.0350000 g log = -1.4559
Original solution: 999.9992902 g
Original solution / Rock added: 28571.41 (Water/Rock Ratio), log = 4.4559
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9939E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6336E-05 1.0005 0.1979E-06 0.1978E-06
CH4,gas 0.2894E-08 1.0008 0.9039E-10 0.9032E-10
H2,gas 0.8860E-05 1.0000 0.2766E-06 0.2765E-06
H2S,gas 0.1121E-06 0.9998 0.3499E-08 0.3500E-08
S2,gas 0.1997E-27 1.0000 0.6233E-29 0.6233E-29
CO,gas 0.5451E-15 1.0000 0.1701E-16 0.1701E-16
SO3,gas 0.6735E-46 1.0000 0.2102E-47 0.2102E-47
O2,gas 0.6098E-02 1.0000 0.1903E-03 0.1903E-03
SO2,gas 0.2598E-23 1.0000 0.8108E-25 0.8108E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.52 -7.70 -2.568 0.10510E+05 -6.704
3 CH4,gas 3.97 -7.08 -11.04 -2.761 0.15067E+05 -10.044
4 H2,gas 9.42 1.86 -7.56 -4.319 0.10312E+05 -6.558
5 H2S,gas -6.90 -16.36 -9.46 -4.728 0.12901E+05 -8.456
6 S2,gas -6.24 -36.44 -30.21 -4.647 0.41209E+05 -29.205
7 CO,gas 5.11 -12.66 -17.77 -5.467 0.24242E+05 -16.769
8 SO3,gas 24.88 -23.80 -48.68 -12.169 0.66410E+05 -47.677
9 O2,gas 66.26 -3.72 -69.98 -46.652 0.95471E+05 -68.978
10 SO2,gas 4.15 -21.94 -26.09 -6.958 0.35596E+05 -25.091
11 HCl,gas 7.30 -13.42 -20.72 -10.361 0.28271E+05 -20.722
19 ankerite -0.28 -4.80 -4.52 -0.754 0.61702E+04
22 aragonite 2.03 -0.21 -2.24 -0.748 0.30603E+04
23 brucite 16.44 14.31 -2.13 -0.426 0.29040E+04
24 calcite 1.87 -0.21 -2.08 -0.695 0.28431E+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
29 coesite -3.00 -5.79 -2.79 -0.930 0.38057E+04
31 cristobalite -3.11 -5.79 -2.68 -0.893 0.36569E+04
35 diopside 21.68 17.03 -4.65 -0.465 0.63465E+04
37 dolomite,ordered 3.05 -0.42 -3.47 -0.578 0.47336E+04
46 greenalite 22.57 18.21 -4.36 -0.364 0.59512E+04
55 magnesite 2.40 -0.21 -2.61 -0.870 0.35588E+04
56 magnetite 28.64 27.93 -0.71 -0.058 0.96695E+03
59 magnesioferrite 36.36 32.31 -4.05 -0.331 0.55291E+04
70 pyrrhotite -3.74 -6.43 -2.69 -0.895 0.36647E+04
71 pyrrhotiteFe0.875 -6.07 -7.90 -1.84 -0.675 0.25050E+04
72 quartz -3.75 -5.79 -2.04 -0.681 0.27866E+04
77 siderite -1.76 -4.59 -2.83 -0.943 0.38589E+04
81 talc 23.39 19.76 -3.63 -0.214 0.49578E+04
85 tridymite -3.25 -5.79 -2.54 -0.845 0.34605E+04
88 troilite-low -4.00 -6.43 -2.43 -0.808 0.33086E+04
92 wollastonite 13.43 8.51 -4.92 -0.984 0.67133E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.79 -2.28 -0.759 0.31058E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04
105 dolomite,disordered 4.07 -0.42 -4.49 -0.748 0.61249E+04
106 ferrous-oxide 13.53 9.93 -3.60 -0.901 0.49166E+04
110 silica-amorphous -2.46 -5.79 -3.33 -1.110 0.45424E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0350000 g
New total amount of reactant added: 0.0360000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3000E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0360000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2720331E-03 Osmotic coef. = 0.9914
True ionic strength = .2936490E-03
Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.29096E-09 -9.5362 0.28029E-09 -9.5524 0.96335E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96321E+00 -0.0163
4 SO4-- 0.21083E-04 -4.6761 0.19152E-04 -4.7178 0.90839E+00 -0.0417
5 HCO3- 0.10997E-04 -4.9587 0.10592E-04 -4.9750 0.96322E+00 -0.0163
6 HS- 0.16206E-06 -6.7903 0.15609E-06 -6.8066 0.96321E+00 -0.0163
7 H4SiO4 0.14957E-05 -5.8252 0.14957E-05 -5.8252 0.10000E+01 0.0000
8 Ca++ 0.18207E-04 -4.7398 0.16537E-04 -4.7815 0.90828E+00 -0.0418
9 Mg++ 0.18542E-04 -4.7319 0.16840E-04 -4.7737 0.90823E+00 -0.0418
10 Fe++ 0.74197E-09 -9.1296 0.67389E-09 -9.1714 0.90824E+00 -0.0418
11 Na+ 0.16020E-03 -3.7953 0.15430E-03 -3.8116 0.96320E+00 -0.0163
12 HSiO3- 0.79972E-06 -6.0971 0.77030E-06 -6.1133 0.96321E+00 -0.0163
13 Ca(HSiO3)+ 0.13504E-09 -9.8695 0.13008E-09 -9.8858 0.96322E+00 -0.0163
14 Mg(HSiO3)+ 0.24454E-09 -9.6117 0.23555E-09 -9.6279 0.96322E+00 -0.0163
15 NaHSiO3,aq 0.80332E-08 -8.0951 0.80332E-08 -8.0951 0.10000E+01 0.0000
16 CH4,aq 0.11100E-12 -12.9547 0.11100E-12 -12.9547 0.99994E+00 0.0000
21 CO,aq 0.16330E-19 -19.7870 0.16330E-19 -19.7870 0.10000E+01 0.0000
22 CO2,aq 0.65037E-08 -8.1868 0.65033E-08 -8.1869 0.99994E+00 0.0000
23 CO3-2 0.19716E-05 -5.7052 0.17909E-05 -5.7469 0.90836E+00 -0.0417
24 CaCO3,aq 0.62712E-07 -7.2026 0.62712E-07 -7.2026 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20209E-08 -8.6945 0.19466E-08 -8.7107 0.96322E+00 -0.0163
26 CaCl+ 0.11619E-08 -8.9348 0.11192E-08 -8.9511 0.96322E+00 -0.0163
27 CaCl2,aq 0.65971E-13 -13.1806 0.65971E-13 -13.1806 0.10000E+01 0.0000
28 CaOH+ 0.89731E-08 -8.0471 0.86431E-08 -8.0633 0.96322E+00 -0.0163
29 CaSO4,aq 0.40764E-07 -7.3897 0.40764E-07 -7.3897 0.10000E+01 0.0000
30 HCl,aq 0.73075E-14 -14.1362 0.73075E-14 -14.1362 0.10000E+01 0.0000
35 FeCl+ 0.64164E-13 -13.1927 0.61804E-13 -13.2090 0.96322E+00 -0.0163
38 FeO,aq 0.33863E-10 -10.4703 0.33863E-10 -10.4703 0.10000E+01 0.0000
39 FeOH+ 0.12145E-08 -8.9156 0.11698E-08 -8.9319 0.96322E+00 -0.0163
40 HFeO2- 0.19930E-09 -9.7005 0.19196E-09 -9.7168 0.96321E+00 -0.0163
41 FeO+ 0.10448E-14 -14.9810 0.10064E-14 -14.9972 0.96322E+00 -0.0163
43 FeO2- 0.14103E-11 -11.8507 0.13584E-11 -11.8670 0.96321E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.21764E-09 -9.6623 0.21762E-09 -9.6623 0.99994E+00 0.0000
46 MgCO3,aq 0.28642E-07 -7.5430 0.28642E-07 -7.5430 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20064E-08 -8.6976 0.19326E-08 -8.7138 0.96322E+00 -0.0163
48 MgCl+ 0.16993E-08 -8.7697 0.16368E-08 -8.7860 0.96322E+00 -0.0163
49 MgOH+ 0.12937E-06 -6.8882 0.12461E-06 -6.9045 0.96322E+00 -0.0163
50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.34524E-08 -8.4619 0.34524E-08 -8.4619 0.10000E+01 0.0000
53 OH- 0.37773E-04 -4.4228 0.36383E-04 -4.4391 0.96320E+00 -0.0163
56 H2S,aq 0.42335E-09 -9.3733 0.42332E-09 -9.3733 0.99994E+00 0.0000
57 S2-2 0.17808E-16 -16.7494 0.16176E-16 -16.7911 0.90836E+00 -0.0417
63 SO3-2 0.14038E-14 -14.8527 0.12754E-14 -14.8944 0.90856E+00 -0.0416
64 HSO3- 0.58840E-17 -17.2303 0.56675E-17 -17.2466 0.96321E+00 -0.0163
65 HSO4- 0.52699E-12 -12.2782 0.50762E-12 -12.2945 0.96324E+00 -0.0163
67 S2O3-2 0.55029E-16 -16.2594 0.49986E-16 -16.3012 0.90836E+00 -0.0417
Charge balance for all species = 0.2992E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2909590E-09 -.4078042E-04 -.4110376E-01 0.0000
2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000
3 Cl- 0.1380029E-03 0.1380091E-03 0.4892783E+01 5.6760
4 SO4-- 0.2108344E-04 0.2112415E-04 0.2029197E+01 14.3870
5 HCO3- 0.1099677E-04 0.1307022E-04 0.7974992E+00 4.5774
6 HS- 0.1620561E-06 0.1625336E-06 0.5375251E-02 2.7458
7 H4SiO4 0.1495677E-05 0.2303814E-05 0.2214295E+00 -5.8252
8 Ca++ 0.1820724E-04 0.1832301E-04 0.7343413E+00 14.3232
9 Mg++ 0.1854155E-04 0.1870350E-04 0.4547145E+00 14.3311
10 Fe++ 0.7419745E-09 0.2192623E-08 0.1224500E-03 9.9334
11 Na+ 0.1601983E-03 0.1602132E-03 0.3683228E+01 5.7408
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.8910586E-03 -.4077974E-04 -.8502789E-03 0.0000000E+00
2 H2O 0.5550752E+02 0.5550736E+02 0.1647126E-03 0.0000000E+00
3 Cl- 0.1380068E-03 0.1380068E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2625978E-04 0.2112380E-04 0.5135982E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4747937E-06 0.1625309E-06 -.6373245E-06 0.0000000E+00
7 H4SiO4 0.2630493E-03 0.2303775E-05 0.2607455E-03 0.0000000E+00
8 Ca++ 0.1832270E-04 0.1832270E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.4098214E-03 0.1870319E-04 0.3911182E-03 0.0000000E+00
10 Fe++ 0.3884072E-04 0.2192586E-08 0.3883853E-04 0.0000000E+00
11 Na+ 0.1602105E-03 0.1602105E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999994E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0360000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1829E-04 -4.738 0.2922E-02 -2.534 7.431 0.5538E-03
lizardite 0.1304E-03 -3.885 0.3613E-01 -1.442 91.88 0.1388E-01
pyrite 0.2249E-05 -5.648 0.2699E-03 -3.569 0.6864 0.5385E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.039319 g Volume = 0.014487 cm3
Porosity: 98.5719% V(tot) - V(min): 0.99991E+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: 0.0360000 g log = -1.4437
Original solution: 999.9992902 g
Original solution / Rock added: 27777.76 (Water/Rock Ratio), log = 4.4437
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9940E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6181E-05 1.0005 0.1930E-06 0.1929E-06
CH4,gas 0.2974E-08 1.0008 0.9288E-10 0.9281E-10
H2,gas 0.8977E-05 1.0000 0.2802E-06 0.2802E-06
H2S,gas 0.1125E-06 0.9998 0.3510E-08 0.3511E-08
S2,gas 0.1959E-27 1.0000 0.6113E-29 0.6113E-29
CO,gas 0.5387E-15 1.0000 0.1681E-16 0.1681E-16
SO3,gas 0.6415E-46 1.0000 0.2002E-47 0.2002E-47
O2,gas 0.5942E-02 1.0000 0.1854E-03 0.1854E-03
SO2,gas 0.2507E-23 1.0000 0.7823E-25 0.7823E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.96938E-11
54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.53 -7.71 -2.571 0.10525E+05 -6.714
3 CH4,gas 3.97 -7.06 -11.03 -2.758 0.15051E+05 -10.032
4 H2,gas 9.42 1.87 -7.55 -4.316 0.10304E+05 -6.553
5 H2S,gas -6.90 -16.36 -9.45 -4.727 0.12899E+05 -8.455
6 S2,gas -6.24 -36.45 -30.21 -4.648 0.41220E+05 -29.214
7 CO,gas 5.11 -12.66 -17.77 -5.469 0.24249E+05 -16.774
8 SO3,gas 24.88 -23.82 -48.70 -12.175 0.66439E+05 -47.699
9 O2,gas 66.26 -3.73 -69.99 -46.660 0.95486E+05 -68.990
10 SO2,gas 4.15 -21.96 -26.11 -6.962 0.35617E+05 -25.107
11 HCl,gas 7.30 -13.43 -20.73 -10.366 0.28284E+05 -20.731
19 ankerite -0.28 -4.80 -4.52 -0.753 0.61670E+04
22 aragonite 2.03 -0.20 -2.23 -0.744 0.30462E+04
23 brucite 16.44 14.33 -2.11 -0.421 0.28732E+04
24 calcite 1.87 -0.20 -2.07 -0.691 0.28290E+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
29 coesite -3.00 -5.83 -2.82 -0.941 0.38519E+04
31 cristobalite -3.11 -5.83 -2.71 -0.905 0.37031E+04
35 diopside 21.68 17.00 -4.68 -0.468 0.63792E+04
37 dolomite,ordered 3.05 -0.40 -3.45 -0.575 0.47035E+04
46 greenalite 22.57 18.15 -4.42 -0.368 0.60319E+04
55 magnesite 2.40 -0.20 -2.60 -0.866 0.35428E+04
56 magnetite 28.64 27.93 -0.71 -0.058 0.96309E+03
59 magnesioferrite 36.36 32.33 -4.03 -0.329 0.54984E+04
70 pyrrhotite -3.74 -6.43 -2.68 -0.894 0.36589E+04
71 pyrrhotiteFe0.875 -6.07 -7.90 -1.83 -0.674 0.25007E+04
72 quartz -3.75 -5.83 -2.08 -0.692 0.28327E+04
77 siderite -1.76 -4.59 -2.84 -0.946 0.38698E+04
81 talc 23.39 19.69 -3.70 -0.218 0.50501E+04
85 tridymite -3.25 -5.83 -2.57 -0.857 0.35066E+04
88 troilite-low -4.00 -6.43 -2.42 -0.807 0.33028E+04
92 wollastonite 13.43 8.50 -4.93 -0.987 0.67306E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.83 -2.31 -0.770 0.31520E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67097E+04
105 dolomite,disordered 4.07 -0.40 -4.47 -0.745 0.60948E+04
106 ferrous-oxide 13.53 9.93 -3.60 -0.900 0.49127E+04
110 silica-amorphous -2.46 -5.83 -3.36 -1.121 0.45885E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0360000 g
New total amount of reactant added: 0.0370000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3002E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0370000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2723774E-03 Osmotic coef. = 0.9914
True ionic strength = .2944272E-03
Chg. balance for total moles = 0.3002E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.28473E-09 -9.5456 0.27429E-09 -9.5618 0.96332E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96318E+00 -0.0163
4 SO4-- 0.20962E-04 -4.6786 0.19039E-04 -4.7203 0.90829E+00 -0.0418
5 HCO3- 0.10958E-04 -4.9603 0.10555E-04 -4.9765 0.96320E+00 -0.0163
6 HS- 0.16615E-06 -6.7795 0.16003E-06 -6.7958 0.96318E+00 -0.0163
7 H4SiO4 0.13817E-05 -5.8596 0.13817E-05 -5.8596 0.10000E+01 0.0000
8 Ca++ 0.18312E-04 -4.7373 0.16631E-04 -4.7791 0.90819E+00 -0.0418
9 Mg++ 0.18721E-04 -4.7277 0.17002E-04 -4.7695 0.90814E+00 -0.0418
10 Fe++ 0.71528E-09 -9.1455 0.64958E-09 -9.1874 0.90815E+00 -0.0418
11 Na+ 0.16020E-03 -3.7953 0.15430E-03 -3.8116 0.96318E+00 -0.0163
12 HSiO3- 0.75496E-06 -6.1221 0.72716E-06 -6.1384 0.96318E+00 -0.0163
13 Ca(HSiO3)+ 0.12821E-09 -9.8921 0.12349E-09 -9.9084 0.96320E+00 -0.0163
14 Mg(HSiO3)+ 0.23307E-09 -9.6325 0.22449E-09 -9.6488 0.96320E+00 -0.0163
15 NaHSiO3,aq 0.75834E-08 -8.1201 0.75834E-08 -8.1201 0.10000E+01 0.0000
16 CH4,aq 0.11408E-12 -12.9428 0.11407E-12 -12.9428 0.99994E+00 0.0000
21 CO,aq 0.16134E-19 -19.7923 0.16134E-19 -19.7923 0.10000E+01 0.0000
22 CO2,aq 0.63420E-08 -8.1978 0.63416E-08 -8.1978 0.99994E+00 0.0000
23 CO3-2 0.20078E-05 -5.6973 0.18236E-05 -5.7391 0.90827E+00 -0.0418
24 CaCO3,aq 0.64222E-07 -7.1923 0.64222E-07 -7.1923 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20253E-08 -8.6935 0.19508E-08 -8.7098 0.96320E+00 -0.0163
26 CaCl+ 0.11685E-08 -8.9324 0.11255E-08 -8.9487 0.96320E+00 -0.0163
27 CaCl2,aq 0.66343E-13 -13.1782 0.66343E-13 -13.1782 0.10000E+01 0.0000
28 CaOH+ 0.92218E-08 -8.0352 0.88824E-08 -8.0515 0.96320E+00 -0.0163
29 CaSO4,aq 0.40755E-07 -7.3898 0.40755E-07 -7.3898 0.10000E+01 0.0000
30 HCl,aq 0.71508E-14 -14.1456 0.71508E-14 -14.1456 0.10000E+01 0.0000
35 FeCl+ 0.61849E-13 -13.2087 0.59573E-13 -13.2249 0.96320E+00 -0.0163
38 FeO,aq 0.34086E-10 -10.4674 0.34086E-10 -10.4674 0.10000E+01 0.0000
39 FeOH+ 0.11963E-08 -8.9221 0.11523E-08 -8.9384 0.96320E+00 -0.0163
40 HFeO2- 0.20500E-09 -9.6882 0.19746E-09 -9.7045 0.96318E+00 -0.0163
41 FeO+ 0.10224E-14 -14.9904 0.98482E-15 -15.0066 0.96320E+00 -0.0163
43 FeO2- 0.14412E-11 -11.8413 0.13881E-11 -11.8576 0.96318E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.22051E-09 -9.6566 0.22050E-09 -9.6566 0.99994E+00 0.0000
46 MgCO3,aq 0.29446E-07 -7.5310 0.29446E-07 -7.5310 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20186E-08 -8.6949 0.19443E-08 -8.7112 0.96320E+00 -0.0163
48 MgCl+ 0.17156E-08 -8.7656 0.16524E-08 -8.7819 0.96320E+00 -0.0163
49 MgOH+ 0.13347E-06 -6.8746 0.12856E-06 -6.8909 0.96320E+00 -0.0163
50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.35280E-08 -8.4525 0.35280E-08 -8.4525 0.10000E+01 0.0000
53 OH- 0.38601E-04 -4.4134 0.37179E-04 -4.4297 0.96317E+00 -0.0163
56 H2S,aq 0.42474E-09 -9.3719 0.42471E-09 -9.3719 0.99994E+00 0.0000
57 S2-2 0.18477E-16 -16.7334 0.16782E-16 -16.7752 0.90827E+00 -0.0418
63 SO3-2 0.14141E-14 -14.8495 0.12847E-14 -14.8912 0.90847E+00 -0.0417
64 HSO3- 0.57999E-17 -17.2366 0.55863E-17 -17.2529 0.96318E+00 -0.0163
65 HSO4- 0.51269E-12 -12.2901 0.49383E-12 -12.3064 0.96321E+00 -0.0163
67 S2O3-2 0.54891E-16 -16.2605 0.49856E-16 -16.3023 0.90827E+00 -0.0418
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2847342E-09 -.4160609E-04 -.4193597E-01 0.0000
2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000
3 Cl- 0.1380038E-03 0.1380101E-03 0.4892816E+01 5.6854
4 SO4-- 0.2096172E-04 0.2100242E-04 0.2017504E+01 14.4032
5 HCO3- 0.1095834E-04 0.1307022E-04 0.7974993E+00 4.5852
6 HS- 0.1661513E-06 0.1666309E-06 0.5510755E-02 2.7660
7 H4SiO4 0.1381683E-05 0.2144589E-05 0.2061258E+00 -5.8596
8 Ca++ 0.1831248E-04 0.1843000E-04 0.7386293E+00 14.3445
9 Mg++ 0.1872134E-04 0.1888822E-04 0.4592052E+00 14.3541
10 Fe++ 0.7152792E-09 0.2153725E-08 0.1202777E-03 9.9362
11 Na+ 0.1602026E-03 0.1602171E-03 0.3683318E+01 5.7502
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9161725E-03 -.4160538E-04 -.8745671E-03 0.0000000E+00
2 H2O 0.5550752E+02 0.5550735E+02 0.1693992E-03 0.0000000E+00
3 Cl- 0.1380077E-03 0.1380077E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2628076E-04 0.2100207E-04 0.5278690E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.4879824E-06 0.1666281E-06 -.6546104E-06 0.0000000E+00
7 H4SiO4 0.2703562E-03 0.2144553E-05 0.2682116E-03 0.0000000E+00
8 Ca++ 0.1842969E-04 0.1842969E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.4212054E-03 0.1888790E-04 0.4023175E-03 0.0000000E+00
10 Fe++ 0.3991963E-04 0.2153689E-08 0.3991748E-04 0.0000000E+00
11 Na+ 0.1602144E-03 0.1602144E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999994E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0370000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1880E-04 -4.726 0.3003E-02 -2.522 7.425 0.5691E-03
lizardite 0.1341E-03 -3.873 0.3716E-01 -1.430 91.89 0.1428E-01
pyrite 0.2312E-05 -5.636 0.2774E-03 -3.557 0.6859 0.5535E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.040442 g Volume = 0.014901 cm3
Porosity: 98.5316% V(tot) - V(min): 0.99990E+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: 0.0370000 g log = -1.4318
Original solution: 999.9992902 g
Original solution / Rock added: 27027.01 (Water/Rock Ratio), log = 4.4318
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9942E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.6028E-05 1.0005 0.1882E-06 0.1881E-06
CH4,gas 0.3057E-08 1.0008 0.9545E-10 0.9538E-10
H2,gas 0.9097E-05 1.0000 0.2839E-06 0.2839E-06
H2S,gas 0.1129E-06 0.9998 0.3522E-08 0.3522E-08
S2,gas 0.1921E-27 1.0000 0.5993E-29 0.5993E-29
CO,gas 0.5323E-15 1.0000 0.1661E-16 0.1661E-16
SO3,gas 0.6108E-46 1.0000 0.1906E-47 0.1906E-47
O2,gas 0.5789E-02 1.0000 0.1806E-03 0.1806E-03
SO2,gas 0.2418E-23 1.0000 0.7546E-25 0.7546E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11
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 -14.54 -7.73 -2.575 0.10540E+05 -6.725
3 CH4,gas 3.97 -7.05 -11.02 -2.755 0.15035E+05 -10.020
4 H2,gas 9.42 1.87 -7.55 -4.312 0.10296E+05 -6.547
5 H2S,gas -6.90 -16.36 -9.45 -4.727 0.12897E+05 -8.453
6 S2,gas -6.24 -36.46 -30.22 -4.650 0.41232E+05 -29.222
7 CO,gas 5.11 -12.67 -17.78 -5.471 0.24256E+05 -16.780
8 SO3,gas 24.88 -23.84 -48.72 -12.180 0.66468E+05 -47.720
9 O2,gas 66.26 -3.74 -70.00 -46.667 0.95502E+05 -69.001
10 SO2,gas 4.15 -21.97 -26.12 -6.966 0.35638E+05 -25.122
11 HCl,gas 7.30 -13.44 -20.74 -10.370 0.28296E+05 -20.741
19 ankerite -0.28 -4.80 -4.52 -0.753 0.61640E+04
22 aragonite 2.03 -0.19 -2.22 -0.741 0.30321E+04
23 brucite 16.44 14.35 -2.08 -0.417 0.28419E+04
24 calcite 1.87 -0.19 -2.06 -0.688 0.28149E+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
29 coesite -3.00 -5.86 -2.86 -0.953 0.38989E+04
31 cristobalite -3.11 -5.86 -2.75 -0.916 0.37501E+04
35 diopside 21.68 16.98 -4.70 -0.470 0.64128E+04
37 dolomite,ordered 3.05 -0.38 -3.43 -0.571 0.46730E+04
46 greenalite 22.57 18.09 -4.48 -0.373 0.61142E+04
55 magnesite 2.40 -0.18 -2.58 -0.862 0.35264E+04
56 magnetite 28.64 27.94 -0.70 -0.057 0.95920E+03
59 magnesioferrite 36.36 32.35 -4.01 -0.327 0.54670E+04
70 pyrrhotite -3.74 -6.42 -2.68 -0.893 0.36531E+04
71 pyrrhotiteFe0.875 -6.07 -7.90 -1.83 -0.673 0.24963E+04
72 quartz -3.75 -5.86 -2.11 -0.704 0.28797E+04
77 siderite -1.76 -4.60 -2.84 -0.948 0.38808E+04
81 talc 23.39 19.62 -3.77 -0.222 0.51441E+04
85 tridymite -3.25 -5.86 -2.60 -0.868 0.35536E+04
88 troilite-low -4.00 -6.42 -2.42 -0.806 0.32970E+04
92 wollastonite 13.43 8.48 -4.95 -0.989 0.67486E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.86 -2.34 -0.782 0.31989E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67099E+04
105 dolomite,disordered 4.07 -0.38 -4.45 -0.741 0.60643E+04
106 ferrous-oxide 13.53 9.94 -3.60 -0.900 0.49089E+04
110 silica-amorphous -2.46 -5.86 -3.40 -1.133 0.46355E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0370000 g
New total amount of reactant added: 0.0380000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.2999E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0380000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2727482E-03 Osmotic coef. = 0.9914
True ionic strength = .2952449E-03
Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.27861E-09 -9.5550 0.26838E-09 -9.5712 0.96330E+00 -0.0162
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96316E+00 -0.0163
4 SO4-- 0.20840E-04 -4.6811 0.18927E-04 -4.7229 0.90820E+00 -0.0418
5 HCO3- 0.10919E-04 -4.9618 0.10517E-04 -4.9781 0.96317E+00 -0.0163
6 HS- 0.17038E-06 -6.7686 0.16410E-06 -6.7849 0.96316E+00 -0.0163
7 H4SiO4 0.12748E-05 -5.8946 0.12748E-05 -5.8946 0.10000E+01 0.0000
8 Ca++ 0.18418E-04 -4.7348 0.16725E-04 -4.7766 0.90810E+00 -0.0419
9 Mg++ 0.18914E-04 -4.7232 0.17175E-04 -4.7651 0.90804E+00 -0.0419
10 Fe++ 0.68939E-09 -9.1615 0.62601E-09 -9.2034 0.90805E+00 -0.0419
11 Na+ 0.16021E-03 -3.7953 0.15430E-03 -3.8116 0.96315E+00 -0.0163
12 HSiO3- 0.71189E-06 -6.1476 0.68566E-06 -6.1639 0.96316E+00 -0.0163
13 Ca(HSiO3)+ 0.12158E-09 -9.9152 0.11710E-09 -9.9314 0.96317E+00 -0.0163
14 Mg(HSiO3)+ 0.22201E-09 -9.6536 0.21383E-09 -9.6699 0.96317E+00 -0.0163
15 NaHSiO3,aq 0.71506E-08 -8.1457 0.71506E-08 -8.1457 0.10000E+01 0.0000
16 CH4,aq 0.11724E-12 -12.9309 0.11724E-12 -12.9309 0.99994E+00 0.0000
21 CO,aq 0.15939E-19 -19.7975 0.15939E-19 -19.7975 0.10000E+01 0.0000
22 CO2,aq 0.61830E-08 -8.2088 0.61826E-08 -8.2088 0.99994E+00 0.0000
23 CO3-2 0.20448E-05 -5.6893 0.18571E-05 -5.7312 0.90817E+00 -0.0418
24 CaCO3,aq 0.65768E-07 -7.1820 0.65768E-07 -7.1820 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20294E-08 -8.6926 0.19547E-08 -8.7089 0.96317E+00 -0.0163
26 CaCl+ 0.11751E-08 -8.9299 0.11318E-08 -8.9462 0.96317E+00 -0.0163
27 CaCl2,aq 0.66715E-13 -13.1758 0.66715E-13 -13.1758 0.10000E+01 0.0000
28 CaOH+ 0.94783E-08 -8.0233 0.91292E-08 -8.0396 0.96317E+00 -0.0163
29 CaSO4,aq 0.40742E-07 -7.3900 0.40742E-07 -7.3900 0.10000E+01 0.0000
30 HCl,aq 0.69966E-14 -14.1551 0.69966E-14 -14.1551 0.10000E+01 0.0000
35 FeCl+ 0.59605E-13 -13.2247 0.57410E-13 -13.2410 0.96317E+00 -0.0163
38 FeO,aq 0.34312E-10 -10.4646 0.34312E-10 -10.4646 0.10000E+01 0.0000
39 FeOH+ 0.11783E-08 -8.9287 0.11349E-08 -8.9450 0.96317E+00 -0.0163
40 HFeO2- 0.21091E-09 -9.6759 0.20314E-09 -9.6922 0.96316E+00 -0.0163
41 FeO+ 0.10004E-14 -14.9998 0.96360E-15 -15.0161 0.96317E+00 -0.0163
43 FeO2- 0.14729E-11 -11.8318 0.14187E-11 -11.8481 0.96316E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.22344E-09 -9.6508 0.22343E-09 -9.6509 0.99994E+00 0.0000
46 MgCO3,aq 0.30291E-07 -7.5187 0.30291E-07 -7.5187 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20319E-08 -8.6921 0.19570E-08 -8.7084 0.96317E+00 -0.0163
48 MgCl+ 0.17331E-08 -8.7612 0.16692E-08 -8.7775 0.96317E+00 -0.0163
49 MgOH+ 0.13780E-06 -6.8607 0.13273E-06 -6.8770 0.96317E+00 -0.0163
50 NaCl,aq 0.34181E-08 -8.4662 0.34181E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.36057E-08 -8.4430 0.36057E-08 -8.4430 0.10000E+01 0.0000
53 OH- 0.39452E-04 -4.4039 0.37998E-04 -4.4202 0.96314E+00 -0.0163
56 H2S,aq 0.42615E-09 -9.3704 0.42612E-09 -9.3705 0.99994E+00 0.0000
57 S2-2 0.19175E-16 -16.7173 0.17414E-16 -16.7591 0.90817E+00 -0.0418
63 SO3-2 0.14246E-14 -14.8463 0.12940E-14 -14.8881 0.90837E+00 -0.0417
64 HSO3- 0.57164E-17 -17.2429 0.55058E-17 -17.2592 0.96316E+00 -0.0163
65 HSO4- 0.49869E-12 -12.3022 0.48033E-12 -12.3185 0.96319E+00 -0.0163
67 S2O3-2 0.54753E-16 -16.2616 0.49725E-16 -16.3034 0.90817E+00 -0.0418
Charge balance for all species = 0.2997E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2786062E-09 -.4245793E-04 -.4279457E-01 0.0000
2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000
3 Cl- 0.1380047E-03 0.1380110E-03 0.4892849E+01 5.6948
4 SO4-- 0.2084002E-04 0.2088071E-04 0.2005812E+01 14.4196
5 HCO3- 0.1091907E-04 0.1307022E-04 0.7974994E+00 4.5931
6 HS- 0.1703761E-06 0.1708578E-06 0.5650546E-02 2.7864
7 H4SiO4 0.1274754E-05 0.1994141E-05 0.1916655E+00 -5.8946
8 Ca++ 0.1841768E-04 0.1853700E-04 0.7429174E+00 14.3659
9 Mg++ 0.1891402E-04 0.1908610E-04 0.4640160E+00 14.3774
10 Fe++ 0.6893935E-09 0.2116006E-08 0.1181713E-03 9.9391
11 Na+ 0.1602068E-03 0.1602210E-03 0.3683407E+01 5.7596
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9412863E-03 -.4245721E-04 -.8988291E-03 0.0000000E+00
2 H2O 0.5550752E+02 0.5550734E+02 0.1740816E-03 0.0000000E+00
3 Cl- 0.1380086E-03 0.1380086E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2630174E-04 0.2088035E-04 0.5421388E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.5011711E-06 0.1708549E-06 -.6720260E-06 0.0000000E+00
7 H4SiO4 0.2776631E-03 0.1994107E-05 0.2756690E-03 0.0000000E+00
8 Ca++ 0.1853668E-04 0.1853668E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.4325893E-03 0.1908577E-04 0.4135035E-03 0.0000000E+00
10 Fe++ 0.4099854E-04 0.2115970E-08 0.4099642E-04 0.0000000E+00
11 Na+ 0.1602183E-03 0.1602183E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999994E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0380000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1931E-04 -4.714 0.3084E-02 -2.511 7.420 0.5845E-03
lizardite 0.1378E-03 -3.861 0.3820E-01 -1.418 91.89 0.1467E-01
pyrite 0.2375E-05 -5.624 0.2849E-03 -3.545 0.6855 0.5685E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.041564 g Volume = 0.015315 cm3
Porosity: 98.4914% V(tot) - V(min): 0.99989E+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: 0.0380000 g log = -1.4202
Original solution: 999.9992902 g
Original solution / Rock added: 26315.77 (Water/Rock Ratio), log = 4.4202
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9943E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.5878E-05 1.0005 0.1835E-06 0.1834E-06
CH4,gas 0.3142E-08 1.0008 0.9810E-10 0.9803E-10
H2,gas 0.9220E-05 1.0000 0.2876E-06 0.2876E-06
H2S,gas 0.1133E-06 0.9998 0.3533E-08 0.3534E-08
S2,gas 0.1883E-27 1.0000 0.5876E-29 0.5876E-29
CO,gas 0.5260E-15 1.0000 0.1641E-16 0.1641E-16
SO3,gas 0.5814E-46 1.0000 0.1814E-47 0.1814E-47
O2,gas 0.5639E-02 1.0000 0.1759E-03 0.1759E-03
SO2,gas 0.2332E-23 1.0000 0.7277E-25 0.7277E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.48469E-11
54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11
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 -14.55 -7.74 -2.579 0.10555E+05 -6.736
3 CH4,gas 3.97 -7.04 -11.01 -2.752 0.15018E+05 -10.008
4 H2,gas 9.42 1.88 -7.54 -4.309 0.10288E+05 -6.541
5 H2S,gas -6.90 -16.36 -9.45 -4.726 0.12895E+05 -8.452
6 S2,gas -6.24 -36.47 -30.23 -4.651 0.41244E+05 -29.231
7 CO,gas 5.11 -12.67 -17.78 -5.472 0.24264E+05 -16.785
8 SO3,gas 24.88 -23.87 -48.74 -12.185 0.66497E+05 -47.741
9 O2,gas 66.26 -3.75 -70.01 -46.675 0.95517E+05 -69.013
10 SO2,gas 4.15 -21.99 -26.14 -6.970 0.35660E+05 -25.138
11 HCl,gas 7.30 -13.45 -20.75 -10.375 0.28309E+05 -20.750
19 ankerite -0.28 -4.79 -4.52 -0.753 0.61610E+04
22 aragonite 2.03 -0.18 -2.21 -0.737 0.30181E+04
23 brucite 16.44 14.38 -2.06 -0.412 0.28101E+04
24 calcite 1.87 -0.18 -2.05 -0.684 0.28008E+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
29 coesite -3.00 -5.89 -2.89 -0.964 0.39466E+04
31 cristobalite -3.11 -5.89 -2.78 -0.928 0.37978E+04
35 diopside 21.68 16.95 -4.73 -0.473 0.64473E+04
37 dolomite,ordered 3.05 -0.36 -3.40 -0.567 0.46422E+04
46 greenalite 22.57 18.03 -4.54 -0.379 0.61980E+04
55 magnesite 2.40 -0.17 -2.57 -0.857 0.35096E+04
56 magnetite 28.64 27.94 -0.70 -0.057 0.95529E+03
59 magnesioferrite 36.36 32.38 -3.98 -0.325 0.54352E+04
70 pyrrhotite -3.74 -6.42 -2.67 -0.891 0.36472E+04
71 pyrrhotiteFe0.875 -6.07 -7.89 -1.83 -0.672 0.24919E+04
72 quartz -3.75 -5.89 -2.15 -0.715 0.29274E+04
77 siderite -1.76 -4.61 -2.85 -0.951 0.38920E+04
81 talc 23.39 19.55 -3.84 -0.226 0.52395E+04
85 tridymite -3.25 -5.89 -2.64 -0.880 0.36013E+04
88 troilite-low -4.00 -6.42 -2.41 -0.804 0.32911E+04
92 wollastonite 13.43 8.47 -4.96 -0.992 0.67672E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.89 -2.38 -0.793 0.32467E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67100E+04
105 dolomite,disordered 4.07 -0.36 -4.42 -0.737 0.60334E+04
106 ferrous-oxide 13.53 9.94 -3.60 -0.899 0.49049E+04
110 silica-amorphous -2.46 -5.89 -3.43 -1.144 0.46832E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0380000 g
New total amount of reactant added: 0.0390000 g
Solids and gases carried
Charge balance check after fractionation or titration: TBAL = 0.3001E-15
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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 = 6 Loop limit = 400
Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0390000
Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01
Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000
Stoichiometric ionic strength = .2731451E-03 Osmotic coef. = 0.9914
True ionic strength = .2961017E-03
Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07
Log Log Log
Species(n) Molality Molality Activity Activity Gamma Gamma
1 H+ 0.27258E-09 -9.5645 0.26257E-09 -9.5808 0.96327E+00 -0.0163
2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000
3 Cl- 0.13801E-03 -3.8601 0.13292E-03 -3.8764 0.96313E+00 -0.0163
4 SO4-- 0.20718E-04 -4.6836 0.18814E-04 -4.7255 0.90810E+00 -0.0419
5 HCO3- 0.10879E-04 -4.9634 0.10478E-04 -4.9797 0.96314E+00 -0.0163
6 HS- 0.17473E-06 -6.7576 0.16829E-06 -6.7739 0.96313E+00 -0.0163
7 H4SiO4 0.11747E-05 -5.9301 0.11747E-05 -5.9301 0.10000E+01 0.0000
8 Ca++ 0.18523E-04 -4.7323 0.16819E-04 -4.7742 0.90799E+00 -0.0419
9 Mg++ 0.19119E-04 -4.7185 0.17359E-04 -4.7605 0.90794E+00 -0.0419
10 Fe++ 0.66433E-09 -9.1776 0.60318E-09 -9.2196 0.90795E+00 -0.0419
11 Na+ 0.16021E-03 -3.7953 0.15430E-03 -3.8116 0.96312E+00 -0.0163
12 HSiO3- 0.67058E-06 -6.1736 0.64585E-06 -6.1899 0.96313E+00 -0.0163
13 Ca(HSiO3)+ 0.11516E-09 -9.9387 0.11092E-09 -9.9550 0.96315E+00 -0.0163
14 Mg(HSiO3)+ 0.21137E-09 -9.6750 0.20358E-09 -9.6913 0.96315E+00 -0.0163
15 NaHSiO3,aq 0.67354E-08 -8.1716 0.67354E-08 -8.1716 0.10000E+01 0.0000
16 CH4,aq 0.12051E-12 -12.9190 0.12050E-12 -12.9190 0.99994E+00 0.0000
21 CO,aq 0.15743E-19 -19.8029 0.15743E-19 -19.8029 0.10000E+01 0.0000
22 CO2,aq 0.60267E-08 -8.2199 0.60263E-08 -8.2199 0.99994E+00 0.0000
23 CO3-2 0.20826E-05 -5.6814 0.18911E-05 -5.7233 0.90807E+00 -0.0419
24 CaCO3,aq 0.67350E-07 -7.1717 0.67350E-07 -7.1717 0.10000E+01 0.0000
25 Ca(HCO3)+ 0.20333E-08 -8.6918 0.19583E-08 -8.7081 0.96315E+00 -0.0163
26 CaCl+ 0.11817E-08 -8.9275 0.11381E-08 -8.9438 0.96315E+00 -0.0163
27 CaCl2,aq 0.67085E-13 -13.1734 0.67085E-13 -13.1734 0.10000E+01 0.0000
28 CaOH+ 0.97425E-08 -8.0113 0.93835E-08 -8.0276 0.96315E+00 -0.0163
29 CaSO4,aq 0.40727E-07 -7.3901 0.40727E-07 -7.3901 0.10000E+01 0.0000
30 HCl,aq 0.68450E-14 -14.1646 0.68450E-14 -14.1646 0.10000E+01 0.0000
35 FeCl+ 0.57432E-13 -13.2408 0.55315E-13 -13.2572 0.96315E+00 -0.0163
38 FeO,aq 0.34540E-10 -10.4617 0.34540E-10 -10.4617 0.10000E+01 0.0000
39 FeOH+ 0.11605E-08 -8.9353 0.11178E-08 -8.9517 0.96315E+00 -0.0163
40 HFeO2- 0.21702E-09 -9.6635 0.20902E-09 -9.6798 0.96313E+00 -0.0163
41 FeO+ 0.97880E-15 -15.0093 0.94273E-15 -15.0256 0.96315E+00 -0.0163
43 FeO2- 0.15056E-11 -11.8223 0.14501E-11 -11.8386 0.96313E+00 -0.0163
44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000
45 H2,aq 0.22643E-09 -9.6451 0.22641E-09 -9.6451 0.99994E+00 0.0000
46 MgCO3,aq 0.31179E-07 -7.5061 0.31179E-07 -7.5061 0.10000E+01 0.0000
47 Mg(HCO3)+ 0.20462E-08 -8.6891 0.19708E-08 -8.7054 0.96315E+00 -0.0163
48 MgCl+ 0.17517E-08 -8.7565 0.16871E-08 -8.7728 0.96315E+00 -0.0163
49 MgOH+ 0.14237E-06 -6.8466 0.13712E-06 -6.8629 0.96315E+00 -0.0163
50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000
51 NaOH,aq 0.36855E-08 -8.4335 0.36855E-08 -8.4335 0.10000E+01 0.0000
53 OH- 0.40326E-04 -4.3944 0.38839E-04 -4.4107 0.96312E+00 -0.0163
56 H2S,aq 0.42756E-09 -9.3690 0.42753E-09 -9.3690 0.99994E+00 0.0000
57 S2-2 0.19902E-16 -16.7011 0.18073E-16 -16.7430 0.90807E+00 -0.0419
63 SO3-2 0.14352E-14 -14.8431 0.13035E-14 -14.8849 0.90827E+00 -0.0418
64 HSO3- 0.56338E-17 -17.2492 0.54261E-17 -17.2655 0.96313E+00 -0.0163
65 HSO4- 0.48500E-12 -12.3143 0.46713E-12 -12.3306 0.96316E+00 -0.0163
67 S2O3-2 0.54614E-16 -16.2627 0.49593E-16 -16.3046 0.90807E+00 -0.0419
Charge balance for all species = 0.2993E-15
Component Molality Aq.molality ppm log[A(N)/A(H+)**Z]
(total)
1 H+ 0.2725814E-09 -.4333570E-04 -.4367930E-01 0.0000
2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000
3 Cl- 0.1380056E-03 0.1380119E-03 0.4892882E+01 5.7043
4 SO4-- 0.2071833E-04 0.2075900E-04 0.1994120E+01 14.4360
5 HCO3- 0.1087899E-04 0.1307022E-04 0.7974996E+00 4.6010
6 HS- 0.1747300E-06 0.1752139E-06 0.5794608E-02 2.8068
7 H4SiO4 0.1174741E-05 0.1852380E-05 0.1780403E+00 -5.9301
8 Ca++ 0.1852284E-04 0.1864399E-04 0.7472055E+00 14.3873
9 Mg++ 0.1911945E-04 0.1929701E-04 0.4691436E+00 14.4010
10 Fe++ 0.6643290E-09 0.2079500E-08 0.1161325E-03 9.9420
11 Na+ 0.1602111E-03 0.1602249E-03 0.3683497E+01 5.7691
Component Tot moles Aq. moles Solid moles Gas moles
1 H+ -.9664002E-03 -.4333496E-04 -.9230652E-03 0.0000000E+00
2 H2O 0.5550752E+02 0.5550734E+02 0.1787597E-03 0.0000000E+00
3 Cl- 0.1380095E-03 0.1380095E-03 0.0000000E+00 0.0000000E+00
4 SO4-- 0.2632272E-04 0.2075864E-04 0.5564078E-05 0.0000000E+00
5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00
6 HS- -.5143598E-06 0.1752109E-06 -.6895707E-06 0.0000000E+00
7 H4SiO4 0.2849700E-03 0.1852348E-05 0.2831177E-03 0.0000000E+00
8 Ca++ 0.1864367E-04 0.1864367E-04 0.0000000E+00 0.0000000E+00
9 Mg++ 0.4439732E-03 0.1929668E-04 0.4246765E-03 0.0000000E+00
10 Fe++ 0.4207745E-04 0.2079464E-08 0.4207537E-04 0.0000000E+00
11 Na+ 0.1602221E-03 0.1602221E-03 0.0000000E+00 0.0000000E+00
Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999994E+03 g
Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0390000
Log Log Vol
Gas or mineral Moles Moles Grams Grams Wt.% (cm3)
hematite 0.1982E-04 -4.703 0.3165E-02 -2.500 7.415 0.5999E-03
lizardite 0.1416E-03 -3.849 0.3923E-01 -1.406 91.90 0.1507E-01
pyrite 0.2437E-05 -5.613 0.2924E-03 -3.534 0.6851 0.5834E-04
Partial press. Fugacity coef Log fugacity
Gas or Mineral Mole fraction or activity Activity coef Log activity
hematite 0.1000E+01 0.1000E+01 1.0000 0.000
lizardite 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 = 0.042685 g Volume = 0.015728 cm3
Porosity: 98.4513% V(tot) - V(min): 0.99987E+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: 0.0390000 g log = -1.4089
Original solution: 999.9992902 g
Original solution / Rock added: 25641.01 (Water/Rock Ratio), log = 4.4089
Gas composition at saturation ( 1 iterations)
-------------------------------------------------
Temperature: 25.0000 deg.C
Sat. pressure: 0.0312 bar
Gas Mole fraction phi Fugacity Partial P(bar)
H2O,gas 0.9945E+00 0.9991 0.3099E-01 0.3102E-01
CO2,gas 0.5730E-05 1.0005 0.1788E-06 0.1788E-06
CH4,gas 0.3230E-08 1.0008 0.1008E-09 0.1008E-09
H2,gas 0.9344E-05 1.0000 0.2915E-06 0.2915E-06
H2S,gas 0.1137E-06 0.9998 0.3545E-08 0.3546E-08
S2,gas 0.1847E-27 1.0000 0.5760E-29 0.5760E-29
CO,gas 0.5196E-15 1.0000 0.1621E-16 0.1621E-16
SO3,gas 0.5533E-46 1.0000 0.1726E-47 0.1726E-47
O2,gas 0.5492E-02 1.0000 0.1713E-03 0.1713E-03
SO2,gas 0.2249E-23 1.0000 0.7016E-25 0.7016E-25
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
49 hematite 18.00 18.00 0.00 0.000 0.00000E+00
54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11
69 pyrite -24.65 -24.65 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
1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509
2 CO2,gas -6.81 -14.56 -7.75 -2.583 0.10570E+05 -6.748
3 CH4,gas 3.97 -7.03 -11.00 -2.749 0.15002E+05 -9.996
4 H2,gas 9.42 1.88 -7.54 -4.306 0.10280E+05 -6.535
5 H2S,gas -6.90 -16.35 -9.45 -4.725 0.12893E+05 -8.450
6 S2,gas -6.24 -36.48 -30.24 -4.652 0.41255E+05 -29.240
7 CO,gas 5.11 -12.68 -17.79 -5.474 0.24271E+05 -16.790
8 SO3,gas 24.88 -23.89 -48.76 -12.191 0.66527E+05 -47.763
9 O2,gas 66.26 -3.77 -70.02 -46.683 0.95533E+05 -69.024
10 SO2,gas 4.15 -22.00 -26.15 -6.974 0.35681E+05 -25.154
11 HCl,gas 7.30 -13.46 -20.76 -10.380 0.28322E+05 -20.760
19 ankerite -0.28 -4.79 -4.51 -0.752 0.61582E+04
22 aragonite 2.03 -0.17 -2.20 -0.734 0.30040E+04
23 brucite 16.44 14.40 -2.04 -0.407 0.27778E+04
24 calcite 1.87 -0.17 -2.04 -0.681 0.27867E+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
29 coesite -3.00 -5.93 -2.93 -0.976 0.39950E+04
31 cristobalite -3.11 -5.93 -2.82 -0.940 0.38462E+04
35 diopside 21.68 16.93 -4.75 -0.475 0.64826E+04
37 dolomite,ordered 3.05 -0.33 -3.38 -0.563 0.46110E+04
46 greenalite 22.57 17.97 -4.61 -0.384 0.62830E+04
55 magnesite 2.40 -0.16 -2.56 -0.853 0.34925E+04
56 magnetite 28.64 27.94 -0.70 -0.057 0.95136E+03
59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54030E+04
70 pyrrhotite -3.74 -6.41 -2.67 -0.890 0.36413E+04
71 pyrrhotiteFe0.875 -6.07 -7.89 -1.82 -0.671 0.24875E+04
72 quartz -3.75 -5.93 -2.18 -0.727 0.29758E+04
77 siderite -1.76 -4.62 -2.86 -0.954 0.39032E+04
81 talc 23.39 19.48 -3.91 -0.230 0.53363E+04
85 tridymite -3.25 -5.93 -2.68 -0.892 0.36497E+04
88 troilite-low -4.00 -6.41 -2.41 -0.803 0.32852E+04
92 wollastonite 13.43 8.46 -4.97 -0.995 0.67863E+04
94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04
96 chalcedony -3.51 -5.93 -2.42 -0.805 0.32951E+04
100 gypsum -4.58 -9.50 -4.92 -1.230 0.67103E+04
105 dolomite,disordered 4.07 -0.33 -4.40 -0.733 0.60022E+04
106 ferrous-oxide 13.53 9.94 -3.59 -0.898 0.49010E+04
110 silica-amorphous -2.46 -5.93 -3.47 -1.156 0.47316E+04
Calculations done for 25.0000 Deg. C; 10.0000 bar
Next reactant titration increment of: 0.0010000 g
Current total amount of reactant added: 0.0390000 g
New total amount of reactant added: 0.0400000 g
Mixing fraction reached given limit of 0.4000E-01
TOTMIX = 0.4000E-01 Execution stopped.