File SKIP_SPECIES.TXT lists species and minerals omitted from the calculations due to given T, P, option switches, or suppression in CHIMRUN, or are suppressed in the SOLTHERM database. It also lists minerals for which density is not specified in SOLTHERM. This is an extended P(to 5 kB), T(to 600 C) run (CON_FLAG = 1). methanol,aq is suppressed in SOLTHERM data file. methanol,aq is suppressed in SOLTHERM data file. CuCl4-3 is suppressed in SOLTHERM data file. H2BO3- is suppressed in SOLTHERM data file. UO2CO3,aq is suppressed in SOLTHERM data file. UO2SO4,aq is suppressed in SOLTHERM data file. UO2Cl2,aq is suppressed in SOLTHERM data file. UO2F2,aq is suppressed in SOLTHERM data file. PO4-3 is suppressed in SOLTHERM data file. H2PO4- is suppressed in SOLTHERM data file. H3PO4 is suppressed in SOLTHERM data file. amesite is suppressed in SOLTHERM data file. antigorite is suppressed in SOLTHERM data file. goethite is suppressed in THIS RUN. goethite is suppressed in THIS RUN. sapphirine-Fe(221) is suppressed in SOLTHERM data file. sapphirine(221) is suppressed in SOLTHERM data file. talc-prl is suppressed in SOLTHERM data file. PrO1.833(s) is suppressed in SOLTHERM data file. niter-NH4 is suppressed in SOLTHERM data file. FMQ_HS-1 is suppressed in THIS RUN. kf-ab-equil is suppressed in THIS RUN. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Species No. Charge Tot.moles Trial molality Gamma Mixing solution H+ 1 1. -0.12519E-01 0.43157E-10 0.9573 0.00000000E+00 H2O 2 0. 0.55507E+02 0.10000E+01 1.0000 0.00000000E+00 Cl- 3 -1. 0.13843E-03 0.13843E-03 0.9570 0.00000000E+00 SO4-- 4 -2. 0.35974E-04 0.63210E-12 0.8854 0.00000000E+00 HCO3- 5 -1. 0.13070E-04 0.91341E-06 0.9570 0.00000000E+00 HS- 6 -1. -0.65812E-05 0.56465E-05 0.9570 0.00000000E+00 H4SiO4 7 0. 0.36462E-02 0.10370E-08 1.0000 0.00000000E+00 Ca++ 8 2. 0.67859E-04 0.67512E-04 0.8852 0.00000000E+00 Mg++ 9 2. 0.56806E-02 0.52758E-04 0.8852 0.00000000E+00 Fe++ 10 2. 0.53838E-03 0.19021E-09 0.8852 0.00000000E+00 Na+ 11 1. 0.16200E-03 0.16199E-03 0.9570 0.00000000E+00 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1384E-07 The following parameters were given: ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000 SLIM = 0.100000E+03 TEMP = 25.0000 SINC = 0.1000E+01 TEMPC = 0.0000 TOTMIX = 0.499000E+00 ENTH = 0.0000 SENTH = 0.0000 DENTH = 0.0000 TOTWAT = 90.0000 SOLMIN = 0.0000E+00 RM = 0.0000 AQGRM = 999.9993 SUPRNT = 0.1000E-19 VBOX-1 = 1.1996 RHOFRS = 0.0000 RHOROC = 2.5000 The following options were selected: CONFLG = 1 C = 3 IFRAC = 0 IPUNCH = 2 NLOOP = 400 ISTEP = 2 LIMSOL = 1 LOOC = 0 IENTH = 0 ITREF = 0 IDEAL = 0 IPSAT = 1 INCREM = 0 INCP = 0 MINSOL = 1 NEUT = 0 AWAT = 0 CHGF = 0 Of the derived species, only those with molality > 0.10E-19 will appear in the output Species No. Charge Log K(diss) Species No. Charge Log K(diss) HSiO3- 12 -1. 9.8406 MgCO3,aq 46 0. 7.3467 Ca(HSiO3)+ 13 1. 8.8315 Mg(HCO3)+ 47 1. -1.0348 Mg(HSiO3)+ 14 1. 8.5815 MgCl+ 48 1. 0.1360 NaHSiO3,aq 15 0. 8.0107 MgOH+ 49 1. 11.6832 CH4,aq 16 0. 5.8909 NaCl,aq 50 0. 0.7782 C2H6,aq 17 0. 12.4445 NaOH,aq 51 0. 14.2026 C3H8,aq 18 0. 17.2892 O2,aq 52 0. 69.1637 C4H10,aq 19 0. 22.1901 OH- 53 -1. 13.9915 ethanol,aq 20 0. 16.7287 HO2- 54 -1. 62.8867 CO,aq 21 0. 7.1255 H2O2,aq 55 0. 51.2074 CO2,aq 22 0. -6.3405 H2S,aq 56 0. -6.9857 CO3-2 23 -2. 10.3243 S2-2 57 -2. 1.3120 CaCO3,aq 24 0. 6.9985 S3-2 58 -2. -10.2318 Ca(HCO3)+ 25 1. -1.0458 S3- 59 -1. -17.6945 CaCl+ 26 1. 0.2932 S4-2 60 -2. -21.5557 CaCl2,aq 27 0. 0.6463 S5-2 61 -2. -32.6595 CaOH+ 28 1. 12.8342 SO2,aq 62 0. 2.9858 CaSO4,aq 29 0. -2.1096 SO3-2 63 -2. 12.0425 HCl,aq 30 0. 0.7075 HSO3- 64 -1. 4.8423 HClO,aq 31 0. 42.1324 HSO4- 65 -1. -1.9757 ClO- 32 -1. 49.6787 HSO5- 66 -1. 51.8719 HClO2,aq 33 0. 90.2925 S2O3-2 67 -2. -4.7756 Fe+3 34 3. 8.7988 HS2O3- 68 -1. -6.4609 FeCl+ 35 1. 0.1612 H2S2O3,aq 69 0. -7.0455 FeCl2,aq 36 0. 8.1741 S2O4-2 70 -2. 14.7211 FeCl+2 37 2. 7.3189 HS2O4- 71 -1. 12.2305 FeO,aq 38 0. 20.4036 H2S2O4,aq 72 0. 11.8659 FeOH+ 39 1. 9.3129 S2O5-2 73 -2. 14.5003 HFeO2- 40 -1. 29.2025 S2O6-2 74 -2. 16.8455 FeO+ 41 1. 14.4453 S2O8-2 75 -2. 57.0903 FeOH+2 42 2. 11.0029 S3O6-2 76 -2. 7.7927 FeO2- 43 -1. 30.4198 S4O6-2 77 -2. -17.1639 HFeO2,aq 44 0. 20.8182 S5O6-2 78 -2. -13.2443 H2,aq 45 0. 11.5282 79 0. 13.0692 For mixed gases (JSOLS=6), log K(hydrol) = log (K*P) Log K Trial Log K Trial Mineral No. hydrol Moles Mineral No. hydrol Moles H2O,gas 1 2.509 0.0000E+00 minnesotaite 57 15.829 0.0000E+00 CO2,gas 2 -6.813 0.0000E+00 minnesotaite-Mg 58 28.600 0.0000E+00 CH4,gas 3 3.968 0.0000E+00 magnesioferrite 59 36.362 0.0000E+00 H2,gas 4 9.418 0.0000E+00 majorite 60 71.163 0.0000E+00 H2S,gas 5 -6.904 0.0000E+00 merwinite 61 72.488 0.0000E+00 S2,gas 6 -6.236 0.0000E+00 monticellite 62 31.996 0.0000E+00 CO,gas 7 5.113 0.0000E+00 periclase 63 21.386 0.0000E+00 SO3,gas 8 24.876 0.0000E+00 periclase-Fe 64 15.770 0.0000E+00 O2,gas 9 66.258 0.0000E+00 perovskite-Ca 65 30.024 0.0000E+00 SO2,gas 10 4.150 0.0000E+00 perovskite-Fe 66 27.550 0.0000E+00 HCl,gas 11 7.303 0.0000E+00 perovskite-Mg 67 30.041 0.0000E+00 fCO2,1bar20C 12 -7.788 0.0000E+00 phase_A 68 106.851 0.0000E+00 acmite 13 10.050 0.0000E+00 pyrite 69 -24.651 0.1187E-04 akermanite 14 47.757 0.0000E+00 pyrrhotite 70 -3.744 0.0000E+00 akimotoite 15 21.832 0.0000E+00 pyrrhotiteFe0.875 71 -6.066 0.0000E+00 akimotoite-Fe 16 17.450 0.0000E+00 quartz 72 -3.749 0.0000E+00 andradite 17 51.869 0.0000E+00 rankinite 73 52.032 0.0000E+00 anhydrite 18 -4.257 0.0000E+00 riebeckite 74 29.227 0.0000E+00 ankerite 19 -0.278 0.0000E+00 ringwoodite-Fe 75 21.530 0.0000E+00 anthophyllite 20 72.475 0.0000E+00 ringwoodite-Mg 76 36.819 0.0000E+00 anthophyllite-Fe 21 43.965 0.0000E+00 siderite 77 -1.758 0.0000E+00 aragonite 22 2.029 0.0000E+00 spurrite 78 76.575 0.0000E+00 brucite 23 16.437 0.1561E-03 stishovite 79 3.175 0.0000E+00 calcite 24 1.869 0.0000E+00 sulfur 80 -10.517 0.0000E+00 chrysotile 25 32.292 0.0000E+00 talc 81 23.394 0.0000E+00 chondrodite 26 76.239 0.0000E+00 talc-Fe 82 19.624 0.0000E+00 chlorite-Al-free 27 63.746 0.0000E+00 tilleyite 83 54.507 0.0000E+00 clinohumite 28 131.757 0.0000E+00 titanite-CaSi 84 19.390 0.0000E+00 coesite 29 -3.002 0.0000E+00 tridymite 85 -3.255 0.0000E+00 corundum-MgSi 30 24.711 0.0000E+00 tremolite 86 65.626 0.0000E+00 cristobalite 31 -3.111 0.0000E+00 ferroactinolite 87 53.929 0.0000E+00 cummingtonite 32 72.799 0.0000E+00 troilite-low 88 -4.005 0.0000E+00 deerite 33 138.736 0.0000E+00 wadsleyite-Fe 89 21.893 0.0000E+00 diamond 34 -4.478 0.0000E+00 wadsleyite-Mg 90 34.716 0.0000E+00 diopside 35 21.680 0.0000E+00 walstromite 91 14.758 0.0000E+00 hedenbergite 36 19.241 0.0000E+00 wollastonite 92 13.432 0.0000E+00 dolomite,ordered 37 3.047 0.0000E+00 pseudo-wollastonite 93 14.173 0.0000E+00 enstatite 38 23.936 0.0000E+00 akaganeite 94 10.870 0.0000E+00 clinoenstatite-HiP 39 25.290 0.0000E+00 calcium 95 105.272 0.0000E+00 clinoenstatite 40 23.806 0.0000E+00 chalcedony 96 -3.515 0.0000E+00 protoenstatite 41 24.693 0.0000E+00 sepiolite 97 31.532 0.0000E+00 fayalite 42 19.911 0.0000E+00 alite 98 73.679 0.0000E+00 ferrosilite 43 16.247 0.0000E+00 belite 99 38.835 0.0000E+00 forsterite 44 28.686 0.0000E+00 gypsum 100 -4.581 0.0000E+00 graphite 45 -4.987 0.0000E+00 jennite 101 29.456 0.0000E+00 greenalite 46 22.571 0.0000E+00 portlandite 102 22.804 0.0000E+00 grunerite 47 46.486 0.0000E+00 tobermorite 103 11.338 0.0000E+00 halite 48 1.573 0.0000E+00 artinite 104 19.661 0.0000E+00 hematite 49 18.001 0.0000E+00 dolomite,disordered 105 4.067 0.0000E+00 iron 50 24.455 0.0000E+00 ferrous-oxide 106 13.534 0.0000E+00 julgoldite 51 94.252 0.0000E+00 huntite 107 10.318 0.0000E+00 larnite-bredigite 52 39.143 0.0000E+00 hydromagnesite 108 30.872 0.0000E+00 lime 53 32.843 0.0000E+00 nesquehonite 109 4.998 0.0000E+00 lizardite 54 31.343 0.1823E-02 silica-amorphous 110 -2.462 0.0000E+00 magnesite 55 2.401 0.0000E+00 sodium-oxide 111 67.428 0.0000E+00 magnetite 56 28.640 0.1755E-03 112 0.000 0.0000E+00 Initial composition of reactant (wt%): SiO2 43.90 CaO 0.6000 Fe2O3 1.340 Na2O 0.9200E-02 FeO 6.490 FeS 0.6850E-01 MgO 45.90 NaCl 0.5300E-02 Sum of wt% of reactants: 98.3130 Reactant consumed: 0.4990000 g log = -0.3019 Original solution: 999.9993000 g Original solution / Rock added: 2004.01 (Water/Rock Ratio), log = 3.3019 The following minerals and/or gases with identical index are in solid solution: H2O,gas 6 CO2,gas 6 CH4,gas 6 H2,gas 6 H2S,gas 6 S2,gas 6 CO,gas 6 SO3,gas 6 SO2,gas 6 HCl,gas 6 andradite 8 diopside 5 hedenbergite 5 iron 9 magnetite 14 talc 7 talc-Fe 7 tremolite 2 ferroactinolite 2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3895628E-03 Osmotic coef. = 0.9875 True ionic strength = .5266150E-03 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43157E-10 -10.3649 0.41312E-10 -10.3839 0.95725E+00 -0.0190 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13843E-03 -3.8588 0.13247E-03 -3.8779 0.95701E+00 -0.0191 4 SO4-- 0.63210E-12 -12.1992 0.55968E-12 -12.2521 0.88542E+00 -0.0529 5 HCO3- 0.91341E-06 -6.0393 0.87416E-06 -6.0584 0.95703E+00 -0.0191 6 HS- 0.56465E-05 -5.2482 0.54037E-05 -5.2673 0.95701E+00 -0.0191 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.67512E-04 -4.1706 0.59764E-04 -4.2236 0.88524E+00 -0.0529 9 Mg++ 0.52758E-04 -4.2777 0.46699E-04 -4.3307 0.88515E+00 -0.0530 10 Fe++ 0.19021E-09 -9.7208 0.16837E-09 -9.7737 0.88517E+00 -0.0530 11 Na+ 0.16199E-03 -3.7905 0.15503E-03 -3.8096 0.95700E+00 -0.0191 12 HSiO3- 0.37865E-08 -8.4218 0.36237E-08 -8.4409 0.95701E+00 -0.0191 13 Ca(HSiO3)+ 0.23106E-11 -11.6363 0.22114E-11 -11.6553 0.95704E+00 -0.0191 14 Mg(HSiO3)+ 0.32107E-11 -11.4934 0.30727E-11 -11.5125 0.95704E+00 -0.0191 15 NaHSiO3,aq 0.37967E-10 -10.4206 0.37967E-10 -10.4206 0.10000E+01 0.0000 16 CH4,aq 0.10853E-04 -4.9645 0.10852E-04 -4.9645 0.99991E+00 0.0000 17 C2H6,aq 0.11642E-14 -14.9340 0.11641E-14 -14.9340 0.99991E+00 0.0000 21 CO,aq 0.59475E-19 -19.2257 0.59475E-19 -19.2257 0.10000E+01 0.0000 22 CO2,aq 0.79111E-10 -10.1018 0.79104E-10 -10.1018 0.99991E+00 0.0000 23 CO3-2 0.11326E-05 -5.9459 0.10028E-05 -5.9988 0.88537E+00 -0.0529 24 CaCO3,aq 0.12690E-06 -6.8965 0.12690E-06 -6.8965 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.60663E-09 -9.2171 0.58057E-09 -9.2361 0.95704E+00 -0.0191 26 CaCl+ 0.42117E-08 -8.3755 0.40308E-08 -8.3946 0.95704E+00 -0.0191 27 CaCl2,aq 0.23680E-12 -12.6256 0.23680E-12 -12.6256 0.10000E+01 0.0000 28 CaOH+ 0.22144E-06 -6.6547 0.21192E-06 -6.6738 0.95704E+00 -0.0191 29 CaSO4,aq 0.43051E-14 -14.3660 0.43051E-14 -14.3660 0.10000E+01 0.0000 30 HCl,aq 0.10734E-14 -14.9692 0.10734E-14 -14.9692 0.10000E+01 0.0000 35 FeCl+ 0.16080E-13 -13.7937 0.15389E-13 -13.8128 0.95704E+00 -0.0191 38 FeO,aq 0.38946E-09 -9.4095 0.38946E-09 -9.4095 0.10000E+01 0.0000 39 FeOH+ 0.20720E-08 -8.6836 0.19830E-08 -8.7027 0.95704E+00 -0.0191 40 HFeO2- 0.15652E-07 -7.8054 0.14979E-07 -7.8245 0.95701E+00 -0.0191 41 FeO+ 0.10301E-15 -15.9871 0.98587E-16 -16.0062 0.95704E+00 -0.0191 43 FeO2- 0.64009E-11 -11.1938 0.61257E-11 -11.2128 0.95701E+00 -0.0191 44 HFeO2,aq 0.10111E-11 -11.9952 0.10111E-11 -11.9952 0.10000E+01 0.0000 45 H2,aq 0.65167E-07 -7.1860 0.65161E-07 -7.1860 0.99991E+00 0.0000 46 MgCO3,aq 0.44474E-07 -7.3519 0.44474E-07 -7.3519 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.46215E-09 -9.3352 0.44230E-09 -9.3543 0.95704E+00 -0.0191 48 MgCl+ 0.47265E-08 -8.3255 0.45235E-08 -8.3445 0.95704E+00 -0.0191 49 MgOH+ 0.24497E-05 -5.6109 0.23445E-05 -5.6300 0.95704E+00 -0.0191 50 NaCl,aq 0.34226E-08 -8.4656 0.34226E-08 -8.4656 0.10000E+01 0.0000 51 NaOH,aq 0.23533E-07 -7.6283 0.23533E-07 -7.6283 0.10000E+01 0.0000 53 OH- 0.25794E-03 -3.5885 0.24685E-03 -3.6076 0.95699E+00 -0.0191 56 H2S,aq 0.21602E-08 -8.6655 0.21600E-08 -8.6656 0.99991E+00 0.0000 57 S2-2 0.73129E-16 -16.1359 0.64746E-16 -16.1888 0.88537E+00 -0.0529 63 SO3-2 0.12600E-19 -19.8996 0.11160E-19 -19.9523 0.88571E+00 -0.0527 Charge balance for all species = -.3720E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4315714E-10 -.2620091E-03 -.2640854E+00 0.0000 2 H2O 0.1000000E+01 0.5550852E+02 0.9999873E+06 0.0000 3 Cl- 0.1384258E-03 0.1384382E-03 0.4907974E+01 6.5061 4 SO4-- 0.6321032E-12 -.1086884E-04 -.1044062E+01 8.5158 5 HCO3- 0.9134089E-06 0.1307108E-04 0.7975486E+00 4.3255 6 HS- 0.5646466E-05 0.1651747E-04 0.5462573E+00 5.1166 7 H4SiO4 0.1037028E-08 0.4866969E-08 0.4677835E-03 -8.9842 8 Ca++ 0.6751154E-04 0.6786470E-04 0.2719840E+01 16.5443 9 Mg++ 0.5275753E-04 0.5525690E-04 0.1343385E+01 16.4371 10 Fe++ 0.1902074E-09 0.1831136E-07 0.1022619E-02 10.9941 11 Na+ 0.1619914E-03 0.1620184E-03 0.3724712E+01 6.5743 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1251877E-01 -.2619874E-03 -.1225678E-01 0.0000000E+00 2 H2O 0.5550657E+02 0.5550392E+02 0.2649893E-02 0.0000000E+00 3 Cl- 0.1384267E-03 0.1384267E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3597388E-04 -.1086794E-04 0.4684182E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6581168E-05 0.1651610E-04 -.2309727E-04 0.0000000E+00 7 H4SiO4 0.3646155E-02 0.4866566E-08 0.3646150E-02 0.0000000E+00 8 Ca++ 0.6785908E-04 0.6785908E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5680580E-02 0.5525233E-04 0.5625328E-02 0.0000000E+00 10 Fe++ 0.5383756E-03 0.1830984E-07 0.5383573E-03 0.0000000E+00 11 Na+ 0.1620049E-03 0.1620049E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1518E-17 Mass of aqueous solution: 0.999933E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1561E-03 -3.807 0.9105E-02 -2.041 1.637 0.3845E-02 lizardite 0.1823E-02 -2.739 0.5052 -0.297 90.80 0.1941 magnetite 0.1755E-03 -3.756 0.4063E-01 -1.391 7.302 0.7813E-02 pyrite 0.1187E-04 -4.925 0.1424E-02 -2.846 0.2560 0.2842E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.556346 g Volume = 0.206022 cm3 Porosity: 82.8258% V(tot) - V(min): 0.99358E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.4990000 g log = -0.3019 Original solution: 999.9993000 g Original solution / Rock added: 2004.01 (Water/Rock Ratio), log = 3.3019 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0402 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7721E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.5840E-07 1.0003 0.2348E-08 0.2347E-08 CH4,gas 0.2258E+00 1.0006 0.9080E-02 0.9075E-02 H2,gas 0.2087E-02 1.0000 0.8389E-04 0.8389E-04 H2S,gas 0.4458E-06 0.9997 0.1791E-07 0.1792E-07 S2,gas 0.4417E-31 1.0000 0.1775E-32 0.1775E-32 CO,gas 0.1524E-14 1.0000 0.6123E-16 0.6123E-16 SO3,gas 0.3162E-55 1.0000 0.1271E-56 0.1271E-56 O2,gas 0.5147E-07 1.0000 0.2069E-08 0.2069E-08 SO2,gas 0.3700E-30 1.0000 0.1487E-31 0.1487E-31 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.24235E-10 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -16.44 -9.63 -3.210 0.13137E+05 -8.629 3 CH4,gas 3.97 0.93 -3.04 -0.760 0.41500E+04 -2.042 4 H2,gas 9.42 4.34 -5.08 -2.901 0.69255E+04 -4.076 5 H2S,gas -6.90 -15.65 -8.75 -4.373 0.11933E+05 -7.747 6 S2,gas -6.24 -39.99 -33.75 -5.192 0.46046E+05 -32.751 7 CO,gas 5.11 -12.10 -17.21 -5.296 0.23483E+05 -16.213 8 SO3,gas 24.88 -33.02 -57.90 -14.474 0.78986E+05 -56.896 9 O2,gas 66.26 -8.68 -74.94 -49.962 0.10224E+06 -73.942 10 SO2,gas 4.15 -28.68 -32.83 -8.754 0.44786E+05 -31.828 11 HCl,gas 7.30 -14.26 -21.56 -10.782 0.29420E+05 -21.564 22 aragonite 2.03 0.10 -1.93 -0.642 0.26286E+04 24 calcite 1.87 0.10 -1.77 -0.589 0.24113E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 34 diamond -4.48 -7.76 -3.28 -0.937 0.44746E+04 37 dolomite,ordered 3.05 0.10 -2.95 -0.492 0.40252E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 45 graphite -4.99 -7.76 -2.77 -0.792 0.37805E+04 49 hematite 18.00 17.65 -0.35 -0.043 0.48406E+03 55 magnesite 2.40 -0.01 -2.41 -0.802 0.32821E+04 59 magnesioferrite 36.36 34.08 -2.28 -0.186 0.31092E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.99 -4.78 -1.194 0.65161E+04 70 pyrrhotite -3.74 -4.66 -0.91 -0.304 0.12462E+04 71 pyrrhotiteFe0.875 -6.07 -6.57 -0.50 -0.185 0.68775E+03 77 siderite -1.76 -5.45 -3.69 -1.230 0.50352E+04 88 troilite-low -4.00 -4.66 -0.65 -0.217 0.89009E+03 94 akaganeite 10.87 8.82 -2.05 -0.443 0.27931E+04 104 artinite 19.66 16.43 -3.23 -0.294 0.44047E+04 105 dolomite,disordered 4.07 0.10 -3.97 -0.662 0.54164E+04 106 ferrous-oxide 13.53 10.99 -2.54 -0.635 0.34656E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 0.4990000 g New total amount of reactant added: 1.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 27 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .5276330E-03 Osmotic coef. = 1.0246 True ionic strength = .7899491E-03 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.33920E-10 -10.4695 0.32291E-10 -10.4909 0.95197E+00 -0.0214 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13935E-03 -3.8559 0.13261E-03 -3.8774 0.95161E+00 -0.0215 4 SO4-- 0.97106E-25 -25.0128 0.84079E-25 -25.0753 0.86585E+00 -0.0626 5 HCO3- 0.84820E-20 -20.0715 0.80719E-20 -20.0930 0.95165E+00 -0.0215 6 HS- 0.11128E-03 -3.9536 0.10590E-03 -3.9751 0.95161E+00 -0.0215 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.17416E-03 -3.7591 0.15075E-03 -3.8217 0.86559E+00 -0.0627 9 Mg++ 0.32966E-04 -4.4819 0.28531E-04 -4.5447 0.86547E+00 -0.0628 10 Fe++ 0.18206E-08 -8.7398 0.15757E-08 -8.8025 0.86550E+00 -0.0627 11 Na+ 0.16588E-03 -3.7802 0.15785E-03 -3.8017 0.95160E+00 -0.0215 12 HSiO3- 0.48717E-08 -8.3123 0.46360E-08 -8.3339 0.95161E+00 -0.0215 13 Ca(HSiO3)+ 0.74989E-11 -11.1250 0.71363E-11 -11.1465 0.95166E+00 -0.0215 14 Mg(HSiO3)+ 0.25238E-11 -11.5980 0.24017E-11 -11.6195 0.95166E+00 -0.0215 15 NaHSiO3,aq 0.49460E-10 -10.3057 0.49460E-10 -10.3057 0.10000E+01 0.0000 16 CH4,aq 0.13073E-04 -4.8836 0.13071E-04 -4.8837 0.99988E+00 -0.0001 17 C2H6,aq 0.47000E-18 -18.3279 0.46994E-18 -18.3280 0.99988E+00 -0.0001 23 CO3-2 0.13683E-19 -19.8638 0.11846E-19 -19.9264 0.86578E+00 -0.0626 26 CaCl+ 0.10695E-07 -7.9708 0.10178E-07 -7.9924 0.95166E+00 -0.0215 27 CaCl2,aq 0.59849E-12 -12.2229 0.59849E-12 -12.2229 0.10000E+01 0.0000 28 CaOH+ 0.71865E-06 -6.1435 0.68391E-06 -6.1650 0.95166E+00 -0.0215 30 HCl,aq 0.83982E-15 -15.0758 0.83982E-15 -15.0758 0.10000E+01 0.0000 35 FeCl+ 0.15148E-12 -12.8196 0.14416E-12 -12.8412 0.95166E+00 -0.0215 38 FeO,aq 0.59658E-08 -8.2243 0.59658E-08 -8.2243 0.10000E+01 0.0000 39 FeOH+ 0.24949E-07 -7.6030 0.23743E-07 -7.6245 0.95166E+00 -0.0215 40 HFeO2- 0.30848E-06 -6.5108 0.29356E-06 -6.5323 0.95161E+00 -0.0215 41 FeO+ 0.20689E-16 -16.6843 0.19689E-16 -16.7058 0.95166E+00 -0.0215 43 FeO2- 0.21042E-11 -11.6769 0.20024E-11 -11.6985 0.95161E+00 -0.0215 44 HFeO2,aq 0.25834E-12 -12.5878 0.25834E-12 -12.5878 0.10000E+01 0.0000 45 H2,aq 0.23423E-03 -3.6304 0.23421E-03 -3.6304 0.99988E+00 -0.0001 48 MgCl+ 0.29069E-08 -8.5366 0.27664E-08 -8.5581 0.95166E+00 -0.0215 49 MgOH+ 0.19256E-05 -5.7154 0.18325E-05 -5.7370 0.95166E+00 -0.0215 50 NaCl,aq 0.34885E-08 -8.4574 0.34885E-08 -8.4574 0.10000E+01 0.0000 51 NaOH,aq 0.30658E-07 -7.5135 0.30658E-07 -7.5135 0.10000E+01 0.0000 53 OH- 0.33188E-03 -3.4790 0.31581E-03 -3.5006 0.95158E+00 -0.0216 56 H2S,aq 0.33090E-07 -7.4803 0.33086E-07 -7.4804 0.99988E+00 -0.0001 57 S2-2 0.79909E-17 -17.0974 0.69184E-17 -17.1600 0.86578E+00 -0.0626 Charge balance for all species = -.3722E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3392007E-10 -.3940444E-03 -.3971633E+00 0.0000 2 H2O 0.1000000E+01 0.5550883E+02 0.9999838E+06 0.0000 3 Cl- 0.1393484E-03 0.1393655E-03 0.4940803E+01 6.6135 4 SO4-- 0.9710645E-25 -.7163149E-04 -.6880867E+01 -4.0935 5 HCO3- 0.8482010E-20 0.1307299E-04 0.7976575E+00 -9.6021 6 HS- 0.1112832E-03 0.1829478E-03 0.6050301E+01 6.5158 7 H4SiO4 0.1037017E-08 0.5968210E-08 0.5736228E-03 -8.9842 8 Ca++ 0.1741597E-03 0.1748890E-03 0.7009031E+01 17.1601 9 Mg++ 0.3296582E-04 0.3489433E-04 0.8483303E+00 16.4371 10 Fe++ 0.1820555E-08 0.3412198E-06 0.1905563E-01 12.1793 11 Na+ 0.1658842E-03 0.1659184E-03 0.3814338E+01 6.6892 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3763262E-01 -.3939544E-03 -.3723867E-01 0.0000000E+00 2 H2O 0.5550452E+02 0.5549615E+02 0.8367611E-02 0.0000000E+00 3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5695465E-04 -.7161512E-04 0.1285698E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1976988E-04 0.1829060E-03 -.2026759E-03 0.0000000E+00 7 H4SiO4 0.1095308E-01 0.5966847E-08 0.1095307E-01 0.0000000E+00 8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1706451E-01 0.3488636E-04 0.1702962E-01 0.0000000E+00 10 Fe++ 0.1617285E-02 0.3411418E-06 0.1616943E-02 0.0000000E+00 11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999796E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6000E-03 -3.222 0.3500E-01 -1.456 2.089 0.1478E-01 lizardite 0.5477E-02 -2.261 1.518 0.181 90.56 0.5830 magnetite 0.5513E-03 -3.259 0.1276 -0.894 7.616 0.2454E-01 pyrite -.3705E-04 1.000 -.4446E-02 1.000 -.2653 -.8870E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 1.675779 g Volume = 0.621454 cm3 Porosity: 61.1494% V(tot) - V(min): 0.97815E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 1.4990000 g log = 0.1758 Original solution: 999.9993000 g Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.3436 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9105E-01 0.9907 0.3099E-01 0.3129E-01 CO2,gas 0.4920E-22 1.0021 0.1694E-22 0.1691E-22 CH4,gas 0.3169E-01 1.0044 0.1094E-01 0.1089E-01 H2,gas 0.8773E+00 1.0002 0.3015E+00 0.3015E+00 H2S,gas 0.8003E-06 0.9976 0.2743E-06 0.2750E-06 S2,gas 0.9382E-37 1.0000 0.3224E-37 0.3224E-37 CO,gas 0.4623E-26 1.0000 0.1588E-26 0.1588E-26 SO3,gas 0.3395E-69 1.0000 0.1167E-69 0.1167E-69 O2,gas 0.4660E-15 1.0000 0.1601E-15 0.1601E-15 SO2,gas 0.1427E-40 1.0000 0.4905E-41 0.4905E-41 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -30.58 -23.77 -7.924 0.32430E+05 -22.771 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 7.90 -1.52 -0.869 0.20746E+04 -0.521 5 H2S,gas -6.90 -14.47 -7.56 -3.781 0.10316E+05 -6.562 6 S2,gas -6.24 -44.73 -38.49 -5.922 0.52514E+05 -37.492 7 CO,gas 5.11 -22.69 -27.80 -8.554 0.37926E+05 -26.799 8 SO3,gas 24.88 -46.06 -70.93 -17.733 0.96773E+05 -69.933 9 O2,gas 66.26 -15.80 -82.05 -54.702 0.11194E+06 -81.054 10 SO2,gas 4.15 -38.16 -42.31 -11.282 0.57722E+05 -41.309 11 HCl,gas 7.30 -14.37 -21.67 -10.836 0.29565E+05 -21.671 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 42 fayalite 19.91 15.37 -4.54 -0.648 0.61890E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 18.57 -4.00 -0.333 0.54593E+04 49 hematite 18.00 16.46 -1.54 -0.187 0.21010E+04 50 iron 24.46 20.08 -4.38 -0.922 0.59730E+04 59 magnesioferrite 36.36 32.90 -3.46 -0.283 0.47261E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.18 -3.59 -0.898 0.48992E+04 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 70 pyrrhotite -3.74 -2.29 1.46 0.486 -0.19877E+04 71 pyrrhotiteFe0.875 -6.07 -4.79 1.28 0.470 -0.17425E+04 88 troilite-low -4.00 -2.29 1.72 0.573 -0.23438E+04 94 akaganeite 10.87 8.23 -2.64 -0.571 0.36016E+04 106 ferrous-oxide 13.53 12.18 -1.36 -0.339 0.18486E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 10 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .4630981E-03 Osmotic coef. = 1.0567 True ionic strength = .7627486E-03 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29004E-10 -10.5375 0.27625E-10 -10.5587 0.95247E+00 -0.0211 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13935E-03 -3.8559 0.13268E-03 -3.8772 0.95212E+00 -0.0213 4 SO4-- 0.25361E-25 -25.5958 0.22005E-25 -25.6575 0.86767E+00 -0.0616 5 HCO3- 0.66367E-20 -20.1780 0.63191E-20 -20.1993 0.95215E+00 -0.0213 6 HS- 0.37184E-04 -4.4296 0.35403E-04 -4.4510 0.95212E+00 -0.0213 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.17404E-03 -3.7594 0.15096E-03 -3.8211 0.86742E+00 -0.0618 9 Mg++ 0.24077E-04 -4.6184 0.20882E-04 -4.6802 0.86730E+00 -0.0618 10 Fe++ 0.13748E-08 -8.8618 0.11924E-08 -8.9236 0.86733E+00 -0.0618 11 Na+ 0.16588E-03 -3.7802 0.15793E-03 -3.8015 0.95210E+00 -0.0213 12 HSiO3- 0.56915E-08 -8.2448 0.54189E-08 -8.2661 0.95212E+00 -0.0213 13 Ca(HSiO3)+ 0.87731E-11 -11.0568 0.83534E-11 -11.0781 0.95216E+00 -0.0213 14 Mg(HSiO3)+ 0.21580E-11 -11.6660 0.20547E-11 -11.6872 0.95216E+00 -0.0213 15 NaHSiO3,aq 0.57842E-10 -10.2378 0.57842E-10 -10.2378 0.10000E+01 0.0000 16 CH4,aq 0.13073E-04 -4.8836 0.13072E-04 -4.8837 0.99989E+00 0.0000 17 C2H6,aq 0.42519E-18 -18.3714 0.42514E-18 -18.3715 0.99989E+00 0.0000 23 CO3-2 0.12495E-19 -19.9033 0.10840E-19 -19.9650 0.86760E+00 -0.0617 26 CaCl+ 0.10710E-07 -7.9702 0.10197E-07 -7.9915 0.95216E+00 -0.0213 27 CaCl2,aq 0.59998E-12 -12.2219 0.59998E-12 -12.2219 0.10000E+01 0.0000 28 CaOH+ 0.84076E-06 -6.0753 0.80054E-06 -6.0966 0.95216E+00 -0.0213 30 HCl,aq 0.71887E-15 -15.1434 0.71887E-15 -15.1434 0.10000E+01 0.0000 35 FeCl+ 0.11464E-12 -12.9407 0.10915E-12 -12.9620 0.95216E+00 -0.0213 38 FeO,aq 0.61684E-08 -8.2098 0.61684E-08 -8.2098 0.10000E+01 0.0000 39 FeOH+ 0.22057E-07 -7.6564 0.21002E-07 -7.6777 0.95216E+00 -0.0213 40 HFeO2- 0.37263E-06 -6.4287 0.35479E-06 -6.4500 0.95212E+00 -0.0213 41 FeO+ 0.17397E-16 -16.7595 0.16565E-16 -16.7808 0.95216E+00 -0.0213 43 FeO2- 0.24176E-11 -11.6166 0.23018E-11 -11.6379 0.95212E+00 -0.0213 44 HFeO2,aq 0.25406E-12 -12.5951 0.25406E-12 -12.5951 0.10000E+01 0.0000 45 H2,aq 0.25892E-03 -3.5868 0.25889E-03 -3.5869 0.99989E+00 0.0000 48 MgCl+ 0.21276E-08 -8.6721 0.20258E-08 -8.6934 0.95216E+00 -0.0213 49 MgOH+ 0.16465E-05 -5.7834 0.15677E-05 -5.8047 0.95216E+00 -0.0213 50 NaCl,aq 0.34921E-08 -8.4569 0.34921E-08 -8.4569 0.10000E+01 0.0000 51 NaOH,aq 0.35853E-07 -7.4455 0.35853E-07 -7.4455 0.10000E+01 0.0000 53 OH- 0.38772E-03 -3.4115 0.36915E-03 -3.4328 0.95209E+00 -0.0213 56 H2S,aq 0.94640E-08 -8.0239 0.94630E-08 -8.0240 0.99989E+00 0.0000 57 S2-2 0.80625E-18 -18.0935 0.69950E-18 -18.1552 0.86760E+00 -0.0617 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2900399E-10 -.4561235E-03 -.4597347E+00 0.0000 2 H2O 0.1000000E+01 0.5550891E+02 0.9999869E+06 0.0000 3 Cl- 0.1393492E-03 0.1393655E-03 0.4940814E+01 6.6815 4 SO4-- 0.2536096E-25 -.7780335E-04 -.7473744E+01 -4.5401 5 HCO3- 0.6636674E-20 0.1307299E-04 0.7976592E+00 -9.6407 6 HS- 0.3718382E-04 0.1149966E-03 0.3803082E+01 6.1077 7 H4SiO4 0.1037016E-08 0.6797262E-08 0.6533067E-03 -8.9842 8 Ca++ 0.1740376E-03 0.1748891E-03 0.7009046E+01 17.2963 9 Mg++ 0.2407676E-04 0.2572539E-04 0.6254215E+00 16.4371 10 Fe++ 0.1374822E-08 0.4022367E-06 0.2246320E-01 12.1938 11 Na+ 0.1658791E-03 0.1659185E-03 0.3814346E+01 6.7572 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3763262E-01 -.4560192E-03 -.3717660E-01 0.0000000E+00 2 H2O 0.5550452E+02 0.5549621E+02 0.8311780E-02 0.0000000E+00 3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5695465E-04 -.7778555E-04 0.1347402E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1976988E-04 0.1149703E-03 -.1347402E-03 0.0000000E+00 7 H4SiO4 0.1095308E-01 0.6795707E-08 0.1095307E-01 0.0000000E+00 8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1706451E-01 0.2571951E-04 0.1703879E-01 0.0000000E+00 10 Fe++ 0.1617285E-02 0.4021447E-06 0.1616882E-02 0.0000000E+00 11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4770E-17 Mass of aqueous solution: 0.999794E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6092E-03 -3.215 0.3553E-01 -1.449 2.118 0.1501E-01 lizardite 0.5477E-02 -2.261 1.518 0.181 90.45 0.5830 magnetite 0.5390E-03 -3.268 0.1248 -0.904 7.436 0.2399E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 1.677895 g Volume = 0.622016 cm3 Porosity: 61.1143% V(tot) - V(min): 0.97758E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 1.4990000 g log = 0.1758 Original solution: 999.9993000 g Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.3754 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8341E-01 0.9898 0.3099E-01 0.3131E-01 CO2,gas 0.3016E-22 1.0024 0.1135E-22 0.1132E-22 CH4,gas 0.2900E-01 1.0048 0.1094E-01 0.1089E-01 H2,gas 0.8876E+00 1.0002 0.3333E+00 0.3332E+00 H2S,gas 0.2095E-06 0.9974 0.7847E-07 0.7867E-07 S2,gas 0.5749E-38 1.0000 0.2158E-38 0.2158E-38 CO,gas 0.3133E-26 1.0000 0.1176E-26 0.1176E-26 SO3,gas 0.5952E-70 1.0000 0.2234E-70 0.2234E-70 O2,gas 0.3490E-15 1.0000 0.1310E-15 0.1310E-15 SO2,gas 0.2767E-41 1.0000 0.1039E-41 0.1039E-41 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -2.82 1.19 0.396 -0.16220E+04 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -30.76 -23.95 -7.982 0.32668E+05 -22.945 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 7.94 -1.48 -0.844 0.20153E+04 -0.477 5 H2S,gas -6.90 -15.01 -8.11 -4.053 0.11058E+05 -7.105 6 S2,gas -6.24 -45.90 -39.67 -6.102 0.54116E+05 -38.666 7 CO,gas 5.11 -22.82 -27.93 -8.594 0.38104E+05 -26.930 8 SO3,gas 24.88 -46.77 -71.65 -17.913 0.97752E+05 -70.651 9 O2,gas 66.26 -15.88 -82.14 -54.760 0.11206E+06 -81.141 10 SO2,gas 4.15 -38.83 -42.98 -11.462 0.58642E+05 -41.984 11 HCl,gas 7.30 -14.44 -21.74 -10.869 0.29658E+05 -21.739 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 42 fayalite 19.91 15.40 -4.51 -0.644 0.61494E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 18.61 -3.96 -0.330 0.54000E+04 49 hematite 18.00 16.45 -1.55 -0.188 0.21208E+04 50 iron 24.46 20.14 -4.32 -0.909 0.58938E+04 59 magnesioferrite 36.36 32.88 -3.48 -0.284 0.47459E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.19 -3.58 -0.894 0.48794E+04 69 pyrite -24.65 -25.77 -1.12 -0.263 0.15229E+04 70 pyrrhotite -3.74 -2.82 0.93 0.309 -0.12659E+04 71 pyrrhotiteFe0.875 -6.07 -5.32 0.74 0.273 -0.10108E+04 94 akaganeite 10.87 8.22 -2.65 -0.572 0.36115E+04 106 ferrous-oxide 13.53 12.19 -1.34 -0.335 0.18288E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 10 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .4436255E-03 Osmotic coef. = 1.0318 True ionic strength = .7530228E-03 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27038E-10 -10.5680 0.25757E-10 -10.5891 0.95265E+00 -0.0211 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13935E-03 -3.8559 0.13270E-03 -3.8771 0.95230E+00 -0.0212 4 SO4-- 0.22988E-26 -26.6385 0.19961E-26 -26.6998 0.86833E+00 -0.0613 5 HCO3- 0.85390E-20 -20.0686 0.81320E-20 -20.0898 0.95234E+00 -0.0212 6 HS- 0.26206E-05 -5.5816 0.24956E-05 -5.6028 0.95230E+00 -0.0212 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.17398E-03 -3.7595 0.15103E-03 -3.8209 0.86809E+00 -0.0614 9 Mg++ 0.20915E-04 -4.6795 0.18153E-04 -4.7410 0.86796E+00 -0.0615 10 Fe++ 0.11763E-08 -8.9295 0.10210E-08 -8.9910 0.86799E+00 -0.0615 11 Na+ 0.16588E-03 -3.7802 0.15796E-03 -3.8014 0.95229E+00 -0.0212 12 HSiO3- 0.61031E-08 -8.2145 0.58120E-08 -8.2357 0.95230E+00 -0.0212 13 Ca(HSiO3)+ 0.94114E-11 -11.0263 0.89629E-11 -11.0476 0.95234E+00 -0.0212 14 Mg(HSiO3)+ 0.20116E-11 -11.6964 0.19158E-11 -11.7177 0.95234E+00 -0.0212 15 NaHSiO3,aq 0.62048E-10 -10.2073 0.62048E-10 -10.2073 0.10000E+01 0.0000 16 CH4,aq 0.13073E-04 -4.8836 0.13072E-04 -4.8837 0.99990E+00 0.0000 17 C2H6,aq 0.44501E-18 -18.3516 0.44496E-18 -18.3517 0.99990E+00 0.0000 23 CO3-2 0.17232E-19 -19.7637 0.14962E-19 -19.8250 0.86826E+00 -0.0613 26 CaCl+ 0.10714E-07 -7.9700 0.10204E-07 -7.9912 0.95234E+00 -0.0212 27 CaCl2,aq 0.60046E-12 -12.2215 0.60046E-12 -12.2215 0.10000E+01 0.0000 28 CaOH+ 0.90193E-06 -6.0448 0.85895E-06 -6.0660 0.95234E+00 -0.0212 30 HCl,aq 0.67039E-15 -15.1737 0.67039E-15 -15.1737 0.10000E+01 0.0000 35 FeCl+ 0.98158E-13 -13.0081 0.93480E-13 -13.0293 0.95234E+00 -0.0212 38 FeO,aq 0.60755E-08 -8.2164 0.60755E-08 -8.2164 0.10000E+01 0.0000 39 FeOH+ 0.20252E-07 -7.6935 0.19287E-07 -7.7147 0.95234E+00 -0.0212 40 HFeO2- 0.39356E-06 -6.4050 0.37479E-06 -6.4262 0.95230E+00 -0.0212 41 FeO+ 0.16341E-16 -16.7867 0.15563E-16 -16.8079 0.95234E+00 -0.0212 43 FeO2- 0.26121E-11 -11.5830 0.24875E-11 -11.6042 0.95230E+00 -0.0212 44 HFeO2,aq 0.25600E-12 -12.5918 0.25600E-12 -12.5918 0.10000E+01 0.0000 45 H2,aq 0.24739E-03 -3.6066 0.24737E-03 -3.6067 0.99990E+00 0.0000 48 MgCl+ 0.18496E-08 -8.7329 0.17614E-08 -8.7541 0.95234E+00 -0.0212 49 MgOH+ 0.15349E-05 -5.8139 0.14617E-05 -5.8351 0.95234E+00 -0.0212 50 NaCl,aq 0.34934E-08 -8.4568 0.34934E-08 -8.4568 0.10000E+01 0.0000 51 NaOH,aq 0.38460E-07 -7.4150 0.38460E-07 -7.4150 0.10000E+01 0.0000 53 OH- 0.41576E-03 -3.3812 0.39592E-03 -3.4024 0.95227E+00 -0.0212 56 H2S,aq 0.62200E-09 -9.2062 0.62194E-09 -9.2063 0.99990E+00 0.0000 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2703763E-10 -.4813026E-03 -.4851134E+00 0.0000 2 H2O 0.1000000E+01 0.5550893E+02 0.9999880E+06 0.0000 3 Cl- 0.1393494E-03 0.1393655E-03 0.4940816E+01 6.7120 4 SO4-- 0.2298777E-26 -.7492076E-04 -.7196850E+01 -5.5216 5 HCO3- 0.8538953E-20 0.1307299E-04 0.7976596E+00 -9.5007 6 HS- 0.2620573E-05 0.7754196E-04 0.2564411E+01 4.9863 7 H4SiO4 0.1037016E-08 0.7213562E-08 0.6933191E-03 -8.9842 8 Ca++ 0.1739764E-03 0.1748891E-03 0.7009050E+01 17.3573 9 Mg++ 0.2091463E-04 0.2245136E-04 0.5458253E+00 16.4371 10 Fe++ 0.1176265E-08 0.4210673E-06 0.2351483E-01 12.1872 11 Na+ 0.1658765E-03 0.1659185E-03 0.3814349E+01 6.7877 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3763262E-01 -.4811925E-03 -.3715143E-01 0.0000000E+00 2 H2O 0.5550452E+02 0.5549624E+02 0.8283745E-02 0.0000000E+00 3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5695465E-04 -.7490363E-04 0.1318583E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1976988E-04 0.7752423E-04 -.9729411E-04 0.0000000E+00 7 H4SiO4 0.1095308E-01 0.7211912E-08 0.1095307E-01 0.0000000E+00 8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1706451E-01 0.2244622E-04 0.1704206E-01 0.0000000E+00 10 Fe++ 0.1617285E-02 0.4209710E-06 0.1616864E-02 0.0000000E+00 11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6505E-17 Mass of aqueous solution: 0.999793E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6125E-03 -3.213 0.3572E-01 -1.447 2.128 0.1509E-01 lizardite 0.5477E-02 -2.261 1.518 0.181 90.42 0.5830 magnetite 0.5274E-03 -3.278 0.1221 -0.913 7.275 0.2348E-01 troilite-low 0.3456E-04 -4.461 0.3038E-02 -2.517 0.1810 0.6284E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 1.678456 g Volume = 0.622212 cm3 Porosity: 61.1020% V(tot) - V(min): 0.97739E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 1.4990000 g log = 0.1758 Original solution: 999.9993000 g Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.3606 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8681E-01 0.9902 0.3099E-01 0.3130E-01 CO2,gas 0.3768E-22 1.0023 0.1362E-22 0.1359E-22 CH4,gas 0.3020E-01 1.0046 0.1094E-01 0.1089E-01 H2,gas 0.8830E+00 1.0002 0.3185E+00 0.3184E+00 H2S,gas 0.1434E-07 0.9975 0.5157E-08 0.5170E-08 S2,gas 0.2832E-40 1.0000 0.1021E-40 0.1021E-40 CO,gas 0.3739E-26 1.0000 0.1348E-26 0.1348E-26 SO3,gas 0.4887E-71 1.0000 0.1762E-71 0.1762E-71 O2,gas 0.3981E-15 1.0000 0.1435E-15 0.1435E-15 SO2,gas 0.2170E-42 1.0000 0.7826E-43 0.7826E-43 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -30.68 -23.87 -7.955 0.32560E+05 -22.866 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 7.92 -1.50 -0.855 0.20422E+04 -0.497 5 H2S,gas -6.90 -16.19 -9.29 -4.644 0.12671E+05 -8.288 6 S2,gas -6.24 -48.23 -41.99 -6.460 0.57288E+05 -40.991 7 CO,gas 5.11 -22.76 -27.87 -8.575 0.38023E+05 -26.870 8 SO3,gas 24.88 -47.88 -72.75 -18.188 0.99257E+05 -71.754 9 O2,gas 66.26 -15.84 -82.10 -54.734 0.11201E+06 -81.101 10 SO2,gas 4.15 -39.96 -44.11 -11.762 0.60174E+05 -43.106 11 HCl,gas 7.30 -14.47 -21.77 -10.884 0.29699E+05 -21.769 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 42 fayalite 19.91 15.39 -4.52 -0.646 0.61674E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 18.59 -3.98 -0.331 0.54269E+04 49 hematite 18.00 16.45 -1.55 -0.188 0.21118E+04 50 iron 24.46 20.11 -4.35 -0.915 0.59298E+04 59 magnesioferrite 36.36 32.89 -3.47 -0.283 0.47369E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.19 -3.58 -0.896 0.48884E+04 69 pyrite -24.65 -28.12 -3.47 -0.816 0.47308E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.51 -0.44 -0.164 0.60666E+03 94 akaganeite 10.87 8.23 -2.64 -0.572 0.36070E+04 106 ferrous-oxide 13.53 12.19 -1.35 -0.337 0.18378E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 1.4990000 g New total amount of reactant added: 2.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3721E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 10 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 2.4990000 Water: Moles liquid = 0.5549E+02 kg liquid = 0.9996E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .5358960E-03 Osmotic coef. = 0.9700 True ionic strength = .1042680E-02 Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1402E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.18659E-10 -10.7291 0.17684E-10 -10.7524 0.94778E+00 -0.0233 2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000 3 Cl- 0.14027E-03 -3.8530 0.13288E-03 -3.8765 0.94731E+00 -0.0235 4 SO4-- 0.19805E-27 -27.7032 0.16844E-27 -27.7736 0.85050E+00 -0.0703 5 HCO3- 0.63740E-21 -21.1956 0.60385E-21 -21.2191 0.94736E+00 -0.0235 6 HS- 0.29941E-05 -5.5237 0.28364E-05 -5.5472 0.94731E+00 -0.0235 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.27985E-03 -3.5531 0.23792E-03 -3.6236 0.85018E+00 -0.0705 9 Mg++ 0.10067E-04 -4.9971 0.85572E-05 -5.0677 0.85002E+00 -0.0706 10 Fe++ 0.72555E-09 -9.1393 0.61676E-09 -9.2099 0.85005E+00 -0.0706 11 Na+ 0.16976E-03 -3.7702 0.16081E-03 -3.7937 0.94729E+00 -0.0235 12 HSiO3- 0.89359E-08 -8.0489 0.84651E-08 -8.0724 0.94731E+00 -0.0235 13 Ca(HSiO3)+ 0.21708E-10 -10.6634 0.20565E-10 -10.6869 0.94737E+00 -0.0235 14 Mg(HSiO3)+ 0.13884E-11 -11.8575 0.13153E-11 -11.8810 0.94737E+00 -0.0235 15 NaHSiO3,aq 0.92003E-10 -10.0362 0.92003E-10 -10.0362 0.10000E+01 0.0000 16 CH4,aq 0.13075E-04 -4.8836 0.13073E-04 -4.8836 0.99987E+00 -0.0001 17 C2H6,aq 0.21151E-18 -18.6747 0.21148E-18 -18.6747 0.99987E+00 -0.0001 26 CaCl+ 0.16990E-07 -7.7698 0.16096E-07 -7.7933 0.94737E+00 -0.0235 27 CaCl2,aq 0.94848E-12 -12.0230 0.94848E-12 -12.0230 0.10000E+01 0.0000 28 CaOH+ 0.20804E-05 -5.6819 0.19709E-05 -5.7053 0.94737E+00 -0.0235 30 HCl,aq 0.46089E-15 -15.3364 0.46089E-15 -15.3364 0.10000E+01 0.0000 35 FeCl+ 0.59687E-13 -13.2241 0.56545E-13 -13.2476 0.94737E+00 -0.0235 38 FeO,aq 0.77857E-08 -8.1087 0.77857E-08 -8.1087 0.10000E+01 0.0000 39 FeOH+ 0.17912E-07 -7.7468 0.16969E-07 -7.7703 0.94737E+00 -0.0235 40 HFeO2- 0.73846E-06 -6.1317 0.69955E-06 -6.1552 0.94731E+00 -0.0235 41 FeO+ 0.99631E-17 -17.0016 0.94387E-17 -17.0251 0.94737E+00 -0.0235 43 FeO2- 0.33786E-11 -11.4713 0.32005E-11 -11.4948 0.94731E+00 -0.0235 44 HFeO2,aq 0.22614E-12 -12.6456 0.22614E-12 -12.6456 0.10000E+01 0.0000 45 H2,aq 0.52066E-03 -3.2834 0.52059E-03 -3.2835 0.99987E+00 -0.0001 48 MgCl+ 0.87763E-09 -9.0567 0.83143E-09 -9.0802 0.94737E+00 -0.0235 49 MgOH+ 0.10593E-05 -5.9750 0.10036E-05 -5.9984 0.94737E+00 -0.0235 50 NaCl,aq 0.35612E-08 -8.4484 0.35612E-08 -8.4484 0.10000E+01 0.0000 51 NaOH,aq 0.57028E-07 -7.2439 0.57028E-07 -7.2439 0.10000E+01 0.0000 53 OH- 0.60875E-03 -3.2156 0.57666E-03 -3.2391 0.94727E+00 -0.0235 56 H2S,aq 0.48538E-09 -9.3139 0.48531E-09 -9.3140 0.99987E+00 -0.0001 Charge balance for all species = -.3718E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1865862E-10 -.7443698E-03 -.7502575E+00 0.0000 2 H2O 0.1000000E+01 0.5550940E+02 0.9999884E+06 0.0000 3 Cl- 0.1402717E-03 0.1402931E-03 0.4973663E+01 6.8759 4 SO4-- 0.1980493E-27 -.1432387E-03 -.1375933E+02 -6.2687 5 HCO3- 0.6374027E-21 0.1307490E-04 0.7977698E+00 -10.4667 6 HS- 0.2994117E-05 0.1462333E-03 0.4836083E+01 5.2052 7 H4SiO4 0.1037003E-08 0.1008805E-07 0.9695874E-03 -8.9842 8 Ca++ 0.2798474E-03 0.2819448E-03 0.1129944E+02 17.8813 9 Mg++ 0.1006706E-04 0.1112729E-04 0.2705185E+00 16.4372 10 Fe++ 0.7255548E-09 0.7648823E-06 0.4271510E-01 12.2949 11 Na+ 0.1697591E-03 0.1698198E-03 0.3904006E+01 6.9587 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6274647E-01 -.7440908E-03 -.6200238E-01 0.0000000E+00 2 H2O 0.5550247E+02 0.5548859E+02 0.1387809E-01 0.0000000E+00 3 Cl- 0.1402406E-03 0.1402406E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7793542E-04 -.1431850E-03 0.2211205E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3295859E-04 0.1461785E-03 -.1791371E-03 0.0000000E+00 7 H4SiO4 0.1826000E-01 0.1008426E-07 0.1825999E-01 0.0000000E+00 8 Ca++ 0.2818391E-03 0.2818391E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2844844E-01 0.1112312E-04 0.2843731E-01 0.0000000E+00 10 Fe++ 0.2696193E-02 0.7645956E-06 0.2695429E-02 0.0000000E+00 11 Na+ 0.1697562E-03 0.1697562E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3469E-17 Mass of aqueous solution: 0.999655E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 2.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1047E-02 -2.980 0.6109E-01 -1.214 2.182 0.2580E-01 lizardite 0.9130E-02 -2.040 2.530 0.403 90.37 0.9720 magnetite 0.8845E-03 -3.053 0.2048 -0.689 7.314 0.3938E-01 troilite-low 0.4198E-04 -4.377 0.3691E-02 -2.433 0.1318 0.7633E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 2.799534 g Volume = 1.037892 cm3 Porosity: 48.0950% V(tot) - V(min): 0.96171E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 2.4990000 g log = 0.3978 Original solution: 999.9993000 g Original solution / Rock added: 400.16 (Water/Rock Ratio), log = 2.6022 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.7124 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4437E-01 0.9807 0.3099E-01 0.3160E-01 CO2,gas 0.9700E-24 1.0046 0.6942E-24 0.6910E-24 CH4,gas 0.1522E-01 1.0092 0.1094E-01 0.1084E-01 H2,gas 0.9404E+00 1.0005 0.6702E+00 0.6699E+00 H2S,gas 0.5677E-08 0.9951 0.4024E-08 0.4044E-08 S2,gas 0.1971E-41 1.0000 0.1404E-41 0.1404E-41 CO,gas 0.2031E-27 1.0000 0.1447E-27 0.1447E-27 SO3,gas 0.9839E-73 1.0000 0.7009E-73 0.7009E-73 O2,gas 0.4549E-16 1.0000 0.3241E-16 0.3241E-16 SO2,gas 0.9197E-44 1.0000 0.6552E-44 0.6552E-44 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -31.97 -25.16 -8.386 0.34323E+05 -24.159 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40396E+04 -1.961 4 H2,gas 9.42 8.24 -1.17 -0.671 0.16014E+04 -0.174 5 H2S,gas -6.90 -16.30 -9.40 -4.698 0.12818E+05 -8.395 6 S2,gas -6.24 -49.09 -42.85 -6.593 0.58463E+05 -41.853 7 CO,gas 5.11 -23.73 -28.84 -8.874 0.39346E+05 -27.840 8 SO3,gas 24.88 -49.28 -74.15 -18.539 0.10117E+06 -73.154 9 O2,gas 66.26 -16.49 -82.75 -55.165 0.11289E+06 -81.747 10 SO2,gas 4.15 -41.03 -45.18 -12.049 0.61643E+05 -44.184 11 HCl,gas 7.30 -14.63 -21.93 -10.966 0.29921E+05 -21.932 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 42 fayalite 19.91 15.61 -4.31 -0.615 0.58735E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 18.92 -3.65 -0.305 0.49861E+04 49 hematite 18.00 16.35 -1.66 -0.201 0.22588E+04 50 iron 24.46 20.54 -3.92 -0.824 0.53419E+04 59 magnesioferrite 36.36 32.78 -3.58 -0.292 0.48839E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.29 -3.48 -0.869 0.47414E+04 69 pyrite -24.65 -28.55 -3.90 -0.917 0.53187E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.56 -0.50 -0.183 0.67970E+03 92 wollastonite 13.43 8.90 -4.53 -0.907 0.61863E+04 94 akaganeite 10.87 8.17 -2.70 -0.583 0.36805E+04 102 portlandite 22.80 17.88 -4.92 -0.985 0.67165E+04 106 ferrous-oxide 13.53 12.29 -1.24 -0.310 0.16909E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 2.4990000 g New total amount of reactant added: 3.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3720E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 3.4990000 Water: Moles liquid = 0.5548E+02 kg liquid = 0.9995E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .6419205E-03 Osmotic coef. = 0.9745 True ionic strength = .1351348E-02 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1411E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.14078E-10 -10.8515 0.13281E-10 -10.8768 0.94339E+00 -0.0253 2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000 3 Cl- 0.14119E-03 -3.8502 0.13312E-03 -3.8758 0.94279E+00 -0.0256 4 SO4-- 0.57479E-28 -28.2405 0.47973E-28 -28.3190 0.83462E+00 -0.0785 5 HCO3- 0.15769E-21 -21.8022 0.14868E-21 -21.8277 0.94285E+00 -0.0256 6 HS- 0.34803E-05 -5.4584 0.32812E-05 -5.4840 0.94279E+00 -0.0256 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.38525E-03 -3.4143 0.32138E-03 -3.4930 0.83421E+00 -0.0787 9 Mg++ 0.57867E-05 -5.2376 0.48262E-05 -5.3164 0.83401E+00 -0.0788 10 Fe++ 0.48005E-09 -9.3187 0.40039E-09 -9.3975 0.83405E+00 -0.0788 11 Na+ 0.17364E-03 -3.7603 0.16370E-03 -3.7859 0.94276E+00 -0.0256 12 HSiO3- 0.11956E-07 -7.9224 0.11272E-07 -7.9480 0.94279E+00 -0.0256 13 Ca(HSiO3)+ 0.39232E-10 -10.4064 0.36990E-10 -10.4319 0.94286E+00 -0.0256 14 Mg(HSiO3)+ 0.10477E-11 -11.9798 0.98780E-12 -12.0053 0.94286E+00 -0.0256 15 NaHSiO3,aq 0.12471E-09 -9.9041 0.12471E-09 -9.9041 0.10000E+01 0.0000 16 CH4,aq 0.13077E-04 -4.8835 0.13075E-04 -4.8836 0.99985E+00 -0.0001 17 C2H6,aq 0.13873E-18 -18.8578 0.13871E-18 -18.8579 0.99985E+00 -0.0001 26 CaCl+ 0.23100E-07 -7.6364 0.21780E-07 -7.6619 0.94286E+00 -0.0256 27 CaCl2,aq 0.12857E-11 -11.8909 0.12857E-11 -11.8909 0.10000E+01 0.0000 28 CaOH+ 0.37598E-05 -5.4248 0.35449E-05 -5.4504 0.94286E+00 -0.0256 30 HCl,aq 0.34673E-15 -15.4600 0.34673E-15 -15.4600 0.10000E+01 0.0000 35 FeCl+ 0.39001E-13 -13.4089 0.36773E-13 -13.4345 0.94286E+00 -0.0256 38 FeO,aq 0.89617E-08 -8.0476 0.89617E-08 -8.0476 0.10000E+01 0.0000 39 FeOH+ 0.15558E-07 -7.8081 0.14669E-07 -7.8336 0.94286E+00 -0.0256 40 HFeO2- 0.11372E-05 -5.9441 0.10722E-05 -5.9697 0.94279E+00 -0.0256 41 FeO+ 0.70074E-17 -17.1544 0.66070E-17 -17.1800 0.94286E+00 -0.0256 43 FeO2- 0.42134E-11 -11.3754 0.39723E-11 -11.4010 0.94279E+00 -0.0256 44 HFeO2,aq 0.21078E-12 -12.6762 0.21078E-12 -12.6762 0.10000E+01 0.0000 45 H2,aq 0.79402E-03 -3.1002 0.79390E-03 -3.1002 0.99985E+00 -0.0001 48 MgCl+ 0.49822E-09 -9.3026 0.46975E-09 -9.3281 0.94286E+00 -0.0256 49 MgOH+ 0.79937E-06 -6.0973 0.75369E-06 -6.1228 0.94286E+00 -0.0256 50 NaCl,aq 0.36316E-08 -8.4399 0.36316E-08 -8.4399 0.10000E+01 0.0000 51 NaOH,aq 0.77302E-07 -7.1118 0.77302E-07 -7.1118 0.10000E+01 0.0000 53 OH- 0.81449E-03 -3.0891 0.76785E-03 -3.1147 0.94274E+00 -0.0256 56 H2S,aq 0.42169E-09 -9.3750 0.42163E-09 -9.3751 0.99985E+00 -0.0001 Charge balance for all species = -.3724E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1407770E-10 -.1021087E-02 -.1029154E+01 0.0000 2 H2O 0.1000000E+01 0.5550988E+02 0.9999886E+06 0.0000 3 Cl- 0.1411938E-03 0.1412210E-03 0.5006517E+01 7.0010 4 SO4-- 0.5747914E-28 -.2115816E-03 -.2032408E+02 -6.5654 5 HCO3- 0.1576948E-21 0.1307681E-04 0.7978797E+00 -10.9510 6 HS- 0.3480314E-05 0.2150623E-03 0.7112267E+01 5.3928 7 H4SiO4 0.1036991E-08 0.1315782E-07 0.1264621E-02 -8.9842 8 Ca++ 0.3852489E-03 0.3890318E-03 0.1559102E+02 18.2606 9 Mg++ 0.5786742E-05 0.6586608E-05 0.1601275E+00 16.4372 10 Fe++ 0.4800483E-09 0.1162253E-05 0.6490585E-01 12.3560 11 Na+ 0.1736412E-03 0.1737223E-03 0.3993686E+01 7.0908 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8786032E-01 -.1020555E-02 -.8683977E-01 0.0000000E+00 2 H2O 0.5550042E+02 0.5548096E+02 0.1945893E-01 0.0000000E+00 3 Cl- 0.1411475E-03 0.1411475E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.9891619E-04 -.2114714E-03 0.3103876E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4614731E-04 0.2149503E-03 -.2610976E-03 0.0000000E+00 7 H4SiO4 0.2556693E-01 0.1315097E-07 0.2556691E-01 0.0000000E+00 8 Ca++ 0.3888291E-03 0.3888291E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3983237E-01 0.6583177E-05 0.3982578E-01 0.0000000E+00 10 Fe++ 0.3775102E-02 0.1161648E-05 0.3773941E-02 0.0000000E+00 11 Na+ 0.1736318E-03 0.1736318E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1128E-16 Mass of aqueous solution: 0.999518E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 3.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1475E-02 -2.831 0.8606E-01 -1.065 2.195 0.3634E-01 lizardite 0.1278E-01 -1.893 3.542 0.549 90.36 1.361 magnetite 0.1242E-02 -2.906 0.2874 -0.541 7.332 0.5527E-01 troilite-low 0.4929E-04 -4.307 0.4333E-02 -2.363 0.1105 0.8961E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 3.920211 g Volume = 1.453403 cm3 Porosity: 39.4315% V(tot) - V(min): 0.94620E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 3.4990000 g log = 0.5439 Original solution: 999.9993000 g Original solution / Rock added: 285.80 (Water/Rock Ratio), log = 2.4561 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.0641 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.2999E-01 0.9712 0.3099E-01 0.3191E-01 CO2,gas 0.1198E-24 1.0071 0.1284E-24 0.1275E-24 CH4,gas 0.1014E-01 1.0139 0.1094E-01 0.1079E-01 H2,gas 0.9599E+00 1.0007 0.1022E+01 0.1021E+01 H2S,gas 0.3310E-08 0.9927 0.3496E-08 0.3522E-08 S2,gas 0.4282E-42 1.0000 0.4556E-42 0.4556E-42 CO,gas 0.3834E-28 1.0000 0.4079E-28 0.4079E-28 SO3,gas 0.1058E-73 1.0000 0.1126E-73 0.1126E-73 O2,gas 0.1310E-16 1.0000 0.1393E-16 0.1393E-16 SO2,gas 0.1508E-44 1.0000 0.1605E-44 0.1605E-44 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -32.70 -25.89 -8.631 0.35323E+05 -24.892 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40396E+04 -1.961 4 H2,gas 9.42 8.43 -0.99 -0.566 0.13513E+04 0.009 5 H2S,gas -6.90 -16.36 -9.46 -4.728 0.12901E+05 -8.456 6 S2,gas -6.24 -49.58 -43.34 -6.668 0.59130E+05 -42.341 7 CO,gas 5.11 -24.28 -29.39 -9.043 0.40096E+05 -28.389 8 SO3,gas 24.88 -50.07 -74.95 -18.737 0.10225E+06 -73.949 9 O2,gas 66.26 -16.86 -83.11 -55.409 0.11339E+06 -82.114 10 SO2,gas 4.15 -41.64 -45.79 -12.212 0.62477E+05 -44.795 11 HCl,gas 7.30 -14.75 -22.06 -11.028 0.30090E+05 -22.055 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 16.73 -4.95 -0.495 0.67540E+04 42 fayalite 19.91 15.73 -4.18 -0.598 0.57068E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.10 -3.47 -0.289 0.47360E+04 49 hematite 18.00 16.28 -1.72 -0.208 0.23421E+04 50 iron 24.46 20.78 -3.67 -0.773 0.50086E+04 59 magnesioferrite 36.36 32.72 -3.64 -0.297 0.49672E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.36 -3.41 -0.854 0.46581E+04 69 pyrite -24.65 -28.79 -4.14 -0.975 0.56521E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.59 -0.53 -0.194 0.72112E+03 92 wollastonite 13.43 9.28 -4.16 -0.831 0.56688E+04 93 pseudo-wollastonite 14.17 9.28 -4.90 -0.979 0.66798E+04 94 akaganeite 10.87 8.14 -2.73 -0.590 0.37222E+04 102 portlandite 22.80 18.26 -4.54 -0.909 0.61990E+04 106 ferrous-oxide 13.53 12.36 -1.18 -0.295 0.16075E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 3.4990000 g New total amount of reactant added: 4.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 4.4990000 Water: Moles liquid = 0.5547E+02 kg liquid = 0.9993E+00 Moles total = 0.5550E+02 kg total = 0.9998E+00 Activity = 1.0000 Stoichiometric ionic strength = .7527652E-03 Osmotic coef. = 0.9749 True ionic strength = .1666002E-02 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1421E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.11288E-10 -10.9474 0.10605E-10 -10.9745 0.93948E+00 -0.0271 2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000 3 Cl- 0.14212E-03 -3.8474 0.13341E-03 -3.8748 0.93875E+00 -0.0275 4 SO4-- 0.25433E-28 -28.5946 0.20871E-28 -28.6805 0.82064E+00 -0.0858 5 HCO3- 0.60731E-22 -22.2166 0.57015E-22 -22.2440 0.93882E+00 -0.0274 6 HS- 0.39660E-05 -5.4017 0.37231E-05 -5.4291 0.93875E+00 -0.0274 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.49021E-03 -3.3096 0.40204E-03 -3.3957 0.82015E+00 -0.0861 9 Mg++ 0.37535E-05 -5.4256 0.30775E-05 -5.5118 0.81991E+00 -0.0862 10 Fe++ 0.34365E-09 -9.4639 0.28178E-09 -9.5501 0.81997E+00 -0.0862 11 Na+ 0.17752E-03 -3.7507 0.16664E-03 -3.7782 0.93872E+00 -0.0275 12 HSiO3- 0.15036E-07 -7.8229 0.14115E-07 -7.8503 0.93875E+00 -0.0275 13 Ca(HSiO3)+ 0.61724E-10 -10.2095 0.57948E-10 -10.2370 0.93883E+00 -0.0274 14 Mg(HSiO3)+ 0.84019E-12 -12.0756 0.78880E-12 -12.1030 0.93883E+00 -0.0274 15 NaHSiO3,aq 0.15898E-09 -9.7987 0.15898E-09 -9.7987 0.10000E+01 0.0000 16 CH4,aq 0.13079E-04 -4.8834 0.13076E-04 -4.8835 0.99982E+00 -0.0001 17 C2H6,aq 0.10322E-18 -18.9862 0.10321E-18 -18.9863 0.99982E+00 -0.0001 26 CaCl+ 0.29087E-07 -7.5363 0.27308E-07 -7.5637 0.93883E+00 -0.0274 27 CaCl2,aq 0.16156E-11 -11.7917 0.16156E-11 -11.7917 0.10000E+01 0.0000 28 CaOH+ 0.59153E-05 -5.2280 0.55535E-05 -5.2554 0.93883E+00 -0.0274 30 HCl,aq 0.27750E-15 -15.5567 0.27750E-15 -15.5567 0.10000E+01 0.0000 35 FeCl+ 0.27627E-13 -13.5587 0.25937E-13 -13.5861 0.93883E+00 -0.0274 38 FeO,aq 0.98907E-08 -8.0048 0.98907E-08 -8.0048 0.10000E+01 0.0000 39 FeOH+ 0.13770E-07 -7.8611 0.12928E-07 -7.8885 0.93883E+00 -0.0274 40 HFeO2- 0.15785E-05 -5.8017 0.14819E-05 -5.8292 0.93875E+00 -0.0275 41 FeO+ 0.53492E-17 -17.2717 0.50221E-17 -17.2991 0.93883E+00 -0.0274 43 FeO2- 0.50440E-11 -11.2972 0.47351E-11 -11.3247 0.93875E+00 -0.0275 44 HFeO2,aq 0.20064E-12 -12.6976 0.20064E-12 -12.6976 0.10000E+01 0.0000 45 H2,aq 0.10674E-02 -2.9717 0.10673E-02 -2.9717 0.99982E+00 -0.0001 48 MgCl+ 0.31977E-09 -9.4952 0.30021E-09 -9.5226 0.93883E+00 -0.0274 49 MgOH+ 0.64107E-06 -6.1931 0.60185E-06 -6.2205 0.93883E+00 -0.0274 50 NaCl,aq 0.37051E-08 -8.4312 0.37051E-08 -8.4312 0.10000E+01 0.0000 51 NaOH,aq 0.98543E-07 -7.0064 0.98543E-07 -7.0064 0.10000E+01 0.0000 53 OH- 0.10244E-02 -2.9895 0.96157E-03 -3.0170 0.93870E+00 -0.0275 56 H2S,aq 0.38209E-09 -9.4178 0.38203E-09 -9.4179 0.99982E+00 -0.0001 Charge balance for all species = -.3726E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1128836E-10 -.1302667E-02 -.1312949E+01 0.0000 2 H2O 0.1000000E+01 0.5551036E+02 0.9999888E+06 0.0000 3 Cl- 0.1421161E-03 0.1421492E-03 0.5039379E+01 7.0997 4 SO4-- 0.2543250E-28 -.2799408E-03 -.2689030E+02 -6.7315 5 HCO3- 0.6073059E-22 0.1307872E-04 0.7979896E+00 -11.2695 6 HS- 0.3965967E-05 0.2839072E-03 0.9388936E+01 5.5454 7 H4SiO4 0.1036978E-08 0.1629499E-07 0.1566126E-02 -8.9842 8 Ca++ 0.4902057E-03 0.4961501E-03 0.1988377E+02 18.5532 9 Mg++ 0.3753479E-05 0.4394865E-05 0.1068429E+00 16.4372 10 Fe++ 0.3436475E-09 0.1602559E-05 0.8949388E-01 12.3989 11 Na+ 0.1775235E-03 0.1776259E-03 0.4083391E+01 7.1963 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1129742E+00 -.1301798E-02 -.1116724E+00 0.0000000E+00 2 H2O 0.5549837E+02 0.5547334E+02 0.2503503E-01 0.0000000E+00 3 Cl- 0.1420544E-03 0.1420544E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1198970E-03 -.2797541E-03 0.3996511E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5933602E-04 0.2837178E-03 -.3430538E-03 0.0000000E+00 7 H4SiO4 0.3287385E-01 0.1628412E-07 0.3287384E-01 0.0000000E+00 8 Ca++ 0.4958191E-03 0.4958191E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5121629E-01 0.4391933E-05 0.5121190E-01 0.0000000E+00 10 Fe++ 0.4854011E-02 0.1601490E-05 0.4852410E-02 0.0000000E+00 11 Na+ 0.1775074E-03 0.1775074E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1041E-16 Mass of aqueous solution: 0.999380E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 4.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1901E-02 -2.721 0.1109 -0.955 2.200 0.4683E-01 lizardite 0.1644E-01 -1.784 4.555 0.658 90.36 1.750 magnetite 0.1599E-02 -2.796 0.3701 -0.432 7.342 0.7117E-01 troilite-low 0.5660E-04 -4.247 0.4975E-02 -2.303 0.9870E-01 0.1029E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 5.040747 g Volume = 1.868856 cm3 Porosity: 33.2456% V(tot) - V(min): 0.93074E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 4.4990000 g log = 0.6531 Original solution: 999.9993000 g Original solution / Rock added: 222.27 (Water/Rock Ratio), log = 2.3469 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.4157 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.2276E-01 0.9618 0.3099E-01 0.3222E-01 CO2,gas 0.2750E-25 1.0098 0.3931E-25 0.3893E-25 CH4,gas 0.7587E-02 1.0187 0.1094E-01 0.1074E-01 H2,gas 0.9697E+00 1.0009 0.1374E+01 0.1373E+01 H2S,gas 0.2260E-08 0.9903 0.3168E-08 0.3199E-08 S2,gas 0.1462E-42 1.0000 0.2070E-42 0.2070E-42 CO,gas 0.1186E-28 1.0000 0.1679E-28 0.1679E-28 SO3,gas 0.2206E-74 1.0000 0.3123E-74 0.3123E-74 O2,gas 0.5446E-17 1.0000 0.7710E-17 0.7710E-17 SO2,gas 0.4228E-45 1.0000 0.5985E-45 0.5985E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.22 -26.41 -8.802 0.36025E+05 -25.406 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40395E+04 -1.961 4 H2,gas 9.42 8.56 -0.86 -0.493 0.11760E+04 0.138 5 H2S,gas -6.90 -16.40 -9.50 -4.750 0.12960E+05 -8.499 6 S2,gas -6.24 -49.92 -43.68 -6.721 0.59598E+05 -42.684 7 CO,gas 5.11 -24.66 -29.77 -9.162 0.40621E+05 -28.775 8 SO3,gas 24.88 -50.63 -75.51 -18.876 0.10301E+06 -74.505 9 O2,gas 66.26 -17.11 -83.37 -55.581 0.11374E+06 -82.371 10 SO2,gas 4.15 -42.07 -46.22 -12.326 0.63061E+05 -45.223 11 HCl,gas 7.30 -14.85 -22.15 -11.076 0.30222E+05 -22.152 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 17.02 -4.66 -0.466 0.63547E+04 42 fayalite 19.91 15.81 -4.10 -0.585 0.55899E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.23 -3.34 -0.279 0.45607E+04 49 hematite 18.00 16.24 -1.76 -0.213 0.24006E+04 50 iron 24.46 20.96 -3.50 -0.737 0.47748E+04 59 magnesioferrite 36.36 32.68 -3.68 -0.301 0.50257E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.40 -3.37 -0.843 0.45996E+04 69 pyrite -24.65 -28.96 -4.31 -1.015 0.58858E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.62 -0.55 -0.202 0.75016E+03 92 wollastonite 13.43 9.57 -3.86 -0.772 0.52695E+04 93 pseudo-wollastonite 14.17 9.57 -4.60 -0.921 0.62805E+04 94 akaganeite 10.87 8.12 -2.75 -0.595 0.37514E+04 102 portlandite 22.80 18.55 -4.25 -0.850 0.57998E+04 103 tobermorite 11.34 6.47 -4.87 -1.328 0.66409E+04 106 ferrous-oxide 13.53 12.40 -1.14 -0.284 0.15491E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 4.4990000 g New total amount of reactant added: 5.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3721E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 5.4990000 Water: Moles liquid = 0.5546E+02 kg liquid = 0.9992E+00 Moles total = 0.5550E+02 kg total = 0.9998E+00 Activity = 1.0000 Stoichiometric ionic strength = .8656544E-03 Osmotic coef. = 0.9745 True ionic strength = .1982654E-02 Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1430E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.94293E-11 -11.0255 0.88255E-11 -11.0543 0.93597E+00 -0.0287 2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000 3 Cl- 0.14304E-03 -3.8445 0.13376E-03 -3.8737 0.93510E+00 -0.0291 4 SO4-- 0.13879E-28 -28.8577 0.11217E-28 -28.9501 0.80820E+00 -0.0925 5 HCO3- 0.29425E-22 -22.5313 0.27518E-22 -22.5604 0.93519E+00 -0.0291 6 HS- 0.44340E-05 -5.3532 0.41463E-05 -5.3823 0.93511E+00 -0.0291 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.59474E-03 -3.2257 0.48033E-03 -3.3185 0.80764E+00 -0.0928 9 Mg++ 0.26399E-05 -5.5784 0.21313E-05 -5.6714 0.80736E+00 -0.0929 10 Fe++ 0.26078E-09 -9.5837 0.21056E-09 -9.6766 0.80742E+00 -0.0929 11 Na+ 0.18141E-03 -3.7413 0.16963E-03 -3.7705 0.93507E+00 -0.0292 12 HSiO3- 0.18139E-07 -7.7414 0.16962E-07 -7.7705 0.93510E+00 -0.0291 13 Ca(HSiO3)+ 0.88957E-10 -10.0508 0.83193E-10 -10.0799 0.93521E+00 -0.0291 14 Mg(HSiO3)+ 0.70191E-12 -12.1537 0.65643E-12 -12.1828 0.93521E+00 -0.0291 15 NaHSiO3,aq 0.19445E-09 -9.7112 0.19445E-09 -9.7112 0.10000E+01 0.0000 16 CH4,aq 0.13081E-04 -4.8834 0.13078E-04 -4.8835 0.99980E+00 -0.0001 17 C2H6,aq 0.82196E-19 -19.0852 0.82179E-19 -19.0852 0.99980E+00 -0.0001 26 CaCl+ 0.34976E-07 -7.4562 0.32710E-07 -7.4853 0.93521E+00 -0.0291 27 CaCl2,aq 0.19402E-11 -11.7122 0.19402E-11 -11.7122 0.10000E+01 0.0000 28 CaOH+ 0.85252E-05 -5.0693 0.79728E-05 -5.0984 0.93521E+00 -0.0291 30 HCl,aq 0.23153E-15 -15.6354 0.23153E-15 -15.6354 0.10000E+01 0.0000 35 FeCl+ 0.20778E-13 -13.6824 0.19431E-13 -13.7115 0.93521E+00 -0.0291 38 FeO,aq 0.10672E-07 -7.9718 0.10672E-07 -7.9718 0.10000E+01 0.0000 39 FeOH+ 0.12413E-07 -7.9061 0.11608E-07 -7.9352 0.93521E+00 -0.0291 40 HFeO2- 0.20547E-05 -5.6873 0.19213E-05 -5.7164 0.93510E+00 -0.0291 41 FeO+ 0.43022E-17 -17.3663 0.40234E-17 -17.3954 0.93521E+00 -0.0291 43 FeO2- 0.58578E-11 -11.2323 0.54776E-11 -11.2614 0.93510E+00 -0.0291 44 HFeO2,aq 0.19315E-12 -12.7141 0.19315E-12 -12.7141 0.10000E+01 0.0000 45 H2,aq 0.13409E-02 -2.8726 0.13407E-02 -2.8727 0.99980E+00 -0.0001 48 MgCl+ 0.22289E-09 -9.6519 0.20845E-09 -9.6810 0.93521E+00 -0.0291 49 MgOH+ 0.53556E-06 -6.2712 0.50086E-06 -6.3003 0.93521E+00 -0.0291 50 NaCl,aq 0.37812E-08 -8.4224 0.37812E-08 -8.4224 0.10000E+01 0.0000 51 NaOH,aq 0.12053E-06 -6.9189 0.12053E-06 -6.9189 0.10000E+01 0.0000 53 OH- 0.12357E-02 -2.9081 0.11555E-02 -2.9372 0.93505E+00 -0.0292 56 H2S,aq 0.35413E-09 -9.4508 0.35406E-09 -9.4509 0.99980E+00 -0.0001 Charge balance for all species = -.3712E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.9429339E-11 -.1586360E-02 -.1598867E+01 0.0000 2 H2O 0.1000000E+01 0.5551085E+02 0.9999890E+06 0.0000 3 Cl- 0.1430387E-03 0.1430776E-03 0.5072249E+01 7.1806 4 SO4-- 0.1387858E-28 -.3483157E-03 -.3345790E+02 -6.8416 5 HCO3- 0.2942454E-22 0.1308064E-04 0.7980994E+00 -11.5061 6 HS- 0.4433996E-05 0.3527500E-03 0.1166550E+02 5.6719 7 H4SiO4 0.1036965E-08 0.1945990E-07 0.1870292E-02 -8.9842 8 Ca++ 0.5947395E-03 0.6032998E-03 0.2417770E+02 18.7901 9 Mg++ 0.2639875E-05 0.3175660E-05 0.7720235E-01 16.4372 10 Fe++ 0.2607794E-09 0.2078012E-05 0.1160443E+00 12.4319 11 Na+ 0.1814061E-03 0.1815306E-03 0.4173120E+01 7.2838 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1380880E+00 -.1585070E-02 -.1365030E+00 0.0000000E+00 2 H2O 0.5549632E+02 0.5546571E+02 0.3060913E-01 0.0000000E+00 3 Cl- 0.1429613E-03 0.1429613E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1408777E-03 -.3480324E-03 0.4889101E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7252473E-04 0.3524631E-03 -.4249879E-03 0.0000000E+00 7 H4SiO4 0.4018078E-01 0.1944408E-07 0.4018076E-01 0.0000000E+00 8 Ca++ 0.6028091E-03 0.6028091E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.6260022E-01 0.3173078E-05 0.6259705E-01 0.0000000E+00 10 Fe++ 0.5932920E-02 0.2076322E-05 0.5930844E-02 0.0000000E+00 11 Na+ 0.1813830E-03 0.1813830E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6939E-17 Mass of aqueous solution: 0.999242E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 5.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2326E-02 -2.633 0.1357 -0.868 2.202 0.5729E-01 lizardite 0.2009E-01 -1.697 5.567 0.746 90.36 2.139 magnetite 0.1956E-02 -2.709 0.4527 -0.344 7.348 0.8706E-01 troilite-low 0.6392E-04 -4.194 0.5619E-02 -2.250 0.9120E-01 0.1162E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 6.161225 g Volume = 2.284284 cm3 Porosity: 28.6072% V(tot) - V(min): 0.91532E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 5.4990000 g log = 0.7403 Original solution: 999.9993000 g Original solution / Rock added: 181.85 (Water/Rock Ratio), log = 2.2597 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.7673 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1841E-01 0.9524 0.3099E-01 0.3254E-01 CO2,gas 0.8823E-26 1.0126 0.1579E-25 0.1559E-25 CH4,gas 0.6049E-02 1.0237 0.1094E-01 0.1069E-01 H2,gas 0.9755E+00 1.0012 0.1726E+01 0.1724E+01 H2S,gas 0.1682E-08 0.9879 0.2936E-08 0.2972E-08 S2,gas 0.6375E-43 1.0000 0.1127E-42 0.1127E-42 CO,gas 0.4794E-29 1.0000 0.8473E-29 0.8473E-29 SO3,gas 0.6578E-75 1.0000 0.1162E-74 0.1162E-74 O2,gas 0.2765E-17 1.0000 0.4886E-17 0.4886E-17 SO2,gas 0.1583E-45 1.0000 0.2798E-45 0.2798E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.61 -26.80 -8.934 0.36565E+05 -25.802 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40394E+04 -1.961 4 H2,gas 9.42 8.66 -0.76 -0.436 0.10409E+04 0.237 5 H2S,gas -6.90 -16.44 -9.53 -4.766 0.13005E+05 -8.532 6 S2,gas -6.24 -50.18 -43.95 -6.761 0.59958E+05 -42.948 7 CO,gas 5.11 -24.96 -30.07 -9.253 0.41027E+05 -29.072 8 SO3,gas 24.88 -51.06 -75.93 -18.984 0.10360E+06 -74.935 9 O2,gas 66.26 -17.31 -83.57 -55.713 0.11401E+06 -82.569 10 SO2,gas 4.15 -42.40 -46.55 -12.414 0.63512E+05 -45.553 11 HCl,gas 7.30 -14.93 -22.23 -11.115 0.30329E+05 -22.231 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 17.26 -4.42 -0.442 0.60316E+04 42 fayalite 19.91 15.88 -4.03 -0.576 0.54998E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.33 -3.24 -0.270 0.44256E+04 49 hematite 18.00 16.21 -1.79 -0.217 0.24456E+04 50 iron 24.46 21.09 -3.37 -0.709 0.45946E+04 59 magnesioferrite 36.36 32.65 -3.72 -0.303 0.50707E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.43 -3.34 -0.835 0.45546E+04 69 pyrite -24.65 -29.10 -4.45 -1.046 0.60660E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.63 -0.57 -0.208 0.77255E+03 91 walstromite 14.76 9.81 -4.95 -0.990 0.67555E+04 92 wollastonite 13.43 9.81 -3.63 -0.725 0.49465E+04 93 pseudo-wollastonite 14.17 9.81 -4.37 -0.873 0.59574E+04 94 akaganeite 10.87 8.10 -2.77 -0.598 0.37739E+04 102 portlandite 22.80 18.79 -4.01 -0.803 0.54767E+04 103 tobermorite 11.34 6.67 -4.67 -1.274 0.63718E+04 106 ferrous-oxide 13.53 12.43 -1.10 -0.276 0.15041E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 5.4990000 g New total amount of reactant added: 6.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3721E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 6.4990000 Water: Moles liquid = 0.5545E+02 kg liquid = 0.9990E+00 Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000 Stoichiometric ionic strength = .9795697E-03 Osmotic coef. = 0.9738 True ionic strength = .2299875E-02 Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1439E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.81056E-11 -11.0912 0.75607E-11 -11.1214 0.93277E+00 -0.0302 2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000 3 Cl- 0.14396E-03 -3.8418 0.13414E-03 -3.8724 0.93178E+00 -0.0307 4 SO4-- 0.85789E-29 -29.0666 0.68372E-29 -29.1651 0.79698E+00 -0.0986 5 HCO3- 0.16406E-22 -22.7850 0.15289E-22 -22.8156 0.93188E+00 -0.0306 6 HS- 0.48826E-05 -5.3114 0.45495E-05 -5.3420 0.93179E+00 -0.0307 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.69887E-03 -3.1556 0.55655E-03 -3.2545 0.79635E+00 -0.0989 9 Mg++ 0.19650E-05 -5.7066 0.15642E-05 -5.8057 0.79604E+00 -0.0991 10 Fe++ 0.20650E-09 -9.6851 0.16439E-09 -9.7841 0.79611E+00 -0.0990 11 Na+ 0.18529E-03 -3.7321 0.17264E-03 -3.7629 0.93174E+00 -0.0307 12 HSiO3- 0.21249E-07 -7.6727 0.19799E-07 -7.7034 0.93178E+00 -0.0307 13 Ca(HSiO3)+ 0.12074E-09 -9.9181 0.11252E-09 -9.9488 0.93189E+00 -0.0306 14 Mg(HSiO3)+ 0.60345E-12 -12.2194 0.56235E-12 -12.2500 0.93189E+00 -0.0306 15 NaHSiO3,aq 0.23102E-09 -9.6364 0.23102E-09 -9.6364 0.10000E+01 0.0000 16 CH4,aq 0.13083E-04 -4.8833 0.13080E-04 -4.8834 0.99977E+00 -0.0001 17 C2H6,aq 0.68289E-19 -19.1657 0.68273E-19 -19.1658 0.99977E+00 -0.0001 26 CaCl+ 0.40786E-07 -7.3895 0.38008E-07 -7.4201 0.93189E+00 -0.0306 27 CaCl2,aq 0.22610E-11 -11.6457 0.22610E-11 -11.6457 0.10000E+01 0.0000 28 CaOH+ 0.11571E-04 -4.9366 0.10783E-04 -4.9673 0.93189E+00 -0.0306 30 HCl,aq 0.19891E-15 -15.7013 0.19891E-15 -15.7013 0.10000E+01 0.0000 35 FeCl+ 0.16327E-13 -13.7871 0.15215E-13 -13.8177 0.93189E+00 -0.0306 38 FeO,aq 0.11353E-07 -7.9449 0.11353E-07 -7.9449 0.10000E+01 0.0000 39 FeOH+ 0.11352E-07 -7.9449 0.10579E-07 -7.9755 0.93189E+00 -0.0306 40 HFeO2- 0.25606E-05 -5.5917 0.23859E-05 -5.6223 0.93178E+00 -0.0307 41 FeO+ 0.35860E-17 -17.4454 0.33418E-17 -17.4760 0.93189E+00 -0.0306 43 FeO2- 0.66531E-11 -11.1770 0.61992E-11 -11.2077 0.93178E+00 -0.0307 44 HFeO2,aq 0.18727E-12 -12.7275 0.18727E-12 -12.7275 0.10000E+01 0.0000 45 H2,aq 0.16145E-02 -2.7920 0.16141E-02 -2.7921 0.99977E+00 -0.0001 48 MgCl+ 0.16463E-09 -9.7835 0.15342E-09 -9.8141 0.93189E+00 -0.0306 49 MgOH+ 0.46044E-06 -6.3368 0.42908E-06 -6.3675 0.93189E+00 -0.0306 50 NaCl,aq 0.38594E-08 -8.4135 0.38594E-08 -8.4135 0.10000E+01 0.0000 51 NaOH,aq 0.14320E-06 -6.8441 0.14320E-06 -6.8441 0.10000E+01 0.0000 53 OH- 0.14476E-02 -2.8393 0.13488E-02 -2.8701 0.93171E+00 -0.0307 56 H2S,aq 0.33289E-09 -9.4777 0.33281E-09 -9.4778 0.99977E+00 -0.0001 Charge balance for all species = -.3728E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.8105611E-11 -.1871151E-02 -.1885886E+01 0.0000 2 H2O 0.1000000E+01 0.5551134E+02 0.9999891E+06 0.0000 3 Cl- 0.1439615E-03 0.1440064E-03 0.5105129E+01 7.2490 4 SO4-- 0.8578875E-29 -.4167064E-03 -.4002690E+02 -6.9222 5 HCO3- 0.1640647E-22 0.1308255E-04 0.7982092E+00 -11.6942 6 HS- 0.4882575E-05 0.4215893E-03 0.1394190E+02 5.7794 7 H4SiO4 0.1036952E-08 0.2263814E-07 0.2175734E-02 -8.9842 8 Ca++ 0.6988686E-03 0.7104808E-03 0.2847282E+02 18.9884 9 Mg++ 0.1964976E-05 0.2425577E-05 0.5896684E-01 16.4372 10 Fe++ 0.2064965E-09 0.2583507E-05 0.1442718E+00 12.4588 11 Na+ 0.1852892E-03 0.1854365E-03 0.4262874E+01 7.3586 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1632019E+00 -.1869356E-02 -.1613325E+00 0.0000000E+00 2 H2O 0.5549427E+02 0.5545809E+02 0.3618225E-01 0.0000000E+00 3 Cl- 0.1438682E-03 0.1438682E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1618585E-03 -.4163066E-03 0.5781651E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8571344E-04 0.4211848E-03 -.5068983E-03 0.0000000E+00 7 H4SiO4 0.4748770E-01 0.2261642E-07 0.4748768E-01 0.0000000E+00 8 Ca++ 0.7097992E-03 0.7097992E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.7398415E-01 0.2423250E-05 0.7398173E-01 0.0000000E+00 10 Fe++ 0.7011829E-02 0.2581028E-05 0.7009248E-02 0.0000000E+00 11 Na+ 0.1852586E-03 0.1852586E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2255E-16 Mass of aqueous solution: 0.999105E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 6.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2750E-02 -2.561 0.1604 -0.795 2.203 0.6774E-01 lizardite 0.2374E-01 -1.624 6.580 0.818 90.36 2.528 magnetite 0.2313E-02 -2.636 0.5354 -0.271 7.352 0.1030 troilite-low 0.7127E-04 -4.147 0.6265E-02 -2.203 0.8603E-01 0.1296E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 7.281673 g Volume = 2.699700 cm3 Porosity: 25.0000% V(tot) - V(min): 0.89990E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 6.4990000 g log = 0.8128 Original solution: 999.9993000 g Original solution / Rock added: 153.87 (Water/Rock Ratio), log = 2.1872 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.1187 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1551E-01 0.9431 0.3099E-01 0.3286E-01 CO2,gas 0.3493E-26 1.0155 0.7515E-26 0.7400E-26 CH4,gas 0.5021E-02 1.0288 0.1094E-01 0.1064E-01 H2,gas 0.9795E+00 1.0014 0.2078E+01 0.2075E+01 H2S,gas 0.1322E-08 0.9855 0.2760E-08 0.2800E-08 S2,gas 0.3241E-43 1.0000 0.6868E-43 0.6868E-43 CO,gas 0.2292E-29 1.0000 0.4855E-29 0.4855E-29 SO3,gas 0.2455E-75 1.0000 0.5201E-75 0.5201E-75 O2,gas 0.1591E-17 1.0000 0.3371E-17 0.3371E-17 SO2,gas 0.7114E-46 1.0000 0.1507E-45 0.1507E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.94 -27.12 -9.041 0.37005E+05 -26.124 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40394E+04 -1.961 4 H2,gas 9.42 8.74 -0.68 -0.390 0.93090E+03 0.318 5 H2S,gas -6.90 -16.46 -9.56 -4.780 0.13041E+05 -8.559 6 S2,gas -6.24 -50.40 -44.16 -6.794 0.60251E+05 -43.163 7 CO,gas 5.11 -25.20 -30.31 -9.327 0.41357E+05 -29.314 8 SO3,gas 24.88 -51.41 -76.28 -19.071 0.10407E+06 -75.284 9 O2,gas 66.26 -17.47 -83.73 -55.820 0.11423E+06 -82.730 10 SO2,gas 4.15 -42.67 -46.82 -12.486 0.63878E+05 -45.822 11 HCl,gas 7.30 -14.99 -22.30 -11.148 0.30419E+05 -22.297 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 17.46 -4.22 -0.422 0.57611E+04 42 fayalite 19.91 15.93 -3.98 -0.568 0.54265E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.41 -3.16 -0.264 0.43156E+04 49 hematite 18.00 16.18 -1.82 -0.221 0.24823E+04 50 iron 24.46 21.19 -3.26 -0.686 0.44480E+04 59 magnesioferrite 36.36 32.62 -3.74 -0.306 0.51074E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.46 -3.31 -0.828 0.45179E+04 69 pyrite -24.65 -29.20 -4.55 -1.071 0.62126E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.65 -0.58 -0.213 0.79077E+03 91 walstromite 14.76 10.00 -4.75 -0.951 0.64849E+04 92 wollastonite 13.43 10.00 -3.43 -0.685 0.46759E+04 93 pseudo-wollastonite 14.17 10.00 -4.17 -0.834 0.56868E+04 94 akaganeite 10.87 8.09 -2.78 -0.601 0.37922E+04 102 portlandite 22.80 18.99 -3.82 -0.763 0.52061E+04 103 tobermorite 11.34 6.83 -4.51 -1.229 0.61464E+04 106 ferrous-oxide 13.53 12.46 -1.08 -0.269 0.14674E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 6.4990000 g New total amount of reactant added: 7.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 7.4990000 Water: Moles liquid = 0.5545E+02 kg liquid = 0.9989E+00 Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000 Stoichiometric ionic strength = .1094073E-02 Osmotic coef. = 0.9729 True ionic strength = .2617073E-02 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1448E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.71159E-11 -11.1478 0.66166E-11 -11.1794 0.92983E+00 -0.0316 2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000 3 Cl- 0.14488E-03 -3.8390 0.13456E-03 -3.8711 0.92871E+00 -0.0321 4 SO4-- 0.57583E-29 -29.2397 0.45304E-29 -29.3439 0.78676E+00 -0.1042 5 HCO3- 0.10057E-22 -22.9975 0.93416E-23 -23.0296 0.92882E+00 -0.0321 6 HS- 0.53130E-05 -5.2747 0.49343E-05 -5.3068 0.92872E+00 -0.0321 7 H4SiO4 0.10369E-08 -8.9842 0.10369E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.80261E-03 -3.0955 0.63090E-03 -3.2000 0.78606E+00 -0.1045 9 Mg++ 0.15247E-05 -5.8168 0.11980E-05 -5.9216 0.78571E+00 -0.1047 10 Fe++ 0.16881E-09 -9.7726 0.13265E-09 -9.8773 0.78579E+00 -0.1047 11 Na+ 0.18917E-03 -3.7231 0.17568E-03 -3.7553 0.92866E+00 -0.0321 12 HSiO3- 0.24361E-07 -7.6133 0.22624E-07 -7.6454 0.92871E+00 -0.0321 13 Ca(HSiO3)+ 0.15691E-09 -9.8043 0.14575E-09 -9.8364 0.92884E+00 -0.0321 14 Mg(HSiO3)+ 0.52984E-12 -12.2759 0.49214E-12 -12.3079 0.92884E+00 -0.0321 15 NaHSiO3,aq 0.26862E-09 -9.5709 0.26862E-09 -9.5709 0.10000E+01 0.0000 16 CH4,aq 0.13084E-04 -4.8832 0.13081E-04 -4.8834 0.99974E+00 -0.0001 17 C2H6,aq 0.58409E-19 -19.2335 0.58395E-19 -19.2336 0.99974E+00 -0.0001 26 CaCl+ 0.46531E-07 -7.3323 0.43220E-07 -7.3643 0.92884E+00 -0.0321 27 CaCl2,aq 0.25789E-11 -11.5886 0.25789E-11 -11.5886 0.10000E+01 0.0000 28 CaOH+ 0.15038E-04 -4.8228 0.13968E-04 -4.8549 0.92884E+00 -0.0321 30 HCl,aq 0.17462E-15 -15.7579 0.17462E-15 -15.7579 0.10000E+01 0.0000 35 FeCl+ 0.13258E-13 -13.8775 0.12315E-13 -13.9096 0.92884E+00 -0.0321 38 FeO,aq 0.11961E-07 -7.9222 0.11961E-07 -7.9222 0.10000E+01 0.0000 39 FeOH+ 0.10502E-07 -7.9787 0.97542E-08 -8.0108 0.92884E+00 -0.0321 40 HFeO2- 0.30928E-05 -5.5096 0.28723E-05 -5.5418 0.92871E+00 -0.0321 41 FeO+ 0.30675E-17 -17.5132 0.28492E-17 -17.5453 0.92884E+00 -0.0321 43 FeO2- 0.74311E-11 -11.1289 0.69013E-11 -11.1611 0.92871E+00 -0.0321 44 HFeO2,aq 0.18244E-12 -12.7389 0.18244E-12 -12.7389 0.10000E+01 0.0000 45 H2,aq 0.18881E-02 -2.7240 0.18876E-02 -2.7241 0.99974E+00 -0.0001 48 MgCl+ 0.12689E-09 -9.8966 0.11787E-09 -9.9286 0.92884E+00 -0.0321 49 MgOH+ 0.40427E-06 -6.3933 0.37550E-06 -6.4254 0.92884E+00 -0.0321 50 NaCl,aq 0.39395E-08 -8.4046 0.39395E-08 -8.4046 0.10000E+01 0.0000 51 NaOH,aq 0.16651E-06 -6.7786 0.16651E-06 -6.7786 0.10000E+01 0.0000 53 OH- 0.16596E-02 -2.7800 0.15412E-02 -2.8121 0.92864E+00 -0.0322 56 H2S,aq 0.31597E-09 -9.5004 0.31589E-09 -9.5005 0.99974E+00 -0.0001 Charge balance for all species = -.3720E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.7115942E-11 -.2156599E-02 -.2173564E+01 0.0000 2 H2O 0.1000000E+01 0.5551183E+02 0.9999893E+06 0.0000 3 Cl- 0.1448847E-03 0.1449353E-03 0.5138017E+01 7.3083 4 SO4-- 0.5758297E-29 -.4851134E-03 -.4659736E+02 -6.9851 5 HCO3- 0.1005750E-22 0.1308446E-04 0.7983191E+00 -11.8502 6 HS- 0.5313020E-05 0.4904267E-03 0.1621821E+02 5.8726 7 H4SiO4 0.1036939E-08 0.2582359E-07 0.2481863E-02 -8.9842 8 Ca++ 0.8026086E-03 0.8176931E-03 0.3276911E+02 19.1587 9 Mg++ 0.1524694E-05 0.1929092E-05 0.4689667E-01 16.4372 10 Fe++ 0.1688077E-09 0.3115456E-05 0.1739762E+00 12.4814 11 Na+ 0.1891728E-03 0.1893435E-03 0.4352652E+01 7.4241 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1883157E+00 -.2154215E-02 -.1861615E+00 0.0000000E+00 2 H2O 0.5549222E+02 0.5545046E+02 0.4175481E-01 0.0000000E+00 3 Cl- 0.1447751E-03 0.1447751E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1828393E-03 -.4845771E-03 0.6674164E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9890216E-04 0.4898846E-03 -.5887867E-03 0.0000000E+00 7 H4SiO4 0.5479462E-01 0.2579504E-07 0.5479460E-01 0.0000000E+00 8 Ca++ 0.8167892E-03 0.8167892E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.8536808E-01 0.1926960E-05 0.8536615E-01 0.0000000E+00 10 Fe++ 0.8090738E-02 0.3112012E-05 0.8087626E-02 0.0000000E+00 11 Na+ 0.1891342E-03 0.1891342E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.998967E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 7.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.3174E-02 -2.498 0.1852 -0.732 2.204 0.7819E-01 lizardite 0.2740E-01 -1.562 7.592 0.880 90.36 2.917 magnetite 0.2670E-02 -2.574 0.6180 -0.209 7.356 0.1189 troilite-low 0.7863E-04 -4.104 0.6912E-02 -2.160 0.8226E-01 0.1430E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 8.402105 g Volume = 3.115110 cm3 Porosity: 22.1145% V(tot) - V(min): 0.88449E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 7.4990000 g log = 0.8750 Original solution: 999.9993000 g Original solution / Rock added: 133.35 (Water/Rock Ratio), log = 2.1250 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.4700 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1344E-01 0.9338 0.3099E-01 0.3319E-01 CO2,gas 0.1597E-26 1.0187 0.4018E-26 0.3945E-26 CH4,gas 0.4286E-02 1.0340 0.1095E-01 0.1059E-01 H2,gas 0.9823E+00 1.0016 0.2430E+01 0.2426E+01 H2S,gas 0.1079E-08 0.9831 0.2619E-08 0.2664E-08 S2,gas 0.1832E-43 1.0000 0.4524E-43 0.4524E-43 CO,gas 0.1229E-29 1.0000 0.3036E-29 0.3036E-29 SO3,gas 0.1068E-75 1.0000 0.2639E-75 0.2639E-75 O2,gas 0.9979E-18 1.0000 0.2465E-17 0.2465E-17 SO2,gas 0.3621E-46 1.0000 0.8945E-46 0.8945E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.24235E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.21 -27.40 -9.132 0.37376E+05 -26.396 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40393E+04 -1.961 4 H2,gas 9.42 8.80 -0.61 -0.351 0.83816E+03 0.386 5 H2S,gas -6.90 -16.49 -9.58 -4.791 0.13072E+05 -8.582 6 S2,gas -6.24 -50.58 -44.34 -6.822 0.60499E+05 -43.344 7 CO,gas 5.11 -25.40 -30.52 -9.390 0.41635E+05 -29.518 8 SO3,gas 24.88 -51.70 -76.58 -19.145 0.10447E+06 -75.579 9 O2,gas 66.26 -17.61 -83.87 -55.911 0.11442E+06 -82.866 10 SO2,gas 4.15 -42.90 -47.05 -12.546 0.64187E+05 -46.048 11 HCl,gas 7.30 -15.05 -22.35 -11.177 0.30496E+05 -22.353 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 17.63 -4.05 -0.405 0.55287E+04 42 fayalite 19.91 15.98 -3.93 -0.562 0.53647E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.48 -3.10 -0.258 0.42229E+04 49 hematite 18.00 16.16 -1.84 -0.223 0.25132E+04 50 iron 24.46 21.29 -3.17 -0.667 0.43243E+04 59 magnesioferrite 36.36 32.60 -3.77 -0.307 0.51383E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.48 -3.29 -0.822 0.44870E+04 69 pyrite -24.65 -29.29 -4.64 -1.093 0.63363E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.66 -0.59 -0.217 0.80614E+03 91 walstromite 14.76 10.17 -4.58 -0.917 0.62526E+04 92 wollastonite 13.43 10.17 -3.26 -0.651 0.44435E+04 93 pseudo-wollastonite 14.17 10.17 -4.00 -0.800 0.54545E+04 94 akaganeite 10.87 8.08 -2.79 -0.603 0.38077E+04 102 portlandite 22.80 19.16 -3.65 -0.729 0.49738E+04 103 tobermorite 11.34 6.97 -4.36 -1.191 0.59529E+04 106 ferrous-oxide 13.53 12.48 -1.05 -0.263 0.14365E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 7.4990000 g New total amount of reactant added: 8.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 8.4990000 Water: Moles liquid = 0.5544E+02 kg liquid = 0.9987E+00 Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000 Stoichiometric ionic strength = .1208951E-02 Osmotic coef. = 0.9721 True ionic strength = .2933975E-02 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1457E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.63482E-11 -11.1974 0.58854E-11 -11.2302 0.92710E+00 -0.0329 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.14581E-03 -3.8362 0.13500E-03 -3.8697 0.92586E+00 -0.0335 4 SO4-- 0.40976E-29 -29.3875 0.31853E-29 -29.4968 0.77735E+00 -0.1094 5 HCO3- 0.66012E-23 -23.1804 0.61126E-23 -23.2138 0.92598E+00 -0.0334 6 HS- 0.57272E-05 -5.2421 0.53027E-05 -5.2755 0.92587E+00 -0.0334 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.90597E-03 -3.0429 0.70357E-03 -3.1527 0.77659E+00 -0.1098 9 Mg++ 0.12211E-05 -5.9132 0.94783E-06 -6.0233 0.77620E+00 -0.1100 10 Fe++ 0.14143E-09 -9.8495 0.10979E-09 -9.9594 0.77629E+00 -0.1100 11 Na+ 0.19306E-03 -3.7143 0.17873E-03 -3.7478 0.92581E+00 -0.0335 12 HSiO3- 0.27471E-07 -7.5611 0.25435E-07 -7.5946 0.92586E+00 -0.0335 13 Ca(HSiO3)+ 0.19733E-09 -9.7048 0.18273E-09 -9.7382 0.92600E+00 -0.0334 14 Mg(HSiO3)+ 0.47273E-12 -12.3254 0.43775E-12 -12.3588 0.92600E+00 -0.0334 15 NaHSiO3,aq 0.30725E-09 -9.5125 0.30725E-09 -9.5125 0.10000E+01 0.0000 16 CH4,aq 0.13086E-04 -4.8832 0.13083E-04 -4.8833 0.99972E+00 -0.0001 17 C2H6,aq 0.51030E-19 -19.2922 0.51015E-19 -19.2923 0.99972E+00 -0.0001 26 CaCl+ 0.52220E-07 -7.2822 0.48356E-07 -7.3155 0.92600E+00 -0.0334 27 CaCl2,aq 0.28949E-11 -11.5384 0.28949E-11 -11.5384 0.10000E+01 0.0000 28 CaOH+ 0.18911E-04 -4.7233 0.17512E-04 -4.7567 0.92600E+00 -0.0334 30 HCl,aq 0.15583E-15 -15.8074 0.15583E-15 -15.8074 0.10000E+01 0.0000 35 FeCl+ 0.11043E-13 -13.9569 0.10226E-13 -13.9903 0.92600E+00 -0.0334 38 FeO,aq 0.12513E-07 -7.9026 0.12513E-07 -7.9026 0.10000E+01 0.0000 39 FeOH+ 0.98020E-08 -8.0087 0.90767E-08 -8.0421 0.92600E+00 -0.0334 40 HFeO2- 0.36487E-05 -5.4379 0.33782E-05 -5.4713 0.92586E+00 -0.0335 41 FeO+ 0.26758E-17 -17.5725 0.24778E-17 -17.6059 0.92600E+00 -0.0334 43 FeO2- 0.81931E-11 -11.0866 0.75857E-11 -11.1200 0.92586E+00 -0.0335 44 HFeO2,aq 0.17837E-12 -12.7487 0.17837E-12 -12.7487 0.10000E+01 0.0000 45 H2,aq 0.21618E-02 -2.6652 0.21612E-02 -2.6653 0.99972E+00 -0.0001 48 MgCl+ 0.10104E-09 -9.9955 0.93561E-10 -10.0289 0.92600E+00 -0.0334 49 MgOH+ 0.36070E-06 -6.4429 0.33401E-06 -6.4762 0.92600E+00 -0.0334 50 NaCl,aq 0.40212E-08 -8.3956 0.40212E-08 -8.3956 0.10000E+01 0.0000 51 NaOH,aq 0.19045E-06 -6.7202 0.19045E-06 -6.7202 0.10000E+01 0.0000 53 OH- 0.18716E-02 -2.7278 0.17327E-02 -2.7613 0.92579E+00 -0.0335 56 H2S,aq 0.30204E-09 -9.5199 0.30195E-09 -9.5201 0.99972E+00 -0.0001 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.6348156E-11 -.2442490E-02 -.2461682E+01 0.0000 2 H2O 0.1000000E+01 0.5551232E+02 0.9999894E+06 0.0000 3 Cl- 0.1458083E-03 0.1458646E-03 0.5170915E+01 7.3606 4 SO4-- 0.4097620E-29 -.5535371E-03 -.5316931E+02 -7.0364 5 HCO3- 0.6601188E-23 0.1308638E-04 0.7984290E+00 -11.9835 6 HS- 0.5727189E-05 0.5592646E-03 0.1849449E+02 5.9547 7 H4SiO4 0.1036927E-08 0.2901331E-07 0.2788398E-02 -8.9843 8 Ca++ 0.9059732E-03 0.9249369E-03 0.3706659E+02 19.3078 9 Mg++ 0.1221103E-05 0.1581902E-05 0.3845606E-01 16.4372 10 Fe++ 0.1414320E-09 0.3671181E-05 0.2050077E+00 12.5010 11 Na+ 0.1930569E-03 0.1932517E-03 0.4442455E+01 7.4824 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2134296E+00 -.2439433E-02 -.2109901E+00 0.0000000E+00 2 H2O 0.5549017E+02 0.5544284E+02 0.4732703E-01 0.0000000E+00 3 Cl- 0.1456820E-03 0.1456820E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2038201E-03 -.5528442E-03 0.7566643E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1120909E-03 0.5585646E-03 -.6706554E-03 0.0000000E+00 7 H4SiO4 0.6210155E-01 0.2897700E-07 0.6210152E-01 0.0000000E+00 8 Ca++ 0.9237792E-03 0.9237792E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.9675201E-01 0.1579922E-05 0.9675043E-01 0.0000000E+00 10 Fe++ 0.9169647E-02 0.3666586E-05 0.9165981E-02 0.0000000E+00 11 Na+ 0.1930098E-03 0.1930098E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.998830E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 8.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.3598E-02 -2.444 0.2099 -0.678 2.204 0.8863E-01 lizardite 0.3105E-01 -1.508 8.604 0.935 90.36 3.306 magnetite 0.3027E-02 -2.519 0.7007 -0.154 7.358 0.1347 troilite-low 0.8601E-04 -4.065 0.7561E-02 -2.121 0.7940E-01 0.1564E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 9.522526 g Volume = 3.530516 cm3 Porosity: 19.7537% V(tot) - V(min): 0.86908E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 8.4990000 g log = 0.9294 Original solution: 999.9993000 g Original solution / Rock added: 117.66 (Water/Rock Ratio), log = 2.0706 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.8213 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1188E-01 0.9246 0.3099E-01 0.3352E-01 CO2,gas 0.8112E-27 1.0219 0.2339E-26 0.2289E-26 CH4,gas 0.3733E-02 1.0393 0.1095E-01 0.1053E-01 H2,gas 0.9844E+00 1.0019 0.2782E+01 0.2777E+01 H2S,gas 0.9049E-09 0.9807 0.2504E-08 0.2553E-08 S2,gas 0.1118E-43 1.0000 0.3153E-43 0.3153E-43 CO,gas 0.7171E-30 1.0000 0.2023E-29 0.2023E-29 SO3,gas 0.5204E-76 1.0000 0.1468E-75 0.1468E-75 O2,gas 0.6664E-18 1.0000 0.1880E-17 0.1880E-17 SO2,gas 0.2019E-46 1.0000 0.5697E-46 0.5697E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.14541E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.44 -27.63 -9.210 0.37697E+05 -26.631 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40392E+04 -1.961 4 H2,gas 9.42 8.86 -0.56 -0.317 0.75797E+03 0.444 5 H2S,gas -6.90 -16.51 -9.60 -4.801 0.13099E+05 -8.601 6 S2,gas -6.24 -50.74 -44.50 -6.846 0.60712E+05 -43.501 7 CO,gas 5.11 -25.58 -30.69 -9.444 0.41875E+05 -29.694 8 SO3,gas 24.88 -51.96 -76.83 -19.208 0.10482E+06 -75.833 9 O2,gas 66.26 -17.73 -83.98 -55.989 0.11458E+06 -82.984 10 SO2,gas 4.15 -43.09 -47.24 -12.598 0.64455E+05 -46.244 11 HCl,gas 7.30 -15.10 -22.40 -11.201 0.30563E+05 -22.403 17 andradite 51.87 47.11 -4.76 -0.247 0.64928E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 17.78 -3.90 -0.390 0.53254E+04 42 fayalite 19.91 16.02 -3.89 -0.556 0.53112E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.53 -3.04 -0.253 0.41427E+04 49 hematite 18.00 16.14 -1.86 -0.226 0.25399E+04 50 iron 24.46 21.36 -3.09 -0.651 0.42174E+04 59 magnesioferrite 36.36 32.58 -3.79 -0.309 0.51650E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.50 -3.27 -0.817 0.44603E+04 69 pyrite -24.65 -29.37 -4.72 -1.111 0.64432E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.67 -0.60 -0.221 0.81942E+03 91 walstromite 14.76 10.32 -4.43 -0.887 0.60492E+04 92 wollastonite 13.43 10.32 -3.11 -0.622 0.42402E+04 93 pseudo-wollastonite 14.17 10.32 -3.85 -0.770 0.52511E+04 94 akaganeite 10.87 8.07 -2.80 -0.606 0.38211E+04 102 portlandite 22.80 19.31 -3.50 -0.699 0.47704E+04 103 tobermorite 11.34 7.10 -4.24 -1.157 0.57835E+04 106 ferrous-oxide 13.53 12.50 -1.03 -0.258 0.14097E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 8.4990000 g New total amount of reactant added: 9.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3717E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 9.4990000 Water: Moles liquid = 0.5543E+02 kg liquid = 0.9986E+00 Moles total = 0.5549E+02 kg total = 0.9996E+00 Activity = 1.0000 Stoichiometric ionic strength = .1324088E-02 Osmotic coef. = 0.9712 True ionic strength = .3250447E-02 Chg. balance for total moles = -.3717E-13 Max. difference allowed = 0.1466E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.57351E-11 -11.2415 0.53024E-11 -11.2755 0.92455E+00 -0.0341 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.14673E-03 -3.8335 0.13546E-03 -3.8682 0.92319E+00 -0.0347 4 SO4-- 0.30457E-29 -29.5163 0.23410E-29 -29.6306 0.76863E+00 -0.1143 5 HCO3- 0.45618E-23 -23.3409 0.42120E-23 -23.3755 0.92333E+00 -0.0346 6 HS- 0.61269E-05 -5.2128 0.56564E-05 -5.2475 0.92321E+00 -0.0347 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.10090E-02 -2.9961 0.77469E-03 -3.1109 0.76780E+00 -0.1148 9 Mg++ 0.10026E-05 -5.9989 0.76935E-06 -6.1139 0.76739E+00 -0.1150 10 Fe++ 0.12083E-09 -9.9178 0.92731E-10 -10.0328 0.76748E+00 -0.1149 11 Na+ 0.19694E-03 -3.7057 0.18180E-03 -3.7404 0.92313E+00 -0.0347 12 HSiO3- 0.30580E-07 -7.5146 0.28231E-07 -7.5493 0.92319E+00 -0.0347 13 Ca(HSiO3)+ 0.24186E-09 -9.6164 0.22332E-09 -9.6511 0.92335E+00 -0.0346 14 Mg(HSiO3)+ 0.42713E-12 -12.3694 0.39439E-12 -12.4041 0.92335E+00 -0.0346 15 NaHSiO3,aq 0.34688E-09 -9.4598 0.34688E-09 -9.4598 0.10000E+01 0.0000 16 CH4,aq 0.13088E-04 -4.8831 0.13084E-04 -4.8833 0.99969E+00 -0.0001 17 C2H6,aq 0.45307E-19 -19.3438 0.45293E-19 -19.3440 0.99969E+00 -0.0001 26 CaCl+ 0.57863E-07 -7.2376 0.53428E-07 -7.2722 0.92335E+00 -0.0346 27 CaCl2,aq 0.32095E-11 -11.4936 0.32095E-11 -11.4936 0.10000E+01 0.0000 28 CaOH+ 0.23179E-04 -4.6349 0.21402E-04 -4.6695 0.92335E+00 -0.0346 30 HCl,aq 0.14088E-15 -15.8512 0.14088E-15 -15.8512 0.10000E+01 0.0000 35 FeCl+ 0.93864E-14 -14.0275 0.86669E-14 -14.0621 0.92335E+00 -0.0346 38 FeO,aq 0.13020E-07 -7.8854 0.13020E-07 -7.8854 0.10000E+01 0.0000 39 FeOH+ 0.92154E-08 -8.0355 0.85090E-08 -8.0701 0.92335E+00 -0.0346 40 HFeO2- 0.42262E-05 -5.3740 0.39016E-05 -5.4088 0.92319E+00 -0.0347 41 FeO+ 0.23701E-17 -17.6252 0.21885E-17 -17.6599 0.92335E+00 -0.0346 43 FeO2- 0.89408E-11 -11.0486 0.82541E-11 -11.0833 0.92319E+00 -0.0347 44 HFeO2,aq 0.17487E-12 -12.7573 0.17487E-12 -12.7573 0.10000E+01 0.0000 45 H2,aq 0.24356E-02 -2.6134 0.24348E-02 -2.6135 0.99969E+00 -0.0001 48 MgCl+ 0.82531E-10 -10.0834 0.76204E-10 -10.1180 0.92335E+00 -0.0346 49 MgOH+ 0.32590E-06 -6.4869 0.30092E-06 -6.5215 0.92335E+00 -0.0346 50 NaCl,aq 0.41043E-08 -8.3868 0.41043E-08 -8.3868 0.10000E+01 0.0000 51 NaOH,aq 0.21502E-06 -6.6675 0.21502E-06 -6.6675 0.10000E+01 0.0000 53 OH- 0.20834E-02 -2.6812 0.19232E-02 -2.7160 0.92311E+00 -0.0347 56 H2S,aq 0.29028E-09 -9.5372 0.29019E-09 -9.5373 0.99969E+00 -0.0001 Charge balance for all species = -.3728E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5735074E-11 -.2728708E-02 -.2750125E+01 0.0000 2 H2O 0.1000000E+01 0.5551281E+02 0.9999895E+06 0.0000 3 Cl- 0.1467321E-03 0.1467941E-03 0.5203822E+01 7.4073 4 SO4-- 0.3045696E-29 -.6219778E-03 -.5974278E+02 -7.0795 5 HCO3- 0.4561798E-23 0.1308829E-04 0.7985388E+00 -12.1000 6 HS- 0.6126862E-05 0.6281049E-03 0.2077081E+02 6.0281 7 H4SiO4 0.1036914E-08 0.3220579E-07 0.3095193E-02 -8.9843 8 Ca++ 0.1008975E-02 0.1032212E-02 0.4136525E+02 19.4402 9 Mg++ 0.1002562E-05 0.1328548E-05 0.3229674E-01 16.4372 10 Fe++ 0.1208252E-09 0.4248588E-05 0.2372494E+00 12.5183 11 Na+ 0.1969416E-03 0.1971610E-03 0.4532283E+01 7.5351 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2385434E+00 -.2724893E-02 -.2358185E+00 0.0000000E+00 2 H2O 0.5548812E+02 0.5543522E+02 0.5289903E-01 0.0000000E+00 3 Cl- 0.1465889E-03 0.1465889E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2248008E-03 -.6211084E-03 0.8459092E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1252796E-03 0.6272270E-03 -.7525066E-03 0.0000000E+00 7 H4SiO4 0.6940847E-01 0.3216078E-07 0.6940844E-01 0.0000000E+00 8 Ca++ 0.1030769E-02 0.1030769E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1081359E+00 0.1326691E-05 0.1081346E+00 0.0000000E+00 10 Fe++ 0.1024856E-01 0.4242649E-05 0.1024431E-01 0.0000000E+00 11 Na+ 0.1968854E-03 0.1968854E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.998693E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 9.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.4022E-02 -2.396 0.2346 -0.630 2.204 0.9907E-01 lizardite 0.3470E-01 -1.460 9.617 0.983 90.36 3.695 magnetite 0.3384E-02 -2.471 0.7833 -0.106 7.360 0.1506 troilite-low 0.9340E-04 -4.030 0.8211E-02 -2.086 0.7715E-01 0.1698E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 10.642940 g Volume = 3.945919 cm3 Porosity: 17.7865% V(tot) - V(min): 0.85368E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 9.4990000 g log = 0.9777 Original solution: 999.9993000 g Original solution / Rock added: 105.27 (Water/Rock Ratio), log = 2.0223 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.1725 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1067E-01 0.9154 0.3099E-01 0.3386E-01 CO2,gas 0.4463E-27 1.0254 0.1452E-26 0.1416E-26 CH4,gas 0.3303E-02 1.0448 0.1095E-01 0.1048E-01 H2,gas 0.9860E+00 1.0021 0.3135E+01 0.3128E+01 H2S,gas 0.7752E-09 0.9784 0.2406E-08 0.2459E-08 S2,gas 0.7233E-44 1.0000 0.2295E-43 0.2295E-43 CO,gas 0.4461E-30 1.0000 0.1415E-29 0.1415E-29 SO3,gas 0.2761E-76 1.0000 0.8758E-76 0.8758E-76 O2,gas 0.4670E-18 1.0000 0.1481E-17 0.1481E-17 SO2,gas 0.1207E-46 1.0000 0.3829E-46 0.3829E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.65 -27.84 -9.279 0.37979E+05 -26.838 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40391E+04 -1.961 4 H2,gas 9.42 8.91 -0.50 -0.288 0.68734E+03 0.496 5 H2S,gas -6.90 -16.52 -9.62 -4.809 0.13123E+05 -8.619 6 S2,gas -6.24 -50.88 -44.64 -6.868 0.60901E+05 -43.639 7 CO,gas 5.11 -25.74 -30.85 -9.492 0.42087E+05 -29.849 8 SO3,gas 24.88 -52.18 -77.06 -19.264 0.10513E+06 -76.058 9 O2,gas 66.26 -17.83 -84.09 -56.058 0.11472E+06 -83.087 10 SO2,gas 4.15 -43.27 -47.42 -12.645 0.64690E+05 -46.417 11 HCl,gas 7.30 -15.14 -22.45 -11.223 0.30623E+05 -22.446 17 andradite 51.87 47.49 -4.38 -0.227 0.59743E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 17.91 -3.77 -0.377 0.51447E+04 42 fayalite 19.91 16.05 -3.86 -0.551 0.52641E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.59 -2.98 -0.249 0.40721E+04 49 hematite 18.00 16.12 -1.88 -0.228 0.25635E+04 50 iron 24.46 21.43 -3.02 -0.636 0.41232E+04 59 magnesioferrite 36.36 32.56 -3.80 -0.310 0.51886E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.52 -3.25 -0.813 0.44367E+04 69 pyrite -24.65 -29.44 -4.79 -1.127 0.65374E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.67 -0.61 -0.224 0.83112E+03 91 walstromite 14.76 10.46 -4.30 -0.860 0.58686E+04 92 wollastonite 13.43 10.46 -2.98 -0.595 0.40595E+04 93 pseudo-wollastonite 14.17 10.46 -3.72 -0.743 0.50704E+04 94 akaganeite 10.87 8.06 -2.81 -0.607 0.38328E+04 102 portlandite 22.80 19.44 -3.36 -0.673 0.45897E+04 103 tobermorite 11.34 7.21 -4.13 -1.127 0.56330E+04 106 ferrous-oxide 13.53 12.52 -1.02 -0.254 0.13862E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 9.4990000 g New total amount of reactant added: 10.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3723E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 10.4990000 Water: Moles liquid = 0.5542E+02 kg liquid = 0.9985E+00 Moles total = 0.5549E+02 kg total = 0.9996E+00 Activity = 1.0000 Stoichiometric ionic strength = .1439419E-02 Osmotic coef. = 0.9703 True ionic strength = .3566422E-02 Chg. balance for total moles = -.3723E-13 Max. difference allowed = 0.1475E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.52341E-11 -11.2812 0.48267E-11 -11.3164 0.92216E+00 -0.0352 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.14766E-03 -3.8307 0.13594E-03 -3.8666 0.92068E+00 -0.0359 4 SO4-- 0.23414E-29 -29.6305 0.17807E-29 -29.7494 0.76050E+00 -0.1189 5 HCO3- 0.32820E-23 -23.4839 0.30222E-23 -23.5197 0.92083E+00 -0.0358 6 HS- 0.65136E-05 -5.1862 0.59970E-05 -5.2221 0.92069E+00 -0.0359 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.11116E-02 -2.9540 0.84439E-03 -3.0735 0.75960E+00 -0.1194 9 Mg++ 0.83975E-06 -6.0758 0.63751E-06 -6.1955 0.75916E+00 -0.1197 10 Fe++ 0.10486E-09 -9.9794 0.79616E-10 -10.0990 0.75926E+00 -0.1196 11 Na+ 0.20083E-03 -3.6972 0.18488E-03 -3.7331 0.92062E+00 -0.0359 12 HSiO3- 0.33685E-07 -7.4726 0.31013E-07 -7.5085 0.92068E+00 -0.0359 13 Ca(HSiO3)+ 0.29039E-09 -9.5370 0.26740E-09 -9.5728 0.92085E+00 -0.0358 14 Mg(HSiO3)+ 0.38987E-12 -12.4091 0.35901E-12 -12.4449 0.92085E+00 -0.0358 15 NaHSiO3,aq 0.38753E-09 -9.4117 0.38753E-09 -9.4117 0.10000E+01 0.0000 16 CH4,aq 0.13090E-04 -4.8831 0.13086E-04 -4.8832 0.99966E+00 -0.0001 17 C2H6,aq 0.40740E-19 -19.3900 0.40726E-19 -19.3901 0.99966E+00 -0.0001 26 CaCl+ 0.63465E-07 -7.1975 0.58442E-07 -7.2333 0.92085E+00 -0.0358 27 CaCl2,aq 0.35232E-11 -11.4531 0.35232E-11 -11.4531 0.10000E+01 0.0000 28 CaOH+ 0.27830E-04 -4.5555 0.25627E-04 -4.5913 0.92085E+00 -0.0358 30 HCl,aq 0.12869E-15 -15.8904 0.12869E-15 -15.8904 0.10000E+01 0.0000 35 FeCl+ 0.81095E-14 -14.0910 0.74676E-14 -14.1268 0.92085E+00 -0.0358 38 FeO,aq 0.13491E-07 -7.8700 0.13491E-07 -7.8700 0.10000E+01 0.0000 39 FeOH+ 0.87155E-08 -8.0597 0.80256E-08 -8.0955 0.92085E+00 -0.0358 40 HFeO2- 0.48237E-05 -5.3166 0.44411E-05 -5.3525 0.92068E+00 -0.0359 41 FeO+ 0.21253E-17 -17.6726 0.19571E-17 -17.7084 0.92085E+00 -0.0358 43 FeO2- 0.96754E-11 -11.0143 0.89080E-11 -11.0502 0.92068E+00 -0.0359 44 HFeO2,aq 0.17179E-12 -12.7650 0.17179E-12 -12.7650 0.10000E+01 0.0000 45 H2,aq 0.27094E-02 -2.5671 0.27085E-02 -2.5673 0.99966E+00 -0.0001 48 MgCl+ 0.68817E-10 -10.1623 0.63370E-10 -10.1981 0.92085E+00 -0.0358 49 MgOH+ 0.29747E-06 -6.5266 0.27393E-06 -6.5624 0.92085E+00 -0.0358 50 NaCl,aq 0.41887E-08 -8.3779 0.41887E-08 -8.3779 0.10000E+01 0.0000 51 NaOH,aq 0.24021E-06 -6.6194 0.24021E-06 -6.6194 0.10000E+01 0.0000 53 OH- 0.22949E-02 -2.6392 0.21127E-02 -2.6752 0.92060E+00 -0.0359 56 H2S,aq 0.28016E-09 -9.5526 0.28006E-09 -9.5527 0.99966E+00 -0.0001 Charge balance for all species = -.3729E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5234100E-11 -.3015183E-02 -.3038822E+01 0.0000 2 H2O 0.1000000E+01 0.5551331E+02 0.9999897E+06 0.0000 3 Cl- 0.1476562E-03 0.1477239E-03 0.5236737E+01 7.4497 4 SO4-- 0.2341430E-29 -.6904358E-03 -.6631779E+02 -7.1167 5 HCO3- 0.3282025E-23 0.1309021E-04 0.7986488E+00 -12.2033 6 HS- 0.6513596E-05 0.6969497E-03 0.2304723E+02 6.0943 7 H4SiO4 0.1036901E-08 0.3540018E-07 0.3402165E-02 -8.9843 8 Ca++ 0.1111625E-02 0.1139519E-02 0.4566510E+02 19.5592 9 Mg++ 0.8397543E-06 0.1137296E-05 0.2764719E-01 16.4372 10 Fe++ 0.1048607E-09 0.4845985E-05 0.2706069E+00 12.5337 11 Na+ 0.2008267E-03 0.2010715E-03 0.4622135E+01 7.5833 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2636573E+00 -.3010528E-02 -.2606468E+00 0.0000000E+00 2 H2O 0.5548607E+02 0.5542760E+02 0.5847088E-01 0.0000000E+00 3 Cl- 0.1474959E-03 0.1474959E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2457816E-03 -.6893698E-03 0.9351514E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1384683E-03 0.6958736E-03 -.8343419E-03 0.0000000E+00 7 H4SiO4 0.7671540E-01 0.3534552E-07 0.7671536E-01 0.0000000E+00 8 Ca++ 0.1137759E-02 0.1137759E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1195199E+00 0.1135540E-05 0.1195187E+00 0.0000000E+00 10 Fe++ 0.1132747E-01 0.4838503E-05 0.1132263E-01 0.0000000E+00 11 Na+ 0.2007611E-03 0.2007611E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1041E-16 Mass of aqueous solution: 0.998555E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 10.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.4446E-02 -2.352 0.2593 -0.586 2.204 0.1095 lizardite 0.3836E-01 -1.416 10.63 1.027 90.36 4.083 magnetite 0.3741E-02 -2.427 0.8660 -0.063 7.361 0.1665 troilite-low 0.1008E-03 -3.996 0.8862E-02 -2.052 0.7533E-01 0.1833E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 11.763349 g Volume = 4.361320 cm3 Porosity: 16.1220% V(tot) - V(min): 0.83828E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 10.4990000 g log = 1.0211 Original solution: 999.9993000 g Original solution / Rock added: 95.25 (Water/Rock Ratio), log = 1.9789 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.5235 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9707E-02 0.9062 0.3099E-01 0.3420E-01 CO2,gas 0.2615E-27 1.0292 0.9483E-27 0.9214E-27 CH4,gas 0.2958E-02 1.0506 0.1095E-01 0.1042E-01 H2,gas 0.9873E+00 1.0023 0.3487E+01 0.3479E+01 H2S,gas 0.6753E-09 0.9760 0.2322E-08 0.2379E-08 S2,gas 0.4902E-44 1.0000 0.1727E-43 0.1727E-43 CO,gas 0.2918E-30 1.0000 0.1028E-29 0.1028E-29 SO3,gas 0.1567E-76 1.0000 0.5520E-76 0.5520E-76 O2,gas 0.3398E-18 1.0000 0.1197E-17 0.1197E-17 SO2,gas 0.7619E-47 1.0000 0.2684E-46 0.2684E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.84 -28.02 -9.341 0.38231E+05 -27.023 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40391E+04 -1.961 4 H2,gas 9.42 8.96 -0.46 -0.261 0.62423E+03 0.542 5 H2S,gas -6.90 -16.54 -9.63 -4.817 0.13144E+05 -8.634 6 S2,gas -6.24 -51.00 -44.76 -6.887 0.61069E+05 -43.763 7 CO,gas 5.11 -25.88 -30.99 -9.535 0.42276E+05 -29.988 8 SO3,gas 24.88 -52.38 -77.26 -19.315 0.10540E+06 -76.258 9 O2,gas 66.26 -17.92 -84.18 -56.120 0.11485E+06 -83.180 10 SO2,gas 4.15 -43.42 -47.57 -12.686 0.64901E+05 -46.571 11 HCl,gas 7.30 -15.18 -22.49 -11.243 0.30677E+05 -22.486 17 andradite 51.87 47.83 -4.04 -0.210 0.55081E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.03 -3.65 -0.365 0.49823E+04 42 fayalite 19.91 16.08 -3.83 -0.547 0.52221E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.63 -2.94 -0.245 0.40090E+04 49 hematite 18.00 16.11 -1.89 -0.230 0.25845E+04 50 iron 24.46 21.49 -2.96 -0.623 0.40391E+04 59 magnesioferrite 36.36 32.54 -3.82 -0.312 0.52096E+04 62 monticellite 32.00 27.01 -4.98 -0.712 0.67988E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.53 -3.24 -0.809 0.44157E+04 69 pyrite -24.65 -29.50 -4.85 -1.142 0.66216E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.68 -0.62 -0.227 0.84158E+03 91 walstromite 14.76 10.58 -4.18 -0.837 0.57061E+04 92 wollastonite 13.43 10.58 -2.86 -0.571 0.38971E+04 93 pseudo-wollastonite 14.17 10.58 -3.60 -0.720 0.49080E+04 94 akaganeite 10.87 8.05 -2.82 -0.609 0.38434E+04 102 portlandite 22.80 19.56 -3.25 -0.649 0.44273E+04 103 tobermorite 11.34 7.31 -4.03 -1.100 0.54977E+04 106 ferrous-oxide 13.53 12.53 -1.00 -0.250 0.13652E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 10.4990000 g New total amount of reactant added: 11.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3720E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 11.4990000 Water: Moles liquid = 0.5541E+02 kg liquid = 0.9983E+00 Moles total = 0.5548E+02 kg total = 0.9996E+00 Activity = 0.9999 Stoichiometric ionic strength = .1554901E-02 Osmotic coef. = 0.9695 True ionic strength = .3881865E-02 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1484E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48169E-11 -11.3172 0.44311E-11 -11.3535 0.91990E+00 -0.0363 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.14858E-03 -3.8280 0.13644E-03 -3.8651 0.91831E+00 -0.0370 4 SO4-- 0.18490E-29 -29.7331 0.13921E-29 -29.8563 0.75287E+00 -0.1233 5 HCO3- 0.24389E-23 -23.6128 0.22400E-23 -23.6497 0.91846E+00 -0.0369 6 HS- 0.68887E-05 -5.1619 0.63260E-05 -5.1989 0.91832E+00 -0.0370 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.12139E-02 -2.9158 0.91277E-03 -3.0396 0.75191E+00 -0.1238 9 Mg++ 0.71503E-06 -6.1457 0.53730E-06 -6.2698 0.75144E+00 -0.1241 10 Fe++ 0.92197E-10 -10.0353 0.69290E-10 -10.1593 0.75154E+00 -0.1240 11 Na+ 0.20471E-03 -3.6889 0.18797E-03 -3.7259 0.91823E+00 -0.0370 12 HSiO3- 0.36787E-07 -7.4343 0.33781E-07 -7.4713 0.91831E+00 -0.0370 13 Ca(HSiO3)+ 0.34280E-09 -9.4650 0.31486E-09 -9.5019 0.91848E+00 -0.0369 14 Mg(HSiO3)+ 0.35884E-12 -12.4451 0.32959E-12 -12.4820 0.91848E+00 -0.0369 15 NaHSiO3,aq 0.42917E-09 -9.3674 0.42917E-09 -9.3674 0.10000E+01 0.0000 16 CH4,aq 0.13092E-04 -4.8830 0.13087E-04 -4.8831 0.99964E+00 -0.0002 17 C2H6,aq 0.37011E-19 -19.4317 0.36997E-19 -19.4318 0.99964E+00 -0.0002 26 CaCl+ 0.69033E-07 -7.1609 0.63406E-07 -7.1979 0.91848E+00 -0.0369 27 CaCl2,aq 0.38365E-11 -11.4161 0.38365E-11 -11.4161 0.10000E+01 0.0000 28 CaOH+ 0.32853E-04 -4.4834 0.30175E-04 -4.5204 0.91848E+00 -0.0369 30 HCl,aq 0.11858E-15 -15.9260 0.11858E-15 -15.9260 0.10000E+01 0.0000 35 FeCl+ 0.71018E-14 -14.1486 0.65229E-14 -14.1856 0.91848E+00 -0.0369 38 FeO,aq 0.13931E-07 -7.8560 0.13931E-07 -7.8560 0.10000E+01 0.0000 39 FeOH+ 0.82834E-08 -8.0818 0.76082E-08 -8.1187 0.91848E+00 -0.0369 40 HFeO2- 0.54397E-05 -5.2644 0.49953E-05 -5.3014 0.91831E+00 -0.0370 41 FeO+ 0.19250E-17 -17.7156 0.17681E-17 -17.7525 0.91848E+00 -0.0369 43 FeO2- 0.10398E-10 -10.9830 0.95487E-11 -11.0201 0.91831E+00 -0.0370 44 HFeO2,aq 0.16905E-12 -12.7720 0.16905E-12 -12.7720 0.10000E+01 0.0000 45 H2,aq 0.29833E-02 -2.5253 0.29822E-02 -2.5255 0.99964E+00 -0.0002 48 MgCl+ 0.58362E-10 -10.2339 0.53605E-10 -10.2708 0.91848E+00 -0.0369 49 MgOH+ 0.27380E-06 -6.5626 0.25148E-06 -6.5995 0.91848E+00 -0.0369 50 NaCl,aq 0.42743E-08 -8.3691 0.42743E-08 -8.3691 0.10000E+01 0.0000 51 NaOH,aq 0.26603E-06 -6.5751 0.26603E-06 -6.5751 0.10000E+01 0.0000 53 OH- 0.25063E-02 -2.6010 0.23013E-02 -2.6380 0.91822E+00 -0.0371 56 H2S,aq 0.27132E-09 -9.5665 0.27122E-09 -9.5667 0.99964E+00 -0.0002 Charge balance for all species = -.3735E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4816943E-11 -.3301874E-02 -.3327732E+01 0.0000 2 H2O 0.1000000E+01 0.5551380E+02 0.9999898E+06 0.0000 3 Cl- 0.1485806E-03 0.1486540E-03 0.5269662E+01 7.4884 4 SO4-- 0.1849003E-29 -.7589113E-03 -.7289437E+02 -7.1494 5 HCO3- 0.2438902E-23 0.1309213E-04 0.7987587E+00 -12.2963 6 HS- 0.6888723E-05 0.7658003E-03 0.2532382E+02 6.1546 7 H4SiO4 0.1036888E-08 0.3859596E-07 0.3709266E-02 -8.9843 8 Ca++ 0.1213934E-02 0.1246856E-02 0.4996612E+02 19.6673 9 Mg++ 0.7150303E-06 0.9888869E-06 0.2403922E-01 16.4372 10 Fe++ 0.9219695E-10 0.5461970E-05 0.3050017E+00 12.5476 11 Na+ 0.2047124E-03 0.2049831E-03 0.4712012E+01 7.6276 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2887711E+00 -.3296294E-02 -.2854748E+00 0.0000000E+00 2 H2O 0.5548402E+02 0.5541998E+02 0.6404260E-01 0.0000000E+00 3 Cl- 0.1484028E-03 0.1484028E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2667624E-03 -.7576287E-03 0.1024391E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1516570E-03 0.7645061E-03 -.9161631E-03 0.0000000E+00 7 H4SiO4 0.8402232E-01 0.3853074E-07 0.8402228E-01 0.0000000E+00 8 Ca++ 0.1244749E-02 0.1244749E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1309038E+00 0.9872156E-06 0.1309028E+00 0.0000000E+00 10 Fe++ 0.1240637E-01 0.5452739E-05 0.1240092E-01 0.0000000E+00 11 Na+ 0.2046367E-03 0.2046367E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.998418E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 11.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.4869E-02 -2.313 0.2840 -0.547 2.205 0.1199 lizardite 0.4201E-01 -1.377 11.64 1.066 90.36 4.472 magnetite 0.4098E-02 -2.387 0.9486 -0.023 7.363 0.1824 troilite-low 0.1082E-03 -3.966 0.9514E-02 -2.022 0.7384E-01 0.1968E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 12.883754 g Volume = 4.776721 cm3 Porosity: 14.6953% V(tot) - V(min): 0.82288E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 11.4990000 g log = 1.0607 Original solution: 999.9993000 g Original solution / Rock added: 86.96 (Water/Rock Ratio), log = 1.9393 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.8745 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8917E-02 0.8971 0.3099E-01 0.3455E-01 CO2,gas 0.1612E-27 1.0330 0.6453E-27 0.6247E-27 CH4,gas 0.2676E-02 1.0564 0.1095E-01 0.1037E-01 H2,gas 0.9884E+00 1.0025 0.3839E+01 0.3830E+01 H2S,gas 0.5961E-09 0.9736 0.2249E-08 0.2310E-08 S2,gas 0.3449E-44 1.0000 0.1336E-43 0.1336E-43 CO,gas 0.1988E-30 1.0000 0.7703E-30 0.7703E-30 SO3,gas 0.9387E-77 1.0000 0.3637E-76 0.3637E-76 O2,gas 0.2549E-18 1.0000 0.9875E-18 0.9875E-18 SO2,gas 0.5026E-47 1.0000 0.1948E-46 0.1948E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.00 -28.19 -9.397 0.38460E+05 -27.190 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40390E+04 -1.961 4 H2,gas 9.42 9.00 -0.42 -0.238 0.56718E+03 0.584 5 H2S,gas -6.90 -16.55 -9.65 -4.824 0.13163E+05 -8.648 6 S2,gas -6.24 -51.11 -44.87 -6.904 0.61221E+05 -43.874 7 CO,gas 5.11 -26.00 -31.11 -9.573 0.42447E+05 -30.113 8 SO3,gas 24.88 -52.56 -77.44 -19.360 0.10565E+06 -76.439 9 O2,gas 66.26 -18.01 -84.26 -56.176 0.11496E+06 -83.263 10 SO2,gas 4.15 -43.56 -47.71 -12.723 0.65091E+05 -46.711 11 HCl,gas 7.30 -15.22 -22.52 -11.261 0.30725E+05 -22.521 17 andradite 51.87 48.14 -3.73 -0.194 0.50847E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.14 -3.54 -0.354 0.48348E+04 36 hedenbergite 19.24 14.25 -4.99 -0.499 0.68137E+04 42 fayalite 19.91 16.11 -3.80 -0.543 0.51840E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.67 -2.90 -0.241 0.39519E+04 49 hematite 18.00 16.09 -1.91 -0.231 0.26035E+04 50 iron 24.46 21.55 -2.90 -0.612 0.39630E+04 59 magnesioferrite 36.36 32.53 -3.83 -0.313 0.52286E+04 62 monticellite 32.00 27.12 -4.88 -0.696 0.66514E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.55 -3.22 -0.806 0.43967E+04 69 pyrite -24.65 -29.56 -4.91 -1.155 0.66976E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.69 -0.62 -0.229 0.85103E+03 91 walstromite 14.76 10.68 -4.07 -0.815 0.55587E+04 92 wollastonite 13.43 10.68 -2.75 -0.550 0.37496E+04 93 pseudo-wollastonite 14.17 10.68 -3.49 -0.698 0.47606E+04 94 akaganeite 10.87 8.05 -2.82 -0.611 0.38529E+04 102 portlandite 22.80 19.67 -3.14 -0.627 0.42799E+04 103 tobermorite 11.34 7.40 -3.94 -1.075 0.53748E+04 106 ferrous-oxide 13.53 12.55 -0.99 -0.247 0.13461E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 11.4990000 g New total amount of reactant added: 12.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3724E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 12.4990000 Water: Moles liquid = 0.5541E+02 kg liquid = 0.9982E+00 Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 0.9999 Stoichiometric ionic strength = .1670510E-02 Osmotic coef. = 0.9686 True ionic strength = .4196761E-02 Chg. balance for total moles = -.3724E-13 Max. difference allowed = 0.1493E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44641E-11 -11.3503 0.40970E-11 -11.3875 0.91776E+00 -0.0373 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.14951E-03 -3.8253 0.13695E-03 -3.8634 0.91605E+00 -0.0381 4 SO4-- 0.14925E-29 -29.8261 0.11129E-29 -29.9535 0.74568E+00 -0.1274 5 HCO3- 0.18611E-23 -23.7302 0.17052E-23 -23.7682 0.91621E+00 -0.0380 6 HS- 0.72534E-05 -5.1395 0.66445E-05 -5.1775 0.91606E+00 -0.0381 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.13159E-02 -2.8808 0.97991E-03 -3.0088 0.74466E+00 -0.1280 9 Mg++ 0.61724E-06 -6.2095 0.45933E-06 -6.3379 0.74416E+00 -0.1283 10 Fe++ 0.81951E-10 -10.0864 0.60994E-10 -10.2147 0.74427E+00 -0.1283 11 Na+ 0.20860E-03 -3.6807 0.19107E-03 -3.7188 0.91597E+00 -0.0381 12 HSiO3- 0.39885E-07 -7.3992 0.36536E-07 -7.4373 0.91605E+00 -0.0381 13 Ca(HSiO3)+ 0.39900E-09 -9.3990 0.36558E-09 -9.4370 0.91623E+00 -0.0380 14 Mg(HSiO3)+ 0.33259E-12 -12.4781 0.30473E-12 -12.5161 0.91623E+00 -0.0380 15 NaHSiO3,aq 0.47182E-09 -9.3262 0.47182E-09 -9.3262 0.10000E+01 0.0000 16 CH4,aq 0.13094E-04 -4.8829 0.13089E-04 -4.8831 0.99961E+00 -0.0002 17 C2H6,aq 0.33908E-19 -19.4697 0.33894E-19 -19.4699 0.99961E+00 -0.0002 26 CaCl+ 0.74571E-07 -7.1274 0.68325E-07 -7.1654 0.91623E+00 -0.0380 27 CaCl2,aq 0.41496E-11 -11.3820 0.41496E-11 -11.3820 0.10000E+01 0.0000 28 CaOH+ 0.38239E-04 -4.4175 0.35036E-04 -4.4555 0.91623E+00 -0.0380 30 HCl,aq 0.11005E-15 -15.9584 0.11005E-15 -15.9584 0.10000E+01 0.0000 35 FeCl+ 0.62904E-14 -14.2013 0.57634E-14 -14.2393 0.91623E+00 -0.0380 38 FeO,aq 0.14345E-07 -7.8433 0.14345E-07 -7.8433 0.10000E+01 0.0000 39 FeOH+ 0.79057E-08 -8.1021 0.72435E-08 -8.1401 0.91623E+00 -0.0380 40 HFeO2- 0.60730E-05 -5.2166 0.55632E-05 -5.2547 0.91605E+00 -0.0381 41 FeO+ 0.17583E-17 -17.7549 0.16110E-17 -17.7929 0.91623E+00 -0.0380 43 FeO2- 0.11110E-10 -10.9543 0.10177E-10 -10.9924 0.91605E+00 -0.0381 44 HFeO2,aq 0.16660E-12 -12.7783 0.16660E-12 -12.7783 0.10000E+01 0.0000 45 H2,aq 0.32572E-02 -2.4871 0.32560E-02 -2.4873 0.99961E+00 -0.0002 48 MgCl+ 0.50203E-10 -10.2993 0.45997E-10 -10.3373 0.91623E+00 -0.0380 49 MgOH+ 0.25377E-06 -6.5956 0.23252E-06 -6.6335 0.91623E+00 -0.0380 50 NaCl,aq 0.43610E-08 -8.3604 0.43610E-08 -8.3604 0.10000E+01 0.0000 51 NaOH,aq 0.29246E-06 -6.5339 0.29246E-06 -6.5339 0.10000E+01 0.0000 53 OH- 0.27174E-02 -2.5659 0.24890E-02 -2.6040 0.91595E+00 -0.0381 56 H2S,aq 0.26349E-09 -9.5792 0.26339E-09 -9.5794 0.99961E+00 -0.0002 Charge balance for all species = -.3735E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4464095E-11 -.3588753E-02 -.3616826E+01 0.0000 2 H2O 0.1000000E+01 0.5551429E+02 0.9999900E+06 0.0000 3 Cl- 0.1495054E-03 0.1495844E-03 0.5302596E+01 7.5241 4 SO4-- 0.1492451E-29 -.8274046E-03 -.7947254E+02 -7.1785 5 HCO3- 0.1861123E-23 0.1309404E-04 0.7988687E+00 -12.3807 6 HS- 0.7253373E-05 0.8346582E-03 0.2760060E+02 6.2100 7 H4SiO4 0.1036876E-08 0.4179285E-07 0.4016468E-02 -8.9843 8 Ca++ 0.1315912E-02 0.1354226E-02 0.5426834E+02 19.7663 9 Mg++ 0.6172397E-06 0.8710633E-06 0.2117482E-01 16.4372 10 Fe++ 0.8195119E-10 0.6095356E-05 0.3403677E+00 12.5604 11 Na+ 0.2085986E-03 0.2088959E-03 0.4801914E+01 7.6687 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3138850E+00 -.3582163E-02 -.3103028E+00 0.0000000E+00 2 H2O 0.5548197E+02 0.5541235E+02 0.6961424E-01 0.0000000E+00 3 Cl- 0.1493097E-03 0.1493097E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2877431E-03 -.8258853E-03 0.1113628E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1648457E-03 0.8331256E-03 -.9979714E-03 0.0000000E+00 7 H4SiO4 0.9132924E-01 0.4171611E-07 0.9132920E-01 0.0000000E+00 8 Ca++ 0.1351739E-02 0.1351739E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1422877E+00 0.8694639E-06 0.1422869E+00 0.0000000E+00 10 Fe++ 0.1348528E-01 0.6084164E-05 0.1347920E-01 0.0000000E+00 11 Na+ 0.2085123E-03 0.2085123E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2429E-16 Mass of aqueous solution: 0.998280E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 12.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.5293E-02 -2.276 0.3087 -0.510 2.205 0.1304 lizardite 0.4566E-01 -1.340 12.65 1.102 90.36 4.861 magnetite 0.4455E-02 -2.351 1.031 0.013 7.364 0.1983 troilite-low 0.1157E-03 -3.937 0.1017E-01 -1.993 0.7260E-01 0.2103E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 14.004157 g Volume = 5.192120 cm3 Porosity: 13.4589% V(tot) - V(min): 0.80748E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 12.4990000 g log = 1.0969 Original solution: 999.9993000 g Original solution / Rock added: 80.01 (Water/Rock Ratio), log = 1.9031 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.2255 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8260E-02 0.8880 0.3099E-01 0.3490E-01 CO2,gas 0.1036E-27 1.0371 0.4542E-27 0.4379E-27 CH4,gas 0.2440E-02 1.0624 0.1095E-01 0.1031E-01 H2,gas 0.9893E+00 1.0028 0.4192E+01 0.4180E+01 H2S,gas 0.5321E-09 0.9713 0.2184E-08 0.2249E-08 S2,gas 0.2502E-44 1.0000 0.1057E-43 0.1057E-43 CO,gas 0.1401E-30 1.0000 0.5920E-30 0.5920E-30 SO3,gas 0.5883E-77 1.0000 0.2486E-76 0.2486E-76 O2,gas 0.1960E-18 1.0000 0.8284E-18 0.8284E-18 SO2,gas 0.3439E-47 1.0000 0.1453E-46 0.1453E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.16 -28.34 -9.448 0.38668E+05 -27.343 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40389E+04 -1.960 4 H2,gas 9.42 9.04 -0.38 -0.216 0.51514E+03 0.622 5 H2S,gas -6.90 -16.57 -9.66 -4.830 0.13180E+05 -8.661 6 S2,gas -6.24 -51.21 -44.98 -6.919 0.61360E+05 -43.976 7 CO,gas 5.11 -26.11 -31.23 -9.609 0.42604E+05 -30.228 8 SO3,gas 24.88 -52.73 -77.60 -19.401 0.10587E+06 -76.605 9 O2,gas 66.26 -18.08 -84.34 -56.226 0.11506E+06 -83.340 10 SO2,gas 4.15 -43.69 -47.84 -12.757 0.65264E+05 -46.838 11 HCl,gas 7.30 -15.25 -22.55 -11.277 0.30770E+05 -22.554 17 andradite 51.87 48.43 -3.44 -0.179 0.46972E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.23 -3.44 -0.344 0.46998E+04 36 hedenbergite 19.24 14.36 -4.88 -0.488 0.66614E+04 42 fayalite 19.91 16.14 -3.77 -0.539 0.51493E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.71 -2.86 -0.238 0.38999E+04 49 hematite 18.00 16.08 -1.92 -0.233 0.26209E+04 50 iron 24.46 21.60 -2.85 -0.601 0.38936E+04 59 magnesioferrite 36.36 32.52 -3.85 -0.314 0.52460E+04 62 monticellite 32.00 27.22 -4.78 -0.682 0.65164E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.56 -3.21 -0.802 0.43793E+04 69 pyrite -24.65 -29.61 -4.96 -1.167 0.67670E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.63 -0.232 0.85965E+03 91 walstromite 14.76 10.78 -3.98 -0.795 0.54237E+04 92 wollastonite 13.43 10.78 -2.65 -0.530 0.36147E+04 93 pseudo-wollastonite 14.17 10.78 -3.39 -0.678 0.46256E+04 94 akaganeite 10.87 8.04 -2.83 -0.612 0.38615E+04 102 portlandite 22.80 19.77 -3.04 -0.608 0.41449E+04 103 tobermorite 11.34 7.48 -3.86 -1.052 0.52624E+04 106 ferrous-oxide 13.53 12.56 -0.97 -0.243 0.13288E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 12.4990000 g New total amount of reactant added: 13.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3727E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 13.4990000 Water: Moles liquid = 0.5540E+02 kg liquid = 0.9980E+00 Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 0.9999 Stoichiometric ionic strength = .1786226E-02 Osmotic coef. = 0.9678 True ionic strength = .4511106E-02 Chg. balance for total moles = -.3727E-13 Max. difference allowed = 0.1502E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.41617E-11 -11.3807 0.38109E-11 -11.4190 0.91572E+00 -0.0382 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.15043E-03 -3.8227 0.13748E-03 -3.8618 0.91390E+00 -0.0391 4 SO4-- 0.12268E-29 -29.9112 0.90642E-30 -30.0427 0.73888E+00 -0.1314 5 HCO3- 0.14521E-23 -23.8380 0.13273E-23 -23.8770 0.91407E+00 -0.0390 6 HS- 0.76085E-05 -5.1187 0.69535E-05 -5.1578 0.91391E+00 -0.0391 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.14176E-02 -2.8485 0.10459E-02 -2.9805 0.73780E+00 -0.1321 9 Mg++ 0.53905E-06 -6.2684 0.39743E-06 -6.4007 0.73728E+00 -0.1324 10 Fe++ 0.73522E-10 -10.1336 0.54215E-10 -10.2659 0.73740E+00 -0.1323 11 Na+ 0.21249E-03 -3.6727 0.19417E-03 -3.7118 0.91381E+00 -0.0391 12 HSiO3- 0.42979E-07 -7.3667 0.39278E-07 -7.4058 0.91390E+00 -0.0391 13 Ca(HSiO3)+ 0.45890E-09 -9.3383 0.41948E-09 -9.3773 0.91409E+00 -0.0390 14 Mg(HSiO3)+ 0.31010E-12 -12.5085 0.28346E-12 -12.5475 0.91409E+00 -0.0390 15 NaHSiO3,aq 0.51546E-09 -9.2878 0.51546E-09 -9.2878 0.10000E+01 0.0000 16 CH4,aq 0.13096E-04 -4.8829 0.13091E-04 -4.8830 0.99958E+00 -0.0002 17 C2H6,aq 0.31285E-19 -19.5047 0.31272E-19 -19.5048 0.99958E+00 -0.0002 26 CaCl+ 0.80084E-07 -7.0965 0.73204E-07 -7.1355 0.91409E+00 -0.0390 27 CaCl2,aq 0.44629E-11 -11.3504 0.44629E-11 -11.3504 0.10000E+01 0.0000 28 CaOH+ 0.43980E-04 -4.3567 0.40202E-04 -4.3958 0.91409E+00 -0.0390 30 HCl,aq 0.10276E-15 -15.9882 0.10276E-15 -15.9882 0.10000E+01 0.0000 35 FeCl+ 0.56257E-14 -14.2498 0.51424E-14 -14.2888 0.91409E+00 -0.0390 38 FeO,aq 0.14736E-07 -7.8316 0.14736E-07 -7.8316 0.10000E+01 0.0000 39 FeOH+ 0.75721E-08 -8.1208 0.69216E-08 -8.1598 0.91409E+00 -0.0390 40 HFeO2- 0.67227E-05 -5.1725 0.61439E-05 -5.2116 0.91390E+00 -0.0391 41 FeO+ 0.16174E-17 -17.7912 0.14785E-17 -17.8302 0.91409E+00 -0.0390 43 FeO2- 0.11812E-10 -10.9277 0.10795E-10 -10.9668 0.91390E+00 -0.0391 44 HFeO2,aq 0.16437E-12 -12.7842 0.16437E-12 -12.7842 0.10000E+01 0.0000 45 H2,aq 0.35313E-02 -2.4521 0.35298E-02 -2.4522 0.99958E+00 -0.0002 48 MgCl+ 0.43706E-10 -10.3595 0.39951E-10 -10.3985 0.91409E+00 -0.0390 49 MgOH+ 0.23661E-06 -6.6260 0.21628E-06 -6.6650 0.91409E+00 -0.0390 50 NaCl,aq 0.44487E-08 -8.3518 0.44487E-08 -8.3518 0.10000E+01 0.0000 51 NaOH,aq 0.31951E-06 -6.4955 0.31951E-06 -6.4955 0.10000E+01 0.0000 53 OH- 0.29282E-02 -2.5334 0.26758E-02 -2.5726 0.91380E+00 -0.0392 56 H2S,aq 0.25650E-09 -9.5909 0.25639E-09 -9.5911 0.99958E+00 -0.0002 Charge balance for all species = -.3729E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4161667E-11 -.3875801E-02 -.3906085E+01 0.0000 2 H2O 0.1000000E+01 0.5551478E+02 0.9999901E+06 0.0000 3 Cl- 0.1504304E-03 0.1505150E-03 0.5335538E+01 7.5572 4 SO4-- 0.1226759E-29 -.8959158E-03 -.8605232E+02 -7.2047 5 HCO3- 0.1452070E-23 0.1309596E-04 0.7989787E+00 -12.4581 6 HS- 0.7608511E-05 0.9035245E-03 0.2987762E+02 6.2612 7 H4SiO4 0.1036863E-08 0.4499065E-07 0.4323752E-02 -8.9843 8 Ca++ 0.1417566E-02 0.1461627E-02 0.5857173E+02 19.8574 9 Mg++ 0.5390534E-06 0.7757071E-06 0.1885663E-01 16.4372 10 Fe++ 0.7352207E-10 0.6745127E-05 0.3766479E+00 12.5721 11 Na+ 0.2124853E-03 0.2128098E-03 0.4891841E+01 7.7072 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3389988E+00 -.3868118E-02 -.3351307E+00 0.0000000E+00 2 H2O 0.5547992E+02 0.5540473E+02 0.7518581E-01 0.0000000E+00 3 Cl- 0.1502166E-03 0.1502166E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3087239E-03 -.8941398E-03 0.1202864E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1780344E-03 0.9017335E-03 -.1079768E-02 0.0000000E+00 7 H4SiO4 0.9863617E-01 0.4490146E-07 0.9863612E-01 0.0000000E+00 8 Ca++ 0.1458729E-02 0.1458729E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1536717E+00 0.7741694E-06 0.1536709E+00 0.0000000E+00 10 Fe++ 0.1456419E-01 0.6731756E-05 0.1455746E-01 0.0000000E+00 11 Na+ 0.2123879E-03 0.2123879E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2429E-16 Mass of aqueous solution: 0.998143E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 13.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.5717E-02 -2.243 0.3335 -0.477 2.205 0.1408 lizardite 0.4932E-01 -1.307 13.67 1.136 90.36 5.250 magnetite 0.4811E-02 -2.318 1.114 0.047 7.365 0.2142 troilite-low 0.1231E-03 -3.910 0.1082E-01 -1.966 0.7154E-01 0.2238E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 15.124557 g Volume = 5.607518 cm3 Porosity: 12.3771% V(tot) - V(min): 0.79208E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 13.4990000 g log = 1.1303 Original solution: 999.9993000 g Original solution / Rock added: 74.08 (Water/Rock Ratio), log = 1.8697 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.5763 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7705E-02 0.8790 0.3099E-01 0.3526E-01 CO2,gas 0.6901E-28 1.0413 0.3288E-27 0.3158E-27 CH4,gas 0.2240E-02 1.0685 0.1095E-01 0.1025E-01 H2,gas 0.9901E+00 1.0030 0.4544E+01 0.4531E+01 H2S,gas 0.4794E-09 0.9690 0.2126E-08 0.2194E-08 S2,gas 0.1862E-44 1.0000 0.8523E-44 0.8523E-44 CO,gas 0.1015E-30 1.0000 0.4647E-30 0.4647E-30 SO3,gas 0.3828E-77 1.0000 0.1752E-76 0.1752E-76 O2,gas 0.1540E-18 1.0000 0.7048E-18 0.7048E-18 SO2,gas 0.2426E-47 1.0000 0.1110E-46 0.1110E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.30 -28.48 -9.494 0.38859E+05 -27.483 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40389E+04 -1.960 4 H2,gas 9.42 9.08 -0.34 -0.196 0.46730E+03 0.657 5 H2S,gas -6.90 -16.58 -9.67 -4.836 0.13196E+05 -8.672 6 S2,gas -6.24 -51.31 -45.07 -6.934 0.61488E+05 -44.069 7 CO,gas 5.11 -26.22 -31.33 -9.641 0.42747E+05 -30.333 8 SO3,gas 24.88 -52.88 -77.76 -19.439 0.10608E+06 -76.757 9 O2,gas 66.26 -18.15 -84.41 -56.273 0.11516E+06 -83.410 10 SO2,gas 4.15 -43.80 -47.95 -12.788 0.65424E+05 -46.955 11 HCl,gas 7.30 -15.28 -22.58 -11.292 0.30810E+05 -22.583 17 andradite 51.87 48.69 -3.18 -0.165 0.43400E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.33 -3.35 -0.335 0.45755E+04 36 hedenbergite 19.24 14.46 -4.78 -0.478 0.65211E+04 42 fayalite 19.91 16.16 -3.75 -0.536 0.51174E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.75 -2.82 -0.235 0.38521E+04 49 hematite 18.00 16.07 -1.93 -0.234 0.26368E+04 50 iron 24.46 21.65 -2.81 -0.591 0.38298E+04 59 magnesioferrite 36.36 32.51 -3.86 -0.315 0.52619E+04 62 monticellite 32.00 27.31 -4.69 -0.669 0.63920E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.57 -3.20 -0.800 0.43634E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.64 -0.234 0.86758E+03 91 walstromite 14.76 10.87 -3.88 -0.777 0.52993E+04 92 wollastonite 13.43 10.87 -2.56 -0.512 0.34903E+04 93 pseudo-wollastonite 14.17 10.87 -3.30 -0.660 0.45012E+04 94 akaganeite 10.87 8.03 -2.84 -0.613 0.38695E+04 102 portlandite 22.80 19.86 -2.95 -0.589 0.40205E+04 103 tobermorite 11.34 7.56 -3.78 -1.032 0.51588E+04 106 ferrous-oxide 13.53 12.57 -0.96 -0.241 0.13128E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 13.4990000 g New total amount of reactant added: 14.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3730E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 14.4990000 Water: Moles liquid = 0.5539E+02 kg liquid = 0.9979E+00 Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 0.9999 Stoichiometric ionic strength = .1902037E-02 Osmotic coef. = 0.9670 True ionic strength = .4824900E-02 Chg. balance for total moles = -.3730E-13 Max. difference allowed = 0.1511E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.38995E-11 -11.4090 0.35633E-11 -11.4482 0.91378E+00 -0.0392 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.15136E-03 -3.8200 0.13801E-03 -3.8601 0.91184E+00 -0.0401 4 SO4-- 0.10240E-29 -29.9897 0.74997E-30 -30.1250 0.73242E+00 -0.1352 5 HCO3- 0.11544E-23 -23.9376 0.10529E-23 -23.9776 0.91202E+00 -0.0400 6 HS- 0.79550E-05 -5.0994 0.72538E-05 -5.1394 0.91185E+00 -0.0401 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.15189E-02 -2.8185 0.11108E-02 -2.9544 0.73129E+00 -0.1359 9 Mg++ 0.47549E-06 -6.3229 0.34746E-06 -6.4591 0.73074E+00 -0.1362 10 Fe++ 0.66487E-10 -10.1773 0.48593E-10 -10.3134 0.73087E+00 -0.1362 11 Na+ 0.21637E-03 -3.6648 0.19728E-03 -3.7049 0.91175E+00 -0.0401 12 HSiO3- 0.46070E-07 -7.3366 0.42008E-07 -7.3767 0.91184E+00 -0.0401 13 Ca(HSiO3)+ 0.52241E-09 -9.2820 0.47646E-09 -9.3220 0.91204E+00 -0.0400 14 Mg(HSiO3)+ 0.29060E-12 -12.5367 0.26504E-12 -12.5767 0.91204E+00 -0.0400 15 NaHSiO3,aq 0.56010E-09 -9.2517 0.56010E-09 -9.2517 0.10000E+01 0.0000 16 CH4,aq 0.13098E-04 -4.8828 0.13092E-04 -4.8830 0.99956E+00 -0.0002 17 C2H6,aq 0.29040E-19 -19.5370 0.29028E-19 -19.5372 0.99956E+00 -0.0002 26 CaCl+ 0.85574E-07 -7.0677 0.78047E-07 -7.1076 0.91204E+00 -0.0400 27 CaCl2,aq 0.47767E-11 -11.3209 0.47767E-11 -11.3209 0.10000E+01 0.0000 28 CaOH+ 0.50066E-04 -4.3005 0.45663E-04 -4.3404 0.91204E+00 -0.0400 30 HCl,aq 0.96452E-16 -16.0157 0.96452E-16 -16.0157 0.10000E+01 0.0000 35 FeCl+ 0.50734E-14 -14.2947 0.46271E-14 -14.3347 0.91204E+00 -0.0400 38 FeO,aq 0.15108E-07 -7.8208 0.15108E-07 -7.8208 0.10000E+01 0.0000 39 FeOH+ 0.72749E-08 -8.1382 0.66350E-08 -8.1782 0.91204E+00 -0.0400 40 HFeO2- 0.73879E-05 -5.1315 0.67366E-05 -5.1716 0.91184E+00 -0.0401 41 FeO+ 0.14970E-17 -17.8248 0.13653E-17 -17.8648 0.91204E+00 -0.0400 43 FeO2- 0.12505E-10 -10.9029 0.11402E-10 -10.9430 0.91184E+00 -0.0401 44 HFeO2,aq 0.16233E-12 -12.7896 0.16233E-12 -12.7896 0.10000E+01 0.0000 45 H2,aq 0.38054E-02 -2.4196 0.38037E-02 -2.4198 0.99956E+00 -0.0002 48 MgCl+ 0.38445E-10 -10.4152 0.35064E-10 -10.4551 0.91204E+00 -0.0400 49 MgOH+ 0.22173E-06 -6.6542 0.20223E-06 -6.6942 0.91204E+00 -0.0400 50 NaCl,aq 0.45375E-08 -8.3432 0.45375E-08 -8.3432 0.10000E+01 0.0000 51 NaOH,aq 0.34719E-06 -6.4594 0.34719E-06 -6.4594 0.10000E+01 0.0000 53 OH- 0.31388E-02 -2.5032 0.28617E-02 -2.5434 0.91174E+00 -0.0401 56 H2S,aq 0.25019E-09 -9.6017 0.25008E-09 -9.6019 0.99956E+00 -0.0002 Charge balance for all species = -.3740E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3899506E-11 -.4163004E-02 -.4195496E+01 0.0000 2 H2O 0.1000000E+01 0.5551527E+02 0.9999902E+06 0.0000 3 Cl- 0.1513557E-03 0.1514459E-03 0.5368490E+01 7.5881 4 SO4-- 0.1023954E-29 -.9644450E-03 -.9263371E+02 -7.2287 5 HCO3- 0.1154430E-23 0.1309788E-04 0.7990887E+00 -12.5295 6 HS- 0.7954962E-05 0.9724002E-03 0.3215491E+02 6.3087 7 H4SiO4 0.1036850E-08 0.4818924E-07 0.4631107E-02 -8.9843 8 Ca++ 0.1518907E-02 0.1569059E-02 0.6287631E+02 19.9419 9 Mg++ 0.4754892E-06 0.6972596E-06 0.1694950E-01 16.4372 10 Fe++ 0.6648743E-10 0.7410396E-05 0.4137929E+00 12.5829 11 Na+ 0.2163725E-03 0.2167248E-03 0.4981792E+01 7.7432 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3641127E+00 -.4154143E-02 -.3599585E+00 0.0000000E+00 2 H2O 0.5547787E+02 0.5539711E+02 0.8075732E-01 0.0000000E+00 3 Cl- 0.1511235E-03 0.1511235E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3297047E-03 -.9623922E-03 0.1292097E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1912231E-03 0.9703305E-03 -.1161554E-02 0.0000000E+00 7 H4SiO4 0.1059431E+00 0.4808667E-07 0.1059430E+00 0.0000000E+00 8 Ca++ 0.1565719E-02 0.1565719E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1650556E+00 0.6957755E-06 0.1650549E+00 0.0000000E+00 10 Fe++ 0.1564310E-01 0.7394623E-05 0.1563571E-01 0.0000000E+00 11 Na+ 0.2162635E-03 0.2162635E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.998005E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 14.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6140E-02 -2.212 0.3582 -0.446 2.205 0.1513 lizardite 0.5297E-01 -1.276 14.68 1.167 90.36 5.639 magnetite 0.5168E-02 -2.287 1.196 0.078 7.365 0.2301 troilite-low 0.1305E-03 -3.884 0.1148E-01 -1.940 0.7064E-01 0.2373E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 16.244954 g Volume = 6.022916 cm3 Porosity: 11.4225% V(tot) - V(min): 0.77668E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 14.4990000 g log = 1.1613 Original solution: 999.9993000 g Original solution / Rock added: 68.97 (Water/Rock Ratio), log = 1.8387 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.9270 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7230E-02 0.8701 0.3099E-01 0.3562E-01 CO2,gas 0.4734E-28 1.0458 0.2439E-27 0.2332E-27 CH4,gas 0.2069E-02 1.0748 0.1096E-01 0.1019E-01 H2,gas 0.9907E+00 1.0032 0.4897E+01 0.4881E+01 H2S,gas 0.4354E-09 0.9666 0.2074E-08 0.2145E-08 S2,gas 0.1417E-44 1.0000 0.6983E-44 0.6983E-44 CO,gas 0.7538E-31 1.0000 0.3714E-30 0.3714E-30 SO3,gas 0.2572E-77 1.0000 0.1267E-76 0.1267E-76 O2,gas 0.1232E-18 1.0000 0.6070E-18 0.6070E-18 SO2,gas 0.1756E-47 1.0000 0.8654E-47 0.8654E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.43 -28.61 -9.538 0.39036E+05 -27.613 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40388E+04 -1.960 4 H2,gas 9.42 9.11 -0.31 -0.177 0.42302E+03 0.690 5 H2S,gas -6.90 -16.59 -9.68 -4.842 0.13211E+05 -8.683 6 S2,gas -6.24 -51.39 -45.16 -6.947 0.61606E+05 -44.156 7 CO,gas 5.11 -26.32 -31.43 -9.671 0.42880E+05 -30.430 8 SO3,gas 24.88 -53.02 -77.90 -19.474 0.10627E+06 -76.897 9 O2,gas 66.26 -18.22 -84.47 -56.317 0.11525E+06 -83.475 10 SO2,gas 4.15 -43.91 -48.06 -12.817 0.65571E+05 -47.063 11 HCl,gas 7.30 -15.31 -22.61 -11.305 0.30848E+05 -22.611 17 andradite 51.87 48.93 -2.94 -0.153 0.40089E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.41 -3.27 -0.327 0.44602E+04 36 hedenbergite 19.24 14.56 -4.68 -0.468 0.63911E+04 42 fayalite 19.91 16.18 -3.73 -0.533 0.50879E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.78 -2.79 -0.233 0.38078E+04 49 hematite 18.00 16.06 -1.94 -0.236 0.26516E+04 50 iron 24.46 21.69 -2.76 -0.582 0.37708E+04 59 magnesioferrite 36.36 32.49 -3.87 -0.316 0.52767E+04 62 monticellite 32.00 27.39 -4.60 -0.657 0.62768E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.58 -3.19 -0.797 0.43486E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.64 -0.236 0.87492E+03 91 walstromite 14.76 10.96 -3.80 -0.760 0.51841E+04 92 wollastonite 13.43 10.96 -2.47 -0.495 0.33750E+04 93 pseudo-wollastonite 14.17 10.96 -3.21 -0.643 0.43860E+04 94 akaganeite 10.87 8.03 -2.84 -0.614 0.38769E+04 102 portlandite 22.80 19.94 -2.86 -0.572 0.39053E+04 103 tobermorite 11.34 7.63 -3.71 -1.013 0.50628E+04 106 ferrous-oxide 13.53 12.58 -0.95 -0.238 0.12981E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 14.4990000 g New total amount of reactant added: 15.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3728E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 15.4990000 Water: Moles liquid = 0.5538E+02 kg liquid = 0.9977E+00 Moles total = 0.5548E+02 kg total = 0.9994E+00 Activity = 0.9999 Stoichiometric ionic strength = .2017934E-02 Osmotic coef. = 0.9662 True ionic strength = .5138149E-02 Chg. balance for total moles = -.3728E-13 Max. difference allowed = 0.1520E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.36700E-11 -11.4353 0.33467E-11 -11.4754 0.91192E+00 -0.0400 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.15228E-03 -3.8174 0.13856E-03 -3.8584 0.90986E+00 -0.0410 4 SO4-- 0.86596E-30 -30.0625 0.62893E-30 -30.2014 0.72628E+00 -0.1389 5 HCO3- 0.93274E-24 -24.0302 0.84885E-24 -24.0712 0.91006E+00 -0.0409 6 HS- 0.82934E-05 -5.0813 0.75460E-05 -5.1223 0.90988E+00 -0.0410 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.16199E-02 -2.7905 0.11746E-02 -2.9301 0.72510E+00 -0.1396 9 Mg++ 0.42306E-06 -6.3736 0.30652E-06 -6.5135 0.72452E+00 -0.1400 10 Fe++ 0.60543E-10 -10.2179 0.43873E-10 -10.3578 0.72465E+00 -0.1399 11 Na+ 0.22026E-03 -3.6571 0.20039E-03 -3.6981 0.90977E+00 -0.0411 12 HSiO3- 0.49156E-07 -7.3084 0.44726E-07 -7.3494 0.90986E+00 -0.0410 13 Ca(HSiO3)+ 0.58944E-09 -9.2296 0.53644E-09 -9.2705 0.91008E+00 -0.0409 14 Mg(HSiO3)+ 0.27353E-12 -12.5630 0.24893E-12 -12.6039 0.91008E+00 -0.0409 15 NaHSiO3,aq 0.60573E-09 -9.2177 0.60573E-09 -9.2177 0.10000E+01 0.0000 16 CH4,aq 0.13100E-04 -4.8827 0.13094E-04 -4.8829 0.99953E+00 -0.0002 17 C2H6,aq 0.27097E-19 -19.5671 0.27084E-19 -19.5673 0.99953E+00 -0.0002 26 CaCl+ 0.91045E-07 -7.0407 0.82858E-07 -7.0817 0.91008E+00 -0.0409 27 CaCl2,aq 0.50911E-11 -11.2932 0.50911E-11 -11.2932 0.10000E+01 0.0000 28 CaOH+ 0.56491E-04 -4.2480 0.51411E-04 -4.2889 0.91008E+00 -0.0409 30 HCl,aq 0.90948E-16 -16.0412 0.90948E-16 -16.0412 0.10000E+01 0.0000 35 FeCl+ 0.46085E-14 -14.3364 0.41941E-14 -14.3774 0.91008E+00 -0.0409 38 FeO,aq 0.15463E-07 -7.8107 0.15463E-07 -7.8107 0.10000E+01 0.0000 39 FeOH+ 0.70082E-08 -8.1544 0.63780E-08 -8.1953 0.91008E+00 -0.0409 40 HFeO2- 0.80678E-05 -5.0932 0.73406E-05 -5.1343 0.90986E+00 -0.0410 41 FeO+ 0.13928E-17 -17.8561 0.12676E-17 -17.8970 0.91008E+00 -0.0409 43 FeO2- 0.13189E-10 -10.8798 0.12000E-10 -10.9208 0.90986E+00 -0.0410 44 HFeO2,aq 0.16046E-12 -12.7946 0.16046E-12 -12.7946 0.10000E+01 0.0000 45 H2,aq 0.40796E-02 -2.3894 0.40777E-02 -2.3896 0.99953E+00 -0.0002 48 MgCl+ 0.34122E-10 -10.4670 0.31054E-10 -10.5079 0.91008E+00 -0.0409 49 MgOH+ 0.20871E-06 -6.6805 0.18994E-06 -6.7214 0.91008E+00 -0.0409 50 NaCl,aq 0.46271E-08 -8.3347 0.46271E-08 -8.3347 0.10000E+01 0.0000 51 NaOH,aq 0.37547E-06 -6.4254 0.37547E-06 -6.4254 0.10000E+01 0.0000 53 OH- 0.33491E-02 -2.4751 0.30469E-02 -2.5161 0.90976E+00 -0.0411 56 H2S,aq 0.24447E-09 -9.6118 0.24435E-09 -9.6120 0.99953E+00 -0.0002 Charge balance for all species = -.3739E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3670015E-11 -.4450353E-02 -.4485048E+01 0.0000 2 H2O 0.1000000E+01 0.5551577E+02 0.9999903E+06 0.0000 3 Cl- 0.1522813E-03 0.1523770E-03 0.5401451E+01 7.6170 4 SO4-- 0.8659611E-30 -.1032992E-02 -.9921674E+02 -7.2506 5 HCO3- 0.9327412E-24 0.1309980E-04 0.7991988E+00 -12.5958 6 HS- 0.8293439E-05 0.1041286E-02 0.3443250E+02 6.3531 7 H4SiO4 0.1036837E-08 0.5138855E-07 0.4938525E-02 -8.9843 8 Ca++ 0.1619940E-02 0.1676523E-02 0.6718208E+02 20.0206 9 Mg++ 0.4230626E-06 0.6318047E-06 0.1535824E-01 16.4372 10 Fe++ 0.6054330E-10 0.8090382E-05 0.4517591E+00 12.5929 11 Na+ 0.2202603E-03 0.2206410E-03 0.5071768E+01 7.7772 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3892265E+00 -.4440230E-02 -.3847863E+00 0.0000000E+00 2 H2O 0.5547582E+02 0.5538949E+02 0.8632878E-01 0.0000000E+00 3 Cl- 0.1520304E-03 0.1520304E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3506855E-03 -.1030643E-02 0.1381328E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2044119E-03 0.1038918E-02 -.1243329E-02 0.0000000E+00 7 H4SiO4 0.1132500E+00 0.5127166E-07 0.1132500E+00 0.0000000E+00 8 Ca++ 0.1672709E-02 0.1672709E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1764395E+00 0.6303676E-06 0.1764389E+00 0.0000000E+00 10 Fe++ 0.1672201E-01 0.8071980E-05 0.1671394E-01 0.0000000E+00 11 Na+ 0.2201391E-03 0.2201391E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2082E-16 Mass of aqueous solution: 0.997868E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 15.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6564E-02 -2.183 0.3829 -0.417 2.205 0.1617 lizardite 0.5662E-01 -1.247 15.69 1.196 90.36 6.028 magnetite 0.5525E-02 -2.258 1.279 0.107 7.366 0.2460 troilite-low 0.1380E-03 -3.860 0.1213E-01 -1.916 0.6986E-01 0.2509E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 17.365351 g Volume = 6.438313 cm3 Porosity: 10.5740% V(tot) - V(min): 0.76129E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 15.4990000 g log = 1.1903 Original solution: 999.9993000 g Original solution / Rock added: 64.52 (Water/Rock Ratio), log = 1.8097 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.2777 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6819E-02 0.8611 0.3099E-01 0.3599E-01 CO2,gas 0.3332E-28 1.0504 0.1847E-27 0.1758E-27 CH4,gas 0.1920E-02 1.0813 0.1096E-01 0.1013E-01 H2,gas 0.9913E+00 1.0035 0.5250E+01 0.5232E+01 H2S,gas 0.3981E-09 0.9643 0.2026E-08 0.2101E-08 S2,gas 0.1099E-44 1.0000 0.5801E-44 0.5801E-44 CO,gas 0.5712E-31 1.0000 0.3015E-30 0.3015E-30 SO3,gas 0.1776E-77 1.0000 0.9374E-77 0.9374E-77 O2,gas 0.1001E-18 1.0000 0.5281E-18 0.5281E-18 SO2,gas 0.1300E-47 1.0000 0.6863E-47 0.6863E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.55 -28.73 -9.578 0.39201E+05 -27.734 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40387E+04 -1.960 4 H2,gas 9.42 9.14 -0.28 -0.160 0.38181E+03 0.720 5 H2S,gas -6.90 -16.60 -9.69 -4.847 0.13224E+05 -8.693 6 S2,gas -6.24 -51.47 -45.24 -6.959 0.61715E+05 -44.236 7 CO,gas 5.11 -26.41 -31.52 -9.699 0.43003E+05 -30.521 8 SO3,gas 24.88 -53.15 -78.03 -19.507 0.10645E+06 -77.028 9 O2,gas 66.26 -18.28 -84.54 -56.357 0.11533E+06 -83.535 10 SO2,gas 4.15 -44.01 -48.16 -12.844 0.65709E+05 -47.163 11 HCl,gas 7.30 -15.33 -22.64 -11.318 0.30883E+05 -22.636 17 andradite 51.87 49.16 -2.71 -0.141 0.37005E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.49 -3.19 -0.319 0.43528E+04 36 hedenbergite 19.24 14.65 -4.60 -0.460 0.62699E+04 42 fayalite 19.91 16.20 -3.71 -0.530 0.50604E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.81 -2.76 -0.230 0.37666E+04 49 hematite 18.00 16.05 -1.95 -0.237 0.26653E+04 50 iron 24.46 21.73 -2.72 -0.573 0.37158E+04 59 magnesioferrite 36.36 32.48 -3.88 -0.317 0.52904E+04 62 monticellite 32.00 27.47 -4.52 -0.646 0.61694E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.59 -3.18 -0.794 0.43349E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.65 -0.238 0.88174E+03 91 walstromite 14.76 11.04 -3.72 -0.744 0.50767E+04 92 wollastonite 13.43 11.04 -2.40 -0.479 0.32676E+04 93 pseudo-wollastonite 14.17 11.04 -3.14 -0.627 0.42786E+04 94 akaganeite 10.87 8.02 -2.85 -0.616 0.38838E+04 102 portlandite 22.80 20.02 -2.78 -0.557 0.37979E+04 103 tobermorite 11.34 7.69 -3.65 -0.995 0.49733E+04 106 ferrous-oxide 13.53 12.59 -0.94 -0.235 0.12844E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 15.4990000 g New total amount of reactant added: 16.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3737E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 16.4990000 Water: Moles liquid = 0.5537E+02 kg liquid = 0.9976E+00 Moles total = 0.5547E+02 kg total = 0.9994E+00 Activity = 0.9999 Stoichiometric ionic strength = .2133909E-02 Osmotic coef. = 0.9655 True ionic strength = .5450858E-02 Chg. balance for total moles = -.3737E-13 Max. difference allowed = 0.1529E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.34674E-11 -11.4600 0.31558E-11 -11.5009 0.91013E+00 -0.0409 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.15321E-03 -3.8147 0.13911E-03 -3.8566 0.90797E+00 -0.0419 4 SO4-- 0.74070E-30 -30.1304 0.53361E-30 -30.2728 0.72042E+00 -0.1424 5 HCO3- 0.76426E-24 -24.1168 0.69408E-24 -24.1586 0.90817E+00 -0.0418 6 HS- 0.86246E-05 -5.0643 0.78310E-05 -5.1062 0.90799E+00 -0.0419 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.17207E-02 -2.7643 0.12375E-02 -2.9075 0.71918E+00 -0.1432 9 Mg++ 0.37928E-06 -6.4210 0.27254E-06 -6.5646 0.71858E+00 -0.1435 10 Fe++ 0.55466E-10 -10.2560 0.39864E-10 -10.3994 0.71871E+00 -0.1434 11 Na+ 0.22415E-03 -3.6495 0.20350E-03 -3.6914 0.90787E+00 -0.0420 12 HSiO3- 0.52239E-07 -7.2820 0.47432E-07 -7.3239 0.90797E+00 -0.0419 13 Ca(HSiO3)+ 0.65993E-09 -9.1805 0.59934E-09 -9.2223 0.90819E+00 -0.0418 14 Mg(HSiO3)+ 0.25846E-12 -12.5876 0.23473E-12 -12.6294 0.90819E+00 -0.0418 15 NaHSiO3,aq 0.65235E-09 -9.1855 0.65235E-09 -9.1855 0.10000E+01 0.0000 16 CH4,aq 0.13102E-04 -4.8827 0.13095E-04 -4.8829 0.99950E+00 -0.0002 17 C2H6,aq 0.25397E-19 -19.5952 0.25385E-19 -19.5954 0.99950E+00 -0.0002 26 CaCl+ 0.96500E-07 -7.0155 0.87641E-07 -7.0573 0.90819E+00 -0.0418 27 CaCl2,aq 0.54064E-11 -11.2671 0.54064E-11 -11.2671 0.10000E+01 0.0000 28 CaOH+ 0.63246E-04 -4.1990 0.57440E-04 -4.2408 0.90819E+00 -0.0418 30 HCl,aq 0.86100E-16 -16.0650 0.86100E-16 -16.0650 0.10000E+01 0.0000 35 FeCl+ 0.42128E-14 -14.3754 0.38261E-14 -14.4172 0.90819E+00 -0.0418 38 FeO,aq 0.15801E-07 -7.8013 0.15801E-07 -7.8013 0.10000E+01 0.0000 39 FeOH+ 0.67672E-08 -8.1696 0.61459E-08 -8.2114 0.90819E+00 -0.0418 40 HFeO2- 0.87618E-05 -5.0574 0.79554E-05 -5.0993 0.90797E+00 -0.0419 41 FeO+ 0.13019E-17 -17.8854 0.11824E-17 -17.9273 0.90819E+00 -0.0418 43 FeO2- 0.13865E-10 -10.8581 0.12589E-10 -10.9000 0.90797E+00 -0.0419 44 HFeO2,aq 0.15873E-12 -12.7993 0.15873E-12 -12.7993 0.10000E+01 0.0000 45 H2,aq 0.43538E-02 -2.3611 0.43517E-02 -2.3613 0.99950E+00 -0.0002 48 MgCl+ 0.30524E-10 -10.5154 0.27721E-10 -10.5572 0.90819E+00 -0.0418 49 MgOH+ 0.19721E-06 -6.7051 0.17910E-06 -6.7469 0.90819E+00 -0.0418 50 NaCl,aq 0.47177E-08 -8.3263 0.47177E-08 -8.3263 0.10000E+01 0.0000 51 NaOH,aq 0.40437E-06 -6.3932 0.40437E-06 -6.3932 0.10000E+01 0.0000 53 OH- 0.35592E-02 -2.4487 0.32312E-02 -2.4906 0.90786E+00 -0.0420 56 H2S,aq 0.23923E-09 -9.6212 0.23911E-09 -9.6214 0.99950E+00 -0.0002 Charge balance for all species = -.3757E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3467402E-11 -.4737839E-02 -.4774734E+01 0.0000 2 H2O 0.1000000E+01 0.5551626E+02 0.9999905E+06 0.0000 3 Cl- 0.1532072E-03 0.1533085E-03 0.5434421E+01 7.6442 4 SO4-- 0.7406992E-30 -.1101558E-02 -.1058014E+03 -7.2710 5 HCO3- 0.7642634E-24 0.1310172E-04 0.7993089E+00 -12.6577 6 HS- 0.8624561E-05 0.1110183E-02 0.3671041E+02 6.3947 7 H4SiO4 0.1036824E-08 0.5458852E-07 0.5246003E-02 -8.9843 8 Ca++ 0.1720675E-02 0.1784018E-02 0.7148904E+02 20.0943 9 Mg++ 0.3792752E-06 0.5765150E-06 0.1401411E-01 16.4372 10 Fe++ 0.5546583E-10 0.8784396E-05 0.4905078E+00 12.6024 11 Na+ 0.2241486E-03 0.2245583E-03 0.5161769E+01 7.8095 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4143404E+00 -.4726370E-02 -.4096140E+00 0.0000000E+00 2 H2O 0.5547377E+02 0.5538187E+02 0.9190020E-01 0.0000000E+00 3 Cl- 0.1529373E-03 0.1529373E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3716662E-03 -.1098892E-02 0.1470558E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2176006E-03 0.1107495E-02 -.1325096E-02 0.0000000E+00 7 H4SiO4 0.1205569E+00 0.5445638E-07 0.1205569E+00 0.0000000E+00 8 Ca++ 0.1779699E-02 0.1779699E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1878234E+00 0.5751194E-06 0.1878229E+00 0.0000000E+00 10 Fe++ 0.1780092E-01 0.8763131E-05 0.1779216E-01 0.0000000E+00 11 Na+ 0.2240147E-03 0.2240147E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6245E-16 Mass of aqueous solution: 0.997730E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 16.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6988E-02 -2.156 0.4076 -0.390 2.205 0.1721 lizardite 0.6028E-01 -1.220 16.70 1.223 90.36 6.417 magnetite 0.5882E-02 -2.230 1.362 0.134 7.366 0.2619 troilite-low 0.1455E-03 -3.837 0.1279E-01 -1.893 0.6917E-01 0.2645E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 18.485745 g Volume = 6.853710 cm3 Porosity: 9.8149% V(tot) - V(min): 0.74589E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 16.4990000 g log = 1.2175 Original solution: 999.9993000 g Original solution / Rock added: 60.61 (Water/Rock Ratio), log = 1.7825 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.6282 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6461E-02 0.8523 0.3099E-01 0.3636E-01 CO2,gas 0.2398E-28 1.0553 0.1424E-27 0.1349E-27 CH4,gas 0.1790E-02 1.0880 0.1096E-01 0.1007E-01 H2,gas 0.9917E+00 1.0037 0.5602E+01 0.5582E+01 H2S,gas 0.3662E-09 0.9620 0.1983E-08 0.2061E-08 S2,gas 0.8666E-45 1.0000 0.4877E-44 0.4877E-44 CO,gas 0.4408E-31 1.0000 0.2481E-30 0.2481E-30 SO3,gas 0.1256E-77 1.0000 0.7071E-77 0.7071E-77 O2,gas 0.8239E-19 1.0000 0.4637E-18 0.4637E-18 SO2,gas 0.9818E-48 1.0000 0.5526E-47 0.5526E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.66 -28.85 -9.615 0.39355E+05 -27.846 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40387E+04 -1.960 4 H2,gas 9.42 9.17 -0.25 -0.144 0.34328E+03 0.748 5 H2S,gas -6.90 -16.61 -9.70 -4.851 0.13237E+05 -8.703 6 S2,gas -6.24 -51.55 -45.31 -6.971 0.61818E+05 -44.312 7 CO,gas 5.11 -26.49 -31.61 -9.725 0.43119E+05 -30.605 8 SO3,gas 24.88 -53.27 -78.15 -19.538 0.10662E+06 -77.150 9 O2,gas 66.26 -18.33 -84.59 -56.394 0.11541E+06 -83.592 10 SO2,gas 4.15 -44.11 -48.26 -12.869 0.65837E+05 -47.258 11 HCl,gas 7.30 -15.36 -22.66 -11.330 0.30915E+05 -22.660 17 andradite 51.87 49.37 -2.50 -0.130 0.34118E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.56 -3.12 -0.312 0.42523E+04 36 hedenbergite 19.24 14.73 -4.51 -0.451 0.61566E+04 42 fayalite 19.91 16.22 -3.69 -0.527 0.50348E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.84 -2.73 -0.228 0.37281E+04 49 hematite 18.00 16.04 -1.96 -0.238 0.26781E+04 50 iron 24.46 21.77 -2.69 -0.565 0.36644E+04 59 magnesioferrite 36.36 32.47 -3.89 -0.317 0.53032E+04 62 monticellite 32.00 27.55 -4.45 -0.635 0.60689E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.60 -3.17 -0.792 0.43220E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.65 -0.239 0.88813E+03 91 walstromite 14.76 11.11 -3.65 -0.729 0.49762E+04 92 wollastonite 13.43 11.11 -2.32 -0.464 0.31671E+04 93 pseudo-wollastonite 14.17 11.11 -3.06 -0.612 0.41781E+04 94 akaganeite 10.87 8.02 -2.85 -0.617 0.38902E+04 101 jennite 29.46 24.51 -4.94 -0.637 0.67432E+04 102 portlandite 22.80 20.09 -2.71 -0.542 0.36974E+04 103 tobermorite 11.34 7.75 -3.58 -0.978 0.48896E+04 106 ferrous-oxide 13.53 12.60 -0.93 -0.233 0.12715E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 16.4990000 g New total amount of reactant added: 17.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3740E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 17.4990000 Water: Moles liquid = 0.5537E+02 kg liquid = 0.9974E+00 Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999 Stoichiometric ionic strength = .2249958E-02 Osmotic coef. = 0.9647 True ionic strength = .5763036E-02 Chg. balance for total moles = -.3740E-13 Max. difference allowed = 0.1538E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.32872E-11 -11.4832 0.29861E-11 -11.5249 0.90841E+00 -0.0417 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.15413E-03 -3.8121 0.13967E-03 -3.8549 0.90614E+00 -0.0428 4 SO4-- 0.63986E-30 -30.1939 0.45738E-30 -30.3397 0.71481E+00 -0.1458 5 HCO3- 0.63396E-24 -24.1979 0.57459E-24 -24.2406 0.90635E+00 -0.0427 6 HS- 0.89489E-05 -5.0482 0.81091E-05 -5.0910 0.90616E+00 -0.0428 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.18211E-02 -2.7397 0.12994E-02 -2.8863 0.71352E+00 -0.1466 9 Mg++ 0.34230E-06 -6.4656 0.24402E-06 -6.6126 0.71290E+00 -0.1470 10 Fe++ 0.51087E-10 -10.2917 0.36427E-10 -10.4386 0.71304E+00 -0.1469 11 Na+ 0.22804E-03 -3.6420 0.20661E-03 -3.6848 0.90604E+00 -0.0429 12 HSiO3- 0.55318E-07 -7.2571 0.50126E-07 -7.2999 0.90614E+00 -0.0428 13 Ca(HSiO3)+ 0.73379E-09 -9.1344 0.66509E-09 -9.1771 0.90638E+00 -0.0427 14 Mg(HSiO3)+ 0.24505E-12 -12.6107 0.22211E-12 -12.6534 0.90638E+00 -0.0427 15 NaHSiO3,aq 0.69996E-09 -9.1549 0.69996E-09 -9.1549 0.10000E+01 0.0000 16 CH4,aq 0.13104E-04 -4.8826 0.13097E-04 -4.8828 0.99948E+00 -0.0002 17 C2H6,aq 0.23899E-19 -19.6216 0.23886E-19 -19.6219 0.99948E+00 -0.0002 26 CaCl+ 0.10194E-06 -6.9917 0.92397E-07 -7.0343 0.90638E+00 -0.0427 27 CaCl2,aq 0.57228E-11 -11.2424 0.57228E-11 -11.2424 0.10000E+01 0.0000 28 CaOH+ 0.70325E-04 -4.1529 0.63741E-04 -4.1956 0.90638E+00 -0.0427 30 HCl,aq 0.81798E-16 -16.0873 0.81798E-16 -16.0873 0.10000E+01 0.0000 35 FeCl+ 0.38728E-14 -14.4120 0.35102E-14 -14.4547 0.90638E+00 -0.0427 38 FeO,aq 0.16126E-07 -7.7925 0.16126E-07 -7.7925 0.10000E+01 0.0000 39 FeOH+ 0.65481E-08 -8.1839 0.59351E-08 -8.2266 0.90638E+00 -0.0427 40 HFeO2- 0.94691E-05 -5.0237 0.85803E-05 -5.0665 0.90614E+00 -0.0428 41 FeO+ 0.12218E-17 -17.9130 0.11075E-17 -17.9557 0.90638E+00 -0.0427 43 FeO2- 0.14534E-10 -10.8376 0.13170E-10 -10.8804 0.90614E+00 -0.0428 44 HFeO2,aq 0.15712E-12 -12.8038 0.15712E-12 -12.8038 0.10000E+01 0.0000 45 H2,aq 0.46282E-02 -2.3346 0.46257E-02 -2.3348 0.99948E+00 -0.0002 48 MgCl+ 0.27495E-10 -10.5608 0.24921E-10 -10.6034 0.90638E+00 -0.0427 49 MgOH+ 0.18698E-06 -6.7282 0.16948E-06 -6.7709 0.90638E+00 -0.0427 50 NaCl,aq 0.48091E-08 -8.3179 0.48091E-08 -8.3179 0.10000E+01 0.0000 51 NaOH,aq 0.43388E-06 -6.3626 0.43388E-06 -6.3626 0.10000E+01 0.0000 53 OH- 0.37690E-02 -2.4238 0.34148E-02 -2.4666 0.90603E+00 -0.0429 56 H2S,aq 0.23441E-09 -9.6300 0.23429E-09 -9.6302 0.99948E+00 -0.0002 Charge balance for all species = -.3748E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3287167E-11 -.5025458E-02 -.5064548E+01 0.0000 2 H2O 0.1000000E+01 0.5551675E+02 0.9999906E+06 0.0000 3 Cl- 0.1541334E-03 0.1542402E-03 0.5467400E+01 7.6700 4 SO4-- 0.6398623E-30 -.1170142E-02 -.1123877E+03 -7.2899 5 HCO3- 0.6339570E-24 0.1310364E-04 0.7994190E+00 -12.7157 6 HS- 0.8948870E-05 0.1179091E-02 0.3898866E+02 6.4339 7 H4SiO4 0.1036811E-08 0.5778914E-07 0.5553536E-02 -8.9843 8 Ca++ 0.1821117E-02 0.1891545E-02 0.7579718E+02 20.1635 9 Mg++ 0.3422967E-06 0.5293049E-06 0.1286640E-01 16.4372 10 Fe++ 0.5108698E-10 0.9491817E-05 0.5300045E+00 12.6112 11 Na+ 0.2280374E-03 0.2284768E-03 0.5251794E+01 7.8400 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4394542E+00 -.5012558E-02 -.4344417E+00 0.0000000E+00 2 H2O 0.5547172E+02 0.5537424E+02 0.9747159E-01 0.0000000E+00 3 Cl- 0.1538443E-03 0.1538443E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3926470E-03 -.1167139E-02 0.1559786E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2307893E-03 0.1176065E-02 -.1406854E-02 0.0000000E+00 7 H4SiO4 0.1278639E+00 0.5764080E-07 0.1278638E+00 0.0000000E+00 8 Ca++ 0.1886689E-02 0.1886689E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1992074E+00 0.5279462E-06 0.1992068E+00 0.0000000E+00 10 Fe++ 0.1887983E-01 0.9467453E-05 0.1887036E-01 0.0000000E+00 11 Na+ 0.2278903E-03 0.2278903E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-16 Mass of aqueous solution: 0.997593E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 17.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7411E-02 -2.130 0.4323 -0.364 2.205 0.1826 lizardite 0.6393E-01 -1.194 17.72 1.248 90.36 6.806 magnetite 0.6239E-02 -2.205 1.444 0.160 7.367 0.2778 troilite-low 0.1529E-03 -3.816 0.1344E-01 -1.871 0.6857E-01 0.2780E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 19.606138 g Volume = 7.269107 cm3 Porosity: 9.1316% V(tot) - V(min): 0.73049E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 17.4990000 g log = 1.2430 Original solution: 999.9993000 g Original solution / Rock added: 57.15 (Water/Rock Ratio), log = 1.7570 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.9787 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6146E-02 0.8435 0.3099E-01 0.3674E-01 CO2,gas 0.1760E-28 1.0603 0.1115E-27 0.1052E-27 CH4,gas 0.1674E-02 1.0948 0.1096E-01 0.1001E-01 H2,gas 0.9922E+00 1.0039 0.5955E+01 0.5932E+01 H2S,gas 0.3386E-09 0.9597 0.1943E-08 0.2024E-08 S2,gas 0.6931E-45 1.0000 0.4144E-44 0.4144E-44 CO,gas 0.3455E-31 1.0000 0.2066E-30 0.2066E-30 SO3,gas 0.9077E-78 1.0000 0.5427E-77 0.5427E-77 O2,gas 0.6864E-19 1.0000 0.4104E-18 0.4104E-18 SO2,gas 0.7540E-48 1.0000 0.4508E-47 0.4508E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.77 -28.95 -9.651 0.39500E+05 -27.953 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40386E+04 -1.960 4 H2,gas 9.42 9.19 -0.23 -0.129 0.30709E+03 0.775 5 H2S,gas -6.90 -16.62 -9.71 -4.856 0.13249E+05 -8.712 6 S2,gas -6.24 -51.62 -45.38 -6.982 0.61915E+05 -44.383 7 CO,gas 5.11 -26.57 -31.68 -9.749 0.43227E+05 -30.685 8 SO3,gas 24.88 -53.39 -78.27 -19.566 0.10678E+06 -77.265 9 O2,gas 66.26 -18.39 -84.64 -56.430 0.11548E+06 -83.645 10 SO2,gas 4.15 -44.20 -48.35 -12.892 0.65958E+05 -47.346 11 HCl,gas 7.30 -15.38 -22.68 -11.341 0.30945E+05 -22.682 17 andradite 51.87 49.57 -2.30 -0.120 0.31406E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.63 -3.05 -0.305 0.41579E+04 36 hedenbergite 19.24 14.81 -4.43 -0.443 0.60501E+04 42 fayalite 19.91 16.24 -3.67 -0.525 0.50106E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.86 -2.71 -0.226 0.36919E+04 49 hematite 18.00 16.03 -1.97 -0.239 0.26902E+04 50 iron 24.46 21.80 -2.65 -0.558 0.36162E+04 59 magnesioferrite 36.36 32.47 -3.90 -0.318 0.53153E+04 62 monticellite 32.00 27.62 -4.38 -0.626 0.59744E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.61 -3.16 -0.790 0.43100E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.241 0.89412E+03 91 walstromite 14.76 11.18 -3.58 -0.716 0.48817E+04 92 wollastonite 13.43 11.18 -2.25 -0.450 0.30727E+04 93 pseudo-wollastonite 14.17 11.18 -2.99 -0.599 0.40836E+04 94 akaganeite 10.87 8.01 -2.86 -0.617 0.38962E+04 101 jennite 29.46 24.63 -4.83 -0.622 0.65858E+04 102 portlandite 22.80 20.16 -2.64 -0.528 0.36029E+04 103 tobermorite 11.34 7.81 -3.53 -0.962 0.48110E+04 106 ferrous-oxide 13.53 12.61 -0.92 -0.231 0.12594E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 17.4990000 g New total amount of reactant added: 18.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3744E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 18.4990000 Water: Moles liquid = 0.5536E+02 kg liquid = 0.9973E+00 Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999 Stoichiometric ionic strength = .2366077E-02 Osmotic coef. = 0.9640 True ionic strength = .6074693E-02 Chg. balance for total moles = -.3744E-13 Max. difference allowed = 0.1548E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.31258E-11 -11.5050 0.28343E-11 -11.5476 0.90676E+00 -0.0425 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.15506E-03 -3.8095 0.14023E-03 -3.8531 0.90438E+00 -0.0436 4 SO4-- 0.55760E-30 -30.2537 0.39558E-30 -30.4028 0.70943E+00 -0.1491 5 HCO3- 0.53161E-24 -24.2744 0.48089E-24 -24.3180 0.90460E+00 -0.0435 6 HS- 0.92668E-05 -5.0331 0.83809E-05 -5.0767 0.90440E+00 -0.0436 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.19213E-02 -2.7164 0.13604E-02 -2.8663 0.70809E+00 -0.1499 9 Mg++ 0.31076E-06 -6.5076 0.21985E-06 -6.6579 0.70745E+00 -0.1503 10 Fe++ 0.47278E-10 -10.3253 0.33454E-10 -10.4756 0.70759E+00 -0.1502 11 Na+ 0.23193E-03 -3.6346 0.20973E-03 -3.6783 0.90427E+00 -0.0437 12 HSiO3- 0.58394E-07 -7.2336 0.52810E-07 -7.2773 0.90438E+00 -0.0436 13 Ca(HSiO3)+ 0.81097E-09 -9.0910 0.73362E-09 -9.1345 0.90463E+00 -0.0435 14 Mg(HSiO3)+ 0.23305E-12 -12.6326 0.21082E-12 -12.6761 0.90463E+00 -0.0435 15 NaHSiO3,aq 0.74856E-09 -9.1258 0.74856E-09 -9.1258 0.10000E+01 0.0000 16 CH4,aq 0.13106E-04 -4.8825 0.13098E-04 -4.8828 0.99945E+00 -0.0002 17 C2H6,aq 0.22568E-19 -19.6465 0.22555E-19 -19.6468 0.99945E+00 -0.0002 26 CaCl+ 0.10737E-06 -6.9691 0.97129E-07 -7.0126 0.90463E+00 -0.0435 27 CaCl2,aq 0.60403E-11 -11.2189 0.60403E-11 -11.2189 0.10000E+01 0.0000 28 CaOH+ 0.77722E-04 -4.1095 0.70309E-04 -4.1530 0.90463E+00 -0.0435 30 HCl,aq 0.77955E-16 -16.1082 0.77955E-16 -16.1082 0.10000E+01 0.0000 35 FeCl+ 0.35781E-14 -14.4464 0.32368E-14 -14.4899 0.90463E+00 -0.0435 38 FeO,aq 0.16439E-07 -7.7841 0.16439E-07 -7.7841 0.10000E+01 0.0000 39 FeOH+ 0.63480E-08 -8.1974 0.57425E-08 -8.2409 0.90463E+00 -0.0435 40 HFeO2- 0.10189E-04 -4.9919 0.92150E-05 -5.0355 0.90438E+00 -0.0436 41 FeO+ 0.11509E-17 -17.9390 0.10411E-17 -17.9825 0.90463E+00 -0.0435 43 FeO2- 0.15195E-10 -10.8183 0.13742E-10 -10.8619 0.90438E+00 -0.0436 44 HFeO2,aq 0.15562E-12 -12.8079 0.15562E-12 -12.8079 0.10000E+01 0.0000 45 H2,aq 0.49026E-02 -2.3096 0.48999E-02 -2.3098 0.99945E+00 -0.0002 48 MgCl+ 0.24920E-10 -10.6035 0.22543E-10 -10.6470 0.90463E+00 -0.0435 49 MgOH+ 0.17782E-06 -6.7500 0.16086E-06 -6.7935 0.90463E+00 -0.0435 50 NaCl,aq 0.49014E-08 -8.3097 0.49014E-08 -8.3097 0.10000E+01 0.0000 51 NaOH,aq 0.46401E-06 -6.3335 0.46401E-06 -6.3335 0.10000E+01 0.0000 53 OH- 0.39785E-02 -2.4003 0.35977E-02 -2.4440 0.90427E+00 -0.0437 56 H2S,aq 0.22996E-09 -9.6383 0.22983E-09 -9.6386 0.99945E+00 -0.0002 Charge balance for all species = -.3749E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3125765E-11 -.5313204E-02 -.5354486E+01 0.0000 2 H2O 0.1000000E+01 0.5551724E+02 0.9999907E+06 0.0000 3 Cl- 0.1550598E-03 0.1551722E-03 0.5500388E+01 7.6944 4 SO4-- 0.5575957E-30 -.1238745E-02 -.1189757E+03 -7.3077 5 HCO3- 0.5316057E-24 0.1310556E-04 0.7995291E+00 -12.7704 6 HS- 0.9266842E-05 0.1248012E-02 0.4126728E+02 6.4708 7 H4SiO4 0.1036799E-08 0.6099039E-07 0.5861125E-02 -8.9843 8 Ca++ 0.1921273E-02 0.1999103E-02 0.8010651E+02 20.2288 9 Mg++ 0.3107609E-06 0.4886067E-06 0.1187700E-01 16.4372 10 Fe++ 0.4727844E-10 0.1021209E-04 0.5702181E+00 12.6195 11 Na+ 0.2319268E-03 0.2323965E-03 0.5341845E+01 7.8692 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4645681E+00 -.5298789E-02 -.4592693E+00 0.0000000E+00 2 H2O 0.5546967E+02 0.5536662E+02 0.1030429E+00 0.0000000E+00 3 Cl- 0.1547512E-03 0.1547512E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4136278E-03 -.1235384E-02 0.1649012E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2439780E-03 0.1244626E-02 -.1488604E-02 0.0000000E+00 7 H4SiO4 0.1351708E+00 0.6082492E-07 0.1351707E+00 0.0000000E+00 8 Ca++ 0.1993679E-02 0.1993679E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2105913E+00 0.4872811E-06 0.2105908E+00 0.0000000E+00 10 Fe++ 0.1995874E-01 0.1018438E-04 0.1994855E-01 0.0000000E+00 11 Na+ 0.2317660E-03 0.2317660E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.997456E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 18.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7835E-02 -2.106 0.4570 -0.340 2.205 0.1930 lizardite 0.6759E-01 -1.170 18.73 1.273 90.36 7.195 magnetite 0.6596E-02 -2.181 1.527 0.184 7.367 0.2937 troilite-low 0.1604E-03 -3.795 0.1410E-01 -1.851 0.6803E-01 0.2916E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 20.726530 g Volume = 7.684503 cm3 Porosity: 8.5135% V(tot) - V(min): 0.71510E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 18.4990000 g log = 1.2671 Original solution: 999.9993000 g Original solution / Rock added: 54.06 (Water/Rock Ratio), log = 1.7329 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.3292 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5867E-02 0.8347 0.3099E-01 0.3713E-01 CO2,gas 0.1314E-28 1.0656 0.8861E-28 0.8316E-28 CH4,gas 0.1572E-02 1.1018 0.1096E-01 0.9948E-02 H2,gas 0.9926E+00 1.0042 0.6308E+01 0.6282E+01 H2S,gas 0.3145E-09 0.9574 0.1906E-08 0.1991E-08 S2,gas 0.5616E-45 1.0000 0.3554E-44 0.3554E-44 CO,gas 0.2746E-31 1.0000 0.1738E-30 0.1738E-30 SO3,gas 0.6681E-78 1.0000 0.4229E-77 0.4229E-77 O2,gas 0.5779E-19 1.0000 0.3658E-18 0.3658E-18 SO2,gas 0.5878E-48 1.0000 0.3721E-47 0.3721E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.87 -29.05 -9.684 0.39636E+05 -28.053 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40385E+04 -1.960 4 H2,gas 9.42 9.22 -0.20 -0.114 0.27298E+03 0.800 5 H2S,gas -6.90 -16.62 -9.72 -4.860 0.13261E+05 -8.720 6 S2,gas -6.24 -51.69 -45.45 -6.992 0.62006E+05 -44.449 7 CO,gas 5.11 -26.65 -31.76 -9.772 0.43330E+05 -30.760 8 SO3,gas 24.88 -53.50 -78.37 -19.593 0.10692E+06 -77.374 9 O2,gas 66.26 -18.44 -84.69 -56.463 0.11555E+06 -83.695 10 SO2,gas 4.15 -44.28 -48.43 -12.915 0.66072E+05 -47.429 11 HCl,gas 7.30 -15.40 -22.70 -11.352 0.30974E+05 -22.703 17 andradite 51.87 49.75 -2.11 -0.110 0.28849E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.70 -2.98 -0.298 0.40688E+04 36 hedenbergite 19.24 14.88 -4.36 -0.436 0.59497E+04 42 fayalite 19.91 16.25 -3.66 -0.522 0.49879E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 46 greenalite 22.57 19.89 -2.68 -0.223 0.36578E+04 49 hematite 18.00 16.02 -1.98 -0.240 0.27016E+04 50 iron 24.46 21.84 -2.62 -0.551 0.35707E+04 59 magnesioferrite 36.36 32.46 -3.90 -0.319 0.53267E+04 62 monticellite 32.00 27.68 -4.31 -0.616 0.58854E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.62 -3.15 -0.788 0.42986E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.243 0.89977E+03 91 walstromite 14.76 11.24 -3.51 -0.703 0.47927E+04 92 wollastonite 13.43 11.24 -2.19 -0.437 0.29837E+04 93 pseudo-wollastonite 14.17 11.24 -2.93 -0.586 0.39946E+04 94 akaganeite 10.87 8.01 -2.86 -0.618 0.39019E+04 101 jennite 29.46 24.74 -4.72 -0.608 0.64374E+04 102 portlandite 22.80 20.23 -2.58 -0.515 0.35139E+04 103 tobermorite 11.34 7.87 -3.47 -0.947 0.47368E+04 106 ferrous-oxide 13.53 12.62 -0.91 -0.229 0.12481E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 18.4990000 g New total amount of reactant added: 19.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3742E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 19.4990000 Water: Moles liquid = 0.5535E+02 kg liquid = 0.9971E+00 Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999 Stoichiometric ionic strength = .2482262E-02 Osmotic coef. = 0.9633 True ionic strength = .6385836E-02 Chg. balance for total moles = -.3742E-13 Max. difference allowed = 0.1557E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29804E-11 -11.5257 0.26977E-11 -11.5690 0.90517E+00 -0.0433 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.15599E-03 -3.8069 0.14081E-03 -3.8514 0.90268E+00 -0.0445 4 SO4-- 0.48968E-30 -30.3101 0.34487E-30 -30.4623 0.70427E+00 -0.1523 5 HCO3- 0.45010E-24 -24.3467 0.40640E-24 -24.3910 0.90291E+00 -0.0444 6 HS- 0.95789E-05 -5.0187 0.86469E-05 -5.0631 0.90270E+00 -0.0445 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.20211E-02 -2.6944 0.14206E-02 -2.8475 0.70288E+00 -0.1531 9 Mg++ 0.28363E-06 -6.5472 0.19917E-06 -6.7008 0.70221E+00 -0.1535 10 Fe++ 0.43941E-10 -10.3571 0.30862E-10 -10.5106 0.70236E+00 -0.1534 11 Na+ 0.23582E-03 -3.6274 0.21284E-03 -3.6719 0.90257E+00 -0.0445 12 HSiO3- 0.61466E-07 -7.2114 0.55484E-07 -7.2558 0.90268E+00 -0.0445 13 Ca(HSiO3)+ 0.89139E-09 -9.0499 0.80486E-09 -9.0943 0.90293E+00 -0.0443 14 Mg(HSiO3)+ 0.22223E-12 -12.6532 0.20066E-12 -12.6975 0.90293E+00 -0.0443 15 NaHSiO3,aq 0.79813E-09 -9.0979 0.79813E-09 -9.0979 0.10000E+01 0.0000 16 CH4,aq 0.13107E-04 -4.8825 0.13100E-04 -4.8827 0.99942E+00 -0.0003 17 C2H6,aq 0.21378E-19 -19.6700 0.21365E-19 -19.6703 0.99942E+00 -0.0003 26 CaCl+ 0.11279E-06 -6.9477 0.10184E-06 -6.9921 0.90293E+00 -0.0443 27 CaCl2,aq 0.63591E-11 -11.1966 0.63591E-11 -11.1966 0.10000E+01 0.0000 28 CaOH+ 0.85429E-04 -4.0684 0.77137E-04 -4.1127 0.90293E+00 -0.0443 30 HCl,aq 0.74501E-16 -16.1278 0.74501E-16 -16.1278 0.10000E+01 0.0000 35 FeCl+ 0.33206E-14 -14.4788 0.29983E-14 -14.5231 0.90293E+00 -0.0443 38 FeO,aq 0.16740E-07 -7.7762 0.16740E-07 -7.7762 0.10000E+01 0.0000 39 FeOH+ 0.61642E-08 -8.2101 0.55659E-08 -8.2545 0.90293E+00 -0.0443 40 HFeO2- 0.10922E-04 -4.9617 0.98588E-05 -5.0062 0.90268E+00 -0.0445 41 FeO+ 0.10876E-17 -17.9635 0.98200E-18 -18.0079 0.90293E+00 -0.0443 43 FeO2- 0.15850E-10 -10.8000 0.14308E-10 -10.8444 0.90268E+00 -0.0445 44 HFeO2,aq 0.15422E-12 -12.8119 0.15422E-12 -12.8119 0.10000E+01 0.0000 45 H2,aq 0.51770E-02 -2.2859 0.51740E-02 -2.2862 0.99942E+00 -0.0003 48 MgCl+ 0.22710E-10 -10.6438 0.20506E-10 -10.6881 0.90293E+00 -0.0443 49 MgOH+ 0.16957E-06 -6.7707 0.15311E-06 -6.8150 0.90293E+00 -0.0443 50 NaCl,aq 0.49945E-08 -8.3015 0.49945E-08 -8.3015 0.10000E+01 0.0000 51 NaOH,aq 0.49474E-06 -6.3056 0.49474E-06 -6.3056 0.10000E+01 0.0000 53 OH- 0.41879E-02 -2.3780 0.37798E-02 -2.4225 0.90256E+00 -0.0445 56 H2S,aq 0.22583E-09 -9.6462 0.22570E-09 -9.6465 0.99942E+00 -0.0003 Charge balance for all species = -.3756E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2980365E-11 -.5601074E-02 -.5644543E+01 0.0000 2 H2O 0.1000000E+01 0.5551774E+02 0.9999909E+06 0.0000 3 Cl- 0.1559866E-03 0.1561044E-03 0.5533386E+01 7.7176 4 SO4-- 0.4896817E-30 -.1307366E-02 -.1255654E+03 -7.3243 5 HCO3- 0.4501046E-24 0.1310748E-04 0.7996393E+00 -12.8220 6 HS- 0.9578899E-05 0.1316945E-02 0.4354627E+02 6.5059 7 H4SiO4 0.1036786E-08 0.6419226E-07 0.6168768E-02 -8.9843 8 Ca++ 0.2021150E-02 0.2106693E-02 0.8441702E+02 20.2905 9 Mg++ 0.2836305E-06 0.4532224E-06 0.1101679E-01 16.4372 10 Fe++ 0.4394068E-10 0.1094470E-04 0.6111202E+00 12.6274 11 Na+ 0.2358167E-03 0.2363172E-03 0.5431920E+01 7.8971 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4896819E+00 -.5585059E-02 -.4840969E+00 0.0000000E+00 2 H2O 0.5546762E+02 0.5535900E+02 0.1086143E+00 0.0000000E+00 3 Cl- 0.1556581E-03 0.1556581E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4346086E-03 -.1303628E-02 0.1738237E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2571667E-03 0.1313180E-02 -.1570347E-02 0.0000000E+00 7 H4SiO4 0.1424777E+00 0.6400872E-07 0.1424776E+00 0.0000000E+00 8 Ca++ 0.2100669E-02 0.2100669E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2219752E+00 0.4519266E-06 0.2219748E+00 0.0000000E+00 10 Fe++ 0.2103765E-01 0.1091341E-04 0.2102673E-01 0.0000000E+00 11 Na+ 0.2356416E-03 0.2356416E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2082E-16 Mass of aqueous solution: 0.997318E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 19.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.8258E-02 -2.083 0.4817 -0.317 2.205 0.2034 lizardite 0.7124E-01 -1.147 19.74 1.295 90.36 7.584 magnetite 0.6953E-02 -2.158 1.610 0.207 7.368 0.3095 troilite-low 0.1679E-03 -3.775 0.1476E-01 -1.831 0.6755E-01 0.3052E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 21.846920 g Volume = 8.099899 cm3 Porosity: 7.9515% V(tot) - V(min): 0.69970E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 19.4990000 g log = 1.2900 Original solution: 999.9993000 g Original solution / Rock added: 51.28 (Water/Rock Ratio), log = 1.7100 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.6795 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5618E-02 0.8260 0.3099E-01 0.3752E-01 CO2,gas 0.9963E-29 1.0711 0.7128E-28 0.6654E-28 CH4,gas 0.1480E-02 1.1090 0.1096E-01 0.9885E-02 H2,gas 0.9929E+00 1.0044 0.6661E+01 0.6632E+01 H2S,gas 0.2934E-09 0.9551 0.1871E-08 0.1959E-08 S2,gas 0.4602E-45 1.0000 0.3074E-44 0.3074E-44 CO,gas 0.2210E-31 1.0000 0.1476E-30 0.1476E-30 SO3,gas 0.5000E-78 1.0000 0.3340E-77 0.3340E-77 O2,gas 0.4911E-19 1.0000 0.3280E-18 0.3280E-18 SO2,gas 0.4646E-48 1.0000 0.3103E-47 0.3103E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -35.96 -29.15 -9.716 0.39765E+05 -28.147 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40384E+04 -1.960 4 H2,gas 9.42 9.24 -0.18 -0.101 0.24072E+03 0.824 5 H2S,gas -6.90 -16.63 -9.73 -4.864 0.13272E+05 -8.728 6 S2,gas -6.24 -51.75 -45.51 -7.002 0.62092E+05 -44.512 7 CO,gas 5.11 -26.72 -31.83 -9.794 0.43426E+05 -30.831 8 SO3,gas 24.88 -53.60 -78.48 -19.619 0.10706E+06 -77.476 9 O2,gas 66.26 -18.48 -84.74 -56.495 0.11561E+06 -83.742 10 SO2,gas 4.15 -44.36 -48.51 -12.936 0.66179E+05 -47.508 11 HCl,gas 7.30 -15.42 -22.72 -11.362 0.31001E+05 -22.723 17 andradite 51.87 49.93 -1.94 -0.101 0.26432E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.76 -2.92 -0.292 0.39847E+04 36 hedenbergite 19.24 14.95 -4.29 -0.429 0.58548E+04 42 fayalite 19.91 16.27 -3.64 -0.520 0.49664E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 19.91 -2.66 -0.221 0.36255E+04 49 hematite 18.00 16.01 -1.99 -0.241 0.27123E+04 50 iron 24.46 21.87 -2.59 -0.544 0.35277E+04 59 magnesioferrite 36.36 32.45 -3.91 -0.319 0.53374E+04 62 monticellite 32.00 27.74 -4.25 -0.607 0.58012E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.786 0.42879E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.244 0.90512E+03 91 walstromite 14.76 11.31 -3.45 -0.690 0.47085E+04 92 wollastonite 13.43 11.31 -2.13 -0.425 0.28995E+04 93 pseudo-wollastonite 14.17 11.31 -2.87 -0.573 0.39104E+04 94 akaganeite 10.87 8.01 -2.86 -0.619 0.39073E+04 101 jennite 29.46 24.84 -4.62 -0.594 0.62971E+04 102 portlandite 22.80 20.29 -2.51 -0.503 0.34298E+04 103 tobermorite 11.34 7.92 -3.42 -0.933 0.46667E+04 106 ferrous-oxide 13.53 12.63 -0.91 -0.227 0.12373E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 19.4990000 g New total amount of reactant added: 20.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3751E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 20.4990000 Water: Moles liquid = 0.5534E+02 kg liquid = 0.9970E+00 Moles total = 0.5547E+02 kg total = 0.9992E+00 Activity = 0.9999 Stoichiometric ionic strength = .2598510E-02 Osmotic coef. = 0.9626 True ionic strength = .6696476E-02 Chg. balance for total moles = -.3751E-13 Max. difference allowed = 0.1566E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.28487E-11 -11.5454 0.25741E-11 -11.5894 0.90363E+00 -0.0440 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.15691E-03 -3.8043 0.14138E-03 -3.8496 0.90103E+00 -0.0453 4 SO4-- 0.43302E-30 -30.3635 0.30281E-30 -30.5188 0.69930E+00 -0.1553 5 HCO3- 0.38441E-24 -24.4152 0.34646E-24 -24.4604 0.90127E+00 -0.0451 6 HS- 0.98854E-05 -5.0050 0.89073E-05 -5.0503 0.90105E+00 -0.0452 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.21208E-02 -2.6735 0.14800E-02 -2.8297 0.69787E+00 -0.1562 9 Mg++ 0.26011E-06 -6.5848 0.18134E-06 -6.7415 0.69718E+00 -0.1567 10 Fe++ 0.40995E-10 -10.3873 0.28587E-10 -10.5438 0.69733E+00 -0.1566 11 Na+ 0.23971E-03 -3.6203 0.21596E-03 -3.6656 0.90091E+00 -0.0453 12 HSiO3- 0.64534E-07 -7.1902 0.58147E-07 -7.2355 0.90103E+00 -0.0453 13 Ca(HSiO3)+ 0.97499E-09 -9.0110 0.87875E-09 -9.0561 0.90129E+00 -0.0451 14 Mg(HSiO3)+ 0.21244E-12 -12.6728 0.19147E-12 -12.7179 0.90129E+00 -0.0451 15 NaHSiO3,aq 0.84869E-09 -9.0713 0.84869E-09 -9.0713 0.10000E+01 0.0000 16 CH4,aq 0.13109E-04 -4.8824 0.13101E-04 -4.8827 0.99940E+00 -0.0003 17 C2H6,aq 0.20307E-19 -19.6924 0.20295E-19 -19.6926 0.99940E+00 -0.0003 26 CaCl+ 0.11820E-06 -6.9274 0.10653E-06 -6.9725 0.90129E+00 -0.0451 27 CaCl2,aq 0.66794E-11 -11.1753 0.66794E-11 -11.1753 0.10000E+01 0.0000 28 CaOH+ 0.93442E-04 -4.0295 0.84218E-04 -4.0746 0.90129E+00 -0.0451 30 HCl,aq 0.71380E-16 -16.1464 0.71380E-16 -16.1464 0.10000E+01 0.0000 35 FeCl+ 0.30941E-14 -14.5095 0.27887E-14 -14.5546 0.90129E+00 -0.0451 38 FeO,aq 0.17031E-07 -7.7688 0.17031E-07 -7.7688 0.10000E+01 0.0000 39 FeOH+ 0.59949E-08 -8.2222 0.54031E-08 -8.2674 0.90129E+00 -0.0451 40 HFeO2- 0.11666E-04 -4.9331 0.10512E-04 -4.9783 0.90103E+00 -0.0453 41 FeO+ 0.10307E-17 -17.9869 0.92898E-18 -18.0320 0.90129E+00 -0.0451 43 FeO2- 0.16499E-10 -10.7825 0.14866E-10 -10.8278 0.90103E+00 -0.0453 44 HFeO2,aq 0.15289E-12 -12.8156 0.15289E-12 -12.8156 0.10000E+01 0.0000 45 H2,aq 0.54516E-02 -2.2635 0.54483E-02 -2.2637 0.99940E+00 -0.0003 48 MgCl+ 0.20800E-10 -10.6819 0.18747E-10 -10.7271 0.90129E+00 -0.0451 49 MgOH+ 0.16210E-06 -6.7902 0.14610E-06 -6.8354 0.90129E+00 -0.0451 50 NaCl,aq 0.50884E-08 -8.2934 0.50884E-08 -8.2934 0.10000E+01 0.0000 51 NaOH,aq 0.52608E-06 -6.2789 0.52608E-06 -6.2789 0.10000E+01 0.0000 53 OH- 0.43969E-02 -2.3569 0.39613E-02 -2.4022 0.90092E+00 -0.0453 56 H2S,aq 0.22198E-09 -9.6537 0.22185E-09 -9.6539 0.99940E+00 -0.0003 Charge balance for all species = -.3760E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2848677E-11 -.5889064E-02 -.5934716E+01 0.0000 2 H2O 0.1000000E+01 0.5551823E+02 0.9999910E+06 0.0000 3 Cl- 0.1569136E-03 0.1570369E-03 0.5566392E+01 7.7398 4 SO4-- 0.4330236E-30 -.1376006E-02 -.1321567E+03 -7.3401 5 HCO3- 0.3844090E-24 0.1310940E-04 0.7997495E+00 -12.8710 6 HS- 0.9885417E-05 0.1385892E-02 0.4582566E+02 6.5391 7 H4SiO4 0.1036773E-08 0.6739475E-07 0.6476465E-02 -8.9843 8 Ca++ 0.2120753E-02 0.2214314E-02 0.8872872E+02 20.3490 9 Mg++ 0.2601061E-06 0.4222227E-06 0.1026316E-01 16.4372 10 Fe++ 0.4099549E-10 0.1168920E-04 0.6526851E+00 12.6349 11 Na+ 0.2397072E-03 0.2402392E-03 0.5522020E+01 7.9237 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5147958E+00 -.5871366E-02 -.5089244E+00 0.0000000E+00 2 H2O 0.5546557E+02 0.5535138E+02 0.1141856E+00 0.0000000E+00 3 Cl- 0.1565650E-03 0.1565650E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4555893E-03 -.1371871E-02 0.1827460E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2703554E-03 0.1381727E-02 -.1652082E-02 0.0000000E+00 7 H4SiO4 0.1497846E+00 0.6719221E-07 0.1497846E+00 0.0000000E+00 8 Ca++ 0.2207659E-02 0.2207659E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2333592E+00 0.4209538E-06 0.2333587E+00 0.0000000E+00 10 Fe++ 0.2211655E-01 0.1165407E-04 0.2210490E-01 0.0000000E+00 11 Na+ 0.2395172E-03 0.2395172E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.997181E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 20.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.8682E-02 -2.061 0.5064 -0.295 2.205 0.2139 lizardite 0.7489E-01 -1.126 20.75 1.317 90.36 7.973 magnetite 0.7310E-02 -2.136 1.692 0.228 7.368 0.3254 troilite-low 0.1754E-03 -3.756 0.1542E-01 -1.812 0.6712E-01 0.3189E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 22.967310 g Volume = 8.515295 cm3 Porosity: 7.4384% V(tot) - V(min): 0.68431E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 20.4990000 g log = 1.3117 Original solution: 999.9993000 g Original solution / Rock added: 48.78 (Water/Rock Ratio), log = 1.6883 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.0297 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5394E-02 0.8173 0.3099E-01 0.3792E-01 CO2,gas 0.7659E-29 1.0769 0.5798E-28 0.5384E-28 CH4,gas 0.1397E-02 1.1163 0.1096E-01 0.9821E-02 H2,gas 0.9932E+00 1.0046 0.7014E+01 0.6982E+01 H2S,gas 0.2746E-09 0.9528 0.1840E-08 0.1931E-08 S2,gas 0.3810E-45 1.0000 0.2678E-44 0.2678E-44 CO,gas 0.1799E-31 1.0000 0.1265E-30 0.1265E-30 SO3,gas 0.3798E-78 1.0000 0.2670E-77 0.2670E-77 O2,gas 0.4208E-19 1.0000 0.2958E-18 0.2958E-18 SO2,gas 0.3716E-48 1.0000 0.2612E-47 0.2612E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.05 -29.24 -9.746 0.39887E+05 -28.237 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40384E+04 -1.960 4 H2,gas 9.42 9.26 -0.15 -0.088 0.21012E+03 0.846 5 H2S,gas -6.90 -16.64 -9.74 -4.868 0.13282E+05 -8.735 6 S2,gas -6.24 -51.81 -45.57 -7.011 0.62173E+05 -44.572 7 CO,gas 5.11 -26.79 -31.90 -9.815 0.43518E+05 -30.898 8 SO3,gas 24.88 -53.70 -78.57 -19.643 0.10720E+06 -77.573 9 O2,gas 66.26 -18.53 -84.79 -56.525 0.11567E+06 -83.787 10 SO2,gas 4.15 -44.43 -48.58 -12.955 0.66281E+05 -47.583 11 HCl,gas 7.30 -15.44 -22.74 -11.371 0.31026E+05 -22.742 17 andradite 51.87 50.10 -1.77 -0.092 0.24139E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.82 -2.86 -0.286 0.39048E+04 36 hedenbergite 19.24 15.02 -4.23 -0.423 0.57647E+04 42 fayalite 19.91 16.29 -3.63 -0.518 0.49460E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 19.94 -2.64 -0.220 0.35949E+04 49 hematite 18.00 16.01 -2.00 -0.242 0.27225E+04 50 iron 24.46 21.90 -2.56 -0.538 0.34869E+04 59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53476E+04 62 monticellite 32.00 27.80 -4.19 -0.599 0.57214E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.784 0.42777E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.245 0.91019E+03 91 walstromite 14.76 11.36 -3.39 -0.679 0.46287E+04 92 wollastonite 13.43 11.36 -2.07 -0.413 0.28197E+04 93 pseudo-wollastonite 14.17 11.36 -2.81 -0.562 0.38306E+04 94 akaganeite 10.87 8.00 -2.87 -0.620 0.39124E+04 101 jennite 29.46 24.94 -4.52 -0.582 0.61640E+04 102 portlandite 22.80 20.35 -2.46 -0.491 0.33499E+04 103 tobermorite 11.34 7.97 -3.37 -0.920 0.46002E+04 106 ferrous-oxide 13.53 12.63 -0.90 -0.225 0.12271E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 20.4990000 g New total amount of reactant added: 21.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3749E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 21.4990000 Water: Moles liquid = 0.5533E+02 kg liquid = 0.9968E+00 Moles total = 0.5546E+02 kg total = 0.9992E+00 Activity = 0.9999 Stoichiometric ionic strength = .2714820E-02 Osmotic coef. = 0.9619 True ionic strength = .7006622E-02 Chg. balance for total moles = -.3749E-13 Max. difference allowed = 0.1575E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27288E-11 -11.5640 0.24618E-11 -11.6088 0.90213E+00 -0.0447 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.15784E-03 -3.8018 0.14197E-03 -3.8478 0.89944E+00 -0.0460 4 SO4-- 0.38531E-30 -30.4142 0.26760E-30 -30.5725 0.69452E+00 -0.1583 5 HCO3- 0.33087E-24 -24.4803 0.29768E-24 -24.5263 0.89968E+00 -0.0459 6 HS- 0.10187E-04 -4.9920 0.91625E-05 -5.0380 0.89946E+00 -0.0460 7 H4SiO4 0.10368E-08 -8.9843 0.10368E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.22201E-02 -2.6536 0.15386E-02 -2.8129 0.69304E+00 -0.1592 9 Mg++ 0.23956E-06 -6.6206 0.16586E-06 -6.7803 0.69232E+00 -0.1597 10 Fe++ 0.38381E-10 -10.4159 0.26578E-10 -10.5755 0.69248E+00 -0.1596 11 Na+ 0.24360E-03 -3.6133 0.21907E-03 -3.6594 0.89931E+00 -0.0461 12 HSiO3- 0.67599E-07 -7.1701 0.60801E-07 -7.2161 0.89944E+00 -0.0460 13 Ca(HSiO3)+ 0.10617E-08 -8.9740 0.95523E-09 -9.0199 0.89971E+00 -0.0459 14 Mg(HSiO3)+ 0.20352E-12 -12.6914 0.18311E-12 -12.7373 0.89971E+00 -0.0459 15 NaHSiO3,aq 0.90022E-09 -9.0456 0.90022E-09 -9.0456 0.10000E+01 0.0000 16 CH4,aq 0.13111E-04 -4.8824 0.13103E-04 -4.8826 0.99937E+00 -0.0003 17 C2H6,aq 0.19339E-19 -19.7136 0.19326E-19 -19.7138 0.99937E+00 -0.0003 26 CaCl+ 0.12360E-06 -6.9080 0.11121E-06 -6.9539 0.89971E+00 -0.0459 27 CaCl2,aq 0.70013E-11 -11.1548 0.70013E-11 -11.1548 0.10000E+01 0.0000 28 CaOH+ 0.10175E-03 -3.9924 0.91549E-04 -4.0383 0.89971E+00 -0.0459 30 HCl,aq 0.68546E-16 -16.1640 0.68546E-16 -16.1640 0.10000E+01 0.0000 35 FeCl+ 0.28935E-14 -14.5386 0.26033E-14 -14.5845 0.89971E+00 -0.0459 38 FeO,aq 0.17312E-07 -7.7617 0.17312E-07 -7.7617 0.10000E+01 0.0000 39 FeOH+ 0.58381E-08 -8.2337 0.52526E-08 -8.2796 0.89971E+00 -0.0459 40 HFeO2- 0.12422E-04 -4.9058 0.11173E-04 -4.9518 0.89944E+00 -0.0460 41 FeO+ 0.97942E-18 -18.0090 0.88119E-18 -18.0549 0.89971E+00 -0.0459 43 FeO2- 0.17141E-10 -10.7660 0.15418E-10 -10.8120 0.89944E+00 -0.0460 44 HFeO2,aq 0.15165E-12 -12.8192 0.15165E-12 -12.8192 0.10000E+01 0.0000 45 H2,aq 0.57262E-02 -2.2421 0.57226E-02 -2.2424 0.99937E+00 -0.0003 48 MgCl+ 0.19136E-10 -10.7181 0.17217E-10 -10.7640 0.89971E+00 -0.0459 49 MgOH+ 0.15529E-06 -6.8088 0.13972E-06 -6.8547 0.89971E+00 -0.0459 50 NaCl,aq 0.51832E-08 -8.2854 0.51832E-08 -8.2854 0.10000E+01 0.0000 51 NaOH,aq 0.55803E-06 -6.2533 0.55803E-06 -6.2533 0.10000E+01 0.0000 53 OH- 0.46058E-02 -2.3367 0.41421E-02 -2.3828 0.89932E+00 -0.0461 56 H2S,aq 0.21838E-09 -9.6608 0.21824E-09 -9.6611 0.99937E+00 -0.0003 Charge balance for all species = -.3778E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2728829E-11 -.6177173E-02 -.6225004E+01 0.0000 2 H2O 0.1000000E+01 0.5551872E+02 0.9999911E+06 0.0000 3 Cl- 0.1578409E-03 0.1579697E-03 0.5599407E+01 7.7609 4 SO4-- 0.3853083E-30 -.1444665E-02 -.1387497E+03 -7.3550 5 HCO3- 0.3308700E-24 0.1311132E-04 0.7998598E+00 -12.9175 6 HS- 0.1018673E-04 0.1454852E-02 0.4810546E+02 6.5708 7 H4SiO4 0.1036760E-08 0.7059787E-07 0.6784217E-02 -8.9843 8 Ca++ 0.2220088E-02 0.2321967E-02 0.9304162E+02 20.4046 9 Mg++ 0.2395634E-06 0.3948768E-06 0.9598369E-02 16.4372 10 Fe++ 0.3838062E-10 0.1244516E-04 0.6948893E+00 12.6420 11 Na+ 0.2435981E-03 0.2441623E-03 0.5612145E+01 7.9493 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5399096E+00 -.6157706E-02 -.5337519E+00 0.0000000E+00 2 H2O 0.5546352E+02 0.5534376E+02 0.1197568E+00 0.0000000E+00 3 Cl- 0.1574719E-03 0.1574719E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4765701E-03 -.1440112E-02 0.1916682E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2835441E-03 0.1450267E-02 -.1733811E-02 0.0000000E+00 7 H4SiO4 0.1570916E+00 0.7037538E-07 0.1570915E+00 0.0000000E+00 8 Ca++ 0.2314649E-02 0.2314649E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2447431E+00 0.3936324E-06 0.2447427E+00 0.0000000E+00 10 Fe++ 0.2319546E-01 0.1240594E-04 0.2318306E-01 0.0000000E+00 11 Na+ 0.2433928E-03 0.2433928E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.997043E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 21.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.9105E-02 -2.041 0.5311 -0.275 2.205 0.2243 lizardite 0.7855E-01 -1.105 21.77 1.338 90.36 8.362 magnetite 0.7667E-02 -2.115 1.775 0.249 7.368 0.3413 troilite-low 0.1829E-03 -3.738 0.1608E-01 -1.794 0.6674E-01 0.3325E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 24.087698 g Volume = 8.930690 cm3 Porosity: 6.9681% V(tot) - V(min): 0.66891E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 21.4990000 g log = 1.3324 Original solution: 999.9993000 g Original solution / Rock added: 46.51 (Water/Rock Ratio), log = 1.6676 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.3799 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5193E-02 0.8087 0.3099E-01 0.3832E-01 CO2,gas 0.5962E-29 1.0829 0.4764E-28 0.4400E-28 CH4,gas 0.1322E-02 1.1239 0.1096E-01 0.9756E-02 H2,gas 0.9935E+00 1.0049 0.7367E+01 0.7332E+01 H2S,gas 0.2580E-09 0.9505 0.1810E-08 0.1904E-08 S2,gas 0.3184E-45 1.0000 0.2350E-44 0.2350E-44 CO,gas 0.1479E-31 1.0000 0.1091E-30 0.1091E-30 SO3,gas 0.2924E-78 1.0000 0.2158E-77 0.2158E-77 O2,gas 0.3633E-19 1.0000 0.2681E-18 0.2681E-18 SO2,gas 0.3005E-48 1.0000 0.2218E-47 0.2218E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.13 -29.32 -9.774 0.40004E+05 -28.322 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40383E+04 -1.960 4 H2,gas 9.42 9.29 -0.13 -0.076 0.18101E+03 0.867 5 H2S,gas -6.90 -16.65 -9.74 -4.871 0.13291E+05 -8.742 6 S2,gas -6.24 -51.87 -45.63 -7.020 0.62251E+05 -44.629 7 CO,gas 5.11 -26.85 -31.96 -9.834 0.43605E+05 -30.962 8 SO3,gas 24.88 -53.79 -78.67 -19.666 0.10732E+06 -77.666 9 O2,gas 66.26 -18.57 -84.83 -56.553 0.11573E+06 -83.830 10 SO2,gas 4.15 -44.50 -48.65 -12.974 0.66378E+05 -47.654 11 HCl,gas 7.30 -15.46 -22.76 -11.380 0.31050E+05 -22.759 17 andradite 51.87 50.26 -1.61 -0.084 0.21959E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.87 -2.81 -0.281 0.38289E+04 36 hedenbergite 19.24 15.08 -4.16 -0.416 0.56792E+04 42 fayalite 19.91 16.30 -3.61 -0.516 0.49266E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 19.96 -2.61 -0.218 0.35658E+04 49 hematite 18.00 16.00 -2.00 -0.243 0.27322E+04 50 iron 24.46 21.93 -2.53 -0.532 0.34481E+04 59 magnesioferrite 36.36 32.44 -3.93 -0.321 0.53573E+04 62 monticellite 32.00 27.86 -4.14 -0.591 0.56455E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.782 0.42680E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.247 0.91501E+03 91 walstromite 14.76 11.42 -3.34 -0.667 0.45528E+04 92 wollastonite 13.43 11.42 -2.01 -0.402 0.27438E+04 93 pseudo-wollastonite 14.17 11.42 -2.75 -0.550 0.37547E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39172E+04 101 jennite 29.46 25.03 -4.43 -0.570 0.60375E+04 102 portlandite 22.80 20.40 -2.40 -0.480 0.32740E+04 103 tobermorite 11.34 8.01 -3.33 -0.907 0.45370E+04 106 ferrous-oxide 13.53 12.64 -0.89 -0.223 0.12174E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 21.4990000 g New total amount of reactant added: 22.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3758E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 22.4990000 Water: Moles liquid = 0.5533E+02 kg liquid = 0.9967E+00 Moles total = 0.5546E+02 kg total = 0.9992E+00 Activity = 0.9999 Stoichiometric ionic strength = .2831188E-02 Osmotic coef. = 0.9613 True ionic strength = .7316283E-02 Chg. balance for total moles = -.3758E-13 Max. difference allowed = 0.1584E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.26193E-11 -11.5818 0.23592E-11 -11.6272 0.90069E+00 -0.0454 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.15877E-03 -3.7992 0.14256E-03 -3.8460 0.89789E+00 -0.0468 4 SO4-- 0.34478E-30 -30.4625 0.23786E-30 -30.6237 0.68990E+00 -0.1612 5 HCO3- 0.28680E-24 -24.5424 0.25759E-24 -24.5891 0.89814E+00 -0.0467 6 HS- 0.10483E-04 -4.9795 0.94129E-05 -5.0263 0.89791E+00 -0.0468 7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.23192E-02 -2.6347 0.15964E-02 -2.7968 0.68837E+00 -0.1622 9 Mg++ 0.22151E-06 -6.6546 0.15232E-06 -6.8172 0.68764E+00 -0.1626 10 Fe++ 0.36046E-10 -10.4431 0.24793E-10 -10.6057 0.68780E+00 -0.1625 11 Na+ 0.24749E-03 -3.6064 0.22219E-03 -3.6533 0.89776E+00 -0.0468 12 HSiO3- 0.70660E-07 -7.1508 0.63445E-07 -7.1976 0.89789E+00 -0.0468 13 Ca(HSiO3)+ 0.11515E-08 -8.9387 0.10343E-08 -8.9854 0.89817E+00 -0.0466 14 Mg(HSiO3)+ 0.19537E-12 -12.7091 0.17548E-12 -12.7558 0.89817E+00 -0.0466 15 NaHSiO3,aq 0.95273E-09 -9.0210 0.95273E-09 -9.0210 0.10000E+01 0.0000 16 CH4,aq 0.13113E-04 -4.8823 0.13105E-04 -4.8826 0.99934E+00 -0.0003 17 C2H6,aq 0.18459E-19 -19.7338 0.18447E-19 -19.7341 0.99934E+00 -0.0003 26 CaCl+ 0.12900E-06 -6.8894 0.11587E-06 -6.9360 0.89817E+00 -0.0466 27 CaCl2,aq 0.73249E-11 -11.1352 0.73249E-11 -11.1352 0.10000E+01 0.0000 28 CaOH+ 0.11036E-03 -3.9572 0.99122E-04 -4.0038 0.89817E+00 -0.0466 30 HCl,aq 0.65961E-16 -16.1807 0.65961E-16 -16.1807 0.10000E+01 0.0000 35 FeCl+ 0.27150E-14 -14.5662 0.24385E-14 -14.6129 0.89817E+00 -0.0466 38 FeO,aq 0.17584E-07 -7.7549 0.17584E-07 -7.7549 0.10000E+01 0.0000 39 FeOH+ 0.56925E-08 -8.2447 0.51129E-08 -8.2913 0.89817E+00 -0.0466 40 HFeO2- 0.13189E-04 -4.8798 0.11842E-04 -4.9266 0.89789E+00 -0.0468 41 FeO+ 0.93289E-18 -18.0302 0.83789E-18 -18.0768 0.89817E+00 -0.0466 43 FeO2- 0.17779E-10 -10.7501 0.15963E-10 -10.7969 0.89789E+00 -0.0468 44 HFeO2,aq 0.15047E-12 -12.8226 0.15047E-12 -12.8226 0.10000E+01 0.0000 45 H2,aq 0.60009E-02 -2.2218 0.59970E-02 -2.2221 0.99934E+00 -0.0003 48 MgCl+ 0.17677E-10 -10.7526 0.15877E-10 -10.7992 0.89817E+00 -0.0466 49 MgOH+ 0.14908E-06 -6.8266 0.13390E-06 -6.8732 0.89817E+00 -0.0466 50 NaCl,aq 0.52786E-08 -8.2775 0.52786E-08 -8.2775 0.10000E+01 0.0000 51 NaOH,aq 0.59058E-06 -6.2287 0.59058E-06 -6.2287 0.10000E+01 0.0000 53 OH- 0.48144E-02 -2.3175 0.43222E-02 -2.3643 0.89777E+00 -0.0468 56 H2S,aq 0.21500E-09 -9.6676 0.21486E-09 -9.6678 0.99934E+00 -0.0003 Charge balance for all species = -.3773E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2619277E-11 -.6465398E-02 -.6515403E+01 0.0000 2 H2O 0.1000000E+01 0.5551922E+02 0.9999912E+06 0.0000 3 Cl- 0.1587685E-03 0.1589028E-03 0.5632432E+01 7.7812 4 SO4-- 0.3447815E-30 -.1513342E-02 -.1453444E+03 -7.3692 5 HCO3- 0.2868041E-24 0.1311324E-04 0.7999700E+00 -12.9618 6 HS- 0.1048315E-04 0.1523826E-02 0.5038568E+02 6.6010 7 H4SiO4 0.1036747E-08 0.7380162E-07 0.7092024E-02 -8.9843 8 Ca++ 0.2319161E-02 0.2429651E-02 0.9735570E+02 20.4576 9 Mg++ 0.2215088E-06 0.3706035E-06 0.9008273E-02 16.4372 10 Fe++ 0.3604599E-10 0.1321220E-04 0.7377111E+00 12.6488 11 Na+ 0.2474897E-03 0.2480865E-03 0.5702295E+01 7.9740 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5650235E+00 -.6444078E-02 -.5585794E+00 0.0000000E+00 2 H2O 0.5546146E+02 0.5533614E+02 0.1253281E+00 0.0000000E+00 3 Cl- 0.1583788E-03 0.1583788E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4975509E-03 -.1508352E-02 0.2005903E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2967328E-03 0.1518801E-02 -.1815534E-02 0.0000000E+00 7 H4SiO4 0.1643985E+00 0.7355825E-07 0.1643984E+00 0.0000000E+00 8 Ca++ 0.2421639E-02 0.2421639E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2561270E+00 0.3693814E-06 0.2561266E+00 0.0000000E+00 10 Fe++ 0.2427437E-01 0.1316863E-04 0.2426120E-01 0.0000000E+00 11 Na+ 0.2472684E-03 0.2472684E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.996906E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 22.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.9529E-02 -2.021 0.5558 -0.255 2.205 0.2347 lizardite 0.8220E-01 -1.085 22.78 1.358 90.36 8.751 magnetite 0.8024E-02 -2.096 1.857 0.269 7.369 0.3572 troilite-low 0.1904E-03 -3.720 0.1673E-01 -1.776 0.6639E-01 0.3461E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 25.208086 g Volume = 9.346085 cm3 Porosity: 6.5354% V(tot) - V(min): 0.65351E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 22.4990000 g log = 1.3522 Original solution: 999.9993000 g Original solution / Rock added: 44.45 (Water/Rock Ratio), log = 1.6478 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.7300 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5011E-02 0.8001 0.3099E-01 0.3873E-01 CO2,gas 0.4693E-29 1.0891 0.3951E-28 0.3628E-28 CH4,gas 0.1254E-02 1.1317 0.1097E-01 0.9690E-02 H2,gas 0.9937E+00 1.0051 0.7721E+01 0.7682E+01 H2S,gas 0.2430E-09 0.9483 0.1782E-08 0.1879E-08 S2,gas 0.2683E-45 1.0000 0.2074E-44 0.2074E-44 CO,gas 0.1227E-31 1.0000 0.9485E-31 0.9485E-31 SO3,gas 0.2279E-78 1.0000 0.1762E-77 0.1762E-77 O2,gas 0.3159E-19 1.0000 0.2442E-18 0.2442E-18 SO2,gas 0.2454E-48 1.0000 0.1897E-47 0.1897E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.22 -29.40 -9.801 0.40114E+05 -28.403 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40382E+04 -1.960 4 H2,gas 9.42 9.31 -0.11 -0.064 0.15327E+03 0.888 5 H2S,gas -6.90 -16.65 -9.75 -4.875 0.13301E+05 -8.749 6 S2,gas -6.24 -51.92 -45.68 -7.028 0.62325E+05 -44.683 7 CO,gas 5.11 -26.91 -32.02 -9.853 0.43688E+05 -31.023 8 SO3,gas 24.88 -53.88 -78.75 -19.689 0.10744E+06 -77.754 9 O2,gas 66.26 -18.61 -84.87 -56.580 0.11579E+06 -83.870 10 SO2,gas 4.15 -44.57 -48.72 -12.993 0.66471E+05 -47.722 11 HCl,gas 7.30 -15.47 -22.78 -11.388 0.31073E+05 -22.776 17 andradite 51.87 50.41 -1.46 -0.076 0.19882E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.93 -2.75 -0.275 0.37566E+04 36 hedenbergite 19.24 15.14 -4.10 -0.410 0.55976E+04 42 fayalite 19.91 16.31 -3.60 -0.514 0.49081E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 19.98 -2.59 -0.216 0.35381E+04 49 hematite 18.00 15.99 -2.01 -0.244 0.27415E+04 50 iron 24.46 21.95 -2.50 -0.526 0.34111E+04 59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53666E+04 62 monticellite 32.00 27.91 -4.09 -0.584 0.55732E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.780 0.42587E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.248 0.91961E+03 91 walstromite 14.76 11.47 -3.28 -0.657 0.44805E+04 92 wollastonite 13.43 11.47 -1.96 -0.392 0.26715E+04 93 pseudo-wollastonite 14.17 11.47 -2.70 -0.540 0.36824E+04 94 akaganeite 10.87 8.00 -2.87 -0.622 0.39219E+04 101 jennite 29.46 25.12 -4.34 -0.559 0.59169E+04 102 portlandite 22.80 20.46 -2.35 -0.469 0.32017E+04 103 tobermorite 11.34 8.06 -3.28 -0.895 0.44768E+04 106 ferrous-oxide 13.53 12.65 -0.89 -0.221 0.12082E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 22.4990000 g New total amount of reactant added: 23.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3756E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 23.4990000 Water: Moles liquid = 0.5532E+02 kg liquid = 0.9966E+00 Moles total = 0.5546E+02 kg total = 0.9991E+00 Activity = 0.9999 Stoichiometric ionic strength = .2947615E-02 Osmotic coef. = 0.9606 True ionic strength = .7625468E-02 Chg. balance for total moles = -.3756E-13 Max. difference allowed = 0.1593E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.25187E-11 -11.5988 0.22651E-11 -11.6449 0.89929E+00 -0.0461 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.15970E-03 -3.7967 0.14315E-03 -3.8442 0.89639E+00 -0.0475 4 SO4-- 0.31009E-30 -30.5085 0.21255E-30 -30.6725 0.68544E+00 -0.1640 5 HCO3- 0.25021E-24 -24.6017 0.22435E-24 -24.6491 0.89664E+00 -0.0474 6 HS- 0.10775E-04 -4.9676 0.96587E-05 -5.0151 0.89641E+00 -0.0475 7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.24180E-02 -2.6165 0.16536E-02 -2.7816 0.68386E+00 -0.1650 9 Mg++ 0.20555E-06 -6.6871 0.14041E-06 -6.8526 0.68311E+00 -0.1655 10 Fe++ 0.33951E-10 -10.4691 0.23198E-10 -10.6345 0.68328E+00 -0.1654 11 Na+ 0.25138E-03 -3.5997 0.22530E-03 -3.6472 0.89625E+00 -0.0476 12 HSiO3- 0.73719E-07 -7.1324 0.66080E-07 -7.1799 0.89639E+00 -0.0475 13 Ca(HSiO3)+ 0.12443E-08 -8.9051 0.11157E-08 -8.9524 0.89667E+00 -0.0474 14 Mg(HSiO3)+ 0.18790E-12 -12.7261 0.16848E-12 -12.7735 0.89667E+00 -0.0474 15 NaHSiO3,aq 0.10062E-08 -8.9973 0.10062E-08 -8.9973 0.10000E+01 0.0000 16 CH4,aq 0.13115E-04 -4.8822 0.13106E-04 -4.8825 0.99931E+00 -0.0003 17 C2H6,aq 0.17656E-19 -19.7531 0.17644E-19 -19.7534 0.99931E+00 -0.0003 26 CaCl+ 0.13440E-06 -6.8716 0.12051E-06 -6.9190 0.89667E+00 -0.0474 27 CaCl2,aq 0.76502E-11 -11.1163 0.76502E-11 -11.1163 0.10000E+01 0.0000 28 CaOH+ 0.11926E-03 -3.9235 0.10693E-03 -3.9709 0.89667E+00 -0.0474 30 HCl,aq 0.63594E-16 -16.1966 0.63594E-16 -16.1966 0.10000E+01 0.0000 35 FeCl+ 0.25552E-14 -14.5926 0.22912E-14 -14.6399 0.89667E+00 -0.0474 38 FeO,aq 0.17849E-07 -7.7484 0.17849E-07 -7.7484 0.10000E+01 0.0000 39 FeOH+ 0.55569E-08 -8.2552 0.49827E-08 -8.3025 0.89667E+00 -0.0474 40 HFeO2- 0.13966E-04 -4.8549 0.12519E-04 -4.9024 0.89639E+00 -0.0475 41 FeO+ 0.89052E-18 -18.0504 0.79850E-18 -18.0977 0.89667E+00 -0.0474 43 FeO2- 0.18410E-10 -10.7349 0.16503E-10 -10.7824 0.89639E+00 -0.0475 44 HFeO2,aq 0.14935E-12 -12.8258 0.14935E-12 -12.8258 0.10000E+01 0.0000 45 H2,aq 0.62757E-02 -2.2023 0.62714E-02 -2.2026 0.99931E+00 -0.0003 48 MgCl+ 0.16391E-10 -10.7854 0.14697E-10 -10.8328 0.89667E+00 -0.0474 49 MgOH+ 0.14337E-06 -6.8435 0.12856E-06 -6.8909 0.89667E+00 -0.0474 50 NaCl,aq 0.53749E-08 -8.2696 0.53749E-08 -8.2696 0.10000E+01 0.0000 51 NaOH,aq 0.62373E-06 -6.2050 0.62373E-06 -6.2050 0.10000E+01 0.0000 53 OH- 0.50228E-02 -2.2991 0.45017E-02 -2.3466 0.89626E+00 -0.0476 56 H2S,aq 0.21182E-09 -9.6740 0.21168E-09 -9.6743 0.99931E+00 -0.0003 Charge balance for all species = -.3767E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2518735E-11 -.6753737E-02 -.6805913E+01 0.0000 2 H2O 0.1000000E+01 0.5551971E+02 0.9999914E+06 0.0000 3 Cl- 0.1596964E-03 0.1598362E-03 0.5665465E+01 7.8007 4 SO4-- 0.3100945E-30 -.1582039E-02 -.1519408E+03 -7.3827 5 HCO3- 0.2502077E-24 0.1311516E-04 0.8000803E+00 -13.0042 6 HS- 0.1077494E-04 0.1592814E-02 0.5266633E+02 6.6298 7 H4SiO4 0.1036735E-08 0.7700601E-07 0.7399888E-02 -8.9843 8 Ca++ 0.2417976E-02 0.2537367E-02 0.1016710E+03 20.5083 9 Mg++ 0.2055476E-06 0.3489352E-06 0.8481506E-02 16.4372 10 Fe++ 0.3395089E-10 0.1398995E-04 0.7811305E+00 12.6553 11 Na+ 0.2513818E-03 0.2520119E-03 0.5792470E+01 7.9977 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5901373E+00 -.6730479E-02 -.5834069E+00 0.0000000E+00 2 H2O 0.5545941E+02 0.5532852E+02 0.1308993E+00 0.0000000E+00 3 Cl- 0.1592857E-03 0.1592857E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5185317E-03 -.1576591E-02 0.2095122E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3099216E-03 0.1587329E-02 -.1897250E-02 0.0000000E+00 7 H4SiO4 0.1717054E+00 0.7674082E-07 0.1717053E+00 0.0000000E+00 8 Ca++ 0.2528629E-02 0.2528629E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2675109E+00 0.3477335E-06 0.2675106E+00 0.0000000E+00 10 Fe++ 0.2535328E-01 0.1394177E-04 0.2533934E-01 0.0000000E+00 11 Na+ 0.2511440E-03 0.2511440E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.7633E-16 Mass of aqueous solution: 0.996768E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 23.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.9953E-02 -2.002 0.5805 -0.236 2.205 0.2452 lizardite 0.8585E-01 -1.066 23.79 1.376 90.36 9.140 magnetite 0.8380E-02 -2.077 1.940 0.288 7.369 0.3731 troilite-low 0.1979E-03 -3.704 0.1739E-01 -1.760 0.6607E-01 0.3598E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 26.328472 g Volume = 9.761480 cm3 Porosity: 6.1360% V(tot) - V(min): 0.63812E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 23.4990000 g log = 1.3710 Original solution: 999.9993000 g Original solution / Rock added: 42.55 (Water/Rock Ratio), log = 1.6290 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.0800 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4845E-02 0.7916 0.3099E-01 0.3915E-01 CO2,gas 0.3732E-29 1.0956 0.3304E-28 0.3015E-28 CH4,gas 0.1191E-02 1.1396 0.1097E-01 0.9624E-02 H2,gas 0.9940E+00 1.0053 0.8074E+01 0.8031E+01 H2S,gas 0.2296E-09 0.9460 0.1755E-08 0.1855E-08 S2,gas 0.2278E-45 1.0000 0.1840E-44 0.1840E-44 CO,gas 0.1027E-31 1.0000 0.8294E-31 0.8294E-31 SO3,gas 0.1796E-78 1.0000 0.1451E-77 0.1451E-77 O2,gas 0.2763E-19 1.0000 0.2233E-18 0.2233E-18 SO2,gas 0.2023E-48 1.0000 0.1634E-47 0.1634E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.29 -29.48 -9.827 0.40220E+05 -28.481 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40382E+04 -1.960 4 H2,gas 9.42 9.33 -0.09 -0.053 0.12676E+03 0.907 5 H2S,gas -6.90 -16.66 -9.76 -4.878 0.13310E+05 -8.756 6 S2,gas -6.24 -51.97 -45.74 -7.036 0.62396E+05 -44.735 7 CO,gas 5.11 -26.97 -32.08 -9.871 0.43768E+05 -31.081 8 SO3,gas 24.88 -53.96 -78.84 -19.710 0.10756E+06 -77.838 9 O2,gas 66.26 -18.65 -84.91 -56.606 0.11584E+06 -83.909 10 SO2,gas 4.15 -44.64 -48.79 -13.010 0.66559E+05 -47.787 11 HCl,gas 7.30 -15.49 -22.79 -11.396 0.31095E+05 -22.792 17 andradite 51.87 50.56 -1.31 -0.068 0.17899E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 18.98 -2.70 -0.270 0.36876E+04 36 hedenbergite 19.24 15.19 -4.05 -0.405 0.55197E+04 42 fayalite 19.91 16.33 -3.58 -0.512 0.48904E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.00 -2.57 -0.214 0.35116E+04 49 hematite 18.00 15.98 -2.02 -0.244 0.27503E+04 50 iron 24.46 21.98 -2.47 -0.521 0.33757E+04 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53754E+04 62 monticellite 32.00 27.96 -4.03 -0.576 0.55041E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.12 -0.779 0.42499E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.249 0.92400E+03 91 walstromite 14.76 11.52 -3.23 -0.647 0.44115E+04 92 wollastonite 13.43 11.52 -1.91 -0.382 0.26024E+04 93 pseudo-wollastonite 14.17 11.52 -2.65 -0.530 0.36134E+04 94 akaganeite 10.87 7.99 -2.88 -0.622 0.39263E+04 101 jennite 29.46 25.20 -4.25 -0.548 0.58018E+04 102 portlandite 22.80 20.51 -2.30 -0.459 0.31327E+04 103 tobermorite 11.34 8.10 -3.24 -0.884 0.44193E+04 106 ferrous-oxide 13.53 12.66 -0.88 -0.220 0.11993E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 23.4990000 g New total amount of reactant added: 24.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3787E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 24.4990000 Water: Moles liquid = 0.5531E+02 kg liquid = 0.9964E+00 Moles total = 0.5546E+02 kg total = 0.9991E+00 Activity = 0.9999 Stoichiometric ionic strength = .3064098E-02 Osmotic coef. = 0.9600 True ionic strength = .7934185E-02 Chg. balance for total moles = -.3787E-13 Max. difference allowed = 0.1602E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.24261E-11 -11.6151 0.21785E-11 -11.6618 0.89793E+00 -0.0468 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.16062E-03 -3.7942 0.14375E-03 -3.8424 0.89492E+00 -0.0482 4 SO4-- 0.28020E-30 -30.5525 0.19085E-30 -30.7193 0.68112E+00 -0.1668 5 HCO3- 0.21956E-24 -24.6584 0.19655E-24 -24.7065 0.89519E+00 -0.0481 6 HS- 0.11062E-04 -4.9562 0.99002E-05 -5.0044 0.89494E+00 -0.0482 7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.25165E-02 -2.5992 0.17100E-02 -2.7670 0.67950E+00 -0.1678 9 Mg++ 0.19136E-06 -6.7181 0.12988E-06 -6.8864 0.67873E+00 -0.1683 10 Fe++ 0.32062E-10 -10.4940 0.21767E-10 -10.6622 0.67891E+00 -0.1682 11 Na+ 0.25527E-03 -3.5930 0.22841E-03 -3.6413 0.89478E+00 -0.0483 12 HSiO3- 0.76773E-07 -7.1148 0.68706E-07 -7.1630 0.89492E+00 -0.0482 13 Ca(HSiO3)+ 0.13401E-08 -8.8729 0.11997E-08 -8.9209 0.89521E+00 -0.0481 14 Mg(HSiO3)+ 0.18101E-12 -12.7423 0.16204E-12 -12.7904 0.89521E+00 -0.0481 15 NaHSiO3,aq 0.10607E-08 -8.9744 0.10607E-08 -8.9744 0.10000E+01 0.0000 16 CH4,aq 0.13117E-04 -4.8822 0.13108E-04 -4.8825 0.99929E+00 -0.0003 17 C2H6,aq 0.16920E-19 -19.7716 0.16908E-19 -19.7719 0.99929E+00 -0.0003 26 CaCl+ 0.13979E-06 -6.8545 0.12514E-06 -6.9026 0.89521E+00 -0.0481 27 CaCl2,aq 0.79774E-11 -11.0981 0.79774E-11 -11.0981 0.10000E+01 0.0000 28 CaOH+ 0.12843E-03 -3.8913 0.11498E-03 -3.9394 0.89521E+00 -0.0481 30 HCl,aq 0.61418E-16 -16.2117 0.61418E-16 -16.2117 0.10000E+01 0.0000 35 FeCl+ 0.24115E-14 -14.6177 0.21588E-14 -14.6658 0.89521E+00 -0.0481 38 FeO,aq 0.18105E-07 -7.7422 0.18105E-07 -7.7422 0.10000E+01 0.0000 39 FeOH+ 0.54302E-08 -8.2652 0.48612E-08 -8.3133 0.89521E+00 -0.0481 40 HFeO2- 0.14754E-04 -4.8311 0.13204E-04 -4.8793 0.89492E+00 -0.0482 41 FeO+ 0.85177E-18 -18.0697 0.76251E-18 -18.1178 0.89521E+00 -0.0481 43 FeO2- 0.19037E-10 -10.7204 0.17037E-10 -10.7686 0.89492E+00 -0.0482 44 HFeO2,aq 0.14829E-12 -12.8289 0.14829E-12 -12.8289 0.10000E+01 0.0000 45 H2,aq 0.65505E-02 -2.1837 0.65459E-02 -2.1840 0.99929E+00 -0.0003 48 MgCl+ 0.15250E-10 -10.8167 0.13652E-10 -10.8648 0.89521E+00 -0.0481 49 MgOH+ 0.13812E-06 -6.8598 0.12364E-06 -6.9078 0.89521E+00 -0.0481 50 NaCl,aq 0.54719E-08 -8.2619 0.54719E-08 -8.2619 0.10000E+01 0.0000 51 NaOH,aq 0.65748E-06 -6.1821 0.65748E-06 -6.1821 0.10000E+01 0.0000 53 OH- 0.52309E-02 -2.2814 0.46806E-02 -2.3297 0.89480E+00 -0.0483 56 H2S,aq 0.20882E-09 -9.6802 0.20867E-09 -9.6805 0.99929E+00 -0.0003 Charge balance for all species = -.3824E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2426122E-11 -.7042188E-02 -.7096530E+01 0.0000 2 H2O 0.1000000E+01 0.5552020E+02 0.9999915E+06 0.0000 3 Cl- 0.1606245E-03 0.1607698E-03 0.5698508E+01 7.8194 4 SO4-- 0.2801972E-30 -.1650754E-02 -.1585389E+03 -7.3956 5 HCO3- 0.2195650E-24 0.1311709E-04 0.8001907E+00 -13.0447 6 HS- 0.1106235E-04 0.1661817E-02 0.5494742E+02 6.6575 7 H4SiO4 0.1036722E-08 0.8021105E-07 0.7707809E-02 -8.9843 8 Ca++ 0.2516539E-02 0.2645115E-02 0.1059874E+03 20.5567 9 Mg++ 0.1913615E-06 0.3294920E-06 0.8008834E-02 16.4372 10 Fe++ 0.3206194E-10 0.1477809E-04 0.8251288E+00 12.6615 11 Na+ 0.2552744E-03 0.2559384E-03 0.5882669E+01 8.0206 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6152512E+00 -.7016908E-02 -.6082343E+00 0.0000000E+00 2 H2O 0.5545736E+02 0.5532089E+02 0.1364705E+00 0.0000000E+00 3 Cl- 0.1601926E-03 0.1601926E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5395124E-03 -.1644828E-02 0.2184340E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3231103E-03 0.1655851E-02 -.1978961E-02 0.0000000E+00 7 H4SiO4 0.1790123E+00 0.7992311E-07 0.1790123E+00 0.0000000E+00 8 Ca++ 0.2635619E-02 0.2635619E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2788949E+00 0.3283091E-06 0.2788945E+00 0.0000000E+00 10 Fe++ 0.2643219E-01 0.1472503E-04 0.2641747E-01 0.0000000E+00 11 Na+ 0.2550196E-03 0.2550196E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6939E-16 Mass of aqueous solution: 0.996631E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 24.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1038E-01 -1.984 0.6052 -0.218 2.205 0.2556 lizardite 0.8951E-01 -1.048 24.80 1.395 90.36 9.529 magnetite 0.8737E-02 -2.059 2.023 0.306 7.369 0.3890 troilite-low 0.2054E-03 -3.687 0.1805E-01 -1.743 0.6577E-01 0.3734E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 27.448858 g Volume = 10.176875 cm3 Porosity: 5.7662% V(tot) - V(min): 0.62273E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 24.4990000 g log = 1.3891 Original solution: 999.9993000 g Original solution / Rock added: 40.82 (Water/Rock Ratio), log = 1.6109 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.4300 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4694E-02 0.7832 0.3099E-01 0.3957E-01 CO2,gas 0.2996E-29 1.1024 0.2784E-28 0.2525E-28 CH4,gas 0.1134E-02 1.1478 0.1097E-01 0.9556E-02 H2,gas 0.9942E+00 1.0056 0.8427E+01 0.8381E+01 H2S,gas 0.2175E-09 0.9438 0.1730E-08 0.1833E-08 S2,gas 0.1947E-45 1.0000 0.1642E-44 0.1642E-44 CO,gas 0.8654E-32 1.0000 0.7295E-31 0.7295E-31 SO3,gas 0.1430E-78 1.0000 0.1205E-77 0.1205E-77 O2,gas 0.2431E-19 1.0000 0.2049E-18 0.2049E-18 SO2,gas 0.1681E-48 1.0000 0.1417E-47 0.1417E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.37 -29.56 -9.852 0.40322E+05 -28.555 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40381E+04 -1.960 4 H2,gas 9.42 9.34 -0.07 -0.042 0.10137E+03 0.926 5 H2S,gas -6.90 -16.67 -9.76 -4.881 0.13318E+05 -8.762 6 S2,gas -6.24 -52.02 -45.78 -7.044 0.62463E+05 -44.785 7 CO,gas 5.11 -27.02 -32.14 -9.888 0.43844E+05 -31.137 8 SO3,gas 24.88 -54.04 -78.92 -19.730 0.10767E+06 -77.919 9 O2,gas 66.26 -18.69 -84.95 -56.631 0.11589E+06 -83.946 10 SO2,gas 4.15 -44.70 -48.85 -13.026 0.66644E+05 -47.849 11 HCl,gas 7.30 -15.50 -22.81 -11.403 0.31115E+05 -22.807 17 andradite 51.87 50.70 -1.17 -0.061 0.16002E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.03 -2.65 -0.265 0.36215E+04 36 hedenbergite 19.24 15.25 -3.99 -0.399 0.54452E+04 42 fayalite 19.91 16.34 -3.57 -0.510 0.48735E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.02 -2.56 -0.213 0.34862E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27588E+04 50 iron 24.46 22.01 -2.45 -0.516 0.33419E+04 59 magnesioferrite 36.36 32.42 -3.95 -0.322 0.53839E+04 62 monticellite 32.00 28.01 -3.99 -0.569 0.54381E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.777 0.42414E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.250 0.92821E+03 91 walstromite 14.76 11.57 -3.19 -0.637 0.43454E+04 92 wollastonite 13.43 11.57 -1.86 -0.372 0.25363E+04 93 pseudo-wollastonite 14.17 11.57 -2.60 -0.520 0.35473E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39305E+04 101 jennite 29.46 25.28 -4.17 -0.537 0.56917E+04 102 portlandite 22.80 20.56 -2.25 -0.450 0.30666E+04 103 tobermorite 11.34 8.14 -3.20 -0.873 0.43642E+04 106 ferrous-oxide 13.53 12.66 -0.87 -0.218 0.11909E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 24.4990000 g New total amount of reactant added: 25.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3785E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 25.4990000 Water: Moles liquid = 0.5530E+02 kg liquid = 0.9963E+00 Moles total = 0.5546E+02 kg total = 0.9990E+00 Activity = 0.9999 Stoichiometric ionic strength = .3180637E-02 Osmotic coef. = 0.9594 True ionic strength = .8242444E-02 Chg. balance for total moles = -.3785E-13 Max. difference allowed = 0.1611E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.23405E-11 -11.6307 0.20985E-11 -11.6781 0.89660E+00 -0.0474 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.16155E-03 -3.7917 0.14435E-03 -3.8406 0.89350E+00 -0.0489 4 SO4-- 0.25426E-30 -30.5947 0.17212E-30 -30.7642 0.67694E+00 -0.1695 5 HCO3- 0.19371E-24 -24.7128 0.17314E-24 -24.7616 0.89377E+00 -0.0488 6 HS- 0.11346E-04 -4.9452 0.10138E-04 -4.9941 0.89352E+00 -0.0489 7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.26149E-02 -2.5826 0.17658E-02 -2.7531 0.67528E+00 -0.1705 9 Mg++ 0.17869E-06 -6.7479 0.12053E-06 -6.9189 0.67449E+00 -0.1710 10 Fe++ 0.30352E-10 -10.5178 0.20477E-10 -10.6887 0.67467E+00 -0.1709 11 Na+ 0.25917E-03 -3.5864 0.23153E-03 -3.6354 0.89335E+00 -0.0490 12 HSiO3- 0.79825E-07 -7.0979 0.71324E-07 -7.1468 0.89350E+00 -0.0489 13 Ca(HSiO3)+ 0.14388E-08 -8.8420 0.12860E-08 -8.8908 0.89380E+00 -0.0488 14 Mg(HSiO3)+ 0.17464E-12 -12.7579 0.15609E-12 -12.8066 0.89380E+00 -0.0488 15 NaHSiO3,aq 0.11161E-08 -8.9523 0.11161E-08 -8.9523 0.10000E+01 0.0000 16 CH4,aq 0.13119E-04 -4.8821 0.13109E-04 -4.8824 0.99926E+00 -0.0003 17 C2H6,aq 0.16243E-19 -19.7893 0.16231E-19 -19.7897 0.99926E+00 -0.0003 26 CaCl+ 0.14518E-06 -6.8381 0.12977E-06 -6.8868 0.89380E+00 -0.0488 27 CaCl2,aq 0.83066E-11 -11.0806 0.83066E-11 -11.0806 0.10000E+01 0.0000 28 CaOH+ 0.13789E-03 -3.8605 0.12325E-03 -3.9092 0.89380E+00 -0.0488 30 HCl,aq 0.59411E-16 -16.2261 0.59411E-16 -16.2261 0.10000E+01 0.0000 35 FeCl+ 0.22817E-14 -14.6417 0.20394E-14 -14.6905 0.89380E+00 -0.0488 38 FeO,aq 0.18355E-07 -7.7362 0.18355E-07 -7.7362 0.10000E+01 0.0000 39 FeOH+ 0.53114E-08 -8.2748 0.47473E-08 -8.3236 0.89380E+00 -0.0488 40 HFeO2- 0.15553E-04 -4.8082 0.13896E-04 -4.8571 0.89350E+00 -0.0489 41 FeO+ 0.81620E-18 -18.0882 0.72951E-18 -18.1370 0.89380E+00 -0.0488 43 FeO2- 0.19659E-10 -10.7064 0.17565E-10 -10.7554 0.89350E+00 -0.0489 44 HFeO2,aq 0.14727E-12 -12.8319 0.14727E-12 -12.8319 0.10000E+01 0.0000 45 H2,aq 0.68255E-02 -2.1659 0.68204E-02 -2.1662 0.99926E+00 -0.0003 48 MgCl+ 0.14233E-10 -10.8467 0.12721E-10 -10.8955 0.89380E+00 -0.0488 49 MgOH+ 0.13326E-06 -6.8753 0.11911E-06 -6.9241 0.89380E+00 -0.0488 50 NaCl,aq 0.55697E-08 -8.2542 0.55697E-08 -8.2542 0.10000E+01 0.0000 51 NaOH,aq 0.69183E-06 -6.1600 0.69183E-06 -6.1600 0.10000E+01 0.0000 53 OH- 0.54389E-02 -2.2645 0.48589E-02 -2.3135 0.89337E+00 -0.0490 56 H2S,aq 0.20599E-09 -9.6862 0.20584E-09 -9.6865 0.99926E+00 -0.0003 Charge balance for all species = -.3785E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2340526E-11 -.7330751E-02 -.7387255E+01 0.0000 2 H2O 0.1000000E+01 0.5552070E+02 0.9999916E+06 0.0000 3 Cl- 0.1615529E-03 0.1617037E-03 0.5731560E+01 7.8375 4 SO4-- 0.2542630E-30 -.1719488E-02 -.1651387E+03 -7.4080 5 HCO3- 0.1937143E-24 0.1311901E-04 0.8003010E+00 -13.0835 6 HS- 0.1134561E-04 0.1730834E-02 0.5722896E+02 6.6840 7 H4SiO4 0.1036709E-08 0.8341676E-07 0.8015789E-02 -8.9843 8 Ca++ 0.2614854E-02 0.2752894E-02 0.1103051E+03 20.6031 9 Mg++ 0.1786907E-06 0.3119625E-06 0.7582685E-02 16.4373 10 Fe++ 0.3035151E-10 0.1557630E-04 0.8696890E+00 12.6674 11 Na+ 0.2591676E-03 0.2598661E-03 0.5972894E+01 8.0427 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6403650E+00 -.7303363E-02 -.6330617E+00 0.0000000E+00 2 H2O 0.5545531E+02 0.5531327E+02 0.1420417E+00 0.0000000E+00 3 Cl- 0.1610996E-03 0.1610996E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5604932E-03 -.1713064E-02 0.2273558E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3362990E-03 0.1724368E-02 -.2060667E-02 0.0000000E+00 7 H4SiO4 0.1863193E+00 0.8310512E-07 0.1863192E+00 0.0000000E+00 8 Ca++ 0.2742609E-02 0.2742609E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2902788E+00 0.3107970E-06 0.2902785E+00 0.0000000E+00 10 Fe++ 0.2751110E-01 0.1551810E-04 0.2749558E-01 0.0000000E+00 11 Na+ 0.2588952E-03 0.2588952E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.996494E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 25.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1080E-01 -1.967 0.6299 -0.201 2.205 0.2660 lizardite 0.9316E-01 -1.031 25.82 1.412 90.36 9.918 magnetite 0.9094E-02 -2.041 2.105 0.323 7.369 0.4049 troilite-low 0.2129E-03 -3.672 0.1871E-01 -1.728 0.6550E-01 0.3871E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 28.569243 g Volume = 10.592269 cm3 Porosity: 5.4228% V(tot) - V(min): 0.60733E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 25.4990000 g log = 1.4065 Original solution: 999.9993000 g Original solution / Rock added: 39.22 (Water/Rock Ratio), log = 1.5935 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.7799 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4556E-02 0.7748 0.3099E-01 0.4000E-01 CO2,gas 0.2425E-29 1.1094 0.2362E-28 0.2129E-28 CH4,gas 0.1081E-02 1.1562 0.1097E-01 0.9488E-02 H2,gas 0.9944E+00 1.0058 0.8781E+01 0.8730E+01 H2S,gas 0.2065E-09 0.9415 0.1707E-08 0.1813E-08 S2,gas 0.1676E-45 1.0000 0.1471E-44 0.1471E-44 CO,gas 0.7346E-32 1.0000 0.6450E-31 0.6450E-31 SO3,gas 0.1149E-78 1.0000 0.1009E-77 0.1009E-77 O2,gas 0.2150E-19 1.0000 0.1888E-18 0.1888E-18 SO2,gas 0.1407E-48 1.0000 0.1235E-47 0.1235E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.44 -29.63 -9.876 0.40419E+05 -28.627 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40380E+04 -1.960 4 H2,gas 9.42 9.36 -0.06 -0.032 0.77030E+02 0.944 5 H2S,gas -6.90 -16.67 -9.77 -4.884 0.13326E+05 -8.768 6 S2,gas -6.24 -52.07 -45.83 -7.051 0.62528E+05 -44.832 7 CO,gas 5.11 -27.08 -32.19 -9.905 0.43917E+05 -31.190 8 SO3,gas 24.88 -54.12 -79.00 -19.749 0.10777E+06 -77.996 9 O2,gas 66.26 -18.72 -84.98 -56.655 0.11594E+06 -83.982 10 SO2,gas 4.15 -44.76 -48.91 -13.042 0.66725E+05 -47.908 11 HCl,gas 7.30 -15.52 -22.82 -11.411 0.31135E+05 -22.821 17 andradite 51.87 50.83 -1.04 -0.054 0.14183E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.07 -2.61 -0.261 0.35582E+04 36 hedenbergite 19.24 15.30 -3.94 -0.394 0.53737E+04 42 fayalite 19.91 16.35 -3.56 -0.509 0.48573E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.03 -2.54 -0.211 0.34619E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27669E+04 50 iron 24.46 22.03 -2.43 -0.511 0.33094E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.323 0.53920E+04 62 monticellite 32.00 28.06 -3.94 -0.563 0.53747E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.776 0.42333E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.251 0.93224E+03 91 walstromite 14.76 11.62 -3.14 -0.628 0.42821E+04 92 wollastonite 13.43 11.62 -1.81 -0.363 0.24730E+04 93 pseudo-wollastonite 14.17 11.62 -2.55 -0.511 0.34840E+04 94 akaganeite 10.87 7.99 -2.88 -0.624 0.39346E+04 101 jennite 29.46 25.36 -4.09 -0.527 0.55862E+04 102 portlandite 22.80 20.60 -2.20 -0.440 0.30033E+04 103 tobermorite 11.34 8.18 -3.16 -0.862 0.43115E+04 106 ferrous-oxide 13.53 12.67 -0.87 -0.217 0.11827E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 25.4990000 g New total amount of reactant added: 26.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3794E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 26.4990000 Water: Moles liquid = 0.5529E+02 kg liquid = 0.9961E+00 Moles total = 0.5545E+02 kg total = 0.9990E+00 Activity = 0.9999 Stoichiometric ionic strength = .3297229E-02 Osmotic coef. = 0.9588 True ionic strength = .8550253E-02 Chg. balance for total moles = -.3794E-13 Max. difference allowed = 0.1620E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.22612E-11 -11.6457 0.20245E-11 -11.6937 0.89531E+00 -0.0480 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.16248E-03 -3.7892 0.14495E-03 -3.8388 0.89211E+00 -0.0496 4 SO4-- 0.23163E-30 -30.6352 0.15586E-30 -30.8073 0.67289E+00 -0.1721 5 HCO3- 0.17176E-24 -24.7651 0.15327E-24 -24.8145 0.89239E+00 -0.0494 6 HS- 0.11625E-04 -4.9346 0.10371E-04 -4.9842 0.89213E+00 -0.0496 7 H4SiO4 0.10367E-08 -8.9843 0.10367E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.27129E-02 -2.5666 0.18209E-02 -2.7397 0.67119E+00 -0.1732 9 Mg++ 0.16732E-06 -6.7764 0.11217E-06 -6.9501 0.67038E+00 -0.1737 10 Fe++ 0.28797E-10 -10.5407 0.19310E-10 -10.7142 0.67056E+00 -0.1736 11 Na+ 0.26306E-03 -3.5799 0.23464E-03 -3.6296 0.89196E+00 -0.0497 12 HSiO3- 0.82873E-07 -7.0816 0.73932E-07 -7.1312 0.89211E+00 -0.0496 13 Ca(HSiO3)+ 0.15404E-08 -8.8124 0.13746E-08 -8.8618 0.89242E+00 -0.0494 14 Mg(HSiO3)+ 0.16874E-12 -12.7728 0.15058E-12 -12.8222 0.89242E+00 -0.0494 15 NaHSiO3,aq 0.11724E-08 -8.9309 0.11724E-08 -8.9309 0.10000E+01 0.0000 16 CH4,aq 0.13121E-04 -4.8820 0.13111E-04 -4.8824 0.99923E+00 -0.0003 17 C2H6,aq 0.15619E-19 -19.8064 0.15607E-19 -19.8067 0.99923E+00 -0.0003 26 CaCl+ 0.15058E-06 -6.8222 0.13438E-06 -6.8717 0.89242E+00 -0.0494 27 CaCl2,aq 0.86377E-11 -11.0636 0.86377E-11 -11.0636 0.10000E+01 0.0000 28 CaOH+ 0.14763E-03 -3.8308 0.13175E-03 -3.8803 0.89242E+00 -0.0494 30 HCl,aq 0.57554E-16 -16.2399 0.57554E-16 -16.2399 0.10000E+01 0.0000 35 FeCl+ 0.21640E-14 -14.6647 0.19312E-14 -14.7142 0.89242E+00 -0.0494 38 FeO,aq 0.18598E-07 -7.7305 0.18598E-07 -7.7305 0.10000E+01 0.0000 39 FeOH+ 0.51999E-08 -8.2840 0.46404E-08 -8.3334 0.89242E+00 -0.0494 40 HFeO2- 0.16360E-04 -4.7862 0.14595E-04 -4.8358 0.89211E+00 -0.0496 41 FeO+ 0.78344E-18 -18.1060 0.69915E-18 -18.1554 0.89242E+00 -0.0494 43 FeO2- 0.20276E-10 -10.6930 0.18088E-10 -10.7426 0.89211E+00 -0.0496 44 HFeO2,aq 0.14631E-12 -12.8347 0.14631E-12 -12.8347 0.10000E+01 0.0000 45 H2,aq 0.71005E-02 -2.1487 0.70950E-02 -2.1490 0.99923E+00 -0.0003 48 MgCl+ 0.13322E-10 -10.8754 0.11889E-10 -10.9249 0.89242E+00 -0.0494 49 MgOH+ 0.12875E-06 -6.8902 0.11490E-06 -6.9397 0.89242E+00 -0.0494 50 NaCl,aq 0.56682E-08 -8.2466 0.56682E-08 -8.2466 0.10000E+01 0.0000 51 NaOH,aq 0.72678E-06 -6.1386 0.72678E-06 -6.1386 0.10000E+01 0.0000 53 OH- 0.56466E-02 -2.2482 0.50367E-02 -2.2979 0.89198E+00 -0.0496 56 H2S,aq 0.20330E-09 -9.6919 0.20314E-09 -9.6922 0.99923E+00 -0.0003 Charge balance for all species = -.3849E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2261168E-11 -.7619424E-02 -.7678085E+01 0.0000 2 H2O 0.1000000E+01 0.5552119E+02 0.9999917E+06 0.0000 3 Cl- 0.1624816E-03 0.1626379E-03 0.5764621E+01 7.8549 4 SO4-- 0.2316340E-30 -.1788242E-02 -.1717403E+03 -7.4199 5 HCO3- 0.1717555E-24 0.1312094E-04 0.8004114E+00 -13.1208 6 HS- 0.1162493E-04 0.1799867E-02 0.5951096E+02 6.7095 7 H4SiO4 0.1036696E-08 0.8662315E-07 0.8323828E-02 -8.9843 8 Ca++ 0.2712925E-02 0.2860705E-02 0.1146239E+03 20.6477 9 Mg++ 0.1673220E-06 0.2960892E-06 0.7196800E-02 16.4373 10 Fe++ 0.2879659E-10 0.1638430E-04 0.9147950E+00 12.6732 11 Na+ 0.2630613E-03 0.2637949E-03 0.6063143E+01 8.0641 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6654789E+00 -.7589844E-02 -.6578891E+00 0.0000000E+00 2 H2O 0.5545326E+02 0.5530565E+02 0.1476129E+00 0.0000000E+00 3 Cl- 0.1620065E-03 0.1620065E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5814740E-03 -.1781299E-02 0.2362773E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3494877E-03 0.1792879E-02 -.2142367E-02 0.0000000E+00 7 H4SiO4 0.1936262E+00 0.8628687E-07 0.1936261E+00 0.0000000E+00 8 Ca++ 0.2849599E-02 0.2849599E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3016627E+00 0.2949398E-06 0.3016624E+00 0.0000000E+00 10 Fe++ 0.2859001E-01 0.1632069E-04 0.2857369E-01 0.0000000E+00 11 Na+ 0.2627709E-03 0.2627709E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3469E-16 Mass of aqueous solution: 0.996356E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 26.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1122E-01 -1.950 0.6547 -0.184 2.205 0.2765 lizardite 0.9681E-01 -1.014 26.83 1.429 90.36 10.31 magnetite 0.9451E-02 -2.025 2.188 0.340 7.369 0.4208 troilite-low 0.2204E-03 -3.657 0.1937E-01 -1.713 0.6526E-01 0.4007E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 29.689627 g Volume = 11.007664 cm3 Porosity: 5.1031% V(tot) - V(min): 0.59194E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 26.4990000 g log = 1.4232 Original solution: 999.9993000 g Original solution / Rock added: 37.74 (Water/Rock Ratio), log = 1.5768 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.1296 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4429E-02 0.7664 0.3099E-01 0.4044E-01 CO2,gas 0.1979E-29 1.1167 0.2017E-28 0.1807E-28 CH4,gas 0.1032E-02 1.1648 0.1097E-01 0.9419E-02 H2,gas 0.9945E+00 1.0060 0.9134E+01 0.9080E+01 H2S,gas 0.1964E-09 0.9393 0.1684E-08 0.1793E-08 S2,gas 0.1451E-45 1.0000 0.1324E-44 0.1324E-44 CO,gas 0.6276E-32 1.0000 0.5730E-31 0.5730E-31 SO3,gas 0.9311E-79 1.0000 0.8501E-78 0.8501E-78 O2,gas 0.1911E-19 1.0000 0.1744E-18 0.1744E-18 SO2,gas 0.1186E-48 1.0000 0.1083E-47 0.1083E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.51 -29.70 -9.898 0.40513E+05 -28.695 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40379E+04 -1.960 4 H2,gas 9.42 9.38 -0.04 -0.022 0.53642E+02 0.961 5 H2S,gas -6.90 -16.68 -9.77 -4.887 0.13334E+05 -8.774 6 S2,gas -6.24 -52.11 -45.88 -7.058 0.62591E+05 -44.878 7 CO,gas 5.11 -27.13 -32.24 -9.921 0.43987E+05 -31.242 8 SO3,gas 24.88 -54.19 -79.07 -19.768 0.10787E+06 -78.071 9 O2,gas 66.26 -18.76 -85.02 -56.678 0.11599E+06 -84.016 10 SO2,gas 4.15 -44.82 -48.97 -13.057 0.66803E+05 -47.965 11 HCl,gas 7.30 -15.53 -22.84 -11.418 0.31154E+05 -22.835 17 andradite 51.87 50.96 -0.91 -0.047 0.12437E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.12 -2.56 -0.256 0.34974E+04 36 hedenbergite 19.24 15.35 -3.89 -0.389 0.53052E+04 42 fayalite 19.91 16.36 -3.55 -0.507 0.48417E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.05 -2.52 -0.210 0.34385E+04 49 hematite 18.00 15.97 -2.03 -0.247 0.27747E+04 50 iron 24.46 22.05 -2.40 -0.506 0.32782E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.53998E+04 62 monticellite 32.00 28.10 -3.90 -0.556 0.53140E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.774 0.42255E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.252 0.93612E+03 91 walstromite 14.76 11.66 -3.09 -0.619 0.42213E+04 92 wollastonite 13.43 11.66 -1.77 -0.354 0.24122E+04 93 pseudo-wollastonite 14.17 11.66 -2.51 -0.502 0.34232E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39385E+04 101 jennite 29.46 25.44 -4.02 -0.518 0.54848E+04 102 portlandite 22.80 20.65 -2.16 -0.431 0.29425E+04 103 tobermorite 11.34 8.22 -3.12 -0.852 0.42609E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.215 0.11750E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 26.4990000 g New total amount of reactant added: 27.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3814E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 27.4990000 Water: Moles liquid = 0.5528E+02 kg liquid = 0.9960E+00 Moles total = 0.5545E+02 kg total = 0.9990E+00 Activity = 0.9999 Stoichiometric ionic strength = .3413875E-02 Osmotic coef. = 0.9582 True ionic strength = .8857620E-02 Chg. balance for total moles = -.3814E-13 Max. difference allowed = 0.1629E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.21874E-11 -11.6601 0.19557E-11 -11.7087 0.89406E+00 -0.0486 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.16341E-03 -3.7867 0.14556E-03 -3.8370 0.89076E+00 -0.0502 4 SO4-- 0.21178E-30 -30.6741 0.14167E-30 -30.8487 0.66895E+00 -0.1746 5 HCO3- 0.15298E-24 -24.8154 0.13632E-24 -24.8655 0.89104E+00 -0.0501 6 HS- 0.11900E-04 -4.9244 0.10601E-04 -4.9747 0.89078E+00 -0.0502 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.28108E-02 -2.5512 0.18754E-02 -2.7269 0.66721E+00 -0.1757 9 Mg++ 0.15708E-06 -6.8039 0.10468E-06 -6.9802 0.66639E+00 -0.1763 10 Fe++ 0.27378E-10 -10.5626 0.18249E-10 -10.7388 0.66657E+00 -0.1762 11 Na+ 0.26696E-03 -3.5736 0.23775E-03 -3.6239 0.89060E+00 -0.0503 12 HSiO3- 0.85919E-07 -7.0659 0.76533E-07 -7.1162 0.89076E+00 -0.0502 13 Ca(HSiO3)+ 0.16447E-08 -8.7839 0.14656E-08 -8.8340 0.89107E+00 -0.0501 14 Mg(HSiO3)+ 0.16325E-12 -12.7871 0.14547E-12 -12.8372 0.89107E+00 -0.0501 15 NaHSiO3,aq 0.12298E-08 -8.9102 0.12298E-08 -8.9102 0.10000E+01 0.0000 16 CH4,aq 0.13123E-04 -4.8820 0.13112E-04 -4.8823 0.99921E+00 -0.0003 17 C2H6,aq 0.15040E-19 -19.8227 0.15029E-19 -19.8231 0.99921E+00 -0.0003 26 CaCl+ 0.15597E-06 -6.8070 0.13898E-06 -6.8571 0.89107E+00 -0.0501 27 CaCl2,aq 0.89710E-11 -11.0472 0.89710E-11 -11.0472 0.10000E+01 0.0000 28 CaOH+ 0.15763E-03 -3.8024 0.14046E-03 -3.8524 0.89107E+00 -0.0501 30 HCl,aq 0.55831E-16 -16.2531 0.55831E-16 -16.2531 0.10000E+01 0.0000 35 FeCl+ 0.20568E-14 -14.6868 0.18328E-14 -14.7369 0.89107E+00 -0.0501 38 FeO,aq 0.18835E-07 -7.7250 0.18835E-07 -7.7250 0.10000E+01 0.0000 39 FeOH+ 0.50948E-08 -8.2929 0.45399E-08 -8.3430 0.89107E+00 -0.0501 40 HFeO2- 0.17178E-04 -4.7650 0.15301E-04 -4.8153 0.89076E+00 -0.0502 41 FeO+ 0.75317E-18 -18.1231 0.67113E-18 -18.1732 0.89107E+00 -0.0501 43 FeO2- 0.20888E-10 -10.6801 0.18606E-10 -10.7303 0.89076E+00 -0.0502 44 HFeO2,aq 0.14538E-12 -12.8375 0.14538E-12 -12.8375 0.10000E+01 0.0000 45 H2,aq 0.73756E-02 -2.1322 0.73697E-02 -2.1325 0.99921E+00 -0.0003 48 MgCl+ 0.12503E-10 -10.9030 0.11141E-10 -10.9531 0.89107E+00 -0.0501 49 MgOH+ 0.12457E-06 -6.9046 0.11100E-06 -6.9547 0.89107E+00 -0.0501 50 NaCl,aq 0.57674E-08 -8.2390 0.57674E-08 -8.2390 0.10000E+01 0.0000 51 NaOH,aq 0.76232E-06 -6.1179 0.76232E-06 -6.1179 0.10000E+01 0.0000 53 OH- 0.58541E-02 -2.2325 0.52139E-02 -2.2828 0.89063E+00 -0.0503 56 H2S,aq 0.20075E-09 -9.6974 0.20059E-09 -9.6977 0.99921E+00 -0.0003 Charge balance for all species = -.3844E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2187383E-11 -.7908205E-02 -.7969020E+01 0.0000 2 H2O 0.1000000E+01 0.5552169E+02 0.9999918E+06 0.0000 3 Cl- 0.1634105E-03 0.1635723E-03 0.5797691E+01 7.8717 4 SO4-- 0.2117820E-30 -.1857014E-02 -.1783435E+03 -7.4313 5 HCO3- 0.1529840E-24 0.1312286E-04 0.8005218E+00 -13.1567 6 HS- 0.1190049E-04 0.1868915E-02 0.6179343E+02 6.7340 7 H4SiO4 0.1036683E-08 0.8983023E-07 0.8631927E-02 -8.9844 8 Ca++ 0.2810758E-02 0.2968548E-02 0.1189440E+03 20.6905 9 Mg++ 0.1570787E-06 0.2816578E-06 0.6845966E-02 16.4373 10 Fe++ 0.2737784E-10 0.1720182E-04 0.9604317E+00 12.6787 11 Na+ 0.2669556E-03 0.2677249E-03 0.6153417E+01 8.0848 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6905927E+00 -.7876349E-02 -.6827164E+00 0.0000000E+00 2 H2O 0.5545121E+02 0.5529803E+02 0.1531841E+00 0.0000000E+00 3 Cl- 0.1629134E-03 0.1629134E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6024547E-03 -.1849534E-02 0.2451988E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3626764E-03 0.1861386E-02 -.2224063E-02 0.0000000E+00 7 H4SiO4 0.2009331E+00 0.8946836E-07 0.2009330E+00 0.0000000E+00 8 Ca++ 0.2956589E-02 0.2956589E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3130467E+00 0.2805232E-06 0.3130464E+00 0.0000000E+00 10 Fe++ 0.2966892E-01 0.1713252E-04 0.2965178E-01 0.0000000E+00 11 Na+ 0.2666465E-03 0.2666465E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.9714E-16 Mass of aqueous solution: 0.996219E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 27.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1165E-01 -1.934 0.6794 -0.168 2.205 0.2869 lizardite 0.1005 -0.998 27.84 1.445 90.36 10.70 magnetite 0.9808E-02 -2.008 2.271 0.356 7.369 0.4366 troilite-low 0.2279E-03 -3.642 0.2004E-01 -1.698 0.6503E-01 0.4144E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 30.810011 g Volume = 11.423058 cm3 Porosity: 4.8047% V(tot) - V(min): 0.57654E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 27.4990000 g log = 1.4393 Original solution: 999.9993000 g Original solution / Rock added: 36.36 (Water/Rock Ratio), log = 1.5607 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.4794 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4312E-02 0.7581 0.3099E-01 0.4088E-01 CO2,gas 0.1626E-29 1.1242 0.1733E-28 0.1542E-28 CH4,gas 0.9863E-03 1.1736 0.1097E-01 0.9349E-02 H2,gas 0.9947E+00 1.0062 0.9488E+01 0.9429E+01 H2S,gas 0.1872E-09 0.9370 0.1663E-08 0.1775E-08 S2,gas 0.1262E-45 1.0000 0.1197E-44 0.1197E-44 CO,gas 0.5394E-32 1.0000 0.5114E-31 0.5114E-31 SO3,gas 0.7606E-79 1.0000 0.7210E-78 0.7210E-78 O2,gas 0.1705E-19 1.0000 0.1617E-18 0.1617E-18 SO2,gas 0.1007E-48 1.0000 0.9542E-48 0.9542E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.57 -29.76 -9.920 0.40603E+05 -28.761 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40379E+04 -1.960 4 H2,gas 9.42 9.40 -0.02 -0.013 0.31137E+02 0.977 5 H2S,gas -6.90 -16.68 -9.78 -4.890 0.13341E+05 -8.779 6 S2,gas -6.24 -52.16 -45.92 -7.065 0.62651E+05 -44.922 7 CO,gas 5.11 -27.18 -32.29 -9.936 0.44055E+05 -31.291 8 SO3,gas 24.88 -54.27 -79.14 -19.786 0.10797E+06 -78.142 9 O2,gas 66.26 -18.79 -85.05 -56.700 0.11603E+06 -84.049 10 SO2,gas 4.15 -44.87 -49.02 -13.072 0.66878E+05 -48.020 11 HCl,gas 7.30 -15.55 -22.85 -11.424 0.31172E+05 -22.848 17 andradite 51.87 51.08 -0.79 -0.041 0.10759E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.16 -2.52 -0.252 0.34390E+04 36 hedenbergite 19.24 15.40 -3.84 -0.384 0.52392E+04 42 fayalite 19.91 16.37 -3.54 -0.505 0.48267E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.07 -2.50 -0.209 0.34160E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27822E+04 50 iron 24.46 22.07 -2.38 -0.501 0.32482E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.324 0.54073E+04 62 monticellite 32.00 28.14 -3.85 -0.550 0.52555E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.773 0.42180E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93984E+03 91 walstromite 14.76 11.71 -3.05 -0.610 0.41628E+04 92 wollastonite 13.43 11.71 -1.73 -0.345 0.23538E+04 93 pseudo-wollastonite 14.17 11.71 -2.47 -0.493 0.33647E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39422E+04 101 jennite 29.46 25.51 -3.95 -0.509 0.53874E+04 102 portlandite 22.80 20.69 -2.11 -0.423 0.28841E+04 103 tobermorite 11.34 8.25 -3.09 -0.842 0.42122E+04 106 ferrous-oxide 13.53 12.68 -0.86 -0.214 0.11674E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 27.4990000 g New total amount of reactant added: 28.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3812E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 28.4990000 Water: Moles liquid = 0.5528E+02 kg liquid = 0.9958E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .3530574E-02 Osmotic coef. = 0.9576 True ionic strength = .9164553E-02 Chg. balance for total moles = -.3812E-13 Max. difference allowed = 0.1638E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.21186E-11 -11.6740 0.18916E-11 -11.7232 0.89284E+00 -0.0492 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16434E-03 -3.7843 0.14617E-03 -3.8351 0.88944E+00 -0.0509 4 SO4-- 0.19428E-30 -30.7116 0.12922E-30 -30.8887 0.66513E+00 -0.1771 5 HCO3- 0.13684E-24 -24.8638 0.12175E-24 -24.9145 0.88973E+00 -0.0507 6 HS- 0.12172E-04 -4.9146 0.10827E-04 -4.9655 0.88946E+00 -0.0509 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.29084E-02 -2.5364 0.19293E-02 -2.7146 0.66335E+00 -0.1783 9 Mg++ 0.14781E-06 -6.8303 0.97928E-07 -7.0091 0.66251E+00 -0.1788 10 Fe++ 0.26079E-10 -10.5837 0.17282E-10 -10.7624 0.66270E+00 -0.1787 11 Na+ 0.27085E-03 -3.5673 0.24086E-03 -3.6182 0.88927E+00 -0.0510 12 HSiO3- 0.88961E-07 -7.0508 0.79125E-07 -7.1017 0.88944E+00 -0.0509 13 Ca(HSiO3)+ 0.17519E-08 -8.7565 0.15588E-08 -8.8072 0.88976E+00 -0.0507 14 Mg(HSiO3)+ 0.15813E-12 -12.8010 0.14070E-12 -12.8517 0.88976E+00 -0.0507 15 NaHSiO3,aq 0.12881E-08 -8.8901 0.12881E-08 -8.8901 0.10000E+01 0.0000 16 CH4,aq 0.13125E-04 -4.8819 0.13114E-04 -4.8823 0.99918E+00 -0.0004 17 C2H6,aq 0.14504E-19 -19.8385 0.14492E-19 -19.8389 0.99918E+00 -0.0004 26 CaCl+ 0.16136E-06 -6.7922 0.14357E-06 -6.8429 0.88976E+00 -0.0507 27 CaCl2,aq 0.93064E-11 -11.0312 0.93064E-11 -11.0312 0.10000E+01 0.0000 28 CaOH+ 0.16790E-03 -3.7749 0.14939E-03 -3.8257 0.88976E+00 -0.0507 30 HCl,aq 0.54228E-16 -16.2658 0.54228E-16 -16.2658 0.10000E+01 0.0000 35 FeCl+ 0.19589E-14 -14.7080 0.17429E-14 -14.7587 0.88976E+00 -0.0507 38 FeO,aq 0.19066E-07 -7.7197 0.19066E-07 -7.7197 0.10000E+01 0.0000 39 FeOH+ 0.49957E-08 -8.3014 0.44450E-08 -8.3521 0.88976E+00 -0.0507 40 HFeO2- 0.18004E-04 -4.7446 0.16014E-04 -4.7955 0.88944E+00 -0.0509 41 FeO+ 0.72513E-18 -18.1396 0.64519E-18 -18.1903 0.88976E+00 -0.0507 43 FeO2- 0.21496E-10 -10.6676 0.19120E-10 -10.7185 0.88944E+00 -0.0509 44 HFeO2,aq 0.14450E-12 -12.8401 0.14450E-12 -12.8401 0.10000E+01 0.0000 45 H2,aq 0.76507E-02 -2.1163 0.76444E-02 -2.1167 0.99918E+00 -0.0004 48 MgCl+ 0.11763E-10 -10.9295 0.10466E-10 -10.9802 0.88976E+00 -0.0507 49 MgOH+ 0.12066E-06 -6.9184 0.10736E-06 -6.9692 0.88976E+00 -0.0507 50 NaCl,aq 0.58673E-08 -8.2316 0.58673E-08 -8.2316 0.10000E+01 0.0000 51 NaOH,aq 0.79845E-06 -6.0978 0.79845E-06 -6.0978 0.10000E+01 0.0000 53 OH- 0.60614E-02 -2.2174 0.53905E-02 -2.2684 0.88931E+00 -0.0509 56 H2S,aq 0.19832E-09 -9.7026 0.19815E-09 -9.7030 0.99918E+00 -0.0004 Charge balance for all species = -.3829E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2118595E-11 -.8197095E-02 -.8260059E+01 0.0000 2 H2O 0.1000000E+01 0.5552218E+02 0.9999920E+06 0.0000 3 Cl- 0.1643398E-03 0.1645070E-03 0.5830770E+01 7.8880 4 SO4-- 0.1942792E-30 -.1925806E-02 -.1849485E+03 -7.4423 5 HCO3- 0.1368426E-24 0.1312479E-04 0.8006323E+00 -13.1913 6 HS- 0.1217246E-04 0.1937978E-02 0.6407636E+02 6.7577 7 H4SiO4 0.1036670E-08 0.9303800E-07 0.8940089E-02 -8.9844 8 Ca++ 0.2908356E-02 0.3076422E-02 0.1232652E+03 20.7318 9 Mg++ 0.1478135E-06 0.2684881E-06 0.6525807E-02 16.4373 10 Fe++ 0.2607894E-10 0.1802861E-04 0.1006585E+01 12.6840 11 Na+ 0.2708505E-03 0.2716561E-03 0.6243716E+01 8.1049 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7157066E+00 -.8162877E-02 -.7075437E+00 0.0000000E+00 2 H2O 0.5544916E+02 0.5529041E+02 0.1587552E+00 0.0000000E+00 3 Cl- 0.1638203E-03 0.1638203E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6234355E-03 -.1917766E-02 0.2541202E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3758651E-03 0.1929888E-02 -.2305753E-02 0.0000000E+00 7 H4SiO4 0.2082400E+00 0.9264962E-07 0.2082399E+00 0.0000000E+00 8 Ca++ 0.3063579E-02 0.3063579E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3244306E+00 0.2673673E-06 0.3244303E+00 0.0000000E+00 10 Fe++ 0.3074783E-01 0.1795335E-04 0.3072987E-01 0.0000000E+00 11 Na+ 0.2705221E-03 0.2705221E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-16 Mass of aqueous solution: 0.996081E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 28.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1207E-01 -1.918 0.7041 -0.152 2.205 0.2973 lizardite 0.1041 -0.982 28.85 1.460 90.36 11.08 magnetite 0.1016E-01 -1.993 2.353 0.372 7.370 0.4525 troilite-low 0.2354E-03 -3.628 0.2070E-01 -1.684 0.6482E-01 0.4281E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 31.930393 g Volume = 11.838452 cm3 Porosity: 4.5255% V(tot) - V(min): 0.56115E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 28.4990000 g log = 1.4548 Original solution: 999.9993000 g Original solution / Rock added: 35.09 (Water/Rock Ratio), log = 1.5452 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.8290 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4205E-02 0.7499 0.3099E-01 0.4133E-01 CO2,gas 0.1346E-29 1.1321 0.1497E-28 0.1323E-28 CH4,gas 0.9440E-03 1.1826 0.1097E-01 0.9279E-02 H2,gas 0.9949E+00 1.0065 0.9842E+01 0.9778E+01 H2S,gas 0.1788E-09 0.9348 0.1643E-08 0.1758E-08 S2,gas 0.1104E-45 1.0000 0.1085E-44 0.1085E-44 CO,gas 0.4662E-32 1.0000 0.4582E-31 0.4582E-31 SO3,gas 0.6260E-79 1.0000 0.6153E-78 0.6153E-78 O2,gas 0.1529E-19 1.0000 0.1503E-18 0.1503E-18 SO2,gas 0.8593E-49 1.0000 0.8446E-48 0.8446E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.64 -29.82 -9.942 0.40689E+05 -28.825 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40378E+04 -1.960 4 H2,gas 9.42 9.41 -0.01 -0.004 0.94511E+01 0.993 5 H2S,gas -6.90 -16.69 -9.78 -4.892 0.13349E+05 -8.784 6 S2,gas -6.24 -52.20 -45.96 -7.071 0.62709E+05 -44.964 7 CO,gas 5.11 -27.23 -32.34 -9.950 0.44119E+05 -31.339 8 SO3,gas 24.88 -54.33 -79.21 -19.803 0.10807E+06 -78.211 9 O2,gas 66.26 -18.82 -85.08 -56.721 0.11607E+06 -84.081 10 SO2,gas 4.15 -44.92 -49.07 -13.086 0.66950E+05 -48.073 11 HCl,gas 7.30 -15.56 -22.86 -11.430 0.31189E+05 -22.861 17 andradite 51.87 51.20 -0.67 -0.035 0.91435E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.20 -2.48 -0.248 0.33827E+04 36 hedenbergite 19.24 15.45 -3.79 -0.379 0.51757E+04 42 fayalite 19.91 16.38 -3.53 -0.504 0.48122E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.08 -2.49 -0.207 0.33943E+04 49 hematite 18.00 15.96 -2.04 -0.248 0.27894E+04 50 iron 24.46 22.10 -2.36 -0.497 0.32193E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54145E+04 62 monticellite 32.00 28.18 -3.81 -0.544 0.51992E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42108E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94344E+03 91 walstromite 14.76 11.75 -3.01 -0.602 0.41066E+04 92 wollastonite 13.43 11.75 -1.68 -0.337 0.22975E+04 93 pseudo-wollastonite 14.17 11.75 -2.43 -0.485 0.33085E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39458E+04 101 jennite 29.46 25.58 -3.88 -0.500 0.52936E+04 102 portlandite 22.80 20.73 -2.07 -0.415 0.28278E+04 103 tobermorite 11.34 8.29 -3.05 -0.833 0.41653E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11602E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 28.4990000 g New total amount of reactant added: 29.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3832E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 29.4990000 Water: Moles liquid = 0.5527E+02 kg liquid = 0.9957E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .3647324E-02 Osmotic coef. = 0.9570 True ionic strength = .9471059E-02 Chg. balance for total moles = -.3832E-13 Max. difference allowed = 0.1647E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.20543E-11 -11.6873 0.18317E-11 -11.7371 0.89165E+00 -0.0498 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16527E-03 -3.7818 0.14678E-03 -3.8333 0.88815E+00 -0.0515 4 SO4-- 0.17878E-30 -30.7477 0.11825E-30 -30.9272 0.66142E+00 -0.1795 5 HCO3- 0.12289E-24 -24.9105 0.10918E-24 -24.9619 0.88845E+00 -0.0514 6 HS- 0.12441E-04 -4.9051 0.11050E-04 -4.9566 0.88817E+00 -0.0515 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.30057E-02 -2.5221 0.19826E-02 -2.7028 0.65960E+00 -0.1807 9 Mg++ 0.13940E-06 -6.8557 0.91830E-07 -7.0370 0.65874E+00 -0.1813 10 Fe++ 0.24886E-10 -10.6040 0.16398E-10 -10.7852 0.65893E+00 -0.1812 11 Na+ 0.27475E-03 -3.5611 0.24397E-03 -3.6127 0.88798E+00 -0.0516 12 HSiO3- 0.92001E-07 -7.0362 0.81710E-07 -7.0877 0.88815E+00 -0.0515 13 Ca(HSiO3)+ 0.18618E-08 -8.7301 0.16542E-08 -8.7814 0.88847E+00 -0.0514 14 Mg(HSiO3)+ 0.15335E-12 -12.8143 0.13625E-12 -12.8657 0.88847E+00 -0.0514 15 NaHSiO3,aq 0.13473E-08 -8.8705 0.13473E-08 -8.8705 0.10000E+01 0.0000 16 CH4,aq 0.13127E-04 -4.8818 0.13116E-04 -4.8822 0.99915E+00 -0.0004 17 C2H6,aq 0.14004E-19 -19.8537 0.13992E-19 -19.8541 0.99915E+00 -0.0004 26 CaCl+ 0.16676E-06 -6.7779 0.14816E-06 -6.8293 0.88847E+00 -0.0514 27 CaCl2,aq 0.96440E-11 -11.0157 0.96440E-11 -11.0157 0.10000E+01 0.0000 28 CaOH+ 0.17844E-03 -3.7485 0.15854E-03 -3.7999 0.88847E+00 -0.0514 30 HCl,aq 0.52733E-16 -16.2779 0.52733E-16 -16.2779 0.10000E+01 0.0000 35 FeCl+ 0.18692E-14 -14.7284 0.16607E-14 -14.7797 0.88847E+00 -0.0514 38 FeO,aq 0.19292E-07 -7.7146 0.19292E-07 -7.7146 0.10000E+01 0.0000 39 FeOH+ 0.49020E-08 -8.3096 0.43553E-08 -8.3610 0.88847E+00 -0.0514 40 HFeO2- 0.18840E-04 -4.7249 0.16733E-04 -4.7764 0.88815E+00 -0.0515 41 FeO+ 0.69908E-18 -18.1555 0.62111E-18 -18.2068 0.88847E+00 -0.0514 43 FeO2- 0.22100E-10 -10.6556 0.19628E-10 -10.7071 0.88815E+00 -0.0515 44 HFeO2,aq 0.14365E-12 -12.8427 0.14365E-12 -12.8427 0.10000E+01 0.0000 45 H2,aq 0.79260E-02 -2.1009 0.79192E-02 -2.1013 0.99915E+00 -0.0004 48 MgCl+ 0.11093E-10 -10.9549 0.98559E-11 -11.0063 0.88847E+00 -0.0514 49 MgOH+ 0.11701E-06 -6.9318 0.10396E-06 -6.9831 0.88847E+00 -0.0514 50 NaCl,aq 0.59680E-08 -8.2242 0.59680E-08 -8.2242 0.10000E+01 0.0000 51 NaOH,aq 0.83517E-06 -6.0782 0.83517E-06 -6.0782 0.10000E+01 0.0000 53 OH- 0.62686E-02 -2.2028 0.55666E-02 -2.2544 0.88802E+00 -0.0516 56 H2S,aq 0.19600E-09 -9.7077 0.19583E-09 -9.7081 0.99915E+00 -0.0004 Charge balance for all species = -.3869E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2054308E-11 -.8486092E-02 -.8551200E+01 0.0000 2 H2O 0.1000000E+01 0.5552267E+02 0.9999921E+06 0.0000 3 Cl- 0.1652693E-03 0.1654420E-03 0.5863858E+01 7.9038 4 SO4-- 0.1787761E-30 -.1994616E-02 -.1915552E+03 -7.4529 5 HCO3- 0.1228871E-24 0.1312671E-04 0.8007427E+00 -13.2247 6 HS- 0.1244102E-04 0.2007058E-02 0.6635978E+02 6.7805 7 H4SiO4 0.1036658E-08 0.9624649E-07 0.9248314E-02 -8.9844 8 Ca++ 0.3005723E-02 0.3184328E-02 0.1275876E+03 20.7715 9 Mg++ 0.1394027E-06 0.2564283E-06 0.6232629E-02 16.4373 10 Fe++ 0.2488600E-10 0.1886443E-04 0.1053242E+01 12.6891 11 Na+ 0.2747459E-03 0.2755884E-03 0.6334040E+01 8.1245 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7408204E+00 -.8449427E-02 -.7323710E+00 0.0000000E+00 2 H2O 0.5544711E+02 0.5528279E+02 0.1643263E+00 0.0000000E+00 3 Cl- 0.1647272E-03 0.1647272E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6444163E-03 -.1985998E-02 0.2630415E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3890538E-03 0.1998386E-02 -.2387440E-02 0.0000000E+00 7 H4SiO4 0.2155470E+00 0.9583065E-07 0.2155469E+00 0.0000000E+00 8 Ca++ 0.3170569E-02 0.3170569E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3358145E+00 0.2553204E-06 0.3358143E+00 0.0000000E+00 10 Fe++ 0.3182673E-01 0.1878292E-04 0.3180795E-01 0.0000000E+00 11 Na+ 0.2743977E-03 0.2743977E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.995944E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 29.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1249E-01 -1.903 0.7288 -0.137 2.205 0.3078 lizardite 0.1078 -0.967 29.86 1.475 90.36 11.47 magnetite 0.1052E-01 -1.978 2.436 0.387 7.370 0.4684 troilite-low 0.2430E-03 -3.614 0.2136E-01 -1.670 0.6462E-01 0.4418E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 33.050775 g Volume = 12.253846 cm3 Porosity: 4.2638% V(tot) - V(min): 0.54575E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 29.4990000 g log = 1.4698 Original solution: 999.9993000 g Original solution / Rock added: 33.90 (Water/Rock Ratio), log = 1.5302 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 10.1786 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4105E-02 0.7417 0.3099E-01 0.4178E-01 CO2,gas 0.1120E-29 1.1402 0.1300E-28 0.1140E-28 CH4,gas 0.9046E-03 1.1919 0.1098E-01 0.9208E-02 H2,gas 0.9950E+00 1.0067 0.1020E+02 0.1013E+02 H2S,gas 0.1711E-09 0.9326 0.1624E-08 0.1741E-08 S2,gas 0.9705E-46 1.0000 0.9878E-45 0.9878E-45 CO,gas 0.4050E-32 1.0000 0.4122E-31 0.4122E-31 SO3,gas 0.5187E-79 1.0000 0.5280E-78 0.5280E-78 O2,gas 0.1375E-19 1.0000 0.1400E-18 0.1400E-18 SO2,gas 0.7376E-49 1.0000 0.7508E-48 0.7508E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 4 H2,gas 9.42 9.43 0.01 0.005 -0.11474E+02 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 2 CO2,gas -6.81 -36.70 -29.89 -9.962 0.40773E+05 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40377E+04 5 H2S,gas -6.90 -16.69 -9.79 -4.895 0.13356E+05 6 S2,gas -6.24 -52.24 -46.01 -7.078 0.62764E+05 7 CO,gas 5.11 -27.27 -32.38 -9.965 0.44182E+05 8 SO3,gas 24.88 -54.40 -79.28 -19.819 0.10816E+06 10 SO2,gas 4.15 -44.97 -49.12 -13.100 0.67020E+05 11 HCl,gas 7.30 -15.57 -22.87 -11.437 0.31205E+05 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.85 -85.11 -56.741 0.11612E+06 -84.112 17 andradite 51.87 51.31 -0.56 -0.029 0.75860E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.24 -2.44 -0.244 0.33284E+04 36 hedenbergite 19.24 15.49 -3.75 -0.375 0.51145E+04 42 fayalite 19.91 16.39 -3.52 -0.502 0.47982E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.10 -2.47 -0.206 0.33734E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27964E+04 50 iron 24.46 22.12 -2.34 -0.492 0.31914E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54215E+04 62 monticellite 32.00 28.22 -3.77 -0.539 0.51450E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.770 0.42038E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94690E+03 91 walstromite 14.76 11.79 -2.97 -0.594 0.40523E+04 92 wollastonite 13.43 11.79 -1.64 -0.329 0.22433E+04 93 pseudo-wollastonite 14.17 11.79 -2.39 -0.477 0.32542E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39493E+04 101 jennite 29.46 25.64 -3.81 -0.491 0.52032E+04 102 portlandite 22.80 20.77 -2.03 -0.407 0.27736E+04 103 tobermorite 11.34 8.32 -3.02 -0.824 0.41201E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.211 0.11532E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 29.4990000 Water: Moles liquid = 0.5527E+02 kg liquid = 0.9957E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .3699888E-02 Osmotic coef. = 0.9567 True ionic strength = .9471056E-02 Chg. balance for total moles = -.3832E-13 Max. difference allowed = 0.1647E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.20543E-11 -11.6873 0.18317E-11 -11.7371 0.89165E+00 -0.0498 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16527E-03 -3.7818 0.14678E-03 -3.8333 0.88815E+00 -0.0515 4 SO4-- 0.19318E-30 -30.7140 0.12777E-30 -30.8936 0.66142E+00 -0.1795 5 HCO3- 0.13070E-24 -24.8837 0.11612E-24 -24.9351 0.88845E+00 -0.0514 6 HS- 0.12515E-04 -4.9026 0.11116E-04 -4.9541 0.88817E+00 -0.0515 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.30057E-02 -2.5221 0.19826E-02 -2.7028 0.65960E+00 -0.1807 9 Mg++ 0.13940E-06 -6.8557 0.91829E-07 -7.0370 0.65874E+00 -0.1813 10 Fe++ 0.24738E-10 -10.6066 0.16300E-10 -10.7878 0.65893E+00 -0.1812 11 Na+ 0.27475E-03 -3.5611 0.24397E-03 -3.6127 0.88798E+00 -0.0516 12 HSiO3- 0.92001E-07 -7.0362 0.81711E-07 -7.0877 0.88815E+00 -0.0515 13 Ca(HSiO3)+ 0.18618E-08 -8.7301 0.16542E-08 -8.7814 0.88848E+00 -0.0514 14 Mg(HSiO3)+ 0.15335E-12 -12.8143 0.13625E-12 -12.8657 0.88848E+00 -0.0514 15 NaHSiO3,aq 0.13473E-08 -8.8705 0.13473E-08 -8.8705 0.10000E+01 0.0000 16 CH4,aq 0.12998E-04 -4.8861 0.12987E-04 -4.8865 0.99914E+00 -0.0004 17 C2H6,aq 0.13978E-19 -19.8546 0.13966E-19 -19.8549 0.99914E+00 -0.0004 26 CaCl+ 0.16676E-06 -6.7779 0.14816E-06 -6.8293 0.88848E+00 -0.0514 27 CaCl2,aq 0.96440E-11 -11.0157 0.96440E-11 -11.0157 0.10000E+01 0.0000 28 CaOH+ 0.17844E-03 -3.7485 0.15854E-03 -3.7999 0.88848E+00 -0.0514 30 HCl,aq 0.52732E-16 -16.2779 0.52732E-16 -16.2779 0.10000E+01 0.0000 35 FeCl+ 0.18580E-14 -14.7309 0.16508E-14 -14.7823 0.88848E+00 -0.0514 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.48729E-08 -8.3122 0.43294E-08 -8.3636 0.88848E+00 -0.0514 40 HFeO2- 0.18728E-04 -4.7275 0.16634E-04 -4.7790 0.88815E+00 -0.0515 41 FeO+ 0.70116E-18 -18.1542 0.62296E-18 -18.2055 0.88848E+00 -0.0514 43 FeO2- 0.22166E-10 -10.6543 0.19687E-10 -10.7058 0.88815E+00 -0.0515 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77856E-02 -2.1087 0.77789E-02 -2.1091 0.99914E+00 -0.0004 48 MgCl+ 0.11093E-10 -10.9550 0.98558E-11 -11.0063 0.88848E+00 -0.0514 49 MgOH+ 0.11701E-06 -6.9318 0.10396E-06 -6.9831 0.88848E+00 -0.0514 50 NaCl,aq 0.59680E-08 -8.2242 0.59680E-08 -8.2242 0.10000E+01 0.0000 51 NaOH,aq 0.83518E-06 -6.0782 0.83518E-06 -6.0782 0.10000E+01 0.0000 53 OH- 0.62686E-02 -2.2028 0.55666E-02 -2.2544 0.88802E+00 -0.0516 56 H2S,aq 0.19717E-09 -9.7052 0.19700E-09 -9.7055 0.99914E+00 -0.0004 Charge balance for all species = -.3841E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2054292E-11 -.8450709E-02 -.8515549E+01 0.0000 2 H2O 0.1000000E+01 0.5552253E+02 0.9999899E+06 0.0000 3 Cl- 0.1652693E-03 0.1654420E-03 0.5863860E+01 7.9038 4 SO4-- 0.1931799E-30 -.1959403E-02 -.1881735E+03 -7.4193 5 HCO3- 0.1306984E-24 0.1299768E-04 0.7928717E+00 -13.1980 6 HS- 0.1251545E-04 0.1971919E-02 0.6519801E+02 6.7831 7 H4SiO4 0.1036664E-08 0.9624718E-07 0.9248383E-02 -8.9844 8 Ca++ 0.3005721E-02 0.3184328E-02 0.1275876E+03 20.7715 9 Mg++ 0.1394000E-06 0.2564244E-06 0.6232536E-02 16.4373 10 Fe++ 0.2473771E-10 0.1875244E-04 0.1046990E+01 12.6865 11 Na+ 0.2747459E-03 0.2755884E-03 0.6334042E+01 8.1245 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7408204E+00 -.8414197E-02 -.7323713E+00 -.3494795E-04 2 H2O 0.5544711E+02 0.5528265E+02 0.1643265E+00 0.1405042E-03 3 Cl- 0.1647272E-03 0.1647272E-03 0.1881695E-26 0.0000000E+00 4 SO4-- 0.6444163E-03 -.1950938E-02 0.2630430E-02 -.3507642E-04 5 HCO3- 0.1307000E-04 0.1294152E-04 0.0000000E+00 0.1284777E-06 6 HS- -.3890538E-03 0.1963399E-02 -.2387529E-02 0.3507642E-04 7 H4SiO4 0.2155470E+00 0.9583134E-07 0.2155469E+00 0.0000000E+00 8 Ca++ 0.3170569E-02 0.3170569E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3358145E+00 0.2553165E-06 0.3358143E+00 0.0000000E+00 10 Fe++ 0.3182673E-01 0.1867142E-04 0.3180806E-01 0.0000000E+00 11 Na+ 0.2743977E-03 0.2743977E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.995944E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 29.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1249E-01 -1.903 0.7288 -0.137 2.205 0.3078 lizardite 0.1078 -0.967 29.86 1.475 90.36 11.47 magnetite 0.1052E-01 -1.978 2.436 0.387 7.370 0.4684 troilite-low 0.2429E-03 -3.615 0.2135E-01 -1.671 0.6460E-01 0.4416E-02 H2,gas 0.1398E-03 -3.855 0.2824E-03 -3.549 95.74 0.3488 H2O,gas 0.5839E-06 -6.234 0.1052E-04 -4.978 3.565 0.1005E-02 CO2,gas 0.1708E-33 -33.767 0.7519E-32 -32.124 0.2549E-26 0.4950E-30 CH4,gas 0.1285E-06 -6.891 0.2061E-05 -5.686 0.6987 0.3781E-03 H2S,gas 0.2458E-13 -13.609 0.8377E-12 -12.077 0.2840E-06 0.5679E-10 S2,gas 0.1456E-49 -49.837 0.9334E-48 -48.030 0.3165E-42 0.3609E-46 CO,gas 0.6051E-36 -36.218 0.1695E-34 -34.771 0.5746E-29 0.1500E-32 SO3,gas 0.8016E-83 -83.096 0.6418E-81 -81.193 0.2176E-75 0.1987E-79 SO2,gas 0.1120E-52 -52.951 0.7173E-51 -51.144 0.2432E-45 0.2776E-49 HCl,gas 0.1882E-26 -26.725 0.6861E-25 -25.164 0.2326E-19 0.4665E-23 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 H2,gas 0.9949E+00 0.9949E+01 1.0066 1.001 H2O,gas 0.4156E-02 0.4156E-01 0.7457 -1.509 CO2,gas 0.1216E-29 0.1216E-28 1.1373 -28.859 CH4,gas 0.9144E-03 0.9144E-02 1.1884 -1.964 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.4307E-32 0.4307E-31 1.0000 -31.366 SO3,gas 0.5705E-79 0.5705E-78 1.0000 -78.244 SO2,gas 0.7969E-49 0.7969E-48 1.0000 -48.099 HCl,gas 0.1339E-22 0.1339E-21 1.0000 -21.873 Current weight percent of gas: 0.000029 % Solid products produced: Mass = 33.050783 g Volume = 12.253848 cm3 Porosity: 4.2638% V(tot) - V(min): 0.54575E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 29.4990000 g log = 1.4698 Original solution: 999.9993000 g Original solution / Rock added: 33.90 (Water/Rock Ratio), log = 1.5302 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.61392E-08 2 CO2,gas -6.81 -6.81 0.00 0.000 0.28113E-07 3 CH4,gas 3.97 3.97 0.00 0.000 0.27903E-07 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.24235E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 17 andradite 51.87 51.32 -0.55 -0.029 0.75503E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.24 -2.44 -0.244 0.33284E+04 36 hedenbergite 19.24 15.49 -3.75 -0.375 0.51180E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33840E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.22 -3.77 -0.539 0.51450E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03 91 walstromite 14.76 11.79 -2.97 -0.594 0.40523E+04 92 wollastonite 13.43 11.79 -1.64 -0.329 0.22433E+04 93 pseudo-wollastonite 14.17 11.79 -2.39 -0.477 0.32542E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.64 -3.81 -0.491 0.52032E+04 102 portlandite 22.80 20.77 -2.03 -0.407 0.27735E+04 103 tobermorite 11.34 8.32 -3.02 -0.824 0.41201E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 29.4990000 g New total amount of reactant added: 30.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3830E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 30.4990000 Water: Moles liquid = 0.5526E+02 kg liquid = 0.9955E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .3919591E-02 Osmotic coef. = 0.9556 True ionic strength = .9777138E-02 Chg. balance for total moles = -.3830E-13 Max. difference allowed = 0.1656E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.19940E-11 -11.7003 0.17757E-11 -11.7506 0.89049E+00 -0.0504 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16620E-03 -3.7794 0.14740E-03 -3.8315 0.88689E+00 -0.0521 4 SO4-- 0.20668E-30 -30.6847 0.13595E-30 -30.8666 0.65781E+00 -0.1819 5 HCO3- 0.13247E-24 -24.8779 0.11753E-24 -24.9299 0.88720E+00 -0.0520 6 HS- 0.12929E-04 -4.8884 0.11467E-04 -4.9406 0.88692E+00 -0.0521 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.31029E-02 -2.5082 0.20353E-02 -2.6914 0.65595E+00 -0.1831 9 Mg++ 0.13173E-06 -6.8803 0.86296E-07 -7.0640 0.65508E+00 -0.1837 10 Fe++ 0.23377E-10 -10.6312 0.15318E-10 -10.8148 0.65527E+00 -0.1836 11 Na+ 0.27864E-03 -3.5550 0.24708E-03 -3.6072 0.88672E+00 -0.0522 12 HSiO3- 0.95039E-07 -7.0221 0.84289E-07 -7.0742 0.88689E+00 -0.0521 13 Ca(HSiO3)+ 0.19744E-08 -8.7046 0.17518E-08 -8.7565 0.88723E+00 -0.0520 14 Mg(HSiO3)+ 0.14887E-12 -12.8272 0.13208E-12 -12.8792 0.88723E+00 -0.0520 15 NaHSiO3,aq 0.14075E-08 -8.8515 0.14075E-08 -8.8515 0.10000E+01 0.0000 16 CH4,aq 0.12755E-04 -4.8943 0.12743E-04 -4.8947 0.99909E+00 -0.0004 17 C2H6,aq 0.13459E-19 -19.8710 0.13447E-19 -19.8714 0.99909E+00 -0.0004 26 CaCl+ 0.17215E-06 -6.7641 0.15274E-06 -6.8160 0.88723E+00 -0.0520 27 CaCl2,aq 0.99840E-11 -11.0007 0.99840E-11 -11.0007 0.10000E+01 0.0000 28 CaOH+ 0.18923E-03 -3.7230 0.16789E-03 -3.7750 0.88723E+00 -0.0520 30 HCl,aq 0.51334E-16 -16.2896 0.51334E-16 -16.2896 0.10000E+01 0.0000 35 FeCl+ 0.17559E-14 -14.7555 0.15579E-14 -14.8075 0.88723E+00 -0.0520 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.47305E-08 -8.3251 0.41970E-08 -8.3771 0.88723E+00 -0.0520 40 HFeO2- 0.19347E-04 -4.7134 0.17159E-04 -4.7655 0.88689E+00 -0.0521 41 FeO+ 0.68066E-18 -18.1671 0.60390E-18 -18.2190 0.88723E+00 -0.0520 43 FeO2- 0.22898E-10 -10.6402 0.20308E-10 -10.6923 0.88689E+00 -0.0521 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77862E-02 -2.1087 0.77791E-02 -2.1091 0.99909E+00 -0.0004 48 MgCl+ 0.10483E-10 -10.9795 0.93009E-11 -11.0315 0.88723E+00 -0.0520 49 MgOH+ 0.11359E-06 -6.9446 0.10078E-06 -6.9966 0.88723E+00 -0.0520 50 NaCl,aq 0.60695E-08 -8.2168 0.60695E-08 -8.2168 0.10000E+01 0.0000 51 NaOH,aq 0.87252E-06 -6.0592 0.87252E-06 -6.0592 0.10000E+01 0.0000 53 OH- 0.64756E-02 -2.1887 0.57423E-02 -2.2409 0.88676E+00 -0.0522 56 H2S,aq 0.19718E-09 -9.7051 0.19700E-09 -9.7055 0.99909E+00 -0.0004 Charge balance for all species = -.3823E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1994039E-11 -.8670516E-02 -.8736971E+01 0.0000 2 H2O 0.1000000E+01 0.5552275E+02 0.9999856E+06 0.0000 3 Cl- 0.1661990E-03 0.1663773E-03 0.5896961E+01 7.9191 4 SO4-- 0.2066776E-30 -.1959292E-02 -.1881613E+03 -7.3653 5 HCO3- 0.1324727E-24 0.1275466E-04 0.7780409E+00 -13.1792 6 HS- 0.1292862E-04 0.1972221E-02 0.6520747E+02 6.8101 7 H4SiO4 0.1036664E-08 0.9945782E-07 0.9556815E-02 -8.9844 8 Ca++ 0.3102859E-02 0.3292265E-02 0.1319113E+03 20.8099 9 Mg++ 0.1317343E-06 0.2453381E-06 0.5963029E-02 16.4373 10 Fe++ 0.2337733E-10 0.1937080E-04 0.1081505E+01 12.6865 11 Na+ 0.2786419E-03 0.2795219E-03 0.6424395E+01 8.1435 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7659343E+00 -.8631787E-02 -.7571991E+00 -.1033629E-03 2 H2O 0.5544506E+02 0.5527475E+02 0.1698980E+00 0.4155514E-03 3 Cl- 0.1656341E-03 0.1656341E-03 0.5417675E-26 0.0000000E+00 4 SO4-- 0.6653971E-03 -.1950541E-02 0.2719673E-02 -.1037352E-03 5 HCO3- 0.1307000E-04 0.1269769E-04 0.0000000E+00 0.3723110E-06 6 HS- -.4022426E-03 0.1963412E-02 -.2469390E-02 0.1037352E-03 7 H4SiO4 0.2228539E+00 0.9901357E-07 0.2228538E+00 0.0000000E+00 8 Ca++ 0.3277560E-02 0.3277560E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3471984E+00 0.2442422E-06 0.3471982E+00 0.0000000E+00 10 Fe++ 0.3290564E-01 0.1928428E-04 0.3288636E-01 0.0000000E+00 11 Na+ 0.2782733E-03 0.2782733E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.995806E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 30.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1728E-05 -5.763 0.3111E-04 -4.507 3.567 0.2972E-02 CO2,gas 0.4951E-33 -33.305 0.2179E-31 -31.662 0.2498E-26 0.1436E-29 CH4,gas 0.3723E-06 -6.429 0.5972E-05 -5.224 0.6846 0.1097E-02 H2,gas 0.4135E-03 -3.384 0.8352E-03 -3.078 95.75 1.032 H2S,gas 0.7270E-13 -13.138 0.2478E-11 -11.606 0.2840E-06 0.1680E-09 S2,gas 0.4305E-49 -49.366 0.2761E-47 -47.559 0.3165E-42 0.1067E-45 CO,gas 0.1756E-35 -35.755 0.4918E-34 -34.308 0.5639E-29 0.4353E-32 SO3,gas 0.2370E-82 -82.625 0.1898E-80 -80.722 0.2176E-75 0.5876E-79 SO2,gas 0.3311E-52 -52.480 0.2121E-50 -50.673 0.2432E-45 0.8209E-49 HCl,gas 0.5418E-26 -26.266 0.1975E-24 -24.704 0.2265E-19 0.1343E-22 brucite 0.1292E-01 -1.889 0.7535 -0.123 2.205 0.3182 lizardite 0.1114 -0.953 30.88 1.490 90.36 11.86 magnetite 0.1088E-01 -1.963 2.518 0.401 7.370 0.4843 troilite-low 0.2503E-03 -3.602 0.2200E-01 -1.658 0.6439E-01 0.4550E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4157E-02 0.4157E-01 0.7455 -1.509 CO2,gas 0.1191E-29 0.1191E-28 1.1389 -28.867 CH4,gas 0.8959E-03 0.8959E-02 1.1902 -1.972 H2,gas 0.9949E+00 0.9949E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.4226E-32 0.4226E-31 1.0000 -31.374 SO3,gas 0.5704E-79 0.5704E-78 1.0000 -78.244 SO2,gas 0.7969E-49 0.7969E-48 1.0000 -48.099 HCl,gas 0.1304E-22 0.1304E-21 1.0000 -21.885 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000085 % Solid products produced: Mass = 34.171180 g Volume = 12.669244 cm3 Porosity: 4.0180% V(tot) - V(min): 0.53036E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 30.4990000 g log = 1.4843 Original solution: 999.9993000 g Original solution / Rock added: 32.79 (Water/Rock Ratio), log = 1.5157 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 0.42411E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 -0.18176E-10 3 CH4,gas 3.97 3.97 0.00 0.000 -0.16964E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 17 andradite 51.87 51.43 -0.44 -0.023 0.59791E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.28 -2.40 -0.240 0.32761E+04 36 hedenbergite 19.24 15.53 -3.71 -0.371 0.50656E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33840E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.26 -3.73 -0.533 0.50926E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03 91 walstromite 14.76 11.83 -2.93 -0.586 0.39999E+04 92 wollastonite 13.43 11.83 -1.61 -0.321 0.21909E+04 93 pseudo-wollastonite 14.17 11.83 -2.35 -0.469 0.32018E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.71 -3.75 -0.483 0.51159E+04 102 portlandite 22.80 20.81 -1.99 -0.399 0.27212E+04 103 tobermorite 11.34 8.35 -2.99 -0.815 0.40765E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 30.4990000 g New total amount of reactant added: 31.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3838E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 31.4990000 Water: Moles liquid = 0.5525E+02 kg liquid = 0.9954E+00 Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999 Stoichiometric ionic strength = .4139350E-02 Osmotic coef. = 0.9545 True ionic strength = .1008281E-01 Chg. balance for total moles = -.3838E-13 Max. difference allowed = 0.1665E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.19375E-11 -11.7128 0.17231E-11 -11.7637 0.88935E+00 -0.0509 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16713E-03 -3.7769 0.14802E-03 -3.8297 0.88566E+00 -0.0527 4 SO4-- 0.22064E-30 -30.6563 0.14437E-30 -30.8405 0.65430E+00 -0.1842 5 HCO3- 0.13418E-24 -24.8723 0.11888E-24 -24.9249 0.88598E+00 -0.0526 6 HS- 0.13341E-04 -4.8748 0.11816E-04 -4.9275 0.88569E+00 -0.0527 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.31998E-02 -2.4949 0.20875E-02 -2.6804 0.65240E+00 -0.1855 9 Mg++ 0.12473E-06 -6.9040 0.81262E-07 -7.0901 0.65151E+00 -0.1861 10 Fe++ 0.22134E-10 -10.6549 0.14425E-10 -10.8409 0.65171E+00 -0.1859 11 Na+ 0.28254E-03 -3.5489 0.25018E-03 -3.6017 0.88549E+00 -0.0528 12 HSiO3- 0.98074E-07 -7.0084 0.86861E-07 -7.0612 0.88566E+00 -0.0527 13 Ca(HSiO3)+ 0.20897E-08 -8.6799 0.18515E-08 -8.7325 0.88600E+00 -0.0526 14 Mg(HSiO3)+ 0.14466E-12 -12.8396 0.12817E-12 -12.8922 0.88600E+00 -0.0526 15 NaHSiO3,aq 0.14687E-08 -8.8331 0.14687E-08 -8.8331 0.10000E+01 0.0000 16 CH4,aq 0.12521E-04 -4.9024 0.12509E-04 -4.9028 0.99904E+00 -0.0004 17 C2H6,aq 0.12970E-19 -19.8871 0.12958E-19 -19.8875 0.99904E+00 -0.0004 26 CaCl+ 0.17756E-06 -6.7507 0.15732E-06 -6.8032 0.88600E+00 -0.0526 27 CaCl2,aq 0.10326E-10 -10.9861 0.10326E-10 -10.9861 0.10000E+01 0.0000 28 CaOH+ 0.20028E-03 -3.6984 0.17745E-03 -3.7509 0.88600E+00 -0.0526 30 HCl,aq 0.50024E-16 -16.3008 0.50024E-16 -16.3008 0.10000E+01 0.0000 35 FeCl+ 0.16627E-14 -14.7792 0.14732E-14 -14.8317 0.88600E+00 -0.0526 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.45968E-08 -8.3375 0.40728E-08 -8.3901 0.88600E+00 -0.0526 40 HFeO2- 0.19965E-04 -4.6997 0.17682E-04 -4.7525 0.88566E+00 -0.0527 41 FeO+ 0.66142E-18 -18.1795 0.58602E-18 -18.2321 0.88600E+00 -0.0526 43 FeO2- 0.23629E-10 -10.6265 0.20928E-10 -10.6793 0.88566E+00 -0.0527 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77867E-02 -2.1086 0.77792E-02 -2.1091 0.99904E+00 -0.0004 48 MgCl+ 0.99269E-11 -11.0032 0.87952E-11 -11.0558 0.88600E+00 -0.0526 49 MgOH+ 0.11038E-06 -6.9571 0.97799E-07 -7.0097 0.88600E+00 -0.0526 50 NaCl,aq 0.61716E-08 -8.2096 0.61716E-08 -8.2096 0.10000E+01 0.0000 51 NaOH,aq 0.91044E-06 -6.0408 0.91044E-06 -6.0408 0.10000E+01 0.0000 53 OH- 0.66824E-02 -2.1751 0.59175E-02 -2.2279 0.88553E+00 -0.0528 56 H2S,aq 0.19719E-09 -9.7051 0.19700E-09 -9.7055 0.99904E+00 -0.0004 Charge balance for all species = -.3874E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1937476E-11 -.8890387E-02 -.8958453E+01 0.0000 2 H2O 0.1000000E+01 0.5552297E+02 0.9999813E+06 0.0000 3 Cl- 0.1671291E-03 0.1673128E-03 0.5930071E+01 7.9340 4 SO4-- 0.2206426E-30 -.1959190E-02 -.1881499E+03 -7.3132 5 HCO3- 0.1341847E-24 0.1252124E-04 0.7637960E+00 -13.1612 6 HS- 0.1334141E-04 0.1972531E-02 0.6521718E+02 6.8362 7 H4SiO4 0.1036664E-08 0.1026693E-06 0.9865323E-02 -8.9844 8 Ca++ 0.3199772E-02 0.3400234E-02 0.1362362E+03 20.8470 9 Mg++ 0.1247300E-06 0.2351227E-06 0.5714693E-02 16.4373 10 Fe++ 0.2213433E-10 0.1998861E-04 0.1115990E+01 12.6865 11 Na+ 0.2825384E-03 0.2834565E-03 0.6514772E+01 8.1619 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7910482E+00 -.8849376E-02 -.7820270E+00 -.1717793E-03 2 H2O 0.5544301E+02 0.5526685E+02 0.1754695E+00 0.6905956E-03 3 Cl- 0.1665410E-03 0.1665410E-03 0.8773712E-26 0.0000000E+00 4 SO4-- 0.6863778E-03 -.1950152E-02 0.2808916E-02 -.1723858E-03 5 HCO3- 0.1307000E-04 0.1246348E-04 0.0000000E+00 0.6065171E-06 6 HS- -.4154313E-03 0.1963432E-02 -.2551249E-02 0.1723858E-03 7 H4SiO4 0.2301608E+00 0.1021957E-06 0.2301607E+00 0.0000000E+00 8 Ca++ 0.3384550E-02 0.3384550E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3585824E+00 0.2340381E-06 0.3585821E+00 0.0000000E+00 10 Fe++ 0.3398455E-01 0.1989640E-04 0.3396466E-01 0.0000000E+00 11 Na+ 0.2821489E-03 0.2821489E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.995668E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 31.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2872E-05 -5.542 0.5172E-04 -4.286 3.568 0.4939E-02 CO2,gas 0.8064E-33 -33.093 0.3549E-31 -31.450 0.2449E-26 0.2343E-29 CH4,gas 0.6065E-06 -6.217 0.9729E-05 -5.012 0.6712 0.1790E-02 H2,gas 0.6871E-03 -3.163 0.1388E-02 -2.858 95.76 1.714 H2S,gas 0.1208E-12 -12.918 0.4117E-11 -11.385 0.2841E-06 0.2791E-09 S2,gas 0.7155E-49 -49.145 0.4587E-47 -47.338 0.3165E-42 0.1774E-45 CO,gas 0.2864E-35 -35.543 0.8023E-34 -34.096 0.5536E-29 0.7101E-32 SO3,gas 0.3939E-82 -82.405 0.3154E-80 -80.501 0.2176E-75 0.9765E-79 SO2,gas 0.5503E-52 -52.259 0.3525E-50 -50.453 0.2432E-45 0.1364E-48 HCl,gas 0.8774E-26 -26.057 0.3199E-24 -24.495 0.2207E-19 0.2175E-22 brucite 0.1334E-01 -1.875 0.7782 -0.109 2.205 0.3286 lizardite 0.1151 -0.939 31.89 1.504 90.36 12.25 magnetite 0.1124E-01 -1.949 2.601 0.415 7.370 0.5002 troilite-low 0.2577E-03 -3.589 0.2265E-01 -1.645 0.6418E-01 0.4685E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4158E-02 0.4158E-01 0.7453 -1.509 CO2,gas 0.1168E-29 0.1168E-28 1.1406 -28.876 CH4,gas 0.8783E-03 0.8783E-02 1.1919 -1.980 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.4148E-32 0.4148E-31 1.0000 -31.382 SO3,gas 0.5704E-79 0.5704E-78 1.0000 -78.244 SO2,gas 0.7968E-49 0.7968E-48 1.0000 -48.099 HCl,gas 0.1270E-22 0.1270E-21 1.0000 -21.896 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000141 % Solid products produced: Mass = 35.291577 g Volume = 13.084641 cm3 Porosity: 3.7866% V(tot) - V(min): 0.51496E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 31.4990000 g log = 1.4983 Original solution: 999.9993000 g Original solution / Rock added: 31.75 (Water/Rock Ratio), log = 1.5017 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 0.00000E+00 2 CO2,gas -6.81 -6.81 0.00 0.000 -0.84821E-11 3 CH4,gas 3.97 3.97 0.00 0.000 -0.60586E-12 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 17 andradite 51.87 51.54 -0.33 -0.017 0.44607E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.32 -2.36 -0.236 0.32254E+04 36 hedenbergite 19.24 15.56 -3.68 -0.368 0.50150E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33840E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.30 -3.70 -0.528 0.50420E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03 91 walstromite 14.76 11.86 -2.89 -0.579 0.39493E+04 92 wollastonite 13.43 11.86 -1.57 -0.314 0.21403E+04 93 pseudo-wollastonite 14.17 11.86 -2.31 -0.462 0.31512E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.77 -3.69 -0.475 0.50315E+04 102 portlandite 22.80 20.85 -1.96 -0.391 0.26706E+04 103 tobermorite 11.34 8.38 -2.96 -0.807 0.40343E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 31.4990000 g New total amount of reactant added: 32.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3835E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 32.4990000 Water: Moles liquid = 0.5524E+02 kg liquid = 0.9952E+00 Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999 Stoichiometric ionic strength = .4359164E-02 Osmotic coef. = 0.9535 True ionic strength = .1038807E-01 Chg. balance for total moles = -.3835E-13 Max. difference allowed = 0.1674E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.18843E-11 -11.7249 0.16737E-11 -11.7763 0.88825E+00 -0.0515 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16806E-03 -3.7745 0.14864E-03 -3.8279 0.88446E+00 -0.0533 4 SO4-- 0.23508E-30 -30.6288 0.15300E-30 -30.8153 0.65087E+00 -0.1865 5 HCO3- 0.13584E-24 -24.8670 0.12019E-24 -24.9201 0.88478E+00 -0.0532 6 HS- 0.13754E-04 -4.8616 0.12165E-04 -4.9149 0.88449E+00 -0.0533 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.32965E-02 -2.4820 0.21392E-02 -2.6697 0.64894E+00 -0.1878 9 Mg++ 0.11831E-06 -6.9270 0.76669E-07 -7.1154 0.64803E+00 -0.1884 10 Fe++ 0.20995E-10 -10.6779 0.13610E-10 -10.8661 0.64823E+00 -0.1883 11 Na+ 0.28644E-03 -3.5430 0.25329E-03 -3.5964 0.88428E+00 -0.0534 12 HSiO3- 0.10111E-06 -6.9952 0.89425E-07 -7.0485 0.88446E+00 -0.0533 13 Ca(HSiO3)+ 0.22077E-08 -8.6561 0.19534E-08 -8.7092 0.88481E+00 -0.0532 14 Mg(HSiO3)+ 0.14070E-12 -12.8517 0.12449E-12 -12.9048 0.88481E+00 -0.0532 15 NaHSiO3,aq 0.15308E-08 -8.8151 0.15308E-08 -8.8151 0.10000E+01 0.0000 16 CH4,aq 0.12297E-04 -4.9102 0.12284E-04 -4.9106 0.99899E+00 -0.0004 17 C2H6,aq 0.12509E-19 -19.9028 0.12496E-19 -19.9032 0.99899E+00 -0.0004 26 CaCl+ 0.18296E-06 -6.7376 0.16189E-06 -6.7908 0.88481E+00 -0.0532 27 CaCl2,aq 0.10671E-10 -10.9718 0.10671E-10 -10.9718 0.10000E+01 0.0000 28 CaOH+ 0.21158E-03 -3.6745 0.18721E-03 -3.7277 0.88481E+00 -0.0532 30 HCl,aq 0.48794E-16 -16.3116 0.48794E-16 -16.3116 0.10000E+01 0.0000 35 FeCl+ 0.15775E-14 -14.8020 0.13958E-14 -14.8552 0.88481E+00 -0.0532 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.44711E-08 -8.3496 0.39560E-08 -8.4027 0.88481E+00 -0.0532 40 HFeO2- 0.20582E-04 -4.6865 0.18204E-04 -4.7398 0.88446E+00 -0.0533 41 FeO+ 0.64332E-18 -18.1916 0.56922E-18 -18.2447 0.88481E+00 -0.0532 43 FeO2- 0.24360E-10 -10.6133 0.21545E-10 -10.6666 0.88446E+00 -0.0533 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77872E-02 -2.1086 0.77793E-02 -2.1091 0.99899E+00 -0.0004 48 MgCl+ 0.94178E-11 -11.0260 0.83330E-11 -11.0792 0.88481E+00 -0.0532 49 MgOH+ 0.10736E-06 -6.9691 0.94995E-07 -7.0223 0.88481E+00 -0.0532 50 NaCl,aq 0.62745E-08 -8.2024 0.62745E-08 -8.2024 0.10000E+01 0.0000 51 NaOH,aq 0.94895E-06 -6.0228 0.94895E-06 -6.0228 0.10000E+01 0.0000 53 OH- 0.68890E-02 -2.1618 0.60921E-02 -2.2152 0.88433E+00 -0.0534 56 H2S,aq 0.19720E-09 -9.7051 0.19700E-09 -9.7055 0.99899E+00 -0.0004 Charge balance for all species = -.3862E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1884269E-11 -.9110321E-02 -.9179996E+01 0.0000 2 H2O 0.1000000E+01 0.5552319E+02 0.9999770E+06 0.0000 3 Cl- 0.1680594E-03 0.1682487E-03 0.5963191E+01 7.9485 4 SO4-- 0.2350756E-30 -.1959095E-02 -.1881392E+03 -7.2627 5 HCO3- 0.1358378E-24 0.1229684E-04 0.7501012E+00 -13.1438 6 HS- 0.1375383E-04 0.1972849E-02 0.6522714E+02 6.8614 7 H4SiO4 0.1036664E-08 0.1058817E-06 0.1017391E-01 -8.9844 8 Ca++ 0.3296466E-02 0.3508235E-02 0.1405623E+03 20.8829 9 Mg++ 0.1183112E-06 0.2256834E-06 0.5485224E-02 16.4373 10 Fe++ 0.2099524E-10 0.2060588E-04 0.1150443E+01 12.6865 11 Na+ 0.2864355E-03 0.2873922E-03 0.6605175E+01 8.1799 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8161620E+00 -.9066965E-02 -.8068548E+00 -.2401971E-03 2 H2O 0.5544096E+02 0.5525895E+02 0.1810410E+00 0.9656369E-03 3 Cl- 0.1674479E-03 0.1674479E-03 0.1196630E-25 0.0000000E+00 4 SO4-- 0.7073586E-03 -.1949771E-02 0.2898159E-02 -.2410288E-03 5 HCO3- 0.1307000E-04 0.1223832E-04 0.0000000E+00 0.8316831E-06 6 HS- -.4286200E-03 0.1963460E-02 -.2633109E-02 0.2410288E-03 7 H4SiO4 0.2374677E+00 0.1053778E-06 0.2374676E+00 0.0000000E+00 8 Ca++ 0.3491540E-02 0.3491540E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3699663E+00 0.2246094E-06 0.3699661E+00 0.0000000E+00 10 Fe++ 0.3506346E-01 0.2050781E-04 0.3504295E-01 0.0000000E+00 11 Na+ 0.2860245E-03 0.2860245E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.995530E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 32.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4017E-05 -5.396 0.7234E-04 -4.141 3.570 0.6904E-02 CO2,gas 0.1106E-32 -32.956 0.4866E-31 -31.313 0.2401E-26 0.3218E-29 CH4,gas 0.8317E-06 -6.080 0.1334E-04 -4.875 0.6583 0.2458E-02 H2,gas 0.9608E-03 -3.017 0.1941E-02 -2.712 95.77 2.397 H2S,gas 0.1689E-12 -12.772 0.5757E-11 -11.240 0.2841E-06 0.3903E-09 S2,gas 0.1000E-48 -49.000 0.6414E-47 -47.193 0.3165E-42 0.2480E-45 CO,gas 0.3933E-35 -35.405 0.1102E-33 -33.958 0.5436E-29 0.9750E-32 SO3,gas 0.5508E-82 -82.259 0.4410E-80 -80.356 0.2176E-75 0.1365E-78 SO2,gas 0.7694E-52 -52.114 0.4929E-50 -50.307 0.2432E-45 0.1907E-48 HCl,gas 0.1197E-25 -25.922 0.4363E-24 -24.360 0.2153E-19 0.2966E-22 brucite 0.1376E-01 -1.861 0.8029 -0.095 2.205 0.3391 lizardite 0.1187 -0.925 32.90 1.517 90.36 12.64 magnetite 0.1159E-01 -1.936 2.684 0.429 7.370 0.5161 troilite-low 0.2651E-03 -3.577 0.2330E-01 -1.633 0.6399E-01 0.4819E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4160E-02 0.4160E-01 0.7450 -1.509 CO2,gas 0.1145E-29 0.1145E-28 1.1422 -28.883 CH4,gas 0.8613E-03 0.8613E-02 1.1935 -1.988 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.4073E-32 0.4073E-31 1.0000 -31.390 SO3,gas 0.5704E-79 0.5704E-78 1.0000 -78.244 SO2,gas 0.7968E-49 0.7968E-48 1.0000 -48.099 HCl,gas 0.1239E-22 0.1239E-21 1.0000 -21.907 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000196 % Solid products produced: Mass = 36.411974 g Volume = 13.500038 cm3 Porosity: 3.5684% V(tot) - V(min): 0.49956E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 32.4990000 g log = 1.5119 Original solution: 999.9993000 g Original solution / Rock added: 30.77 (Water/Rock Ratio), log = 1.4881 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.42411E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 17 andradite 51.87 51.65 -0.22 -0.011 0.29919E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.35 -2.33 -0.233 0.31765E+04 36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49661E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.34 -3.66 -0.523 0.49930E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94515E+03 91 walstromite 14.76 11.90 -2.86 -0.572 0.39004E+04 92 wollastonite 13.43 11.90 -1.53 -0.307 0.20913E+04 93 pseudo-wollastonite 14.17 11.90 -2.27 -0.455 0.31023E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.83 -3.63 -0.467 0.49499E+04 102 portlandite 22.80 20.88 -1.92 -0.384 0.26216E+04 103 tobermorite 11.34 8.41 -2.93 -0.799 0.39935E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 32.4990000 g New total amount of reactant added: 33.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3843E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 33.4990000 Water: Moles liquid = 0.5524E+02 kg liquid = 0.9951E+00 Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999 Stoichiometric ionic strength = .4579035E-02 Osmotic coef. = 0.9524 True ionic strength = .1069293E-01 Chg. balance for total moles = -.3843E-13 Max. difference allowed = 0.1684E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.18341E-11 -11.7366 0.16272E-11 -11.7886 0.88716E+00 -0.0520 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16899E-03 -3.7721 0.14927E-03 -3.8260 0.88329E+00 -0.0539 4 SO4-- 0.24998E-30 -30.6021 0.16187E-30 -30.7908 0.64753E+00 -0.1887 5 HCO3- 0.13744E-24 -24.8619 0.12144E-24 -24.9156 0.88361E+00 -0.0537 6 HS- 0.14166E-04 -4.8488 0.12513E-04 -4.9026 0.88331E+00 -0.0539 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.33929E-02 -2.4694 0.21904E-02 -2.6595 0.64556E+00 -0.1901 9 Mg++ 0.11241E-06 -6.9492 0.72466E-07 -7.1399 0.64464E+00 -0.1907 10 Fe++ 0.19948E-10 -10.7001 0.12864E-10 -10.8906 0.64484E+00 -0.1905 11 Na+ 0.29033E-03 -3.5371 0.25639E-03 -3.5911 0.88310E+00 -0.0540 12 HSiO3- 0.10414E-06 -6.9824 0.91982E-07 -7.0363 0.88329E+00 -0.0539 13 Ca(HSiO3)+ 0.23282E-08 -8.6330 0.20573E-08 -8.6867 0.88364E+00 -0.0537 14 Mg(HSiO3)+ 0.13697E-12 -12.8634 0.12103E-12 -12.9171 0.88364E+00 -0.0537 15 NaHSiO3,aq 0.15939E-08 -8.7975 0.15939E-08 -8.7975 0.10000E+01 0.0000 16 CH4,aq 0.12081E-04 -4.9179 0.12068E-04 -4.9184 0.99894E+00 -0.0005 17 C2H6,aq 0.12072E-19 -19.9182 0.12059E-19 -19.9187 0.99894E+00 -0.0005 26 CaCl+ 0.18837E-06 -6.7250 0.16645E-06 -6.7787 0.88364E+00 -0.0537 27 CaCl2,aq 0.11018E-10 -10.9579 0.11018E-10 -10.9579 0.10000E+01 0.0000 28 CaOH+ 0.22313E-03 -3.6514 0.19717E-03 -3.7052 0.88364E+00 -0.0537 30 HCl,aq 0.47636E-16 -16.3221 0.47636E-16 -16.3221 0.10000E+01 0.0000 35 FeCl+ 0.14992E-14 -14.8241 0.13248E-14 -14.8779 0.88364E+00 -0.0537 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.43525E-08 -8.3613 0.38461E-08 -8.4150 0.88364E+00 -0.0537 40 HFeO2- 0.21199E-04 -4.6737 0.18725E-04 -4.7276 0.88329E+00 -0.0539 41 FeO+ 0.62627E-18 -18.2032 0.55339E-18 -18.2570 0.88364E+00 -0.0537 43 FeO2- 0.25090E-10 -10.6005 0.22161E-10 -10.6544 0.88329E+00 -0.0539 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77877E-02 -2.1086 0.77794E-02 -2.1091 0.99894E+00 -0.0005 48 MgCl+ 0.89507E-11 -11.0481 0.79092E-11 -11.1019 0.88364E+00 -0.0537 49 MgOH+ 0.10452E-06 -6.9808 0.92354E-07 -7.0345 0.88364E+00 -0.0537 50 NaCl,aq 0.63780E-08 -8.1953 0.63780E-08 -8.1953 0.10000E+01 0.0000 51 NaOH,aq 0.98804E-06 -6.0052 0.98804E-06 -6.0052 0.10000E+01 0.0000 53 OH- 0.70954E-02 -2.1490 0.62664E-02 -2.2030 0.88315E+00 -0.0540 56 H2S,aq 0.19721E-09 -9.7051 0.19700E-09 -9.7055 0.99894E+00 -0.0005 Charge balance for all species = -.3876E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1834122E-11 -.9330320E-02 -.9401599E+01 0.0000 2 H2O 0.1000000E+01 0.5552341E+02 0.9999728E+06 0.0000 3 Cl- 0.1689900E-03 0.1691847E-03 0.5996319E+01 7.9625 4 SO4-- 0.2499773E-30 -.1959007E-02 -.1881292E+03 -7.2137 5 HCO3- 0.1374352E-24 0.1208091E-04 0.7369237E+00 -13.1271 6 HS- 0.1416588E-04 0.1973173E-02 0.6523732E+02 6.8859 7 H4SiO4 0.1036664E-08 0.1090949E-06 0.1048257E-01 -8.9844 8 Ca++ 0.3392943E-02 0.3616268E-02 0.1448896E+03 20.9176 9 Mg++ 0.1124128E-06 0.2169382E-06 0.5272630E-02 16.4373 10 Fe++ 0.1994849E-10 0.2122261E-04 0.1184866E+01 12.6865 11 Na+ 0.2903332E-03 0.2913292E-03 0.6695603E+01 8.1975 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8412759E+00 -.9284552E-02 -.8316827E+00 -.3086163E-03 2 H2O 0.5543891E+02 0.5525106E+02 0.1866125E+00 0.1240676E-02 3 Cl- 0.1683549E-03 0.1683549E-03 0.1500997E-25 0.0000000E+00 4 SO4-- 0.7283394E-03 -.1949398E-02 0.2987402E-02 -.3096646E-03 5 HCO3- 0.1307000E-04 0.1202165E-04 0.0000000E+00 0.1048348E-05 6 HS- -.4418087E-03 0.1963494E-02 -.2714967E-02 0.3096646E-03 7 H4SiO4 0.2447747E+00 0.1085598E-06 0.2447745E+00 0.0000000E+00 8 Ca++ 0.3598530E-02 0.3598530E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3813502E+00 0.2158741E-06 0.3813500E+00 0.0000000E+00 10 Fe++ 0.3614237E-01 0.2111851E-04 0.3612125E-01 0.0000000E+00 11 Na+ 0.2899001E-03 0.2899001E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.995391E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 33.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5162E-05 -5.287 0.9297E-04 -4.032 3.571 0.8869E-02 CO2,gas 0.1394E-32 -32.856 0.6133E-31 -31.212 0.2356E-26 0.4062E-29 CH4,gas 0.1048E-05 -5.979 0.1682E-04 -4.774 0.6459 0.3102E-02 H2,gas 0.1234E-02 -2.909 0.2494E-02 -2.603 95.78 3.080 H2S,gas 0.2170E-12 -12.663 0.7397E-11 -11.131 0.2841E-06 0.5015E-09 S2,gas 0.1285E-48 -48.891 0.8241E-47 -47.084 0.3165E-42 0.3186E-45 CO,gas 0.4964E-35 -35.304 0.1390E-33 -33.857 0.5341E-29 0.1231E-31 SO3,gas 0.7076E-82 -82.150 0.5665E-80 -80.247 0.2176E-75 0.1754E-78 SO2,gas 0.9885E-52 -52.005 0.6332E-50 -50.198 0.2432E-45 0.2450E-48 HCl,gas 0.1501E-25 -25.824 0.5473E-24 -24.262 0.2102E-19 0.3721E-22 brucite 0.1419E-01 -1.848 0.8276 -0.082 2.205 0.3495 lizardite 0.1224 -0.912 33.91 1.530 90.36 13.03 magnetite 0.1195E-01 -1.923 2.766 0.442 7.371 0.5320 troilite-low 0.2724E-03 -3.565 0.2395E-01 -1.621 0.6381E-01 0.4953E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4161E-02 0.4161E-01 0.7448 -1.509 CO2,gas 0.1123E-29 0.1123E-28 1.1437 -28.891 CH4,gas 0.8450E-03 0.8450E-02 1.1951 -1.996 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.4001E-32 0.4001E-31 1.0000 -31.398 SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244 SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099 HCl,gas 0.1210E-22 0.1210E-21 1.0000 -21.917 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000252 % Solid products produced: Mass = 37.532371 g Volume = 13.915434 cm3 Porosity: 3.3624% V(tot) - V(min): 0.48417E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 33.4990000 g log = 1.5250 Original solution: 999.9993000 g Original solution / Rock added: 29.85 (Water/Rock Ratio), log = 1.4750 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.12117E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.60586E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 17 andradite 51.87 51.75 -0.12 -0.006 0.15696E+03 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31291E+04 36 hedenbergite 19.24 15.64 -3.61 -0.361 0.49186E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32055E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.37 -3.63 -0.518 0.49456E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.93 -2.82 -0.565 0.38530E+04 92 wollastonite 13.43 11.93 -1.50 -0.300 0.20439E+04 93 pseudo-wollastonite 14.17 11.93 -2.24 -0.448 0.30549E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.89 -3.57 -0.460 0.48708E+04 102 portlandite 22.80 20.92 -1.89 -0.377 0.25742E+04 103 tobermorite 11.34 8.44 -2.90 -0.791 0.39541E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 33.4990000 g New total amount of reactant added: 34.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3852E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 34.4990000 Water: Moles liquid = 0.5523E+02 kg liquid = 0.9949E+00 Moles total = 0.5544E+02 kg total = 0.9987E+00 Activity = 0.9999 Stoichiometric ionic strength = .4798961E-02 Osmotic coef. = 0.9514 True ionic strength = .1099741E-01 Chg. balance for total moles = -.3852E-13 Max. difference allowed = 0.1693E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17868E-11 -11.7479 0.15833E-11 -11.8004 0.88611E+00 -0.0525 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.16992E-03 -3.7698 0.14989E-03 -3.8242 0.88213E+00 -0.0545 4 SO4-- 0.26535E-30 -30.5762 0.17096E-30 -30.7671 0.64428E+00 -0.1909 5 HCO3- 0.13898E-24 -24.8570 0.12264E-24 -24.9114 0.88246E+00 -0.0543 6 HS- 0.14578E-04 -4.8363 0.12860E-04 -4.8908 0.88216E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34892E-02 -2.4573 0.22410E-02 -2.6496 0.64227E+00 -0.1923 9 Mg++ 0.10698E-06 -6.9707 0.68609E-07 -7.1636 0.64133E+00 -0.1929 10 Fe++ 0.18984E-10 -10.7216 0.12179E-10 -10.9144 0.64154E+00 -0.1928 11 Na+ 0.29423E-03 -3.5313 0.25949E-03 -3.5859 0.88194E+00 -0.0546 12 HSiO3- 0.10716E-06 -6.9700 0.94532E-07 -7.0244 0.88213E+00 -0.0545 13 Ca(HSiO3)+ 0.24512E-08 -8.6106 0.21632E-08 -8.6649 0.88249E+00 -0.0543 14 Mg(HSiO3)+ 0.13345E-12 -12.8747 0.11777E-12 -12.9290 0.88249E+00 -0.0543 15 NaHSiO3,aq 0.16579E-08 -8.7804 0.16579E-08 -8.7804 0.10000E+01 0.0000 16 CH4,aq 0.11873E-04 -4.9254 0.11860E-04 -4.9259 0.99889E+00 -0.0005 17 C2H6,aq 0.11660E-19 -19.9333 0.11647E-19 -19.9338 0.99889E+00 -0.0005 26 CaCl+ 0.19379E-06 -6.7127 0.17102E-06 -6.7670 0.88249E+00 -0.0543 27 CaCl2,aq 0.11368E-10 -10.9443 0.11368E-10 -10.9443 0.10000E+01 0.0000 28 CaOH+ 0.23493E-03 -3.6291 0.20732E-03 -3.6834 0.88249E+00 -0.0543 30 HCl,aq 0.46546E-16 -16.3321 0.46546E-16 -16.3321 0.10000E+01 0.0000 35 FeCl+ 0.14273E-14 -14.8455 0.12595E-14 -14.8998 0.88249E+00 -0.0543 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42407E-08 -8.3726 0.37423E-08 -8.4269 0.88249E+00 -0.0543 40 HFeO2- 0.21815E-04 -4.6612 0.19244E-04 -4.7157 0.88213E+00 -0.0545 41 FeO+ 0.61016E-18 -18.2146 0.53846E-18 -18.2688 0.88249E+00 -0.0543 43 FeO2- 0.25819E-10 -10.5881 0.22776E-10 -10.6425 0.88213E+00 -0.0545 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77882E-02 -2.1086 0.77796E-02 -2.1090 0.99889E+00 -0.0005 48 MgCl+ 0.85209E-11 -11.0695 0.75196E-11 -11.1238 0.88249E+00 -0.0543 49 MgOH+ 0.10183E-06 -6.9921 0.89863E-07 -7.0464 0.88249E+00 -0.0543 50 NaCl,aq 0.64823E-08 -8.1883 0.64823E-08 -8.1883 0.10000E+01 0.0000 51 NaOH,aq 0.10277E-05 -5.9881 0.10277E-05 -5.9881 0.10000E+01 0.0000 53 OH- 0.73017E-02 -2.1366 0.64401E-02 -2.1911 0.88200E+00 -0.0545 56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99889E+00 -0.0005 Charge balance for all species = -.3902E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1786777E-11 -.9550382E-02 -.9623263E+01 0.0000 2 H2O 0.1000000E+01 0.5552363E+02 0.9999685E+06 0.0000 3 Cl- 0.1699208E-03 0.1701211E-03 0.6029457E+01 7.9762 4 SO4-- 0.2653486E-30 -.1958926E-02 -.1881199E+03 -7.1662 5 HCO3- 0.1389796E-24 0.1187297E-04 0.7242334E+00 -13.1109 6 HS- 0.1457758E-04 0.1973504E-02 0.6524772E+02 6.9097 7 H4SiO4 0.1036664E-08 0.1123090E-06 0.1079132E-01 -8.9844 8 Ca++ 0.3489208E-02 0.3724333E-02 0.1492181E+03 20.9513 9 Mg++ 0.1069785E-06 0.2088161E-06 0.5075182E-02 16.4373 10 Fe++ 0.1898409E-10 0.2183882E-04 0.1219259E+01 12.6865 11 Na+ 0.2942314E-03 0.2952673E-03 0.6786056E+01 8.2146 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8663897E+00 -.9502139E-02 -.8565105E+00 -.3770366E-03 2 H2O 0.5543686E+02 0.5524316E+02 0.1921840E+00 0.1515712E-02 3 Cl- 0.1692618E-03 0.1692618E-03 0.1791759E-25 0.0000000E+00 4 SO4-- 0.7493202E-03 -.1949031E-02 0.3076644E-02 -.3782936E-03 5 HCO3- 0.1307000E-04 0.1181299E-04 0.0000000E+00 0.1257007E-05 6 HS- -.4549974E-03 0.1963535E-02 -.2796826E-02 0.3782936E-03 7 H4SiO4 0.2520816E+00 0.1117417E-06 0.2520815E+00 0.0000000E+00 8 Ca++ 0.3705520E-02 0.3705520E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3927342E+00 0.2077613E-06 0.3927339E+00 0.0000000E+00 10 Fe++ 0.3722128E-01 0.2172851E-04 0.3719955E-01 0.0000000E+00 11 Na+ 0.2937758E-03 0.2937758E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4163E-16 Mass of aqueous solution: 0.995253E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 34.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6308E-05 -5.200 0.1136E-03 -3.945 3.572 0.1083E-01 CO2,gas 0.1671E-32 -32.777 0.7354E-31 -31.133 0.2312E-26 0.4877E-29 CH4,gas 0.1257E-05 -5.901 0.2016E-04 -4.695 0.6340 0.3724E-02 H2,gas 0.1508E-02 -2.822 0.3046E-02 -2.516 95.79 3.763 H2S,gas 0.2652E-12 -12.576 0.9037E-11 -11.044 0.2842E-06 0.6126E-09 S2,gas 0.1570E-48 -48.804 0.1007E-46 -46.997 0.3166E-42 0.3892E-45 CO,gas 0.5960E-35 -35.225 0.1669E-33 -33.777 0.5249E-29 0.1477E-31 SO3,gas 0.8644E-82 -82.063 0.6921E-80 -80.160 0.2176E-75 0.2143E-78 SO2,gas 0.1208E-51 -51.918 0.7736E-50 -50.112 0.2432E-45 0.2993E-48 HCl,gas 0.1792E-25 -25.747 0.6533E-24 -24.185 0.2054E-19 0.4442E-22 brucite 0.1461E-01 -1.835 0.8523 -0.069 2.205 0.3599 lizardite 0.1260 -0.899 34.93 1.543 90.36 13.42 magnetite 0.1231E-01 -1.910 2.849 0.455 7.371 0.5479 troilite-low 0.2798E-03 -3.553 0.2460E-01 -1.609 0.6364E-01 0.5087E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4162E-02 0.4162E-01 0.7446 -1.509 CO2,gas 0.1102E-29 0.1102E-28 1.1452 -28.899 CH4,gas 0.8293E-03 0.8293E-02 1.1967 -2.003 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3932E-32 0.3932E-31 1.0000 -31.405 SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244 SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099 HCl,gas 0.1182E-22 0.1182E-21 1.0000 -21.927 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000308 % Solid products produced: Mass = 38.652769 g Volume = 14.330831 cm3 Porosity: 3.1674% V(tot) - V(min): 0.46877E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 34.4990000 g log = 1.5378 Original solution: 999.9993000 g Original solution / Rock added: 28.99 (Water/Rock Ratio), log = 1.4622 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 17 andradite 51.87 51.85 -0.01 -0.001 0.19102E+02 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30831E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48727E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.48997E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38070E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19980E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30089E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.94 -3.51 -0.453 0.47942E+04 102 portlandite 22.80 20.95 -1.85 -0.371 0.25282E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39158E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 34.4990000 g New total amount of reactant added: 35.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3871E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 35.4990000 Water: Moles liquid = 0.5522E+02 kg liquid = 0.9948E+00 Moles total = 0.5543E+02 kg total = 0.9987E+00 Activity = 0.9999 Stoichiometric ionic strength = .5018944E-02 Osmotic coef. = 0.9505 True ionic strength = .1130149E-01 Chg. balance for total moles = -.3871E-13 Max. difference allowed = 0.1702E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17420E-11 -11.7590 0.15418E-11 -11.8120 0.88507E+00 -0.0530 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17085E-03 -3.7674 0.15052E-03 -3.8224 0.88100E+00 -0.0550 4 SO4-- 0.28119E-30 -30.5510 0.18027E-30 -30.7441 0.64110E+00 -0.1931 5 HCO3- 0.14047E-24 -24.8524 0.12381E-24 -24.9073 0.88134E+00 -0.0549 6 HS- 0.14989E-04 -4.8242 0.13206E-04 -4.8792 0.88103E+00 -0.0550 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.35853E-02 -2.4455 0.22912E-02 -2.6399 0.63905E+00 -0.1945 9 Mg++ 0.10196E-06 -6.9916 0.65060E-07 -7.1867 0.63810E+00 -0.1951 10 Fe++ 0.18093E-10 -10.7425 0.11549E-10 -10.9374 0.63831E+00 -0.1950 11 Na+ 0.29813E-03 -3.5256 0.26259E-03 -3.5807 0.88080E+00 -0.0551 12 HSiO3- 0.11019E-06 -6.9579 0.97076E-07 -7.0129 0.88100E+00 -0.0550 13 Ca(HSiO3)+ 0.25768E-08 -8.5889 0.22711E-08 -8.6438 0.88136E+00 -0.0548 14 Mg(HSiO3)+ 0.13012E-12 -12.8857 0.11468E-12 -12.9405 0.88136E+00 -0.0548 15 NaHSiO3,aq 0.17229E-08 -8.7638 0.17229E-08 -8.7638 0.10000E+01 0.0000 16 CH4,aq 0.11673E-04 -4.9328 0.11659E-04 -4.9333 0.99884E+00 -0.0005 17 C2H6,aq 0.11268E-19 -19.9481 0.11255E-19 -19.9486 0.99884E+00 -0.0005 26 CaCl+ 0.19921E-06 -6.7007 0.17558E-06 -6.7555 0.88136E+00 -0.0548 27 CaCl2,aq 0.11720E-10 -10.9311 0.11720E-10 -10.9311 0.10000E+01 0.0000 28 CaOH+ 0.24696E-03 -3.6074 0.21767E-03 -3.6622 0.88136E+00 -0.0548 30 HCl,aq 0.45516E-16 -16.3418 0.45516E-16 -16.3418 0.10000E+01 0.0000 35 FeCl+ 0.13609E-14 -14.8662 0.11994E-14 -14.9210 0.88136E+00 -0.0548 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.41348E-08 -8.3835 0.36443E-08 -8.4384 0.88136E+00 -0.0548 40 HFeO2- 0.22431E-04 -4.6491 0.19762E-04 -4.7042 0.88100E+00 -0.0550 41 FeO+ 0.59493E-18 -18.2255 0.52435E-18 -18.2804 0.88136E+00 -0.0548 43 FeO2- 0.26548E-10 -10.5760 0.23389E-10 -10.6310 0.88100E+00 -0.0550 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77887E-02 -2.1085 0.77797E-02 -2.1090 0.99884E+00 -0.0005 48 MgCl+ 0.81245E-11 -11.0902 0.71606E-11 -11.1450 0.88136E+00 -0.0548 49 MgOH+ 0.99287E-07 -7.0031 0.87508E-07 -7.0580 0.88136E+00 -0.0548 50 NaCl,aq 0.65872E-08 -8.1813 0.65872E-08 -8.1813 0.10000E+01 0.0000 51 NaOH,aq 0.10680E-05 -5.9714 0.10680E-05 -5.9714 0.10000E+01 0.0000 53 OH- 0.75077E-02 -2.1245 0.66134E-02 -2.1796 0.88087E+00 -0.0551 56 H2S,aq 0.19723E-09 -9.7050 0.19700E-09 -9.7055 0.99884E+00 -0.0005 Charge balance for all species = -.3611E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1742000E-11 -.9770507E-02 -.9844988E+01 0.0000 2 H2O 0.1000000E+01 0.5552385E+02 0.9999642E+06 0.0000 3 Cl- 0.1708519E-03 0.1710578E-03 0.6062604E+01 7.9896 4 SO4-- 0.2811902E-30 -.1958851E-02 -.1881112E+03 -7.1201 5 HCO3- 0.1404738E-24 0.1167255E-04 0.7120024E+00 -13.0953 6 HS- 0.1498892E-04 0.1973840E-02 0.6525832E+02 6.9327 7 H4SiO4 0.1036664E-08 0.1155240E-06 0.1110015E-01 -8.9844 8 Ca++ 0.3585262E-02 0.3832429E-02 0.1535478E+03 20.9840 9 Mg++ 0.1019595E-06 0.2012552E-06 0.4891377E-02 16.4373 10 Fe++ 0.1809339E-10 0.2245452E-04 0.1253623E+01 12.6865 11 Na+ 0.2981302E-03 0.2992065E-03 0.6876534E+01 8.2313 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8915036E+00 -.9719725E-02 -.8813384E+00 -.4454581E-03 2 H2O 0.5543481E+02 0.5523526E+02 0.1977554E+00 0.1790745E-02 3 Cl- 0.1701687E-03 0.1701687E-03 0.2070059E-25 0.0000000E+00 4 SO4-- 0.7703009E-03 -.1948670E-02 0.3165887E-02 -.4469162E-03 5 HCO3- 0.1307000E-04 0.1161188E-04 0.0000000E+00 0.1458116E-05 6 HS- -.4681861E-03 0.1963581E-02 -.2878684E-02 0.4469162E-03 7 H4SiO4 0.2593885E+00 0.1149236E-06 0.2593884E+00 0.0000000E+00 8 Ca++ 0.3812510E-02 0.3812510E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4041181E+00 0.2002091E-06 0.4041179E+00 0.0000000E+00 10 Fe++ 0.3830019E-01 0.2233781E-04 0.3827785E-01 0.0000000E+00 11 Na+ 0.2976514E-03 0.2976514E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1527E-15 Mass of aqueous solution: 0.995115E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 35.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7455E-05 -5.128 0.1343E-03 -3.872 3.574 0.1280E-01 CO2,gas 0.1938E-32 -32.713 0.8530E-31 -31.069 0.2270E-26 0.5664E-29 CH4,gas 0.1458E-05 -5.836 0.2339E-04 -4.631 0.6225 0.4324E-02 H2,gas 0.1782E-02 -2.749 0.3599E-02 -2.444 95.80 4.446 H2S,gas 0.3133E-12 -12.504 0.1068E-10 -10.972 0.2842E-06 0.7238E-09 S2,gas 0.1855E-48 -48.732 0.1189E-46 -46.925 0.3166E-42 0.4598E-45 CO,gas 0.6922E-35 -35.160 0.1939E-33 -33.712 0.5160E-29 0.1716E-31 SO3,gas 0.1021E-81 -81.991 0.8176E-80 -80.087 0.2176E-75 0.2531E-78 SO2,gas 0.1427E-51 -51.846 0.9139E-50 -50.039 0.2433E-45 0.3536E-48 HCl,gas 0.2070E-25 -25.684 0.7547E-24 -24.122 0.2009E-19 0.5132E-22 brucite 0.1504E-01 -1.823 0.8770 -0.057 2.205 0.3704 lizardite 0.1297 -0.887 35.94 1.556 90.36 13.81 magnetite 0.1266E-01 -1.897 2.932 0.467 7.371 0.5638 troilite-low 0.2872E-03 -3.542 0.2525E-01 -1.598 0.6348E-01 0.5222E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4163E-02 0.4163E-01 0.7445 -1.509 CO2,gas 0.1082E-29 0.1082E-28 1.1467 -28.906 CH4,gas 0.8143E-03 0.8143E-02 1.1982 -2.011 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3865E-32 0.3865E-31 1.0000 -31.413 SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244 SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099 HCl,gas 0.1156E-22 0.1156E-21 1.0000 -21.937 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000363 % Solid products produced: Mass = 39.773166 g Volume = 14.746228 cm3 Porosity: 2.9828% V(tot) - V(min): 0.45337E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 35.4990000 g log = 1.5502 Original solution: 999.9993000 g Original solution / Rock added: 28.17 (Water/Rock Ratio), log = 1.4498 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 0.62186E-08 2 CO2,gas -6.81 -6.81 0.00 0.000 -0.32124E-07 3 CH4,gas 3.97 3.97 0.00 0.000 -0.31799E-07 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 17 andradite 51.87 51.95 0.08 0.004 -0.11463E+03 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.45 -2.23 -0.223 0.30385E+04 36 hedenbergite 19.24 15.70 -3.54 -0.354 0.48281E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.44 -3.56 -0.508 0.48551E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 12.00 -2.76 -0.552 0.37624E+04 92 wollastonite 13.43 12.00 -1.43 -0.286 0.19534E+04 93 pseudo-wollastonite 14.17 12.00 -2.17 -0.435 0.29643E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 26.00 -3.46 -0.446 0.47199E+04 102 portlandite 22.80 20.98 -1.82 -0.364 0.24837E+04 103 tobermorite 11.34 8.50 -2.84 -0.776 0.38786E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 35.4990000 Water: Moles liquid = 0.5522E+02 kg liquid = 0.9948E+00 Moles total = 0.5543E+02 kg total = 0.9987E+00 Activity = 0.9999 Stoichiometric ionic strength = .4830562E-02 Osmotic coef. = 0.9513 True ionic strength = .1104125E-01 Chg. balance for total moles = -.3871E-13 Max. difference allowed = 0.1702E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17801E-11 -11.7496 0.15771E-11 -11.8021 0.88595E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17086E-03 -3.7674 0.15069E-03 -3.8219 0.88197E+00 -0.0545 4 SO4-- 0.26761E-30 -30.5725 0.17229E-30 -30.7637 0.64381E+00 -0.1912 5 HCO3- 0.13709E-24 -24.8630 0.12096E-24 -24.9174 0.88230E+00 -0.0544 6 HS- 0.14637E-04 -4.8345 0.12910E-04 -4.8891 0.88200E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.35020E-02 -2.4557 0.22476E-02 -2.6483 0.64180E+00 -0.1926 9 Mg++ 0.10622E-06 -6.9738 0.68074E-07 -7.1670 0.64086E+00 -0.1932 10 Fe++ 0.18850E-10 -10.7247 0.12084E-10 -10.9178 0.64107E+00 -0.1931 11 Na+ 0.29815E-03 -3.5256 0.26290E-03 -3.5802 0.88177E+00 -0.0546 12 HSiO3- 0.10760E-06 -6.9682 0.94903E-07 -7.0227 0.88197E+00 -0.0545 13 Ca(HSiO3)+ 0.24685E-08 -8.6076 0.21780E-08 -8.6619 0.88233E+00 -0.0544 14 Mg(HSiO3)+ 0.13295E-12 -12.8763 0.11731E-12 -12.9307 0.88233E+00 -0.0544 15 NaHSiO3,aq 0.16863E-08 -8.7731 0.16863E-08 -8.7731 0.10000E+01 0.0000 16 CH4,aq 0.11665E-04 -4.9331 0.11652E-04 -4.9336 0.99888E+00 -0.0005 17 C2H6,aq 0.11254E-19 -19.9487 0.11241E-19 -19.9492 0.99888E+00 -0.0005 26 CaCl+ 0.19543E-06 -6.7090 0.17243E-06 -6.7634 0.88233E+00 -0.0544 27 CaCl2,aq 0.11523E-10 -10.9385 0.11523E-10 -10.9385 0.10000E+01 0.0000 28 CaOH+ 0.23658E-03 -3.6260 0.20874E-03 -3.6804 0.88233E+00 -0.0544 30 HCl,aq 0.46610E-16 -16.3315 0.46610E-16 -16.3315 0.10000E+01 0.0000 35 FeCl+ 0.14239E-14 -14.8465 0.12564E-14 -14.9009 0.88233E+00 -0.0544 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42249E-08 -8.3742 0.37277E-08 -8.4286 0.88233E+00 -0.0544 40 HFeO2- 0.21905E-04 -4.6595 0.19320E-04 -4.7140 0.88197E+00 -0.0545 41 FeO+ 0.60789E-18 -18.2162 0.53636E-18 -18.2705 0.88233E+00 -0.0544 43 FeO2- 0.25925E-10 -10.5863 0.22865E-10 -10.6408 0.88197E+00 -0.0545 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77884E-02 -2.1086 0.77797E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.85010E-11 -11.0705 0.75006E-11 -11.1249 0.88233E+00 -0.0544 49 MgOH+ 0.10145E-06 -6.9937 0.89512E-07 -7.0481 0.88233E+00 -0.0544 50 NaCl,aq 0.66023E-08 -8.1803 0.66023E-08 -8.1803 0.10000E+01 0.0000 51 NaOH,aq 0.10453E-05 -5.9808 0.10453E-05 -5.9808 0.10000E+01 0.0000 53 OH- 0.73317E-02 -2.1348 0.64653E-02 -2.1894 0.88184E+00 -0.0546 56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99888E+00 -0.0005 Charge balance for all species = -.3826E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1780100E-11 -.9582368E-02 -.9655481E+01 0.0000 2 H2O 0.1000000E+01 0.5552366E+02 0.9999678E+06 0.0000 3 Cl- 0.1708556E-03 0.1710577E-03 0.6062642E+01 7.9802 4 SO4-- 0.2676094E-30 -.1958760E-02 -.1881038E+03 -7.1595 5 HCO3- 0.1370936E-24 0.1166471E-04 0.7115288E+00 -13.1152 6 HS- 0.1463740E-04 0.1973398E-02 0.6524414E+02 6.9131 7 H4SiO4 0.1036664E-08 0.1127950E-06 0.1083800E-01 -8.9844 8 Ca++ 0.3501963E-02 0.3738744E-02 0.1497953E+03 20.9560 9 Mg++ 0.1062222E-06 0.2076808E-06 0.5047582E-02 16.4373 10 Fe++ 0.1884995E-10 0.2192855E-04 0.1224267E+01 12.6865 11 Na+ 0.2981527E-03 0.2992063E-03 0.6876578E+01 8.2219 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8915036E+00 -.9532569E-02 -.8815228E+00 -.4481429E-03 2 H2O 0.5543481E+02 0.5523511E+02 0.1978954E+00 0.1801537E-02 3 Cl- 0.1701687E-03 0.1701687E-03 0.2132594E-25 0.0000000E+00 4 SO4-- 0.7703009E-03 -.1948581E-02 0.3168490E-02 -.4496088E-03 5 HCO3- 0.1307000E-04 0.1160409E-04 0.0000000E+00 0.1465913E-05 6 HS- -.4681861E-03 0.1963142E-02 -.2880937E-02 0.4496088E-03 7 H4SiO4 0.2593885E+00 0.1122088E-06 0.2593884E+00 0.0000000E+00 8 Ca++ 0.3812510E-02 0.3719314E-02 0.9319512E-04 0.0000000E+00 9 Mg++ 0.4041181E+00 0.2066015E-06 0.4041179E+00 0.0000000E+00 10 Fe++ 0.3830019E-01 0.2181459E-04 0.3827837E-01 0.0000000E+00 11 Na+ 0.2976514E-03 0.2976514E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.995109E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 35.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7500E-05 -5.125 0.1351E-03 -3.869 3.574 0.1287E-01 CO2,gas 0.1948E-32 -32.710 0.8575E-31 -31.067 0.2269E-26 0.5694E-29 CH4,gas 0.1466E-05 -5.834 0.2351E-04 -4.629 0.6221 0.4348E-02 H2,gas 0.1793E-02 -2.747 0.3621E-02 -2.441 95.80 4.473 H2S,gas 0.3152E-12 -12.501 0.1074E-10 -10.969 0.2842E-06 0.7282E-09 S2,gas 0.1866E-48 -48.729 0.1197E-46 -46.922 0.3166E-42 0.4626E-45 CO,gas 0.6959E-35 -35.157 0.1949E-33 -33.710 0.5157E-29 0.1725E-31 SO3,gas 0.1027E-81 -81.988 0.8225E-80 -80.085 0.2176E-75 0.2547E-78 SO2,gas 0.1435E-51 -51.843 0.9194E-50 -50.036 0.2433E-45 0.3558E-48 HCl,gas 0.2133E-25 -25.671 0.7775E-24 -24.109 0.2057E-19 0.5287E-22 brucite 0.1518E-01 -1.819 0.8852 -0.053 2.225 0.3738 lizardite 0.1296 -0.887 35.93 1.555 90.31 13.80 magnetite 0.1264E-01 -1.898 2.927 0.466 7.358 0.5629 troilite-low 0.2876E-03 -3.541 0.2528E-01 -1.597 0.6354E-01 0.5228E-02 andradite 0.3107E-04 -4.508 0.1579E-01 -1.802 0.3969E-01 0.4101E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4163E-02 0.4163E-01 0.7444 -1.509 CO2,gas 0.1082E-29 0.1082E-28 1.1467 -28.906 CH4,gas 0.8137E-03 0.8137E-02 1.1982 -2.011 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3863E-32 0.3863E-31 1.0000 -31.413 SO3,gas 0.5703E-79 0.5703E-78 1.0000 -78.244 SO2,gas 0.7967E-49 0.7967E-48 1.0000 -48.099 HCl,gas 0.1184E-22 0.1184E-21 1.0000 -21.927 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000365 % Solid products produced: Mass = 39.779443 g Volume = 14.747899 cm3 Porosity: 2.9718% V(tot) - V(min): 0.45170E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 35.4990000 g log = 1.5502 Original solution: 999.9993000 g Original solution / Rock added: 28.17 (Water/Rock Ratio), log = 1.4498 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 0.13935E-10 2 CO2,gas -6.81 -6.81 0.00 0.000 -0.81186E-10 3 CH4,gas 3.97 3.97 0.00 0.000 -0.68463E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54179E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 35.4990000 g New total amount of reactant added: 36.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3880E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 36.4990000 Water: Moles liquid = 0.5521E+02 kg liquid = 0.9947E+00 Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999 Stoichiometric ionic strength = .4831237E-02 Osmotic coef. = 0.9513 True ionic strength = .1104234E-01 Chg. balance for total moles = -.3880E-13 Max. difference allowed = 0.1711E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17799E-11 -11.7496 0.15769E-11 -11.8022 0.88595E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17179E-03 -3.7650 0.15151E-03 -3.8195 0.88196E+00 -0.0545 4 SO4-- 0.26767E-30 -30.5724 0.17233E-30 -30.7636 0.64380E+00 -0.1912 5 HCO3- 0.13473E-24 -24.8705 0.11887E-24 -24.9249 0.88230E+00 -0.0544 6 HS- 0.14639E-04 -4.8345 0.12912E-04 -4.8890 0.88199E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.35010E-02 -2.4558 0.22469E-02 -2.6484 0.64179E+00 -0.1926 9 Mg++ 0.10619E-06 -6.9739 0.68054E-07 -7.1671 0.64085E+00 -0.1932 10 Fe++ 0.18845E-10 -10.7248 0.12081E-10 -10.9179 0.64106E+00 -0.1931 11 Na+ 0.30208E-03 -3.5199 0.26636E-03 -3.5745 0.88177E+00 -0.0546 12 HSiO3- 0.10762E-06 -6.9681 0.94916E-07 -7.0227 0.88196E+00 -0.0545 13 Ca(HSiO3)+ 0.24682E-08 -8.6076 0.21777E-08 -8.6620 0.88232E+00 -0.0544 14 Mg(HSiO3)+ 0.13294E-12 -12.8764 0.11729E-12 -12.9307 0.88232E+00 -0.0544 15 NaHSiO3,aq 0.17087E-08 -8.7673 0.17087E-08 -8.7673 0.10000E+01 0.0000 16 CH4,aq 0.11463E-04 -4.9407 0.11450E-04 -4.9412 0.99888E+00 -0.0005 17 C2H6,aq 0.10868E-19 -19.9639 0.10855E-19 -19.9644 0.99888E+00 -0.0005 26 CaCl+ 0.19644E-06 -6.7068 0.17332E-06 -6.7611 0.88232E+00 -0.0544 27 CaCl2,aq 0.11646E-10 -10.9338 0.11646E-10 -10.9338 0.10000E+01 0.0000 28 CaOH+ 0.23655E-03 -3.6261 0.20871E-03 -3.6804 0.88232E+00 -0.0544 30 HCl,aq 0.46859E-16 -16.3292 0.46859E-16 -16.3292 0.10000E+01 0.0000 35 FeCl+ 0.14313E-14 -14.8443 0.12629E-14 -14.8986 0.88232E+00 -0.0544 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42243E-08 -8.3742 0.37272E-08 -8.4286 0.88232E+00 -0.0544 40 HFeO2- 0.21908E-04 -4.6594 0.19322E-04 -4.7139 0.88196E+00 -0.0545 41 FeO+ 0.60780E-18 -18.2162 0.53628E-18 -18.2706 0.88232E+00 -0.0544 43 FeO2- 0.25929E-10 -10.5862 0.22868E-10 -10.6408 0.88196E+00 -0.0545 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77885E-02 -2.1085 0.77798E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.85451E-11 -11.0683 0.75395E-11 -11.1227 0.88232E+00 -0.0544 49 MgOH+ 0.10144E-06 -6.9938 0.89499E-07 -7.0482 0.88232E+00 -0.0544 50 NaCl,aq 0.67258E-08 -8.1723 0.67258E-08 -8.1723 0.10000E+01 0.0000 51 NaOH,aq 0.10592E-05 -5.9750 0.10592E-05 -5.9750 0.10000E+01 0.0000 53 OH- 0.73328E-02 -2.1347 0.64663E-02 -2.1893 0.88183E+00 -0.0546 56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99888E+00 -0.0005 Charge balance for all species = -.3883E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1779852E-11 -.9583472E-02 -.9656593E+01 0.0000 2 H2O 0.1000000E+01 0.5552366E+02 0.9999677E+06 0.0000 3 Cl- 0.1717912E-03 0.1719944E-03 0.6095843E+01 7.9827 4 SO4-- 0.2676745E-30 -.1958586E-02 -.1880870E+03 -7.1592 5 HCO3- 0.1347336E-24 0.1146285E-04 0.6992160E+00 -13.1227 6 HS- 0.1463950E-04 0.1973226E-02 0.6523845E+02 6.9132 7 H4SiO4 0.1036664E-08 0.1128330E-06 0.1084165E-01 -8.9844 8 Ca++ 0.3501029E-02 0.3737779E-02 0.1497566E+03 20.9560 9 Mg++ 0.1061937E-06 0.2076382E-06 0.5046548E-02 16.4373 10 Fe++ 0.1884498E-10 0.2193190E-04 0.1224454E+01 12.6865 11 Na+ 0.3020788E-03 0.3031465E-03 0.6967133E+01 8.2277 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9166174E+00 -.9532274E-02 -.9065654E+00 -.5196910E-03 2 H2O 0.5543276E+02 0.5522704E+02 0.2036298E+00 0.2089131E-02 3 Cl- 0.1710756E-03 0.1710756E-03 0.2486212E-25 0.0000000E+00 4 SO4-- 0.7912817E-03 -.1948123E-02 0.3260764E-02 -.5213594E-03 5 HCO3- 0.1307000E-04 0.1140162E-04 0.0000000E+00 0.1668385E-05 6 HS- -.4813748E-03 0.1962684E-02 -.2965419E-02 0.5213594E-03 7 H4SiO4 0.2666954E+00 0.1122302E-06 0.2666953E+00 0.0000000E+00 8 Ca++ 0.3919500E-02 0.3717810E-02 0.2016892E-03 0.0000000E+00 9 Mg++ 0.4155020E+00 0.2065290E-06 0.4155018E+00 0.0000000E+00 10 Fe++ 0.3937910E-01 0.2181473E-04 0.3935728E-01 0.0000000E+00 11 Na+ 0.3015270E-03 0.3015270E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.994964E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 36.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.8699E-05 -5.061 0.1567E-03 -3.805 3.575 0.1493E-01 CO2,gas 0.2217E-32 -32.654 0.9759E-31 -31.011 0.2227E-26 0.6489E-29 CH4,gas 0.1668E-05 -5.778 0.2676E-04 -4.572 0.6106 0.4954E-02 H2,gas 0.2079E-02 -2.682 0.4199E-02 -2.377 95.81 5.187 H2S,gas 0.3655E-12 -12.437 0.1246E-10 -10.905 0.2842E-06 0.8444E-09 S2,gas 0.2164E-48 -48.665 0.1387E-46 -46.858 0.3166E-42 0.5364E-45 CO,gas 0.7930E-35 -35.101 0.2221E-33 -33.653 0.5068E-29 0.1966E-31 SO3,gas 0.1191E-81 -81.924 0.9538E-80 -80.021 0.2176E-75 0.2953E-78 SO2,gas 0.1664E-51 -51.779 0.1066E-49 -49.972 0.2433E-45 0.4126E-48 HCl,gas 0.2486E-25 -25.604 0.9065E-24 -24.043 0.2068E-19 0.6163E-22 andradite 0.6723E-04 -4.172 0.3416E-01 -1.466 0.8352E-01 0.8876E-02 brucite 0.1576E-01 -1.802 0.9194 -0.037 2.247 0.3882 lizardite 0.1332 -0.875 36.92 1.567 90.26 14.19 magnetite 0.1298E-01 -1.887 3.004 0.478 7.343 0.5777 troilite-low 0.2953E-03 -3.530 0.2596E-01 -1.586 0.6347E-01 0.5370E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4164E-02 0.4164E-01 0.7443 -1.509 CO2,gas 0.1061E-29 0.1061E-28 1.1482 -28.914 CH4,gas 0.7986E-03 0.7986E-02 1.1998 -2.019 H2,gas 0.9950E+00 0.9950E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3796E-32 0.3796E-31 1.0000 -31.421 SO3,gas 0.5702E-79 0.5702E-78 1.0000 -78.244 SO2,gas 0.7966E-49 0.7966E-48 1.0000 -48.099 HCl,gas 0.1190E-22 0.1190E-21 1.0000 -21.924 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000423 % Solid products produced: Mass = 40.907149 g Volume = 15.165241 cm3 Porosity: 2.7844% V(tot) - V(min): 0.43436E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 36.4990000 g log = 1.5623 Original solution: 999.9993000 g Original solution / Rock added: 27.40 (Water/Rock Ratio), log = 1.4377 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11568E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 36.4990000 g New total amount of reactant added: 37.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3888E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 37.4990000 Water: Moles liquid = 0.5520E+02 kg liquid = 0.9945E+00 Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999 Stoichiometric ionic strength = .4831906E-02 Osmotic coef. = 0.9513 True ionic strength = .1104343E-01 Chg. balance for total moles = -.3888E-13 Max. difference allowed = 0.1720E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17796E-11 -11.7497 0.15766E-11 -11.8023 0.88595E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17273E-03 -3.7626 0.15234E-03 -3.8172 0.88196E+00 -0.0546 4 SO4-- 0.26774E-30 -30.5723 0.17237E-30 -30.7635 0.64379E+00 -0.1913 5 HCO3- 0.13246E-24 -24.8779 0.11687E-24 -24.9323 0.88229E+00 -0.0544 6 HS- 0.14642E-04 -4.8344 0.12914E-04 -4.8889 0.88199E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.35001E-02 -2.4559 0.22463E-02 -2.6485 0.64178E+00 -0.1926 9 Mg++ 0.10617E-06 -6.9740 0.68035E-07 -7.1673 0.64084E+00 -0.1933 10 Fe++ 0.18840E-10 -10.7249 0.12077E-10 -10.9180 0.64105E+00 -0.1931 11 Na+ 0.30601E-03 -3.5143 0.26983E-03 -3.5689 0.88177E+00 -0.0546 12 HSiO3- 0.10764E-06 -6.9680 0.94930E-07 -7.0226 0.88196E+00 -0.0546 13 Ca(HSiO3)+ 0.24678E-08 -8.6077 0.21774E-08 -8.6621 0.88232E+00 -0.0544 14 Mg(HSiO3)+ 0.13292E-12 -12.8764 0.11728E-12 -12.9308 0.88232E+00 -0.0544 15 NaHSiO3,aq 0.17312E-08 -8.7617 0.17312E-08 -8.7617 0.10000E+01 0.0000 16 CH4,aq 0.11268E-04 -4.9481 0.11256E-04 -4.9486 0.99888E+00 -0.0005 17 C2H6,aq 0.10502E-19 -19.9787 0.10490E-19 -19.9792 0.99888E+00 -0.0005 26 CaCl+ 0.19745E-06 -6.7045 0.17422E-06 -6.7589 0.88232E+00 -0.0544 27 CaCl2,aq 0.11769E-10 -10.9292 0.11769E-10 -10.9292 0.10000E+01 0.0000 28 CaOH+ 0.23652E-03 -3.6261 0.20868E-03 -3.6805 0.88232E+00 -0.0544 30 HCl,aq 0.47107E-16 -16.3269 0.47107E-16 -16.3269 0.10000E+01 0.0000 35 FeCl+ 0.14387E-14 -14.8420 0.12694E-14 -14.8964 0.88232E+00 -0.0544 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42238E-08 -8.3743 0.37267E-08 -8.4287 0.88232E+00 -0.0544 40 HFeO2- 0.21912E-04 -4.6593 0.19325E-04 -4.7139 0.88196E+00 -0.0546 41 FeO+ 0.60772E-18 -18.2163 0.53620E-18 -18.2707 0.88232E+00 -0.0544 43 FeO2- 0.25933E-10 -10.5862 0.22872E-10 -10.6407 0.88196E+00 -0.0546 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77886E-02 -2.1085 0.77799E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.85892E-11 -11.0660 0.75784E-11 -11.1204 0.88232E+00 -0.0544 49 MgOH+ 0.10142E-06 -6.9939 0.89486E-07 -7.0482 0.88232E+00 -0.0544 50 NaCl,aq 0.68503E-08 -8.1643 0.68503E-08 -8.1643 0.10000E+01 0.0000 51 NaOH,aq 0.10731E-05 -5.9693 0.10731E-05 -5.9693 0.10000E+01 0.0000 53 OH- 0.73338E-02 -2.1347 0.64672E-02 -2.1893 0.88183E+00 -0.0546 56 H2S,aq 0.19722E-09 -9.7051 0.19700E-09 -9.7055 0.99888E+00 -0.0005 Charge balance for all species = -.3893E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1779605E-11 -.9584576E-02 -.9657704E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999677E+06 0.0000 3 Cl- 0.1727272E-03 0.1729315E-03 0.6129054E+01 7.9851 4 SO4-- 0.2677402E-30 -.1958418E-02 -.1880709E+03 -7.1590 5 HCO3- 0.1324592E-24 0.1126830E-04 0.6873487E+00 -13.1300 6 HS- 0.1464160E-04 0.1973060E-02 0.6523297E+02 6.9133 7 H4SiO4 0.1036664E-08 0.1128710E-06 0.1084531E-01 -8.9844 8 Ca++ 0.3500094E-02 0.3736813E-02 0.1497179E+03 20.9560 9 Mg++ 0.1061652E-06 0.2075957E-06 0.5045514E-02 16.4373 10 Fe++ 0.1884001E-10 0.2193524E-04 0.1224640E+01 12.6865 11 Na+ 0.3060061E-03 0.3070878E-03 0.7057714E+01 8.2334 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9417313E+00 -.9531979E-02 -.9316080E+00 -.5912401E-03 2 H2O 0.5543071E+02 0.5521897E+02 0.2093642E+00 0.2376723E-02 3 Cl- 0.1719825E-03 0.1719825E-03 0.2843455E-25 0.0000000E+00 4 SO4-- 0.8122625E-03 -.1947671E-02 0.3353037E-02 -.5931037E-03 5 HCO3- 0.1307000E-04 0.1120647E-04 0.0000000E+00 0.1863535E-05 6 HS- -.4945635E-03 0.1962233E-02 -.3049900E-02 0.5931037E-03 7 H4SiO4 0.2740023E+00 0.1122516E-06 0.2740022E+00 0.0000000E+00 8 Ca++ 0.4026490E-02 0.3716306E-02 0.3101833E-03 0.0000000E+00 9 Mg++ 0.4268859E+00 0.2064565E-06 0.4268857E+00 0.0000000E+00 10 Fe++ 0.4045801E-01 0.2181486E-04 0.4043619E-01 0.0000000E+00 11 Na+ 0.3054026E-03 0.3054026E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.994818E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 37.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.9899E-05 -5.004 0.1783E-03 -3.749 3.576 0.1698E-01 CO2,gas 0.2477E-32 -32.606 0.1090E-30 -30.963 0.2186E-26 0.7257E-29 CH4,gas 0.1864E-05 -5.730 0.2989E-04 -4.524 0.5996 0.5540E-02 H2,gas 0.2365E-02 -2.626 0.4777E-02 -2.321 95.82 5.901 H2S,gas 0.4158E-12 -12.381 0.1417E-10 -10.849 0.2842E-06 0.9606E-09 S2,gas 0.2462E-48 -48.609 0.1578E-46 -46.802 0.3166E-42 0.6102E-45 CO,gas 0.8868E-35 -35.052 0.2484E-33 -33.605 0.4982E-29 0.2198E-31 SO3,gas 0.1355E-81 -81.868 0.1085E-79 -79.965 0.2176E-75 0.3359E-78 SO2,gas 0.1893E-51 -51.723 0.1213E-49 -49.916 0.2433E-45 0.4693E-48 HCl,gas 0.2843E-25 -25.546 0.1037E-23 -23.984 0.2080E-19 0.7049E-22 andradite 0.1034E-03 -3.986 0.5254E-01 -1.279 0.1250 0.1365E-01 brucite 0.1635E-01 -1.787 0.9536 -0.021 2.268 0.4027 lizardite 0.1368 -0.864 37.92 1.579 90.21 14.57 magnetite 0.1331E-01 -1.876 3.081 0.489 7.330 0.5925 troilite-low 0.3031E-03 -3.518 0.2665E-01 -1.574 0.6339E-01 0.5511E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4165E-02 0.4165E-01 0.7441 -1.509 CO2,gas 0.1042E-29 0.1042E-28 1.1496 -28.922 CH4,gas 0.7841E-03 0.7841E-02 1.2012 -2.026 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3731E-32 0.3731E-31 1.0000 -31.428 SO3,gas 0.5702E-79 0.5702E-78 1.0000 -78.244 SO2,gas 0.7966E-49 0.7966E-48 1.0000 -48.099 HCl,gas 0.1196E-22 0.1196E-21 1.0000 -21.922 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000481 % Solid products produced: Mass = 42.034854 g Volume = 15.582583 cm3 Porosity: 2.6064% V(tot) - V(min): 0.41702E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 37.4990000 g log = 1.5740 Original solution: 999.9993000 g Original solution / Rock added: 26.67 (Water/Rock Ratio), log = 1.4260 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.25446E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.16964E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 37.4990000 g New total amount of reactant added: 38.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3896E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 38.4990000 Water: Moles liquid = 0.5520E+02 kg liquid = 0.9944E+00 Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999 Stoichiometric ionic strength = .4832570E-02 Osmotic coef. = 0.9513 True ionic strength = .1104452E-01 Chg. balance for total moles = -.3896E-13 Max. difference allowed = 0.1729E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17794E-11 -11.7497 0.15764E-11 -11.8023 0.88594E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17366E-03 -3.7603 0.15316E-03 -3.8148 0.88196E+00 -0.0546 4 SO4-- 0.26781E-30 -30.5722 0.17241E-30 -30.7634 0.64378E+00 -0.1913 5 HCO3- 0.13027E-24 -24.8852 0.11493E-24 -24.9396 0.88229E+00 -0.0544 6 HS- 0.14644E-04 -4.8343 0.12916E-04 -4.8889 0.88198E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34992E-02 -2.4560 0.22456E-02 -2.6487 0.64177E+00 -0.1926 9 Mg++ 0.10614E-06 -6.9741 0.68015E-07 -7.1674 0.64083E+00 -0.1933 10 Fe++ 0.18835E-10 -10.7250 0.12074E-10 -10.9182 0.64104E+00 -0.1931 11 Na+ 0.30993E-03 -3.5087 0.27329E-03 -3.5634 0.88176E+00 -0.0546 12 HSiO3- 0.10765E-06 -6.9680 0.94944E-07 -7.0225 0.88196E+00 -0.0546 13 Ca(HSiO3)+ 0.24675E-08 -8.6077 0.21771E-08 -8.6621 0.88231E+00 -0.0544 14 Mg(HSiO3)+ 0.13290E-12 -12.8765 0.11726E-12 -12.9309 0.88231E+00 -0.0544 15 NaHSiO3,aq 0.17536E-08 -8.7561 0.17536E-08 -8.7561 0.10000E+01 0.0000 16 CH4,aq 0.11081E-04 -4.9554 0.11068E-04 -4.9559 0.99888E+00 -0.0005 17 C2H6,aq 0.10155E-19 -19.9933 0.10143E-19 -19.9938 0.99888E+00 -0.0005 26 CaCl+ 0.19847E-06 -6.7023 0.17511E-06 -6.7567 0.88231E+00 -0.0544 27 CaCl2,aq 0.11894E-10 -10.9247 0.11894E-10 -10.9247 0.10000E+01 0.0000 28 CaOH+ 0.23649E-03 -3.6262 0.20865E-03 -3.6806 0.88231E+00 -0.0544 30 HCl,aq 0.47355E-16 -16.3246 0.47355E-16 -16.3246 0.10000E+01 0.0000 35 FeCl+ 0.14461E-14 -14.8398 0.12759E-14 -14.8942 0.88231E+00 -0.0544 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42232E-08 -8.3744 0.37262E-08 -8.4287 0.88231E+00 -0.0544 40 HFeO2- 0.21915E-04 -4.6593 0.19328E-04 -4.7138 0.88196E+00 -0.0546 41 FeO+ 0.60763E-18 -18.2164 0.53612E-18 -18.2707 0.88231E+00 -0.0544 43 FeO2- 0.25936E-10 -10.5861 0.22875E-10 -10.6406 0.88196E+00 -0.0546 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77887E-02 -2.1085 0.77800E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.86333E-11 -11.0638 0.76172E-11 -11.1182 0.88231E+00 -0.0544 49 MgOH+ 0.10141E-06 -6.9939 0.89473E-07 -7.0483 0.88231E+00 -0.0544 50 NaCl,aq 0.69758E-08 -8.1564 0.69758E-08 -8.1564 0.10000E+01 0.0000 51 NaOH,aq 0.10871E-05 -5.9637 0.10871E-05 -5.9637 0.10000E+01 0.0000 53 OH- 0.73349E-02 -2.1346 0.64681E-02 -2.1892 0.88183E+00 -0.0546 56 H2S,aq 0.19722E-09 -9.7051 0.19699E-09 -9.7055 0.99888E+00 -0.0005 Charge balance for all species = -.3914E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1779357E-11 -.9585679E-02 -.9658815E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999676E+06 0.0000 3 Cl- 0.1736634E-03 0.1738688E-03 0.6162275E+01 7.9875 4 SO4-- 0.2678066E-30 -.1958257E-02 -.1880554E+03 -7.1588 5 HCO3- 0.1302657E-24 0.1108065E-04 0.6759019E+00 -13.1372 6 HS- 0.1464370E-04 0.1972901E-02 0.6522768E+02 6.9134 7 H4SiO4 0.1036664E-08 0.1129091E-06 0.1084896E-01 -8.9844 8 Ca++ 0.3499160E-02 0.3735847E-02 0.1496792E+03 20.9560 9 Mg++ 0.1061367E-06 0.2075532E-06 0.5044480E-02 16.4373 10 Fe++ 0.1883503E-10 0.2193858E-04 0.1224827E+01 12.6865 11 Na+ 0.3099345E-03 0.3110303E-03 0.7148323E+01 8.2390 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9668451E+00 -.9531682E-02 -.9566506E+00 -.6627902E-03 2 H2O 0.5542866E+02 0.5521090E+02 0.2150986E+00 0.2664312E-02 3 Cl- 0.1728894E-03 0.1728894E-03 0.3204322E-25 0.0000000E+00 4 SO4-- 0.8332432E-03 -.1947226E-02 0.3445311E-02 -.6648420E-03 5 HCO3- 0.1307000E-04 0.1101823E-04 0.0000000E+00 0.2051772E-05 6 HS- -.5077523E-03 0.1961787E-02 -.3134381E-02 0.6648420E-03 7 H4SiO4 0.2813093E+00 0.1122731E-06 0.2813092E+00 0.0000000E+00 8 Ca++ 0.4133480E-02 0.3714802E-02 0.4186773E-03 0.0000000E+00 9 Mg++ 0.4382699E+00 0.2063841E-06 0.4382697E+00 0.0000000E+00 10 Fe++ 0.4153692E-01 0.2181500E-04 0.4151510E-01 0.0000000E+00 11 Na+ 0.3092782E-03 0.3092782E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-16 Mass of aqueous solution: 0.994673E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 38.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1110E-04 -4.955 0.1999E-03 -3.699 3.577 0.1903E-01 CO2,gas 0.2727E-32 -32.564 0.1200E-30 -30.921 0.2147E-26 0.8000E-29 CH4,gas 0.2052E-05 -5.688 0.3291E-04 -4.483 0.5889 0.6106E-02 H2,gas 0.2651E-02 -2.577 0.5355E-02 -2.271 95.83 6.615 H2S,gas 0.4661E-12 -12.332 0.1588E-10 -10.799 0.2843E-06 0.1077E-08 S2,gas 0.2759E-48 -48.559 0.1769E-46 -46.752 0.3166E-42 0.6840E-45 CO,gas 0.9775E-35 -35.010 0.2738E-33 -33.563 0.4900E-29 0.2423E-31 SO3,gas 0.1519E-81 -81.818 0.1216E-79 -79.915 0.2176E-75 0.3766E-78 SO2,gas 0.2122E-51 -51.673 0.1360E-49 -49.867 0.2433E-45 0.5261E-48 HCl,gas 0.3204E-25 -25.494 0.1168E-23 -23.932 0.2091E-19 0.7943E-22 andradite 0.1396E-03 -3.855 0.7092E-01 -1.149 0.1643 0.1843E-01 brucite 0.1693E-01 -1.771 0.9878 -0.005 2.288 0.4171 lizardite 0.1404 -0.852 38.92 1.590 90.17 14.95 magnetite 0.1364E-01 -1.865 3.158 0.499 7.317 0.6073 troilite-low 0.3109E-03 -3.507 0.2733E-01 -1.563 0.6332E-01 0.5653E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4166E-02 0.4166E-01 0.7439 -1.509 CO2,gas 0.1023E-29 0.1023E-28 1.1510 -28.929 CH4,gas 0.7701E-03 0.7701E-02 1.2027 -2.033 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3669E-32 0.3669E-31 1.0000 -31.435 SO3,gas 0.5702E-79 0.5702E-78 1.0000 -78.244 SO2,gas 0.7966E-49 0.7966E-48 1.0000 -48.099 HCl,gas 0.1203E-22 0.1203E-21 1.0000 -21.920 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000538 % Solid products produced: Mass = 43.162560 g Volume = 15.999925 cm3 Porosity: 2.4371% V(tot) - V(min): 0.39967E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 38.4990000 g log = 1.5854 Original solution: 999.9993000 g Original solution / Rock added: 25.97 (Water/Rock Ratio), log = 1.4146 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48053E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 38.4990000 g New total amount of reactant added: 39.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3894E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 39.4990000 Water: Moles liquid = 0.5519E+02 kg liquid = 0.9942E+00 Moles total = 0.5543E+02 kg total = 0.9985E+00 Activity = 0.9999 Stoichiometric ionic strength = .4833230E-02 Osmotic coef. = 0.9513 True ionic strength = .1104562E-01 Chg. balance for total moles = -.3894E-13 Max. difference allowed = 0.1738E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17791E-11 -11.7498 0.15762E-11 -11.8024 0.88594E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17460E-03 -3.7580 0.15399E-03 -3.8125 0.88195E+00 -0.0546 4 SO4-- 0.26787E-30 -30.5721 0.17245E-30 -30.7633 0.64377E+00 -0.1913 5 HCO3- 0.12815E-24 -24.8923 0.11306E-24 -24.9467 0.88228E+00 -0.0544 6 HS- 0.14646E-04 -4.8343 0.12917E-04 -4.8888 0.88198E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34982E-02 -2.4562 0.22450E-02 -2.6488 0.64175E+00 -0.1926 9 Mg++ 0.10611E-06 -6.9743 0.67996E-07 -7.1675 0.64081E+00 -0.1933 10 Fe++ 0.18830E-10 -10.7251 0.12071E-10 -10.9183 0.64102E+00 -0.1931 11 Na+ 0.31386E-03 -3.5033 0.27675E-03 -3.5579 0.88176E+00 -0.0547 12 HSiO3- 0.10767E-06 -6.9679 0.94957E-07 -7.0225 0.88195E+00 -0.0546 13 Ca(HSiO3)+ 0.24672E-08 -8.6078 0.21768E-08 -8.6622 0.88231E+00 -0.0544 14 Mg(HSiO3)+ 0.13288E-12 -12.8765 0.11724E-12 -12.9309 0.88231E+00 -0.0544 15 NaHSiO3,aq 0.17761E-08 -8.7505 0.17761E-08 -8.7505 0.10000E+01 0.0000 16 CH4,aq 0.10900E-04 -4.9626 0.10887E-04 -4.9631 0.99888E+00 -0.0005 26 CaCl+ 0.19948E-06 -6.7001 0.17600E-06 -6.7545 0.88231E+00 -0.0544 27 CaCl2,aq 0.12019E-10 -10.9201 0.12019E-10 -10.9201 0.10000E+01 0.0000 28 CaOH+ 0.23645E-03 -3.6263 0.20863E-03 -3.6806 0.88231E+00 -0.0544 30 HCl,aq 0.47604E-16 -16.3224 0.47604E-16 -16.3224 0.10000E+01 0.0000 35 FeCl+ 0.14535E-14 -14.8376 0.12824E-14 -14.8920 0.88231E+00 -0.0544 38 FeO,aq 0.19178E-07 -7.7172 0.19178E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42226E-08 -8.3744 0.37257E-08 -8.4288 0.88231E+00 -0.0544 40 HFeO2- 0.21918E-04 -4.6592 0.19331E-04 -4.7137 0.88195E+00 -0.0546 41 FeO+ 0.60755E-18 -18.2164 0.53604E-18 -18.2708 0.88231E+00 -0.0544 43 FeO2- 0.25940E-10 -10.5860 0.22878E-10 -10.6406 0.88195E+00 -0.0546 44 HFeO2,aq 0.14408E-12 -12.8414 0.14408E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77888E-02 -2.1085 0.77801E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.86773E-11 -11.0616 0.76561E-11 -11.1160 0.88231E+00 -0.0544 49 MgOH+ 0.10139E-06 -6.9940 0.89461E-07 -7.0484 0.88231E+00 -0.0544 50 NaCl,aq 0.71023E-08 -8.1486 0.71023E-08 -8.1486 0.10000E+01 0.0000 51 NaOH,aq 0.11010E-05 -5.9582 0.11010E-05 -5.9582 0.10000E+01 0.0000 53 OH- 0.73360E-02 -2.1345 0.64691E-02 -2.1892 0.88182E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7055 0.99888E+00 -0.0005 Charge balance for all species = -.3909E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1779110E-11 -.9586782E-02 -.9659925E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999675E+06 0.0000 3 Cl- 0.1745998E-03 0.1748065E-03 0.6195505E+01 7.9899 4 SO4-- 0.2678736E-30 -.1958100E-02 -.1880403E+03 -7.1586 5 HCO3- 0.1281488E-24 0.1089951E-04 0.6648528E+00 -13.1443 6 HS- 0.1464581E-04 0.1972746E-02 0.6522258E+02 6.9136 7 H4SiO4 0.1036664E-08 0.1129472E-06 0.1085262E-01 -8.9844 8 Ca++ 0.3498225E-02 0.3734880E-02 0.1496404E+03 20.9560 9 Mg++ 0.1061082E-06 0.2075107E-06 0.5043447E-02 16.4373 10 Fe++ 0.1883006E-10 0.2194192E-04 0.1225013E+01 12.6865 11 Na+ 0.3138640E-03 0.3149739E-03 0.7238957E+01 8.2445 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9919590E+00 -.9531385E-02 -.9816932E+00 -.7343413E-03 2 H2O 0.5542661E+02 0.5520282E+02 0.2208330E+00 0.2951898E-02 3 Cl- 0.1737963E-03 0.1737963E-03 0.3568813E-25 0.0000000E+00 4 SO4-- 0.8542240E-03 -.1946786E-02 0.3537584E-02 -.7365747E-03 5 HCO3- 0.1307000E-04 0.1083653E-04 0.0000000E+00 0.2233472E-05 6 HS- -.5209410E-03 0.1961347E-02 -.3218863E-02 0.7365747E-03 7 H4SiO4 0.2886162E+00 0.1122945E-06 0.2886161E+00 0.0000000E+00 8 Ca++ 0.4240470E-02 0.3713298E-02 0.5271712E-03 0.0000000E+00 9 Mg++ 0.4496538E+00 0.2063116E-06 0.4496536E+00 0.0000000E+00 10 Fe++ 0.4261582E-01 0.2181513E-04 0.4259401E-01 0.0000000E+00 11 Na+ 0.3131538E-03 0.3131538E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1249E-15 Mass of aqueous solution: 0.994528E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 39.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1230E-04 -4.910 0.2215E-03 -3.655 3.578 0.2108E-01 CO2,gas 0.2968E-32 -32.528 0.1306E-30 -30.884 0.2110E-26 0.8719E-29 CH4,gas 0.2233E-05 -5.651 0.3582E-04 -4.446 0.5787 0.6654E-02 H2,gas 0.2937E-02 -2.532 0.5933E-02 -2.227 95.84 7.329 H2S,gas 0.5164E-12 -12.287 0.1760E-10 -10.755 0.2843E-06 0.1193E-08 S2,gas 0.3057E-48 -48.515 0.1960E-46 -46.708 0.3166E-42 0.7579E-45 CO,gas 0.1065E-34 -34.973 0.2984E-33 -33.525 0.4820E-29 0.2641E-31 SO3,gas 0.1683E-81 -81.774 0.1347E-79 -79.870 0.2177E-75 0.4172E-78 SO2,gas 0.2351E-51 -51.629 0.1506E-49 -49.822 0.2433E-45 0.5829E-48 HCl,gas 0.3569E-25 -25.447 0.1301E-23 -23.886 0.2102E-19 0.8847E-22 andradite 0.1757E-03 -3.755 0.8930E-01 -1.049 0.2016 0.2320E-01 brucite 0.1752E-01 -1.756 1.022 0.009 2.307 0.4316 lizardite 0.1440 -0.842 39.92 1.601 90.12 15.33 magnetite 0.1397E-01 -1.855 3.235 0.510 7.304 0.6221 troilite-low 0.3187E-03 -3.497 0.2802E-01 -1.553 0.6326E-01 0.5795E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4167E-02 0.4167E-01 0.7438 -1.509 CO2,gas 0.1005E-29 0.1005E-28 1.1524 -28.936 CH4,gas 0.7566E-03 0.7566E-02 1.2041 -2.040 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3609E-32 0.3609E-31 1.0000 -31.443 SO3,gas 0.5701E-79 0.5701E-78 1.0000 -78.244 SO2,gas 0.7965E-49 0.7965E-48 1.0000 -48.099 HCl,gas 0.1209E-22 0.1209E-21 1.0000 -21.918 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000596 % Solid products produced: Mass = 44.290265 g Volume = 16.417267 cm3 Porosity: 2.2758% V(tot) - V(min): 0.38233E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 39.4990000 g log = 1.5966 Original solution: 999.9993000 g Original solution / Rock added: 25.32 (Water/Rock Ratio), log = 1.4034 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.18782E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 39.4990000 g New total amount of reactant added: 40.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3913E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 40.4990000 Water: Moles liquid = 0.5518E+02 kg liquid = 0.9941E+00 Moles total = 0.5542E+02 kg total = 0.9985E+00 Activity = 0.9999 Stoichiometric ionic strength = .4833884E-02 Osmotic coef. = 0.9512 True ionic strength = .1104671E-01 Chg. balance for total moles = -.3913E-13 Max. difference allowed = 0.1747E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17789E-11 -11.7499 0.15760E-11 -11.8025 0.88594E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17554E-03 -3.7556 0.15481E-03 -3.8102 0.88195E+00 -0.0546 4 SO4-- 0.26794E-30 -30.5720 0.17249E-30 -30.7632 0.64376E+00 -0.1913 5 HCO3- 0.12610E-24 -24.8993 0.11126E-24 -24.9537 0.88228E+00 -0.0544 6 HS- 0.14648E-04 -4.8342 0.12919E-04 -4.8888 0.88198E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34973E-02 -2.4563 0.22444E-02 -2.6489 0.64174E+00 -0.1926 9 Mg++ 0.10608E-06 -6.9744 0.67976E-07 -7.1676 0.64080E+00 -0.1933 10 Fe++ 0.18825E-10 -10.7253 0.12067E-10 -10.9184 0.64101E+00 -0.1931 11 Na+ 0.31779E-03 -3.4979 0.28022E-03 -3.5525 0.88175E+00 -0.0547 12 HSiO3- 0.10768E-06 -6.9679 0.94971E-07 -7.0224 0.88195E+00 -0.0546 13 Ca(HSiO3)+ 0.24668E-08 -8.6079 0.21765E-08 -8.6622 0.88230E+00 -0.0544 14 Mg(HSiO3)+ 0.13286E-12 -12.8766 0.11722E-12 -12.9310 0.88230E+00 -0.0544 15 NaHSiO3,aq 0.17986E-08 -8.7451 0.17986E-08 -8.7451 0.10000E+01 0.0000 16 CH4,aq 0.10725E-04 -4.9696 0.10713E-04 -4.9701 0.99888E+00 -0.0005 26 CaCl+ 0.20049E-06 -6.6979 0.17690E-06 -6.7523 0.88230E+00 -0.0544 27 CaCl2,aq 0.12145E-10 -10.9156 0.12145E-10 -10.9156 0.10000E+01 0.0000 28 CaOH+ 0.23642E-03 -3.6263 0.20860E-03 -3.6807 0.88230E+00 -0.0544 30 HCl,aq 0.47852E-16 -16.3201 0.47852E-16 -16.3201 0.10000E+01 0.0000 35 FeCl+ 0.14609E-14 -14.8354 0.12889E-14 -14.8898 0.88230E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42221E-08 -8.3745 0.37251E-08 -8.4289 0.88230E+00 -0.0544 40 HFeO2- 0.21922E-04 -4.6591 0.19334E-04 -4.7137 0.88195E+00 -0.0546 41 FeO+ 0.60746E-18 -18.2165 0.53597E-18 -18.2709 0.88230E+00 -0.0544 43 FeO2- 0.25944E-10 -10.5860 0.22881E-10 -10.6405 0.88195E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77889E-02 -2.1085 0.77802E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.87214E-11 -11.0594 0.76949E-11 -11.1138 0.88230E+00 -0.0544 49 MgOH+ 0.10138E-06 -6.9940 0.89448E-07 -7.0484 0.88230E+00 -0.0544 50 NaCl,aq 0.72297E-08 -8.1409 0.72297E-08 -8.1409 0.10000E+01 0.0000 51 NaOH,aq 0.11149E-05 -5.9527 0.11149E-05 -5.9527 0.10000E+01 0.0000 53 OH- 0.73371E-02 -2.1345 0.64700E-02 -2.1891 0.88182E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7055 0.99888E+00 -0.0005 Charge balance for all species = -.3904E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1778862E-11 -.9587885E-02 -.9661035E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999674E+06 0.0000 3 Cl- 0.1755366E-03 0.1757443E-03 0.6228745E+01 7.9923 4 SO4-- 0.2679411E-30 -.1957949E-02 -.1880258E+03 -7.1583 5 HCO3- 0.1261041E-24 0.1072455E-04 0.6541802E+00 -13.1512 6 HS- 0.1464792E-04 0.1972598E-02 0.6521765E+02 6.9137 7 H4SiO4 0.1036664E-08 0.1129853E-06 0.1085628E-01 -8.9844 8 Ca++ 0.3497290E-02 0.3733914E-02 0.1496017E+03 20.9560 9 Mg++ 0.1060797E-06 0.2074682E-06 0.5042413E-02 16.4373 10 Fe++ 0.1882508E-10 0.2194525E-04 0.1225199E+01 12.6865 11 Na+ 0.3177947E-03 0.3189187E-03 0.7329618E+01 8.2499 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1017073E+01 -.9531087E-02 -.1006736E+01 -.8058932E-03 2 H2O 0.5542456E+02 0.5519475E+02 0.2265674E+00 0.3239482E-02 3 Cl- 0.1747033E-03 0.1747033E-03 0.3936928E-25 0.0000000E+00 4 SO4-- 0.8752048E-03 -.1946351E-02 0.3629858E-02 -.8083021E-03 5 HCO3- 0.1307000E-04 0.1066101E-04 0.0000000E+00 0.2408986E-05 6 HS- -.5341297E-03 0.1960912E-02 -.3303344E-02 0.8083021E-03 7 H4SiO4 0.2959231E+00 0.1123160E-06 0.2959230E+00 0.0000000E+00 8 Ca++ 0.4347460E-02 0.3711795E-02 0.6356650E-03 0.0000000E+00 9 Mg++ 0.4610377E+00 0.2062392E-06 0.4610375E+00 0.0000000E+00 10 Fe++ 0.4369473E-01 0.2181525E-04 0.4367292E-01 0.0000000E+00 11 Na+ 0.3170294E-03 0.3170294E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.994382E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 40.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1350E-04 -4.870 0.2431E-03 -3.614 3.579 0.2314E-01 CO2,gas 0.3201E-32 -32.495 0.1409E-30 -30.851 0.2074E-26 0.9415E-29 CH4,gas 0.2409E-05 -5.618 0.3864E-04 -4.413 0.5688 0.7185E-02 H2,gas 0.3224E-02 -2.492 0.6512E-02 -2.186 95.85 8.043 H2S,gas 0.5667E-12 -12.247 0.1931E-10 -10.714 0.2843E-06 0.1309E-08 S2,gas 0.3355E-48 -48.474 0.2151E-46 -46.667 0.3167E-42 0.8317E-45 CO,gas 0.1150E-34 -34.939 0.3222E-33 -33.492 0.4743E-29 0.2851E-31 SO3,gas 0.1847E-81 -81.734 0.1479E-79 -79.830 0.2177E-75 0.4578E-78 SO2,gas 0.2580E-51 -51.588 0.1653E-49 -49.782 0.2433E-45 0.6396E-48 HCl,gas 0.3937E-25 -25.405 0.1435E-23 -23.843 0.2113E-19 0.9759E-22 andradite 0.2119E-03 -3.674 0.1077 -0.968 0.2371 0.2798E-01 brucite 0.1811E-01 -1.742 1.056 0.024 2.325 0.4460 lizardite 0.1476 -0.831 40.91 1.612 90.08 15.72 magnetite 0.1431E-01 -1.844 3.312 0.520 7.293 0.6370 troilite-low 0.3265E-03 -3.486 0.2870E-01 -1.542 0.6320E-01 0.5936E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4168E-02 0.4168E-01 0.7436 -1.509 CO2,gas 0.9881E-30 0.9881E-29 1.1537 -28.943 CH4,gas 0.7436E-03 0.7436E-02 1.2055 -2.047 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3551E-32 0.3551E-31 1.0000 -31.450 SO3,gas 0.5701E-79 0.5701E-78 1.0000 -78.244 SO2,gas 0.7965E-49 0.7965E-48 1.0000 -48.099 HCl,gas 0.1215E-22 0.1215E-21 1.0000 -21.915 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000653 % Solid products produced: Mass = 45.417970 g Volume = 16.834609 cm3 Porosity: 2.1221% V(tot) - V(min): 0.36499E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 40.4990000 g log = 1.6074 Original solution: 999.9993000 g Original solution / Rock added: 24.69 (Water/Rock Ratio), log = 1.3926 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94516E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 40.4990000 g New total amount of reactant added: 41.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3910E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 41.4990000 Water: Moles liquid = 0.5517E+02 kg liquid = 0.9939E+00 Moles total = 0.5542E+02 kg total = 0.9985E+00 Activity = 0.9999 Stoichiometric ionic strength = .4834535E-02 Osmotic coef. = 0.9512 True ionic strength = .1104781E-01 Chg. balance for total moles = -.3910E-13 Max. difference allowed = 0.1756E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17786E-11 -11.7499 0.15757E-11 -11.8025 0.88593E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17647E-03 -3.7533 0.15564E-03 -3.8079 0.88194E+00 -0.0546 4 SO4-- 0.26801E-30 -30.5719 0.17253E-30 -30.7631 0.64374E+00 -0.1913 5 HCO3- 0.12413E-24 -24.9061 0.10952E-24 -24.9605 0.88228E+00 -0.0544 6 HS- 0.14650E-04 -4.8342 0.12921E-04 -4.8887 0.88197E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34964E-02 -2.4564 0.22437E-02 -2.6490 0.64173E+00 -0.1926 9 Mg++ 0.10605E-06 -6.9745 0.67957E-07 -7.1678 0.64079E+00 -0.1933 10 Fe++ 0.18820E-10 -10.7254 0.12064E-10 -10.9185 0.64100E+00 -0.1931 11 Na+ 0.32173E-03 -3.4925 0.28368E-03 -3.5472 0.88175E+00 -0.0547 12 HSiO3- 0.10770E-06 -6.9678 0.94984E-07 -7.0223 0.88194E+00 -0.0546 13 Ca(HSiO3)+ 0.24665E-08 -8.6079 0.21762E-08 -8.6623 0.88230E+00 -0.0544 14 Mg(HSiO3)+ 0.13284E-12 -12.8767 0.11721E-12 -12.9310 0.88230E+00 -0.0544 15 NaHSiO3,aq 0.18211E-08 -8.7397 0.18211E-08 -8.7397 0.10000E+01 0.0000 16 CH4,aq 0.10555E-04 -4.9765 0.10544E-04 -4.9770 0.99888E+00 -0.0005 26 CaCl+ 0.20151E-06 -6.6957 0.17779E-06 -6.7501 0.88230E+00 -0.0544 27 CaCl2,aq 0.12271E-10 -10.9111 0.12271E-10 -10.9111 0.10000E+01 0.0000 28 CaOH+ 0.23639E-03 -3.6264 0.20857E-03 -3.6808 0.88230E+00 -0.0544 30 HCl,aq 0.48100E-16 -16.3179 0.48100E-16 -16.3179 0.10000E+01 0.0000 35 FeCl+ 0.14683E-14 -14.8332 0.12954E-14 -14.8876 0.88230E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42215E-08 -8.3745 0.37246E-08 -8.4289 0.88230E+00 -0.0544 40 HFeO2- 0.21925E-04 -4.6591 0.19337E-04 -4.7136 0.88194E+00 -0.0546 41 FeO+ 0.60738E-18 -18.2165 0.53589E-18 -18.2709 0.88230E+00 -0.0544 43 FeO2- 0.25948E-10 -10.5859 0.22884E-10 -10.6405 0.88194E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77890E-02 -2.1085 0.77803E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.87654E-11 -11.0572 0.77337E-11 -11.1116 0.88230E+00 -0.0544 49 MgOH+ 0.10137E-06 -6.9941 0.89435E-07 -7.0485 0.88230E+00 -0.0544 50 NaCl,aq 0.73582E-08 -8.1332 0.73582E-08 -8.1332 0.10000E+01 0.0000 51 NaOH,aq 0.11289E-05 -5.9473 0.11289E-05 -5.9473 0.10000E+01 0.0000 53 OH- 0.73382E-02 -2.1344 0.64709E-02 -2.1890 0.88181E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3944E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1778615E-11 -.9588987E-02 -.9662145E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999673E+06 0.0000 3 Cl- 0.1764736E-03 0.1766825E-03 0.6261995E+01 7.9946 4 SO4-- 0.2680091E-30 -.1957804E-02 -.1880118E+03 -7.1581 5 HCO3- 0.1241281E-24 0.1055543E-04 0.6438642E+00 -13.1580 6 HS- 0.1465004E-04 0.1972454E-02 0.6521289E+02 6.9138 7 H4SiO4 0.1036664E-08 0.1130234E-06 0.1085995E-01 -8.9844 8 Ca++ 0.3496355E-02 0.3732947E-02 0.1495630E+03 20.9560 9 Mg++ 0.1060512E-06 0.2074257E-06 0.5041379E-02 16.4373 10 Fe++ 0.1882009E-10 0.2194859E-04 0.1225385E+01 12.6865 11 Na+ 0.3217265E-03 0.3228646E-03 0.7420306E+01 8.2553 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1042187E+01 -.9530788E-02 -.1031778E+01 -.8774459E-03 2 H2O 0.5542251E+02 0.5518668E+02 0.2323018E+00 0.3527064E-02 3 Cl- 0.1756102E-03 0.1756102E-03 0.4308667E-25 0.0000000E+00 4 SO4-- 0.8961856E-03 -.1945921E-02 0.3722131E-02 -.8800245E-03 5 HCO3- 0.1307000E-04 0.1049136E-04 0.0000000E+00 0.2578636E-05 6 HS- -.5473184E-03 0.1960482E-02 -.3387825E-02 0.8800245E-03 7 H4SiO4 0.3032300E+00 0.1123375E-06 0.3032299E+00 0.0000000E+00 8 Ca++ 0.4454450E-02 0.3710291E-02 0.7441587E-03 0.0000000E+00 9 Mg++ 0.4724217E+00 0.2061667E-06 0.4724214E+00 0.0000000E+00 10 Fe++ 0.4477364E-01 0.2181537E-04 0.4475183E-01 0.0000000E+00 11 Na+ 0.3209050E-03 0.3209050E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.994237E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 41.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1470E-04 -4.833 0.2648E-03 -3.577 3.580 0.2519E-01 CO2,gas 0.3426E-32 -32.465 0.1508E-30 -30.822 0.2039E-26 0.1009E-28 CH4,gas 0.2579E-05 -5.589 0.4136E-04 -4.383 0.5592 0.7698E-02 H2,gas 0.3510E-02 -2.455 0.7090E-02 -2.149 95.86 8.758 H2S,gas 0.6170E-12 -12.210 0.2103E-10 -10.677 0.2843E-06 0.1426E-08 S2,gas 0.3653E-48 -48.437 0.2342E-46 -46.630 0.3167E-42 0.9055E-45 CO,gas 0.1233E-34 -34.909 0.3452E-33 -33.462 0.4668E-29 0.3055E-31 SO3,gas 0.2011E-81 -81.697 0.1610E-79 -79.793 0.2177E-75 0.4984E-78 SO2,gas 0.2809E-51 -51.551 0.1800E-49 -49.745 0.2433E-45 0.6964E-48 HCl,gas 0.4309E-25 -25.366 0.1571E-23 -23.804 0.2124E-19 0.1068E-21 andradite 0.2481E-03 -3.605 0.1261 -0.899 0.2708 0.3275E-01 brucite 0.1869E-01 -1.728 1.090 0.038 2.343 0.4605 lizardite 0.1512 -0.820 41.91 1.622 90.04 16.10 magnetite 0.1464E-01 -1.834 3.389 0.530 7.282 0.6518 troilite-low 0.3343E-03 -3.476 0.2939E-01 -1.532 0.6314E-01 0.6078E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4168E-02 0.4168E-01 0.7435 -1.509 CO2,gas 0.9714E-30 0.9714E-29 1.1550 -28.950 CH4,gas 0.7311E-03 0.7311E-02 1.2068 -2.054 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3495E-32 0.3495E-31 1.0000 -31.457 SO3,gas 0.5701E-79 0.5701E-78 1.0000 -78.244 SO2,gas 0.7965E-49 0.7965E-48 1.0000 -48.099 HCl,gas 0.1222E-22 0.1222E-21 1.0000 -21.913 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000711 % Solid products produced: Mass = 46.545676 g Volume = 17.251952 cm3 Porosity: 1.9753% V(tot) - V(min): 0.34765E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 41.4990000 g log = 1.6180 Original solution: 999.9993000 g Original solution / Rock added: 24.10 (Water/Rock Ratio), log = 1.3820 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.18176E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 41.4990000 g New total amount of reactant added: 42.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3952E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 42.4990000 Water: Moles liquid = 0.5516E+02 kg liquid = 0.9938E+00 Moles total = 0.5542E+02 kg total = 0.9984E+00 Activity = 0.9999 Stoichiometric ionic strength = .4835181E-02 Osmotic coef. = 0.9512 True ionic strength = .1104890E-01 Chg. balance for total moles = -.3952E-13 Max. difference allowed = 0.1765E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17784E-11 -11.7500 0.15755E-11 -11.8026 0.88593E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17741E-03 -3.7510 0.15647E-03 -3.8056 0.88194E+00 -0.0546 4 SO4-- 0.26808E-30 -30.5717 0.17257E-30 -30.7630 0.64373E+00 -0.1913 5 HCO3- 0.12222E-24 -24.9129 0.10783E-24 -24.9673 0.88227E+00 -0.0544 6 HS- 0.14652E-04 -4.8341 0.12923E-04 -4.8886 0.88197E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34954E-02 -2.4565 0.22431E-02 -2.6492 0.64172E+00 -0.1927 9 Mg++ 0.10602E-06 -6.9746 0.67937E-07 -7.1679 0.64078E+00 -0.1933 10 Fe++ 0.18815E-10 -10.7255 0.12060E-10 -10.9186 0.64099E+00 -0.1932 11 Na+ 0.32566E-03 -3.4872 0.28715E-03 -3.5419 0.88174E+00 -0.0547 12 HSiO3- 0.10772E-06 -6.9677 0.94998E-07 -7.0223 0.88194E+00 -0.0546 13 Ca(HSiO3)+ 0.24661E-08 -8.6080 0.21759E-08 -8.6624 0.88230E+00 -0.0544 14 Mg(HSiO3)+ 0.13283E-12 -12.8767 0.11719E-12 -12.9311 0.88230E+00 -0.0544 15 NaHSiO3,aq 0.18436E-08 -8.7343 0.18436E-08 -8.7343 0.10000E+01 0.0000 16 CH4,aq 0.10392E-04 -4.9833 0.10380E-04 -4.9838 0.99888E+00 -0.0005 26 CaCl+ 0.20252E-06 -6.6935 0.17868E-06 -6.7479 0.88230E+00 -0.0544 27 CaCl2,aq 0.12398E-10 -10.9066 0.12398E-10 -10.9066 0.10000E+01 0.0000 28 CaOH+ 0.23636E-03 -3.6264 0.20854E-03 -3.6808 0.88230E+00 -0.0544 30 HCl,aq 0.48349E-16 -16.3156 0.48349E-16 -16.3156 0.10000E+01 0.0000 35 FeCl+ 0.14756E-14 -14.8310 0.13019E-14 -14.8854 0.88230E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42209E-08 -8.3746 0.37241E-08 -8.4290 0.88230E+00 -0.0544 40 HFeO2- 0.21928E-04 -4.6590 0.19340E-04 -4.7136 0.88194E+00 -0.0546 41 FeO+ 0.60729E-18 -18.2166 0.53581E-18 -18.2710 0.88230E+00 -0.0544 43 FeO2- 0.25952E-10 -10.5858 0.22888E-10 -10.6404 0.88194E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77891E-02 -2.1085 0.77804E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.88094E-11 -11.0551 0.77725E-11 -11.1094 0.88230E+00 -0.0544 49 MgOH+ 0.10135E-06 -6.9942 0.89422E-07 -7.0486 0.88230E+00 -0.0544 50 NaCl,aq 0.74876E-08 -8.1257 0.74876E-08 -8.1257 0.10000E+01 0.0000 51 NaOH,aq 0.11428E-05 -5.9420 0.11428E-05 -5.9420 0.10000E+01 0.0000 53 OH- 0.73393E-02 -2.1343 0.64718E-02 -2.1890 0.88181E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3928E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1778367E-11 -.9590089E-02 -.9663254E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999672E+06 0.0000 3 Cl- 0.1774109E-03 0.1776209E-03 0.6295254E+01 7.9970 4 SO4-- 0.2680777E-30 -.1957662E-02 -.1879982E+03 -7.1579 5 HCO3- 0.1222171E-24 0.1039186E-04 0.6338866E+00 -13.1647 6 HS- 0.1465215E-04 0.1972315E-02 0.6520829E+02 6.9139 7 H4SiO4 0.1036664E-08 0.1130616E-06 0.1086361E-01 -8.9844 8 Ca++ 0.3495419E-02 0.3731980E-02 0.1495242E+03 20.9560 9 Mg++ 0.1060227E-06 0.2073831E-06 0.5040345E-02 16.4373 10 Fe++ 0.1881511E-10 0.2195192E-04 0.1225571E+01 12.6865 11 Na+ 0.3256595E-03 0.3268117E-03 0.7511020E+01 8.2607 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1067301E+01 -.9530489E-02 -.1056821E+01 -.9489994E-03 2 H2O 0.5542046E+02 0.5517861E+02 0.2380362E+00 0.3814644E-02 3 Cl- 0.1765171E-03 0.1765171E-03 0.4684031E-25 0.0000000E+00 4 SO4-- 0.9171663E-03 -.1945496E-02 0.3814405E-02 -.9517421E-03 5 HCO3- 0.1307000E-04 0.1032727E-04 0.0000000E+00 0.2742725E-05 6 HS- -.5605071E-03 0.1960057E-02 -.3472307E-02 0.9517421E-03 7 H4SiO4 0.3105370E+00 0.1123589E-06 0.3105369E+00 0.0000000E+00 8 Ca++ 0.4561440E-02 0.3708787E-02 0.8526524E-03 0.0000000E+00 9 Mg++ 0.4838056E+00 0.2060943E-06 0.4838054E+00 0.0000000E+00 10 Fe++ 0.4585255E-01 0.2181550E-04 0.4583074E-01 0.0000000E+00 11 Na+ 0.3247807E-03 0.3247807E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1943E-15 Mass of aqueous solution: 0.994092E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 42.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1590E-04 -4.798 0.2864E-03 -3.543 3.581 0.2724E-01 CO2,gas 0.3644E-32 -32.438 0.1604E-30 -30.795 0.2005E-26 0.1074E-28 CH4,gas 0.2743E-05 -5.562 0.4399E-04 -4.357 0.5500 0.8196E-02 H2,gas 0.3796E-02 -2.421 0.7668E-02 -2.115 95.87 9.472 H2S,gas 0.6673E-12 -12.176 0.2274E-10 -10.643 0.2843E-06 0.1542E-08 S2,gas 0.3950E-48 -48.403 0.2533E-46 -46.596 0.3167E-42 0.9793E-45 CO,gas 0.1312E-34 -34.882 0.3676E-33 -33.435 0.4596E-29 0.3253E-31 SO3,gas 0.2174E-81 -81.663 0.1741E-79 -79.759 0.2177E-75 0.5390E-78 SO2,gas 0.3038E-51 -51.517 0.1946E-49 -49.711 0.2433E-45 0.7531E-48 HCl,gas 0.4684E-25 -25.329 0.1708E-23 -23.768 0.2135E-19 0.1161E-21 andradite 0.2842E-03 -3.546 0.1444 -0.840 0.3030 0.3752E-01 brucite 0.1928E-01 -1.715 1.125 0.051 2.359 0.4749 lizardite 0.1548 -0.810 42.91 1.633 90.00 16.48 magnetite 0.1497E-01 -1.825 3.466 0.540 7.271 0.6666 troilite-low 0.3421E-03 -3.466 0.3007E-01 -1.522 0.6308E-01 0.6220E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4169E-02 0.4169E-01 0.7433 -1.509 CO2,gas 0.9553E-30 0.9553E-29 1.1563 -28.957 CH4,gas 0.7190E-03 0.7190E-02 1.2081 -2.061 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3440E-32 0.3440E-31 1.0000 -31.463 SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244 SO2,gas 0.7964E-49 0.7964E-48 1.0000 -48.099 HCl,gas 0.1228E-22 0.1228E-21 1.0000 -21.911 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000768 % Solid products produced: Mass = 47.673381 g Volume = 17.669294 cm3 Porosity: 1.8351% V(tot) - V(min): 0.33031E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 42.4990000 g log = 1.6284 Original solution: 999.9993000 g Original solution / Rock added: 23.53 (Water/Rock Ratio), log = 1.3716 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 42.4990000 g New total amount of reactant added: 43.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3927E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 43.4990000 Water: Moles liquid = 0.5516E+02 kg liquid = 0.9936E+00 Moles total = 0.5542E+02 kg total = 0.9984E+00 Activity = 0.9999 Stoichiometric ionic strength = .4835824E-02 Osmotic coef. = 0.9512 True ionic strength = .1105000E-01 Chg. balance for total moles = -.3927E-13 Max. difference allowed = 0.1774E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17781E-11 -11.7500 0.15753E-11 -11.8026 0.88592E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17835E-03 -3.7487 0.15729E-03 -3.8033 0.88194E+00 -0.0546 4 SO4-- 0.26815E-30 -30.5716 0.17261E-30 -30.7629 0.64372E+00 -0.1913 5 HCO3- 0.12037E-24 -24.9195 0.10620E-24 -24.9739 0.88227E+00 -0.0544 6 HS- 0.14654E-04 -4.8340 0.12925E-04 -4.8886 0.88196E+00 -0.0545 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34945E-02 -2.4566 0.22424E-02 -2.6493 0.64171E+00 -0.1927 9 Mg++ 0.10599E-06 -6.9747 0.67918E-07 -7.1680 0.64077E+00 -0.1933 10 Fe++ 0.18810E-10 -10.7256 0.12057E-10 -10.9188 0.64098E+00 -0.1932 11 Na+ 0.32959E-03 -3.4820 0.29062E-03 -3.5367 0.88174E+00 -0.0547 12 HSiO3- 0.10773E-06 -6.9677 0.95012E-07 -7.0222 0.88194E+00 -0.0546 13 Ca(HSiO3)+ 0.24658E-08 -8.6080 0.21756E-08 -8.6624 0.88229E+00 -0.0544 14 Mg(HSiO3)+ 0.13281E-12 -12.8768 0.11717E-12 -12.9312 0.88229E+00 -0.0544 15 NaHSiO3,aq 0.18662E-08 -8.7290 0.18662E-08 -8.7290 0.10000E+01 0.0000 16 CH4,aq 0.10234E-04 -4.9900 0.10222E-04 -4.9905 0.99888E+00 -0.0005 26 CaCl+ 0.20353E-06 -6.6914 0.17957E-06 -6.7458 0.88229E+00 -0.0544 27 CaCl2,aq 0.12526E-10 -10.9022 0.12526E-10 -10.9022 0.10000E+01 0.0000 28 CaOH+ 0.23632E-03 -3.6265 0.20851E-03 -3.6809 0.88229E+00 -0.0544 30 HCl,aq 0.48597E-16 -16.3134 0.48597E-16 -16.3134 0.10000E+01 0.0000 35 FeCl+ 0.14830E-14 -14.8289 0.13085E-14 -14.8832 0.88229E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42203E-08 -8.3747 0.37236E-08 -8.4290 0.88229E+00 -0.0544 40 HFeO2- 0.21932E-04 -4.6589 0.19342E-04 -4.7135 0.88194E+00 -0.0546 41 FeO+ 0.60721E-18 -18.2167 0.53573E-18 -18.2711 0.88229E+00 -0.0544 43 FeO2- 0.25955E-10 -10.5858 0.22891E-10 -10.6403 0.88194E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77892E-02 -2.1085 0.77804E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.88534E-11 -11.0529 0.78113E-11 -11.1073 0.88229E+00 -0.0544 49 MgOH+ 0.10134E-06 -6.9942 0.89409E-07 -7.0486 0.88229E+00 -0.0544 50 NaCl,aq 0.76181E-08 -8.1182 0.76181E-08 -8.1182 0.10000E+01 0.0000 51 NaOH,aq 0.11568E-05 -5.9367 0.11568E-05 -5.9367 0.10000E+01 0.0000 53 OH- 0.73404E-02 -2.1343 0.64728E-02 -2.1889 0.88180E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3964E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1778120E-11 -.9591190E-02 -.9664363E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999672E+06 0.0000 3 Cl- 0.1783485E-03 0.1785596E-03 0.6328523E+01 7.9993 4 SO4-- 0.2681467E-30 -.1957526E-02 -.1879851E+03 -7.1576 5 HCO3- 0.1203679E-24 0.1023355E-04 0.6242303E+00 -13.1712 6 HS- 0.1465427E-04 0.1972180E-02 0.6520384E+02 6.9141 7 H4SiO4 0.1036664E-08 0.1130997E-06 0.1086728E-01 -8.9844 8 Ca++ 0.3494484E-02 0.3731013E-02 0.1494854E+03 20.9560 9 Mg++ 0.1059942E-06 0.2073406E-06 0.5039311E-02 16.4373 10 Fe++ 0.1881012E-10 0.2195525E-04 0.1225757E+01 12.6865 11 Na+ 0.3295936E-03 0.3307599E-03 0.7601760E+01 8.2660 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1092414E+01 -.9530189E-02 -.1081864E+01 -.1020554E-02 2 H2O 0.5541841E+02 0.5517054E+02 0.2437706E+00 0.4102222E-02 3 Cl- 0.1774240E-03 0.1774240E-03 0.5063019E-25 0.0000000E+00 4 SO4-- 0.9381471E-03 -.1945076E-02 0.3906678E-02 -.1023455E-02 5 HCO3- 0.1307000E-04 0.1016847E-04 0.0000000E+00 0.2901533E-05 6 HS- -.5736958E-03 0.1959637E-02 -.3556788E-02 0.1023455E-02 7 H4SiO4 0.3178439E+00 0.1123804E-06 0.3178438E+00 0.0000000E+00 8 Ca++ 0.4668430E-02 0.3707284E-02 0.9611459E-03 0.0000000E+00 9 Mg++ 0.4951895E+00 0.2060219E-06 0.4951893E+00 0.0000000E+00 10 Fe++ 0.4693146E-01 0.2181561E-04 0.4690964E-01 0.0000000E+00 11 Na+ 0.3286563E-03 0.3286563E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4163E-16 Mass of aqueous solution: 0.993946E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 43.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1711E-04 -4.767 0.3081E-03 -3.511 3.582 0.2929E-01 CO2,gas 0.3855E-32 -32.414 0.1696E-30 -30.770 0.1972E-26 0.1138E-28 CH4,gas 0.2902E-05 -5.537 0.4654E-04 -4.332 0.5411 0.8679E-02 H2,gas 0.4082E-02 -2.389 0.8246E-02 -2.084 95.88 10.19 H2S,gas 0.7176E-12 -12.144 0.2446E-10 -10.612 0.2844E-06 0.1658E-08 S2,gas 0.4248E-48 -48.372 0.2724E-46 -46.565 0.3167E-42 0.1053E-44 CO,gas 0.1390E-34 -34.857 0.3893E-33 -33.410 0.4526E-29 0.3445E-31 SO3,gas 0.2338E-81 -81.631 0.1872E-79 -79.728 0.2177E-75 0.5796E-78 SO2,gas 0.3267E-51 -51.486 0.2093E-49 -49.679 0.2433E-45 0.8099E-48 HCl,gas 0.5063E-25 -25.296 0.1846E-23 -23.734 0.2146E-19 0.1255E-21 andradite 0.3204E-03 -3.494 0.1628 -0.788 0.3336 0.4230E-01 brucite 0.1987E-01 -1.702 1.159 0.064 2.374 0.4893 lizardite 0.1584 -0.800 43.91 1.643 89.97 16.87 magnetite 0.1531E-01 -1.815 3.543 0.549 7.261 0.6814 troilite-low 0.3499E-03 -3.456 0.3076E-01 -1.512 0.6303E-01 0.6361E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4170E-02 0.4170E-01 0.7432 -1.509 CO2,gas 0.9397E-30 0.9397E-29 1.1575 -28.964 CH4,gas 0.7073E-03 0.7073E-02 1.2093 -2.068 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3388E-32 0.3388E-31 1.0000 -31.470 SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244 SO2,gas 0.7964E-49 0.7964E-48 1.0000 -48.099 HCl,gas 0.1234E-22 0.1234E-21 1.0000 -21.909 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000825 % Solid products produced: Mass = 48.801087 g Volume = 18.086636 cm3 Porosity: 1.7009% V(tot) - V(min): 0.31296E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 43.4990000 g log = 1.6385 Original solution: 999.9993000 g Original solution / Rock added: 22.99 (Water/Rock Ratio), log = 1.3615 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.17570E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32054E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 43.4990000 g New total amount of reactant added: 44.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3946E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 44.4990000 Water: Moles liquid = 0.5515E+02 kg liquid = 0.9935E+00 Moles total = 0.5542E+02 kg total = 0.9983E+00 Activity = 0.9999 Stoichiometric ionic strength = .4836462E-02 Osmotic coef. = 0.9512 True ionic strength = .1105109E-01 Chg. balance for total moles = -.3946E-13 Max. difference allowed = 0.1783E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17779E-11 -11.7501 0.15751E-11 -11.8027 0.88592E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.17929E-03 -3.7465 0.15812E-03 -3.8010 0.88193E+00 -0.0546 4 SO4-- 0.26822E-30 -30.5715 0.17265E-30 -30.7628 0.64371E+00 -0.1913 5 HCO3- 0.11858E-24 -24.9260 0.10462E-24 -24.9804 0.88226E+00 -0.0544 6 HS- 0.14656E-04 -4.8340 0.12926E-04 -4.8885 0.88196E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34935E-02 -2.4567 0.22418E-02 -2.6494 0.64170E+00 -0.1927 9 Mg++ 0.10597E-06 -6.9748 0.67898E-07 -7.1681 0.64076E+00 -0.1933 10 Fe++ 0.18805E-10 -10.7257 0.12053E-10 -10.9189 0.64096E+00 -0.1932 11 Na+ 0.33353E-03 -3.4769 0.29408E-03 -3.5315 0.88174E+00 -0.0547 12 HSiO3- 0.10775E-06 -6.9676 0.95025E-07 -7.0222 0.88193E+00 -0.0546 13 Ca(HSiO3)+ 0.24655E-08 -8.6081 0.21752E-08 -8.6625 0.88229E+00 -0.0544 14 Mg(HSiO3)+ 0.13279E-12 -12.8768 0.11716E-12 -12.9312 0.88229E+00 -0.0544 15 NaHSiO3,aq 0.18887E-08 -8.7238 0.18887E-08 -8.7238 0.10000E+01 0.0000 16 CH4,aq 0.10080E-04 -4.9965 0.10069E-04 -4.9970 0.99888E+00 -0.0005 26 CaCl+ 0.20454E-06 -6.6892 0.18047E-06 -6.7436 0.88229E+00 -0.0544 27 CaCl2,aq 0.12654E-10 -10.8978 0.12654E-10 -10.8978 0.10000E+01 0.0000 28 CaOH+ 0.23629E-03 -3.6266 0.20848E-03 -3.6809 0.88229E+00 -0.0544 30 HCl,aq 0.48845E-16 -16.3112 0.48845E-16 -16.3112 0.10000E+01 0.0000 35 FeCl+ 0.14904E-14 -14.8267 0.13150E-14 -14.8811 0.88229E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42198E-08 -8.3747 0.37231E-08 -8.4291 0.88229E+00 -0.0544 40 HFeO2- 0.21935E-04 -4.6589 0.19345E-04 -4.7134 0.88193E+00 -0.0546 41 FeO+ 0.60712E-18 -18.2167 0.53566E-18 -18.2711 0.88229E+00 -0.0544 43 FeO2- 0.25959E-10 -10.5857 0.22894E-10 -10.6403 0.88193E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77893E-02 -2.1085 0.77805E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.88974E-11 -11.0507 0.78501E-11 -11.1051 0.88229E+00 -0.0544 49 MgOH+ 0.10132E-06 -6.9943 0.89396E-07 -7.0487 0.88229E+00 -0.0544 50 NaCl,aq 0.77495E-08 -8.1107 0.77495E-08 -8.1107 0.10000E+01 0.0000 51 NaOH,aq 0.11708E-05 -5.9315 0.11708E-05 -5.9315 0.10000E+01 0.0000 53 OH- 0.73415E-02 -2.1342 0.64737E-02 -2.1888 0.88180E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3924E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1777872E-11 -.9592292E-02 -.9665472E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999671E+06 0.0000 3 Cl- 0.1792863E-03 0.1794986E-03 0.6361802E+01 8.0017 4 SO4-- 0.2682162E-30 -.1957394E-02 -.1879724E+03 -7.1574 5 HCO3- 0.1185773E-24 0.1008026E-04 0.6148793E+00 -13.1777 6 HS- 0.1465639E-04 0.1972050E-02 0.6519953E+02 6.9142 7 H4SiO4 0.1036664E-08 0.1131379E-06 0.1087094E-01 -8.9844 8 Ca++ 0.3493548E-02 0.3730046E-02 0.1494467E+03 20.9560 9 Mg++ 0.1059657E-06 0.2072981E-06 0.5038277E-02 16.4373 10 Fe++ 0.1880513E-10 0.2195858E-04 0.1225943E+01 12.6865 11 Na+ 0.3335289E-03 0.3347093E-03 0.7692527E+01 8.2712 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1117528E+01 -.9529889E-02 -.1106906E+01 -.1092109E-02 2 H2O 0.5541636E+02 0.5516246E+02 0.2495050E+00 0.4389798E-02 3 Cl- 0.1783309E-03 0.1783309E-03 0.5445631E-25 0.0000000E+00 4 SO4-- 0.9591279E-03 -.1944660E-02 0.3998951E-02 -.1095164E-02 5 HCO3- 0.1307000E-04 0.1001468E-04 0.0000000E+00 0.3055320E-05 6 HS- -.5868845E-03 0.1959221E-02 -.3641269E-02 0.1095164E-02 7 H4SiO4 0.3251508E+00 0.1124019E-06 0.3251507E+00 0.0000000E+00 8 Ca++ 0.4775420E-02 0.3705780E-02 0.1069639E-02 0.0000000E+00 9 Mg++ 0.5065734E+00 0.2059495E-06 0.5065732E+00 0.0000000E+00 10 Fe++ 0.4801037E-01 0.2181573E-04 0.4798855E-01 0.0000000E+00 11 Na+ 0.3325319E-03 0.3325319E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9714E-16 Mass of aqueous solution: 0.993801E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 44.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1831E-04 -4.737 0.3297E-03 -3.482 3.583 0.3134E-01 CO2,gas 0.4059E-32 -32.392 0.1786E-30 -30.748 0.1941E-26 0.1199E-28 CH4,gas 0.3055E-05 -5.515 0.4901E-04 -4.310 0.5325 0.9148E-02 H2,gas 0.4368E-02 -2.360 0.8824E-02 -2.054 95.88 10.90 H2S,gas 0.7679E-12 -12.115 0.2617E-10 -10.582 0.2844E-06 0.1774E-08 S2,gas 0.4546E-48 -48.342 0.2915E-46 -46.535 0.3167E-42 0.1127E-44 CO,gas 0.1465E-34 -34.834 0.4103E-33 -33.387 0.4458E-29 0.3631E-31 SO3,gas 0.2502E-81 -81.602 0.2003E-79 -79.698 0.2177E-75 0.6203E-78 SO2,gas 0.3496E-51 -51.456 0.2239E-49 -49.650 0.2433E-45 0.8666E-48 HCl,gas 0.5446E-25 -25.264 0.1985E-23 -23.702 0.2157E-19 0.1350E-21 andradite 0.3565E-03 -3.448 0.1812 -0.742 0.3629 0.4707E-01 brucite 0.2045E-01 -1.689 1.193 0.077 2.389 0.5038 lizardite 0.1620 -0.790 44.90 1.652 89.93 17.25 magnetite 0.1564E-01 -1.806 3.620 0.559 7.251 0.6962 troilite-low 0.3577E-03 -3.447 0.3144E-01 -1.502 0.6297E-01 0.6503E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4171E-02 0.4171E-01 0.7431 -1.509 CO2,gas 0.9246E-30 0.9246E-29 1.1587 -28.970 CH4,gas 0.6960E-03 0.6960E-02 1.2106 -2.074 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1036E-45 0.1036E-44 1.0000 -44.985 CO,gas 0.3337E-32 0.3337E-31 1.0000 -31.477 SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244 SO2,gas 0.7964E-49 0.7964E-48 1.0000 -48.099 HCl,gas 0.1241E-22 0.1241E-21 1.0000 -21.906 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000882 % Solid products produced: Mass = 49.928792 g Volume = 18.503978 cm3 Porosity: 1.5725% V(tot) - V(min): 0.29562E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 44.4990000 g log = 1.6484 Original solution: 999.9993000 g Original solution / Rock added: 22.47 (Water/Rock Ratio), log = 1.3516 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33839E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 44.4990000 g New total amount of reactant added: 45.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3944E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 45.4990000 Water: Moles liquid = 0.5514E+02 kg liquid = 0.9933E+00 Moles total = 0.5541E+02 kg total = 0.9983E+00 Activity = 0.9999 Stoichiometric ionic strength = .4837098E-02 Osmotic coef. = 0.9512 True ionic strength = .1105219E-01 Chg. balance for total moles = -.3944E-13 Max. difference allowed = 0.1792E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17776E-11 -11.7502 0.15748E-11 -11.8028 0.88592E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18022E-03 -3.7442 0.15894E-03 -3.7988 0.88193E+00 -0.0546 4 SO4-- 0.26829E-30 -30.5714 0.17270E-30 -30.7627 0.64370E+00 -0.1913 5 HCO3- 0.11684E-24 -24.9324 0.10309E-24 -24.9868 0.88226E+00 -0.0544 6 HS- 0.14659E-04 -4.8339 0.12928E-04 -4.8885 0.88195E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34926E-02 -2.4568 0.22412E-02 -2.6495 0.64168E+00 -0.1927 9 Mg++ 0.10594E-06 -6.9750 0.67879E-07 -7.1683 0.64074E+00 -0.1933 10 Fe++ 0.18800E-10 -10.7258 0.12050E-10 -10.9190 0.64095E+00 -0.1932 11 Na+ 0.33747E-03 -3.4718 0.29755E-03 -3.5264 0.88173E+00 -0.0547 12 HSiO3- 0.10776E-06 -6.9675 0.95039E-07 -7.0221 0.88193E+00 -0.0546 13 Ca(HSiO3)+ 0.24651E-08 -8.6082 0.21749E-08 -8.6626 0.88228E+00 -0.0544 14 Mg(HSiO3)+ 0.13277E-12 -12.8769 0.11714E-12 -12.9313 0.88228E+00 -0.0544 15 NaHSiO3,aq 0.19113E-08 -8.7187 0.19113E-08 -8.7187 0.10000E+01 0.0000 16 CH4,aq 0.99317E-05 -5.0030 0.99206E-05 -5.0035 0.99888E+00 -0.0005 26 CaCl+ 0.20555E-06 -6.6871 0.18136E-06 -6.7415 0.88228E+00 -0.0544 27 CaCl2,aq 0.12783E-10 -10.8934 0.12783E-10 -10.8934 0.10000E+01 0.0000 28 CaOH+ 0.23626E-03 -3.6266 0.20845E-03 -3.6810 0.88228E+00 -0.0544 30 HCl,aq 0.49093E-16 -16.3090 0.49093E-16 -16.3090 0.10000E+01 0.0000 35 FeCl+ 0.14978E-14 -14.8246 0.13215E-14 -14.8789 0.88228E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42192E-08 -8.3748 0.37225E-08 -8.4292 0.88228E+00 -0.0544 40 HFeO2- 0.21938E-04 -4.6588 0.19348E-04 -4.7134 0.88193E+00 -0.0546 41 FeO+ 0.60704E-18 -18.2168 0.53558E-18 -18.2712 0.88228E+00 -0.0544 43 FeO2- 0.25963E-10 -10.5856 0.22897E-10 -10.6402 0.88193E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77893E-02 -2.1085 0.77806E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.89414E-11 -11.0486 0.78889E-11 -11.1030 0.88228E+00 -0.0544 49 MgOH+ 0.10131E-06 -6.9944 0.89384E-07 -7.0487 0.88228E+00 -0.0544 50 NaCl,aq 0.78819E-08 -8.1034 0.78819E-08 -8.1034 0.10000E+01 0.0000 51 NaOH,aq 0.11848E-05 -5.9264 0.11848E-05 -5.9264 0.10000E+01 0.0000 53 OH- 0.73425E-02 -2.1342 0.64746E-02 -2.1888 0.88180E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3992E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1777624E-11 -.9593393E-02 -.9666581E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999670E+06 0.0000 3 Cl- 0.1802244E-03 0.1804379E-03 0.6395091E+01 8.0040 4 SO4-- 0.2682861E-30 -.1957265E-02 -.1879600E+03 -7.1572 5 HCO3- 0.1168426E-24 0.9931724E-05 0.6058190E+00 -13.1840 6 HS- 0.1465852E-04 0.1971924E-02 0.6519535E+02 6.9143 7 H4SiO4 0.1036664E-08 0.1131761E-06 0.1087461E-01 -8.9844 8 Ca++ 0.3492612E-02 0.3729079E-02 0.1494079E+03 20.9560 9 Mg++ 0.1059372E-06 0.2072556E-06 0.5037242E-02 16.4373 10 Fe++ 0.1880014E-10 0.2196191E-04 0.1226129E+01 12.6865 11 Na+ 0.3374653E-03 0.3386599E-03 0.7783321E+01 8.2763 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1142642E+01 -.9529588E-02 -.1131949E+01 -.1163664E-02 2 H2O 0.5541431E+02 0.5515439E+02 0.2552394E+00 0.4677372E-02 3 Cl- 0.1792378E-03 0.1792378E-03 0.5831868E-25 0.0000000E+00 4 SO4-- 0.9801087E-03 -.1944248E-02 0.4091225E-02 -.1166868E-02 5 HCO3- 0.1307000E-04 0.9865669E-05 0.0000000E+00 0.3204331E-05 6 HS- -.6000732E-03 0.1958809E-02 -.3725751E-02 0.1166868E-02 7 H4SiO4 0.3324577E+00 0.1124234E-06 0.3324576E+00 0.0000000E+00 8 Ca++ 0.4882410E-02 0.3704277E-02 0.1178133E-02 0.0000000E+00 9 Mg++ 0.5179574E+00 0.2058771E-06 0.5179572E+00 0.0000000E+00 10 Fe++ 0.4908928E-01 0.2181585E-04 0.4906746E-01 0.0000000E+00 11 Na+ 0.3364075E-03 0.3364075E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3608E-15 Mass of aqueous solution: 0.993656E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 45.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.1951E-04 -4.710 0.3514E-03 -3.454 3.584 0.3339E-01 CO2,gas 0.4257E-32 -32.371 0.1873E-30 -30.727 0.1911E-26 0.1259E-28 CH4,gas 0.3204E-05 -5.494 0.5140E-04 -4.289 0.5242 0.9603E-02 H2,gas 0.4655E-02 -2.332 0.9402E-02 -2.027 95.89 11.61 H2S,gas 0.8182E-12 -12.087 0.2789E-10 -10.555 0.2844E-06 0.1890E-08 S2,gas 0.4843E-48 -48.315 0.3106E-46 -46.508 0.3167E-42 0.1201E-44 CO,gas 0.1538E-34 -34.813 0.4307E-33 -33.366 0.4393E-29 0.3812E-31 SO3,gas 0.2666E-81 -81.574 0.2134E-79 -79.671 0.2177E-75 0.6609E-78 SO2,gas 0.3725E-51 -51.429 0.2386E-49 -49.622 0.2433E-45 0.9233E-48 HCl,gas 0.5832E-25 -25.234 0.2126E-23 -23.672 0.2169E-19 0.1446E-21 andradite 0.3927E-03 -3.406 0.1996 -0.700 0.3909 0.5185E-01 brucite 0.2104E-01 -1.677 1.227 0.089 2.403 0.5182 lizardite 0.1656 -0.781 45.90 1.662 89.90 17.63 magnetite 0.1597E-01 -1.797 3.698 0.568 7.242 0.7111 troilite-low 0.3655E-03 -3.437 0.3213E-01 -1.493 0.6292E-01 0.6645E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4171E-02 0.4171E-01 0.7429 -1.509 CO2,gas 0.9100E-30 0.9100E-29 1.1598 -28.977 CH4,gas 0.6851E-03 0.6851E-02 1.2118 -2.081 H2,gas 0.9951E+00 0.9951E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3288E-32 0.3288E-31 1.0000 -31.483 SO3,gas 0.5700E-79 0.5700E-78 1.0000 -78.244 SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099 HCl,gas 0.1247E-22 0.1247E-21 1.0000 -21.904 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000939 % Solid products produced: Mass = 51.056497 g Volume = 18.921320 cm3 Porosity: 1.4494% V(tot) - V(min): 0.27828E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 45.4990000 g log = 1.6580 Original solution: 999.9993000 g Original solution / Rock added: 21.98 (Water/Rock Ratio), log = 1.3420 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.30293E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 45.4990000 g New total amount of reactant added: 46.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3941E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 46.4990000 Water: Moles liquid = 0.5513E+02 kg liquid = 0.9932E+00 Moles total = 0.5541E+02 kg total = 0.9983E+00 Activity = 0.9999 Stoichiometric ionic strength = .4837730E-02 Osmotic coef. = 0.9512 True ionic strength = .1105329E-01 Chg. balance for total moles = -.3941E-13 Max. difference allowed = 0.1801E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17774E-11 -11.7502 0.15746E-11 -11.8028 0.88591E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18116E-03 -3.7419 0.15977E-03 -3.7965 0.88192E+00 -0.0546 4 SO4-- 0.26836E-30 -30.5713 0.17274E-30 -30.7626 0.64369E+00 -0.1913 5 HCO3- 0.11516E-24 -24.9387 0.10160E-24 -24.9931 0.88225E+00 -0.0544 6 HS- 0.14661E-04 -4.8338 0.12930E-04 -4.8884 0.88195E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34917E-02 -2.4570 0.22405E-02 -2.6497 0.64167E+00 -0.1927 9 Mg++ 0.10591E-06 -6.9751 0.67859E-07 -7.1684 0.64073E+00 -0.1933 10 Fe++ 0.18795E-10 -10.7260 0.12047E-10 -10.9191 0.64094E+00 -0.1932 11 Na+ 0.34140E-03 -3.4667 0.30102E-03 -3.5214 0.88173E+00 -0.0547 12 HSiO3- 0.10778E-06 -6.9675 0.95053E-07 -7.0220 0.88192E+00 -0.0546 13 Ca(HSiO3)+ 0.24648E-08 -8.6082 0.21746E-08 -8.6626 0.88228E+00 -0.0544 14 Mg(HSiO3)+ 0.13275E-12 -12.8770 0.11712E-12 -12.9314 0.88228E+00 -0.0544 15 NaHSiO3,aq 0.19338E-08 -8.7136 0.19338E-08 -8.7136 0.10000E+01 0.0000 16 CH4,aq 0.97877E-05 -5.0093 0.97768E-05 -5.0098 0.99888E+00 -0.0005 26 CaCl+ 0.20657E-06 -6.6849 0.18225E-06 -6.7393 0.88228E+00 -0.0544 27 CaCl2,aq 0.12913E-10 -10.8890 0.12913E-10 -10.8890 0.10000E+01 0.0000 28 CaOH+ 0.23623E-03 -3.6267 0.20842E-03 -3.6811 0.88228E+00 -0.0544 30 HCl,aq 0.49342E-16 -16.3068 0.49342E-16 -16.3068 0.10000E+01 0.0000 35 FeCl+ 0.15051E-14 -14.8224 0.13279E-14 -14.8768 0.88228E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42186E-08 -8.3748 0.37220E-08 -8.4292 0.88228E+00 -0.0544 40 HFeO2- 0.21942E-04 -4.6587 0.19351E-04 -4.7133 0.88192E+00 -0.0546 41 FeO+ 0.60695E-18 -18.2168 0.53550E-18 -18.2712 0.88228E+00 -0.0544 43 FeO2- 0.25967E-10 -10.5856 0.22901E-10 -10.6402 0.88192E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77894E-02 -2.1085 0.77807E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.89854E-11 -11.0465 0.79276E-11 -11.1009 0.88228E+00 -0.0544 49 MgOH+ 0.10130E-06 -6.9944 0.89371E-07 -7.0488 0.88228E+00 -0.0544 50 NaCl,aq 0.80153E-08 -8.0961 0.80153E-08 -8.0961 0.10000E+01 0.0000 51 NaOH,aq 0.11988E-05 -5.9213 0.11988E-05 -5.9213 0.10000E+01 0.0000 53 OH- 0.73436E-02 -2.1341 0.64756E-02 -2.1887 0.88179E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3995E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1777376E-11 -.9594494E-02 -.9667689E+01 0.0000 2 H2O 0.1000000E+01 0.5552367E+02 0.9999669E+06 0.0000 3 Cl- 0.1811628E-03 0.1813774E-03 0.6428389E+01 8.0063 4 SO4-- 0.2683565E-30 -.1957141E-02 -.1879481E+03 -7.1570 5 HCO3- 0.1151610E-24 0.9787727E-05 0.5970354E+00 -13.1903 6 HS- 0.1466065E-04 0.1971802E-02 0.6519131E+02 6.9144 7 H4SiO4 0.1036664E-08 0.1132144E-06 0.1087829E-01 -8.9844 8 Ca++ 0.3491676E-02 0.3728111E-02 0.1493691E+03 20.9560 9 Mg++ 0.1059087E-06 0.2072130E-06 0.5036208E-02 16.4373 10 Fe++ 0.1879514E-10 0.2196524E-04 0.1226314E+01 12.6865 11 Na+ 0.3414029E-03 0.3426116E-03 0.7874141E+01 8.2814 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1167756E+01 -.9529287E-02 -.1156991E+01 -.1235220E-02 2 H2O 0.5541226E+02 0.5514632E+02 0.2609738E+00 0.4964944E-02 3 Cl- 0.1801447E-03 0.1801447E-03 0.6221729E-25 0.0000000E+00 4 SO4-- 0.1001089E-02 -.1943840E-02 0.4183498E-02 -.1238569E-02 5 HCO3- 0.1307000E-04 0.9721207E-05 0.0000000E+00 0.3348793E-05 6 HS- -.6132620E-03 0.1958401E-02 -.3810232E-02 0.1238569E-02 7 H4SiO4 0.3397647E+00 0.1124449E-06 0.3397646E+00 0.0000000E+00 8 Ca++ 0.4989400E-02 0.3702774E-02 0.1286626E-02 0.0000000E+00 9 Mg++ 0.5293413E+00 0.2058047E-06 0.5293411E+00 0.0000000E+00 10 Fe++ 0.5016819E-01 0.2181596E-04 0.5014637E-01 0.0000000E+00 11 Na+ 0.3402831E-03 0.3402831E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9714E-16 Mass of aqueous solution: 0.993510E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 46.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2071E-04 -4.684 0.3731E-03 -3.428 3.584 0.3544E-01 CO2,gas 0.4448E-32 -32.352 0.1958E-30 -30.708 0.1881E-26 0.1317E-28 CH4,gas 0.3349E-05 -5.475 0.5371E-04 -4.270 0.5161 0.1004E-01 H2,gas 0.4941E-02 -2.306 0.9981E-02 -2.001 95.90 12.33 H2S,gas 0.8685E-12 -12.061 0.2960E-10 -10.529 0.2844E-06 0.2007E-08 S2,gas 0.5141E-48 -48.289 0.3296E-46 -46.482 0.3167E-42 0.1274E-44 CO,gas 0.1609E-34 -34.794 0.4506E-33 -33.346 0.4329E-29 0.3988E-31 SO3,gas 0.2830E-81 -81.548 0.2266E-79 -79.645 0.2177E-75 0.7015E-78 SO2,gas 0.3954E-51 -51.403 0.2533E-49 -49.596 0.2434E-45 0.9801E-48 HCl,gas 0.6222E-25 -25.206 0.2268E-23 -23.644 0.2180E-19 0.1542E-21 andradite 0.4289E-03 -3.368 0.2179 -0.662 0.4176 0.5662E-01 brucite 0.2162E-01 -1.665 1.261 0.101 2.417 0.5327 lizardite 0.1692 -0.771 46.90 1.671 89.87 18.02 magnetite 0.1631E-01 -1.788 3.775 0.577 7.233 0.7259 troilite-low 0.3733E-03 -3.428 0.3281E-01 -1.484 0.6288E-01 0.6786E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4172E-02 0.4172E-01 0.7428 -1.509 CO2,gas 0.8959E-30 0.8959E-29 1.1610 -28.983 CH4,gas 0.6745E-03 0.6745E-02 1.2129 -2.087 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3240E-32 0.3240E-31 1.0000 -31.489 SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244 SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099 HCl,gas 0.1253E-22 0.1253E-21 1.0000 -21.902 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.000995 % Solid products produced: Mass = 52.184203 g Volume = 19.338662 cm3 Porosity: 1.3313% V(tot) - V(min): 0.26094E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 46.4990000 g log = 1.6674 Original solution: 999.9993000 g Original solution / Rock added: 21.51 (Water/Rock Ratio), log = 1.3326 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.16964E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 46.4990000 g New total amount of reactant added: 47.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3938E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 47.4990000 Water: Moles liquid = 0.5512E+02 kg liquid = 0.9931E+00 Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999 Stoichiometric ionic strength = .4838359E-02 Osmotic coef. = 0.9512 True ionic strength = .1105439E-01 Chg. balance for total moles = -.3938E-13 Max. difference allowed = 0.1811E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17771E-11 -11.7503 0.15744E-11 -11.8029 0.88591E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18210E-03 -3.7397 0.16060E-03 -3.7943 0.88192E+00 -0.0546 4 SO4-- 0.26843E-30 -30.5712 0.17278E-30 -30.7625 0.64367E+00 -0.1913 5 HCO3- 0.11353E-24 -24.9449 0.10016E-24 -24.9993 0.88225E+00 -0.0544 6 HS- 0.14663E-04 -4.8338 0.12932E-04 -4.8883 0.88195E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34907E-02 -2.4571 0.22399E-02 -2.6498 0.64166E+00 -0.1927 9 Mg++ 0.10588E-06 -6.9752 0.67840E-07 -7.1685 0.64072E+00 -0.1933 10 Fe++ 0.18790E-10 -10.7261 0.12043E-10 -10.9193 0.64093E+00 -0.1932 11 Na+ 0.34534E-03 -3.4618 0.30450E-03 -3.5164 0.88172E+00 -0.0547 12 HSiO3- 0.10779E-06 -6.9674 0.95066E-07 -7.0220 0.88192E+00 -0.0546 13 Ca(HSiO3)+ 0.24644E-08 -8.6083 0.21743E-08 -8.6627 0.88228E+00 -0.0544 14 Mg(HSiO3)+ 0.13273E-12 -12.8770 0.11711E-12 -12.9314 0.88228E+00 -0.0544 15 NaHSiO3,aq 0.19564E-08 -8.7085 0.19564E-08 -8.7085 0.10000E+01 0.0000 16 CH4,aq 0.96481E-05 -5.0156 0.96372E-05 -5.0160 0.99888E+00 -0.0005 26 CaCl+ 0.20758E-06 -6.6828 0.18314E-06 -6.7372 0.88228E+00 -0.0544 27 CaCl2,aq 0.13043E-10 -10.8846 0.13043E-10 -10.8846 0.10000E+01 0.0000 28 CaOH+ 0.23619E-03 -3.6267 0.20839E-03 -3.6811 0.88228E+00 -0.0544 30 HCl,aq 0.49590E-16 -16.3046 0.49590E-16 -16.3046 0.10000E+01 0.0000 35 FeCl+ 0.15125E-14 -14.8203 0.13344E-14 -14.8747 0.88228E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42181E-08 -8.3749 0.37215E-08 -8.4293 0.88228E+00 -0.0544 40 HFeO2- 0.21945E-04 -4.6587 0.19354E-04 -4.7132 0.88192E+00 -0.0546 41 FeO+ 0.60686E-18 -18.2169 0.53542E-18 -18.2713 0.88228E+00 -0.0544 43 FeO2- 0.25971E-10 -10.5855 0.22904E-10 -10.6401 0.88192E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77895E-02 -2.1085 0.77808E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.90294E-11 -11.0443 0.79664E-11 -11.0987 0.88228E+00 -0.0544 49 MgOH+ 0.10128E-06 -6.9945 0.89358E-07 -7.0489 0.88228E+00 -0.0544 50 NaCl,aq 0.81497E-08 -8.0889 0.81497E-08 -8.0889 0.10000E+01 0.0000 51 NaOH,aq 0.12128E-05 -5.9162 0.12128E-05 -5.9162 0.10000E+01 0.0000 53 OH- 0.73447E-02 -2.1340 0.64765E-02 -2.1887 0.88179E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3978E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1777129E-11 -.9595595E-02 -.9668798E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999668E+06 0.0000 3 Cl- 0.1821015E-03 0.1823172E-03 0.6461697E+01 8.0086 4 SO4-- 0.2684273E-30 -.1957021E-02 -.1879365E+03 -7.1567 5 HCO3- 0.1135300E-24 0.9648054E-05 0.5885155E+00 -13.1964 6 HS- 0.1466278E-04 0.1971684E-02 0.6518738E+02 6.9146 7 H4SiO4 0.1036664E-08 0.1132526E-06 0.1088196E-01 -8.9844 8 Ca++ 0.3490740E-02 0.3727143E-02 0.1493303E+03 20.9560 9 Mg++ 0.1058802E-06 0.2071705E-06 0.5035173E-02 16.4373 10 Fe++ 0.1879014E-10 0.2196857E-04 0.1226500E+01 12.6865 11 Na+ 0.3453416E-03 0.3465645E-03 0.7964988E+01 8.2865 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1192870E+01 -.9528985E-02 -.1182034E+01 -.1306777E-02 2 H2O 0.5541021E+02 0.5513825E+02 0.2667082E+00 0.5252514E-02 3 Cl- 0.1810516E-03 0.1810516E-03 0.6615214E-25 0.0000000E+00 4 SO4-- 0.1022070E-02 -.1943435E-02 0.4275772E-02 -.1310266E-02 5 HCO3- 0.1307000E-04 0.9581080E-05 0.0000000E+00 0.3488920E-05 6 HS- -.6264507E-03 0.1957997E-02 -.3894713E-02 0.1310266E-02 7 H4SiO4 0.3470716E+00 0.1124664E-06 0.3470715E+00 0.0000000E+00 8 Ca++ 0.5096390E-02 0.3701271E-02 0.1395119E-02 0.0000000E+00 9 Mg++ 0.5407252E+00 0.2057324E-06 0.5407250E+00 0.0000000E+00 10 Fe++ 0.5124710E-01 0.2181607E-04 0.5122528E-01 0.0000000E+00 11 Na+ 0.3441587E-03 0.3441587E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5551E-16 Mass of aqueous solution: 0.993365E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 47.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2192E-04 -4.659 0.3947E-03 -3.404 3.585 0.3748E-01 CO2,gas 0.4634E-32 -32.334 0.2039E-30 -30.690 0.1852E-26 0.1373E-28 CH4,gas 0.3489E-05 -5.457 0.5596E-04 -4.252 0.5083 0.1047E-01 H2,gas 0.5227E-02 -2.282 0.1056E-01 -1.976 95.91 13.04 H2S,gas 0.9188E-12 -12.037 0.3131E-10 -10.504 0.2844E-06 0.2123E-08 S2,gas 0.5439E-48 -48.265 0.3487E-46 -46.458 0.3168E-42 0.1348E-44 CO,gas 0.1677E-34 -34.775 0.4699E-33 -33.328 0.4268E-29 0.4158E-31 SO3,gas 0.2993E-81 -81.524 0.2397E-79 -79.620 0.2177E-75 0.7421E-78 SO2,gas 0.4183E-51 -51.379 0.2679E-49 -49.572 0.2434E-45 0.1037E-47 HCl,gas 0.6615E-25 -25.179 0.2412E-23 -23.618 0.2191E-19 0.1640E-21 andradite 0.4650E-03 -3.333 0.2363 -0.626 0.4433 0.6140E-01 brucite 0.2221E-01 -1.653 1.296 0.112 2.430 0.5471 lizardite 0.1728 -0.762 47.89 1.680 89.84 18.40 magnetite 0.1664E-01 -1.779 3.852 0.586 7.225 0.7407 troilite-low 0.3811E-03 -3.419 0.3350E-01 -1.475 0.6283E-01 0.6928E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4173E-02 0.4173E-01 0.7427 -1.509 CO2,gas 0.8823E-30 0.8823E-29 1.1621 -28.989 CH4,gas 0.6642E-03 0.6642E-02 1.2141 -2.093 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3194E-32 0.3194E-31 1.0000 -31.496 SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244 SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099 HCl,gas 0.1259E-22 0.1259E-21 1.0000 -21.900 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001052 % Solid products produced: Mass = 53.311908 g Volume = 19.756004 cm3 Porosity: 1.2180% V(tot) - V(min): 0.24360E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 47.4990000 g log = 1.6767 Original solution: 999.9993000 g Original solution / Rock added: 21.05 (Water/Rock Ratio), log = 1.3233 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.096 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 47.4990000 g New total amount of reactant added: 48.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3958E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 48.4990000 Water: Moles liquid = 0.5511E+02 kg liquid = 0.9929E+00 Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999 Stoichiometric ionic strength = .4838985E-02 Osmotic coef. = 0.9511 True ionic strength = .1105549E-01 Chg. balance for total moles = -.3958E-13 Max. difference allowed = 0.1820E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17769E-11 -11.7503 0.15741E-11 -11.8030 0.88590E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18304E-03 -3.7375 0.16143E-03 -3.7920 0.88191E+00 -0.0546 4 SO4-- 0.26850E-30 -30.5711 0.17282E-30 -30.7624 0.64366E+00 -0.1913 5 HCO3- 0.11195E-24 -24.9510 0.98765E-25 -25.0054 0.88225E+00 -0.0544 6 HS- 0.14665E-04 -4.8337 0.12934E-04 -4.8883 0.88194E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34898E-02 -2.4572 0.22392E-02 -2.6499 0.64165E+00 -0.1927 9 Mg++ 0.10585E-06 -6.9753 0.67820E-07 -7.1686 0.64071E+00 -0.1933 10 Fe++ 0.18785E-10 -10.7262 0.12040E-10 -10.9194 0.64092E+00 -0.1932 11 Na+ 0.34928E-03 -3.4568 0.30797E-03 -3.5115 0.88172E+00 -0.0547 12 HSiO3- 0.10781E-06 -6.9673 0.95080E-07 -7.0219 0.88191E+00 -0.0546 13 Ca(HSiO3)+ 0.24641E-08 -8.6083 0.21740E-08 -8.6627 0.88227E+00 -0.0544 14 Mg(HSiO3)+ 0.13271E-12 -12.8771 0.11709E-12 -12.9315 0.88227E+00 -0.0544 15 NaHSiO3,aq 0.19790E-08 -8.7036 0.19790E-08 -8.7036 0.10000E+01 0.0000 16 CH4,aq 0.95125E-05 -5.0217 0.95018E-05 -5.0222 0.99888E+00 -0.0005 26 CaCl+ 0.20859E-06 -6.6807 0.18403E-06 -6.7351 0.88227E+00 -0.0544 27 CaCl2,aq 0.13174E-10 -10.8803 0.13174E-10 -10.8803 0.10000E+01 0.0000 28 CaOH+ 0.23616E-03 -3.6268 0.20836E-03 -3.6812 0.88227E+00 -0.0544 30 HCl,aq 0.49838E-16 -16.3024 0.49838E-16 -16.3024 0.10000E+01 0.0000 35 FeCl+ 0.15199E-14 -14.8182 0.13409E-14 -14.8726 0.88227E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42175E-08 -8.3749 0.37210E-08 -8.4293 0.88227E+00 -0.0544 40 HFeO2- 0.21948E-04 -4.6586 0.19357E-04 -4.7132 0.88191E+00 -0.0546 41 FeO+ 0.60678E-18 -18.2170 0.53534E-18 -18.2714 0.88227E+00 -0.0544 43 FeO2- 0.25974E-10 -10.5855 0.22907E-10 -10.6400 0.88191E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77896E-02 -2.1085 0.77808E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.90733E-11 -11.0422 0.80051E-11 -11.0966 0.88227E+00 -0.0544 49 MgOH+ 0.10127E-06 -6.9945 0.89345E-07 -7.0489 0.88227E+00 -0.0544 50 NaCl,aq 0.82851E-08 -8.0817 0.82851E-08 -8.0817 0.10000E+01 0.0000 51 NaOH,aq 0.12268E-05 -5.9112 0.12268E-05 -5.9112 0.10000E+01 0.0000 53 OH- 0.73458E-02 -2.1340 0.64774E-02 -2.1886 0.88178E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4019E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1776881E-11 -.9596696E-02 -.9669906E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999667E+06 0.0000 3 Cl- 0.1830404E-03 0.1832573E-03 0.6495015E+01 8.0109 4 SO4-- 0.2684984E-30 -.1956904E-02 -.1879252E+03 -7.1565 5 HCO3- 0.1119474E-24 0.9512506E-05 0.5802472E+00 -13.2024 6 HS- 0.1466491E-04 0.1971569E-02 0.6518358E+02 6.9147 7 H4SiO4 0.1036664E-08 0.1132909E-06 0.1088564E-01 -8.9844 8 Ca++ 0.3489804E-02 0.3726175E-02 0.1492915E+03 20.9560 9 Mg++ 0.1058517E-06 0.2071279E-06 0.5034139E-02 16.4373 10 Fe++ 0.1878514E-10 0.2197190E-04 0.1226686E+01 12.6865 11 Na+ 0.3492815E-03 0.3505185E-03 0.8055861E+01 8.2915 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1217984E+01 -.9528683E-02 -.1207077E+01 -.1378335E-02 2 H2O 0.5540816E+02 0.5513017E+02 0.2724427E+00 0.5540083E-02 3 Cl- 0.1819586E-03 0.1819586E-03 0.7012324E-25 0.0000000E+00 4 SO4-- 0.1043051E-02 -.1943035E-02 0.4368045E-02 -.1381960E-02 5 HCO3- 0.1307000E-04 0.9445089E-05 0.0000000E+00 0.3624911E-05 6 HS- -.6396394E-03 0.1957596E-02 -.3979195E-02 0.1381960E-02 7 H4SiO4 0.3543785E+00 0.1124880E-06 0.3543784E+00 0.0000000E+00 8 Ca++ 0.5203380E-02 0.3699768E-02 0.1503612E-02 0.0000000E+00 9 Mg++ 0.5521092E+00 0.2056600E-06 0.5521089E+00 0.0000000E+00 10 Fe++ 0.5232600E-01 0.2181618E-04 0.5230419E-01 0.0000000E+00 11 Na+ 0.3480343E-03 0.3480343E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2082E-15 Mass of aqueous solution: 0.993220E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 48.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2312E-04 -4.636 0.4164E-03 -3.381 3.586 0.3953E-01 CO2,gas 0.4815E-32 -32.317 0.2119E-30 -30.674 0.1825E-26 0.1428E-28 CH4,gas 0.3625E-05 -5.441 0.5814E-04 -4.235 0.5007 0.1089E-01 H2,gas 0.5513E-02 -2.259 0.1114E-01 -1.953 95.91 13.76 H2S,gas 0.9691E-12 -12.014 0.3303E-10 -10.481 0.2844E-06 0.2239E-08 S2,gas 0.5736E-48 -48.241 0.3678E-46 -46.434 0.3168E-42 0.1422E-44 CO,gas 0.1744E-34 -34.758 0.4886E-33 -33.311 0.4208E-29 0.4324E-31 SO3,gas 0.3157E-81 -81.501 0.2528E-79 -79.597 0.2177E-75 0.7826E-78 SO2,gas 0.4411E-51 -51.355 0.2826E-49 -49.549 0.2434E-45 0.1094E-47 HCl,gas 0.7012E-25 -25.154 0.2557E-23 -23.592 0.2202E-19 0.1738E-21 andradite 0.5012E-03 -3.300 0.2547 -0.594 0.4679 0.6617E-01 brucite 0.2280E-01 -1.642 1.330 0.124 2.443 0.5615 lizardite 0.1764 -0.753 48.89 1.689 89.81 18.78 magnetite 0.1697E-01 -1.770 3.929 0.594 7.217 0.7555 troilite-low 0.3889E-03 -3.410 0.3418E-01 -1.466 0.6279E-01 0.7070E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4173E-02 0.4173E-01 0.7426 -1.509 CO2,gas 0.8690E-30 0.8690E-29 1.1632 -28.995 CH4,gas 0.6543E-03 0.6543E-02 1.2152 -2.100 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3149E-32 0.3149E-31 1.0000 -31.502 SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244 SO2,gas 0.7963E-49 0.7963E-48 1.0000 -48.099 HCl,gas 0.1266E-22 0.1266E-21 1.0000 -21.898 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001108 % Solid products produced: Mass = 54.439613 g Volume = 20.173346 cm3 Porosity: 1.1091% V(tot) - V(min): 0.22625E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 48.4990000 g log = 1.6857 Original solution: 999.9993000 g Original solution / Rock added: 20.62 (Water/Rock Ratio), log = 1.3143 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.21811E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 48.4990000 g New total amount of reactant added: 49.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3977E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 49.4990000 Water: Moles liquid = 0.5511E+02 kg liquid = 0.9928E+00 Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999 Stoichiometric ionic strength = .4839609E-02 Osmotic coef. = 0.9511 True ionic strength = .1105659E-01 Chg. balance for total moles = -.3977E-13 Max. difference allowed = 0.1829E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17766E-11 -11.7504 0.15739E-11 -11.8030 0.88590E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18398E-03 -3.7352 0.16225E-03 -3.7898 0.88191E+00 -0.0546 4 SO4-- 0.26857E-30 -30.5709 0.17287E-30 -30.7623 0.64365E+00 -0.1913 5 HCO3- 0.11041E-24 -24.9570 0.97409E-25 -25.0114 0.88224E+00 -0.0544 6 HS- 0.14667E-04 -4.8337 0.12935E-04 -4.8882 0.88194E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34889E-02 -2.4573 0.22386E-02 -2.6500 0.64164E+00 -0.1927 9 Mg++ 0.10582E-06 -6.9754 0.67801E-07 -7.1688 0.64070E+00 -0.1933 10 Fe++ 0.18780E-10 -10.7263 0.12036E-10 -10.9195 0.64091E+00 -0.1932 11 Na+ 0.35322E-03 -3.4520 0.31144E-03 -3.5066 0.88171E+00 -0.0547 12 HSiO3- 0.10783E-06 -6.9673 0.95094E-07 -7.0218 0.88191E+00 -0.0546 13 Ca(HSiO3)+ 0.24638E-08 -8.6084 0.21737E-08 -8.6628 0.88227E+00 -0.0544 14 Mg(HSiO3)+ 0.13270E-12 -12.8771 0.11707E-12 -12.9315 0.88227E+00 -0.0544 15 NaHSiO3,aq 0.20016E-08 -8.6986 0.20016E-08 -8.6986 0.10000E+01 0.0000 16 CH4,aq 0.93809E-05 -5.0278 0.93704E-05 -5.0282 0.99888E+00 -0.0005 26 CaCl+ 0.20960E-06 -6.6786 0.18492E-06 -6.7330 0.88227E+00 -0.0544 27 CaCl2,aq 0.13306E-10 -10.8760 0.13306E-10 -10.8760 0.10000E+01 0.0000 28 CaOH+ 0.23613E-03 -3.6269 0.20833E-03 -3.6813 0.88227E+00 -0.0544 30 HCl,aq 0.50087E-16 -16.3003 0.50087E-16 -16.3003 0.10000E+01 0.0000 35 FeCl+ 0.15272E-14 -14.8161 0.13474E-14 -14.8705 0.88227E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42169E-08 -8.3750 0.37204E-08 -8.4294 0.88227E+00 -0.0544 40 HFeO2- 0.21952E-04 -4.6585 0.19360E-04 -4.7131 0.88191E+00 -0.0546 41 FeO+ 0.60669E-18 -18.2170 0.53527E-18 -18.2714 0.88227E+00 -0.0544 43 FeO2- 0.25978E-10 -10.5854 0.22910E-10 -10.6400 0.88191E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77896E-02 -2.1085 0.77809E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.91172E-11 -11.0401 0.80438E-11 -11.0945 0.88227E+00 -0.0544 49 MgOH+ 0.10125E-06 -6.9946 0.89332E-07 -7.0490 0.88227E+00 -0.0544 50 NaCl,aq 0.84215E-08 -8.0746 0.84215E-08 -8.0746 0.10000E+01 0.0000 51 NaOH,aq 0.12408E-05 -5.9063 0.12408E-05 -5.9063 0.10000E+01 0.0000 53 OH- 0.73469E-02 -2.1339 0.64784E-02 -2.1885 0.88178E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3972E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1776633E-11 -.9597797E-02 -.9671014E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999667E+06 0.0000 3 Cl- 0.1839796E-03 0.1841977E-03 0.6528343E+01 8.0132 4 SO4-- 0.2685700E-30 -.1956790E-02 -.1879143E+03 -7.1563 5 HCO3- 0.1104109E-24 0.9380895E-05 0.5722191E+00 -13.2084 6 HS- 0.1466704E-04 0.1971457E-02 0.6517989E+02 6.9148 7 H4SiO4 0.1036664E-08 0.1133292E-06 0.1088931E-01 -8.9844 8 Ca++ 0.3488867E-02 0.3725207E-02 0.1492527E+03 20.9560 9 Mg++ 0.1058232E-06 0.2070854E-06 0.5033104E-02 16.4373 10 Fe++ 0.1878014E-10 0.2197523E-04 0.1226871E+01 12.6865 11 Na+ 0.3532225E-03 0.3544737E-03 0.8146761E+01 8.2964 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1243097E+01 -.9528381E-02 -.1232119E+01 -.1449893E-02 2 H2O 0.5540611E+02 0.5512210E+02 0.2781771E+00 0.5827650E-02 3 Cl- 0.1828655E-03 0.1828655E-03 0.7413058E-25 0.0000000E+00 4 SO4-- 0.1064032E-02 -.1942637E-02 0.4460319E-02 -.1453650E-02 5 HCO3- 0.1307000E-04 0.9313047E-05 0.0000000E+00 0.3756953E-05 6 HS- -.6528281E-03 0.1957199E-02 -.4063676E-02 0.1453650E-02 7 H4SiO4 0.3616854E+00 0.1125095E-06 0.3616853E+00 0.0000000E+00 8 Ca++ 0.5310370E-02 0.3698265E-02 0.1612105E-02 0.0000000E+00 9 Mg++ 0.5634931E+00 0.2055876E-06 0.5634929E+00 0.0000000E+00 10 Fe++ 0.5340491E-01 0.2181629E-04 0.5338310E-01 0.0000000E+00 11 Na+ 0.3519100E-03 0.3519100E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3192E-15 Mass of aqueous solution: 0.993074E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 49.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2432E-04 -4.614 0.4381E-03 -3.358 3.587 0.4158E-01 CO2,gas 0.4990E-32 -32.302 0.2196E-30 -30.658 0.1798E-26 0.1481E-28 CH4,gas 0.3757E-05 -5.425 0.6026E-04 -4.220 0.4934 0.1130E-01 H2,gas 0.5800E-02 -2.237 0.1172E-01 -1.931 95.92 14.47 H2S,gas 0.1019E-11 -11.992 0.3474E-10 -10.459 0.2845E-06 0.2355E-08 S2,gas 0.6034E-48 -48.219 0.3869E-46 -46.412 0.3168E-42 0.1496E-44 CO,gas 0.1809E-34 -34.742 0.5068E-33 -33.295 0.4150E-29 0.4486E-31 SO3,gas 0.3321E-81 -81.479 0.2659E-79 -79.575 0.2177E-75 0.8232E-78 SO2,gas 0.4640E-51 -51.333 0.2973E-49 -49.527 0.2434E-45 0.1150E-47 HCl,gas 0.7413E-25 -25.130 0.2703E-23 -23.568 0.2213E-19 0.1838E-21 andradite 0.5374E-03 -3.270 0.2731 -0.564 0.4914 0.7095E-01 brucite 0.2338E-01 -1.631 1.364 0.135 2.455 0.5760 lizardite 0.1800 -0.745 49.89 1.698 89.78 19.17 magnetite 0.1730E-01 -1.762 4.006 0.603 7.209 0.7704 troilite-low 0.3966E-03 -3.402 0.3487E-01 -1.458 0.6275E-01 0.7211E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4174E-02 0.4174E-01 0.7425 -1.509 CO2,gas 0.8562E-30 0.8562E-29 1.1642 -29.001 CH4,gas 0.6447E-03 0.6447E-02 1.2163 -2.106 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3105E-32 0.3105E-31 1.0000 -31.508 SO3,gas 0.5699E-79 0.5699E-78 1.0000 -78.244 SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099 HCl,gas 0.1272E-22 0.1272E-21 1.0000 -21.895 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001165 % Solid products produced: Mass = 55.567319 g Volume = 20.590688 cm3 Porosity: 1.0044% V(tot) - V(min): 0.20891E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 49.4990000 g log = 1.6946 Original solution: 999.9993000 g Original solution / Rock added: 20.20 (Water/Rock Ratio), log = 1.3054 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.14541E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94517E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 49.4990000 g New total amount of reactant added: 50.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3974E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 50.4990000 Water: Moles liquid = 0.5510E+02 kg liquid = 0.9926E+00 Moles total = 0.5540E+02 kg total = 0.9981E+00 Activity = 0.9999 Stoichiometric ionic strength = .4840230E-02 Osmotic coef. = 0.9511 True ionic strength = .1105769E-01 Chg. balance for total moles = -.3974E-13 Max. difference allowed = 0.1838E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17764E-11 -11.7505 0.15737E-11 -11.8031 0.88590E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18492E-03 -3.7330 0.16308E-03 -3.7876 0.88191E+00 -0.0546 4 SO4-- 0.26864E-30 -30.5708 0.17291E-30 -30.7622 0.64364E+00 -0.1914 5 HCO3- 0.10892E-24 -24.9629 0.96092E-25 -25.0173 0.88224E+00 -0.0544 6 HS- 0.14669E-04 -4.8336 0.12937E-04 -4.8882 0.88193E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34879E-02 -2.4574 0.22379E-02 -2.6502 0.64162E+00 -0.1927 9 Mg++ 0.10579E-06 -6.9755 0.67781E-07 -7.1689 0.64068E+00 -0.1934 10 Fe++ 0.18775E-10 -10.7264 0.12033E-10 -10.9196 0.64089E+00 -0.1932 11 Na+ 0.35716E-03 -3.4471 0.31492E-03 -3.5018 0.88171E+00 -0.0547 12 HSiO3- 0.10784E-06 -6.9672 0.95107E-07 -7.0218 0.88191E+00 -0.0546 13 Ca(HSiO3)+ 0.24634E-08 -8.6085 0.21734E-08 -8.6629 0.88226E+00 -0.0544 14 Mg(HSiO3)+ 0.13268E-12 -12.8772 0.11706E-12 -12.9316 0.88226E+00 -0.0544 15 NaHSiO3,aq 0.20242E-08 -8.6937 0.20242E-08 -8.6937 0.10000E+01 0.0000 16 CH4,aq 0.92530E-05 -5.0337 0.92427E-05 -5.0342 0.99888E+00 -0.0005 26 CaCl+ 0.21061E-06 -6.6765 0.18581E-06 -6.7309 0.88226E+00 -0.0544 27 CaCl2,aq 0.13438E-10 -10.8717 0.13438E-10 -10.8717 0.10000E+01 0.0000 28 CaOH+ 0.23610E-03 -3.6269 0.20830E-03 -3.6813 0.88226E+00 -0.0544 30 HCl,aq 0.50335E-16 -16.2981 0.50335E-16 -16.2981 0.10000E+01 0.0000 35 FeCl+ 0.15346E-14 -14.8140 0.13539E-14 -14.8684 0.88226E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42163E-08 -8.3751 0.37199E-08 -8.4295 0.88226E+00 -0.0544 40 HFeO2- 0.21955E-04 -4.6585 0.19362E-04 -4.7130 0.88191E+00 -0.0546 41 FeO+ 0.60661E-18 -18.2171 0.53519E-18 -18.2715 0.88226E+00 -0.0544 43 FeO2- 0.25982E-10 -10.5853 0.22914E-10 -10.6399 0.88191E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77897E-02 -2.1085 0.77810E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.91612E-11 -11.0380 0.80826E-11 -11.0925 0.88226E+00 -0.0544 49 MgOH+ 0.10124E-06 -6.9947 0.89319E-07 -7.0491 0.88226E+00 -0.0544 50 NaCl,aq 0.85589E-08 -8.0676 0.85589E-08 -8.0676 0.10000E+01 0.0000 51 NaOH,aq 0.12548E-05 -5.9014 0.12548E-05 -5.9014 0.10000E+01 0.0000 53 OH- 0.73480E-02 -2.1338 0.64793E-02 -2.1885 0.88178E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4001E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1776385E-11 -.9598898E-02 -.9672123E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999666E+06 0.0000 3 Cl- 0.1849191E-03 0.1851383E-03 0.6561680E+01 8.0155 4 SO4-- 0.2686419E-30 -.1956680E-02 -.1879037E+03 -7.1560 5 HCO3- 0.1089185E-24 0.9253046E-05 0.5644205E+00 -13.2142 6 HS- 0.1466918E-04 0.1971349E-02 0.6517630E+02 6.9149 7 H4SiO4 0.1036664E-08 0.1133675E-06 0.1089299E-01 -8.9844 8 Ca++ 0.3487930E-02 0.3724239E-02 0.1492139E+03 20.9560 9 Mg++ 0.1057947E-06 0.2070428E-06 0.5032070E-02 16.4373 10 Fe++ 0.1877514E-10 0.2197855E-04 0.1227057E+01 12.6865 11 Na+ 0.3571646E-03 0.3584300E-03 0.8237688E+01 8.3013 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1268211E+01 -.9528078E-02 -.1257162E+01 -.1521451E-02 2 H2O 0.5540406E+02 0.5511403E+02 0.2839115E+00 0.6115216E-02 3 Cl- 0.1837724E-03 0.1837724E-03 0.7817416E-25 0.0000000E+00 4 SO4-- 0.1085013E-02 -.1942243E-02 0.4552592E-02 -.1525336E-02 5 HCO3- 0.1307000E-04 0.9184778E-05 0.0000000E+00 0.3885222E-05 6 HS- -.6660168E-03 0.1956804E-02 -.4148157E-02 0.1525336E-02 7 H4SiO4 0.3689924E+00 0.1125311E-06 0.3689922E+00 0.0000000E+00 8 Ca++ 0.5417360E-02 0.3696762E-02 0.1720598E-02 0.0000000E+00 9 Mg++ 0.5748770E+00 0.2055153E-06 0.5748768E+00 0.0000000E+00 10 Fe++ 0.5448382E-01 0.2181640E-04 0.5446201E-01 0.0000000E+00 11 Na+ 0.3557856E-03 0.3557856E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.992929E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 50.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2553E-04 -4.593 0.4597E-03 -3.337 3.587 0.4363E-01 CO2,gas 0.5160E-32 -32.287 0.2271E-30 -30.644 0.1772E-26 0.1533E-28 CH4,gas 0.3885E-05 -5.411 0.6232E-04 -4.205 0.4863 0.1169E-01 H2,gas 0.6086E-02 -2.216 0.1229E-01 -1.910 95.93 15.19 H2S,gas 0.1070E-11 -11.971 0.3646E-10 -10.438 0.2845E-06 0.2472E-08 S2,gas 0.6331E-48 -48.198 0.4060E-46 -46.392 0.3168E-42 0.1570E-44 CO,gas 0.1873E-34 -34.727 0.5246E-33 -33.280 0.4093E-29 0.4643E-31 SO3,gas 0.3485E-81 -81.458 0.2790E-79 -79.554 0.2177E-75 0.8638E-78 SO2,gas 0.4869E-51 -51.313 0.3119E-49 -49.506 0.2434E-45 0.1207E-47 HCl,gas 0.7817E-25 -25.107 0.2850E-23 -23.545 0.2224E-19 0.1938E-21 andradite 0.5735E-03 -3.241 0.2915 -0.535 0.5141 0.7572E-01 brucite 0.2397E-01 -1.620 1.398 0.146 2.466 0.5904 lizardite 0.1836 -0.736 50.89 1.707 89.76 19.55 magnetite 0.1764E-01 -1.754 4.083 0.611 7.202 0.7852 troilite-low 0.4044E-03 -3.393 0.3555E-01 -1.449 0.6271E-01 0.7353E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4174E-02 0.4174E-01 0.7424 -1.509 CO2,gas 0.8438E-30 0.8438E-29 1.1652 -29.007 CH4,gas 0.6353E-03 0.6353E-02 1.2173 -2.112 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3063E-32 0.3063E-31 1.0000 -31.514 SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244 SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099 HCl,gas 0.1278E-22 0.1278E-21 1.0000 -21.893 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001221 % Solid products produced: Mass = 56.695024 g Volume = 21.008031 cm3 Porosity: 0.9036% V(tot) - V(min): 0.19157E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 50.4990000 g log = 1.7033 Original solution: 999.9993000 g Original solution / Rock added: 19.80 (Water/Rock Ratio), log = 1.2967 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.20599E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25219E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 50.4990000 g New total amount of reactant added: 51.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3994E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 51.4990000 Water: Moles liquid = 0.5509E+02 kg liquid = 0.9925E+00 Moles total = 0.5540E+02 kg total = 0.9981E+00 Activity = 0.9999 Stoichiometric ionic strength = .4840848E-02 Osmotic coef. = 0.9511 True ionic strength = .1105879E-01 Chg. balance for total moles = -.3994E-13 Max. difference allowed = 0.1847E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17761E-11 -11.7505 0.15735E-11 -11.8031 0.88589E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18586E-03 -3.7308 0.16391E-03 -3.7854 0.88190E+00 -0.0546 4 SO4-- 0.26871E-30 -30.5707 0.17295E-30 -30.7621 0.64363E+00 -0.1914 5 HCO3- 0.10747E-24 -24.9687 0.94812E-25 -25.0231 0.88223E+00 -0.0544 6 HS- 0.14671E-04 -4.8335 0.12939E-04 -4.8881 0.88193E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34870E-02 -2.4575 0.22373E-02 -2.6503 0.64161E+00 -0.1927 9 Mg++ 0.10577E-06 -6.9757 0.67762E-07 -7.1690 0.64067E+00 -0.1934 10 Fe++ 0.18770E-10 -10.7265 0.12029E-10 -10.9198 0.64088E+00 -0.1932 11 Na+ 0.36111E-03 -3.4424 0.31839E-03 -3.4970 0.88171E+00 -0.0547 12 HSiO3- 0.10786E-06 -6.9671 0.95121E-07 -7.0217 0.88190E+00 -0.0546 13 Ca(HSiO3)+ 0.24631E-08 -8.6085 0.21731E-08 -8.6629 0.88226E+00 -0.0544 14 Mg(HSiO3)+ 0.13266E-12 -12.8773 0.11704E-12 -12.9317 0.88226E+00 -0.0544 15 NaHSiO3,aq 0.20469E-08 -8.6889 0.20469E-08 -8.6889 0.10000E+01 0.0000 16 CH4,aq 0.91288E-05 -5.0396 0.91186E-05 -5.0401 0.99888E+00 -0.0005 26 CaCl+ 0.21162E-06 -6.6744 0.18670E-06 -6.7289 0.88226E+00 -0.0544 27 CaCl2,aq 0.13571E-10 -10.8674 0.13571E-10 -10.8674 0.10000E+01 0.0000 28 CaOH+ 0.23606E-03 -3.6270 0.20827E-03 -3.6814 0.88226E+00 -0.0544 30 HCl,aq 0.50583E-16 -16.2960 0.50583E-16 -16.2960 0.10000E+01 0.0000 35 FeCl+ 0.15420E-14 -14.8119 0.13604E-14 -14.8663 0.88226E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42158E-08 -8.3751 0.37194E-08 -8.4295 0.88226E+00 -0.0544 40 HFeO2- 0.21958E-04 -4.6584 0.19365E-04 -4.7130 0.88190E+00 -0.0546 41 FeO+ 0.60652E-18 -18.2172 0.53511E-18 -18.2716 0.88226E+00 -0.0544 43 FeO2- 0.25986E-10 -10.5853 0.22917E-10 -10.6398 0.88190E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77898E-02 -2.1085 0.77810E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.92051E-11 -11.0360 0.81213E-11 -11.0904 0.88226E+00 -0.0544 49 MgOH+ 0.10122E-06 -6.9947 0.89306E-07 -7.0491 0.88226E+00 -0.0544 50 NaCl,aq 0.86973E-08 -8.0606 0.86973E-08 -8.0606 0.10000E+01 0.0000 51 NaOH,aq 0.12688E-05 -5.8966 0.12688E-05 -5.8966 0.10000E+01 0.0000 53 OH- 0.73491E-02 -2.1338 0.64802E-02 -2.1884 0.88177E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19699E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4024E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1776137E-11 -.9599999E-02 -.9673231E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999665E+06 0.0000 3 Cl- 0.1858589E-03 0.1860792E-03 0.6595027E+01 8.0177 4 SO4-- 0.2687141E-30 -.1956572E-02 -.1878934E+03 -7.1558 5 HCO3- 0.1074682E-24 0.9128795E-05 0.5568413E+00 -13.2200 6 HS- 0.1467132E-04 0.1971244E-02 0.6517282E+02 6.9150 7 H4SiO4 0.1036664E-08 0.1134058E-06 0.1089667E-01 -8.9844 8 Ca++ 0.3486993E-02 0.3723270E-02 0.1491751E+03 20.9560 9 Mg++ 0.1057662E-06 0.2070003E-06 0.5031035E-02 16.4373 10 Fe++ 0.1877013E-10 0.2198188E-04 0.1227243E+01 12.6865 11 Na+ 0.3611080E-03 0.3623875E-03 0.8328641E+01 8.3061 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1293325E+01 -.9527775E-02 -.1282204E+01 -.1593010E-02 2 H2O 0.5540201E+02 0.5510596E+02 0.2896459E+00 0.6402781E-02 3 Cl- 0.1846793E-03 0.1846793E-03 0.8225399E-25 0.0000000E+00 4 SO4-- 0.1105993E-02 -.1941852E-02 0.4644865E-02 -.1597020E-02 5 HCO3- 0.1307000E-04 0.9060116E-05 0.0000000E+00 0.4009884E-05 6 HS- -.6792055E-03 0.1956413E-02 -.4232639E-02 0.1597020E-02 7 H4SiO4 0.3762993E+00 0.1125526E-06 0.3762992E+00 0.0000000E+00 8 Ca++ 0.5524350E-02 0.3695259E-02 0.1829091E-02 0.0000000E+00 9 Mg++ 0.5862609E+00 0.2054429E-06 0.5862607E+00 0.0000000E+00 10 Fe++ 0.5556273E-01 0.2181650E-04 0.5554092E-01 0.0000000E+00 11 Na+ 0.3596612E-03 0.3596612E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.992784E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 51.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2673E-04 -4.573 0.4814E-03 -3.317 3.588 0.4568E-01 CO2,gas 0.5325E-32 -32.274 0.2344E-30 -30.630 0.1747E-26 0.1584E-28 CH4,gas 0.4010E-05 -5.397 0.6432E-04 -4.192 0.4794 0.1208E-01 H2,gas 0.6372E-02 -2.196 0.1287E-01 -1.890 95.93 15.90 H2S,gas 0.1120E-11 -11.951 0.3817E-10 -10.418 0.2845E-06 0.2588E-08 S2,gas 0.6629E-48 -48.179 0.4251E-46 -46.372 0.3168E-42 0.1643E-44 CO,gas 0.1935E-34 -34.713 0.5419E-33 -33.266 0.4039E-29 0.4796E-31 SO3,gas 0.3648E-81 -81.438 0.2921E-79 -79.534 0.2177E-75 0.9044E-78 SO2,gas 0.5098E-51 -51.293 0.3266E-49 -49.486 0.2434E-45 0.1264E-47 HCl,gas 0.8225E-25 -25.085 0.2999E-23 -23.523 0.2235E-19 0.2039E-21 andradite 0.6097E-03 -3.215 0.3098 -0.509 0.5358 0.8050E-01 brucite 0.2456E-01 -1.610 1.432 0.156 2.477 0.6049 lizardite 0.1872 -0.728 51.88 1.715 89.73 19.93 magnetite 0.1797E-01 -1.745 4.160 0.619 7.194 0.8000 troilite-low 0.4122E-03 -3.385 0.3624E-01 -1.441 0.6267E-01 0.7495E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4175E-02 0.4175E-01 0.7423 -1.509 CO2,gas 0.8317E-30 0.8317E-29 1.1662 -29.013 CH4,gas 0.6263E-03 0.6263E-02 1.2184 -2.117 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.3021E-32 0.3021E-31 1.0000 -31.520 SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244 SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099 HCl,gas 0.1285E-22 0.1285E-21 1.0000 -21.891 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001277 % Solid products produced: Mass = 57.822730 g Volume = 21.425373 cm3 Porosity: 0.8066% V(tot) - V(min): 0.17423E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 51.4990000 g log = 1.7118 Original solution: 999.9993000 g Original solution / Rock added: 19.42 (Water/Rock Ratio), log = 1.2882 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 51.4990000 g New total amount of reactant added: 52.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3991E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 52.4990000 Water: Moles liquid = 0.5508E+02 kg liquid = 0.9923E+00 Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999 Stoichiometric ionic strength = .4841464E-02 Osmotic coef. = 0.9511 True ionic strength = .1105989E-01 Chg. balance for total moles = -.3991E-13 Max. difference allowed = 0.1856E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17759E-11 -11.7506 0.15732E-11 -11.8032 0.88589E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18680E-03 -3.7286 0.16474E-03 -3.7832 0.88190E+00 -0.0546 4 SO4-- 0.26879E-30 -30.5706 0.17300E-30 -30.7620 0.64362E+00 -0.1914 5 HCO3- 0.10606E-24 -24.9745 0.93568E-25 -25.0289 0.88223E+00 -0.0544 6 HS- 0.14673E-04 -4.8335 0.12941E-04 -4.8880 0.88193E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34861E-02 -2.4577 0.22367E-02 -2.6504 0.64160E+00 -0.1927 9 Mg++ 0.10574E-06 -6.9758 0.67742E-07 -7.1691 0.64066E+00 -0.1934 10 Fe++ 0.18765E-10 -10.7266 0.12026E-10 -10.9199 0.64087E+00 -0.1932 11 Na+ 0.36505E-03 -3.4376 0.32187E-03 -3.4923 0.88170E+00 -0.0547 12 HSiO3- 0.10788E-06 -6.9671 0.95135E-07 -7.0217 0.88190E+00 -0.0546 13 Ca(HSiO3)+ 0.24627E-08 -8.6086 0.21728E-08 -8.6630 0.88225E+00 -0.0544 14 Mg(HSiO3)+ 0.13264E-12 -12.8773 0.11702E-12 -12.9317 0.88225E+00 -0.0544 15 NaHSiO3,aq 0.20695E-08 -8.6841 0.20695E-08 -8.6841 0.10000E+01 0.0000 16 CH4,aq 0.90080E-05 -5.0454 0.89979E-05 -5.0459 0.99888E+00 -0.0005 26 CaCl+ 0.21263E-06 -6.6724 0.18759E-06 -6.7268 0.88225E+00 -0.0544 27 CaCl2,aq 0.13704E-10 -10.8631 0.13704E-10 -10.8631 0.10000E+01 0.0000 28 CaOH+ 0.23603E-03 -3.6270 0.20824E-03 -3.6814 0.88225E+00 -0.0544 30 HCl,aq 0.50831E-16 -16.2939 0.50831E-16 -16.2939 0.10000E+01 0.0000 35 FeCl+ 0.15493E-14 -14.8099 0.13669E-14 -14.8643 0.88225E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42152E-08 -8.3752 0.37189E-08 -8.4296 0.88225E+00 -0.0544 40 HFeO2- 0.21962E-04 -4.6583 0.19368E-04 -4.7129 0.88190E+00 -0.0546 41 FeO+ 0.60644E-18 -18.2172 0.53503E-18 -18.2716 0.88225E+00 -0.0544 43 FeO2- 0.25990E-10 -10.5852 0.22920E-10 -10.6398 0.88190E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77898E-02 -2.1085 0.77811E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.92490E-11 -11.0339 0.81599E-11 -11.0883 0.88225E+00 -0.0544 49 MgOH+ 0.10121E-06 -6.9948 0.89294E-07 -7.0492 0.88225E+00 -0.0544 50 NaCl,aq 0.88367E-08 -8.0537 0.88367E-08 -8.0537 0.10000E+01 0.0000 51 NaOH,aq 0.12829E-05 -5.8918 0.12829E-05 -5.8918 0.10000E+01 0.0000 53 OH- 0.73502E-02 -2.1337 0.64811E-02 -2.1883 0.88177E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4049E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1775889E-11 -.9601100E-02 -.9674340E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999664E+06 0.0000 3 Cl- 0.1867989E-03 0.1870204E-03 0.6628384E+01 8.0200 4 SO4-- 0.2687867E-30 -.1956468E-02 -.1878833E+03 -7.1556 5 HCO3- 0.1060582E-24 0.9007986E-05 0.5494721E+00 -13.2257 6 HS- 0.1467346E-04 0.1971142E-02 0.6516943E+02 6.9152 7 H4SiO4 0.1036664E-08 0.1134442E-06 0.1090036E-01 -8.9844 8 Ca++ 0.3486056E-02 0.3722302E-02 0.1491363E+03 20.9560 9 Mg++ 0.1057377E-06 0.2069577E-06 0.5030000E-02 16.4373 10 Fe++ 0.1876512E-10 0.2198521E-04 0.1227428E+01 12.6865 11 Na+ 0.3650524E-03 0.3663462E-03 0.8419621E+01 8.3109 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1318439E+01 -.9527472E-02 -.1307247E+01 -.1664569E-02 2 H2O 0.5539996E+02 0.5509788E+02 0.2953803E+00 0.6690344E-02 3 Cl- 0.1855862E-03 0.1855862E-03 0.8637006E-25 0.0000000E+00 4 SO4-- 0.1126974E-02 -.1941464E-02 0.4737139E-02 -.1668701E-02 5 HCO3- 0.1307000E-04 0.8938906E-05 0.0000000E+00 0.4131094E-05 6 HS- -.6923942E-03 0.1956025E-02 -.4317120E-02 0.1668701E-02 7 H4SiO4 0.3836062E+00 0.1125742E-06 0.3836061E+00 0.0000000E+00 8 Ca++ 0.5631340E-02 0.3693756E-02 0.1937583E-02 0.0000000E+00 9 Mg++ 0.5976449E+00 0.2053706E-06 0.5976447E+00 0.0000000E+00 10 Fe++ 0.5664164E-01 0.2181661E-04 0.5661982E-01 0.0000000E+00 11 Na+ 0.3635368E-03 0.3635368E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3747E-15 Mass of aqueous solution: 0.992638E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 52.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2793E-04 -4.554 0.5031E-03 -3.298 3.589 0.4773E-01 CO2,gas 0.5486E-32 -32.261 0.2414E-30 -30.617 0.1722E-26 0.1633E-28 CH4,gas 0.4131E-05 -5.384 0.6626E-04 -4.179 0.4727 0.1245E-01 H2,gas 0.6658E-02 -2.177 0.1345E-01 -1.871 95.94 16.61 H2S,gas 0.1170E-11 -11.932 0.3989E-10 -10.399 0.2845E-06 0.2704E-08 S2,gas 0.6927E-48 -48.159 0.4441E-46 -46.352 0.3168E-42 0.1717E-44 CO,gas 0.1995E-34 -34.700 0.5587E-33 -33.253 0.3985E-29 0.4944E-31 SO3,gas 0.3812E-81 -81.419 0.3052E-79 -79.515 0.2177E-75 0.9450E-78 SO2,gas 0.5327E-51 -51.274 0.3412E-49 -49.467 0.2434E-45 0.1320E-47 HCl,gas 0.8637E-25 -25.064 0.3149E-23 -23.502 0.2246E-19 0.2141E-21 andradite 0.6459E-03 -3.190 0.3282 -0.484 0.5568 0.8527E-01 brucite 0.2514E-01 -1.600 1.467 0.166 2.488 0.6193 lizardite 0.1908 -0.719 52.88 1.723 89.71 20.32 magnetite 0.1830E-01 -1.737 4.237 0.627 7.188 0.8148 troilite-low 0.4200E-03 -3.377 0.3692E-01 -1.433 0.6263E-01 0.7636E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4175E-02 0.4175E-01 0.7422 -1.509 CO2,gas 0.8200E-30 0.8200E-29 1.1672 -29.019 CH4,gas 0.6175E-03 0.6175E-02 1.2194 -2.123 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2981E-32 0.2981E-31 1.0000 -31.526 SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244 SO2,gas 0.7962E-49 0.7962E-48 1.0000 -48.099 HCl,gas 0.1291E-22 0.1291E-21 1.0000 -21.889 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001333 % Solid products produced: Mass = 58.950435 g Volume = 21.842715 cm3 Porosity: 0.7131% V(tot) - V(min): 0.15689E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 52.4990000 g log = 1.7202 Original solution: 999.9993000 g Original solution / Rock added: 19.05 (Water/Rock Ratio), log = 1.2798 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 52.4990000 g New total amount of reactant added: 53.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4010E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 53.4990000 Water: Moles liquid = 0.5507E+02 kg liquid = 0.9922E+00 Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999 Stoichiometric ionic strength = .4842078E-02 Osmotic coef. = 0.9511 True ionic strength = .1106099E-01 Chg. balance for total moles = -.4010E-13 Max. difference allowed = 0.1865E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17756E-11 -11.7506 0.15730E-11 -11.8033 0.88589E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18774E-03 -3.7264 0.16557E-03 -3.7810 0.88189E+00 -0.0546 4 SO4-- 0.26886E-30 -30.5705 0.17304E-30 -30.7619 0.64360E+00 -0.1914 5 HCO3- 0.10469E-24 -24.9801 0.92357E-25 -25.0345 0.88223E+00 -0.0544 6 HS- 0.14676E-04 -4.8334 0.12943E-04 -4.8880 0.88192E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34851E-02 -2.4578 0.22360E-02 -2.6505 0.64159E+00 -0.1927 9 Mg++ 0.10571E-06 -6.9759 0.67722E-07 -7.1693 0.64065E+00 -0.1934 10 Fe++ 0.18760E-10 -10.7268 0.12023E-10 -10.9200 0.64086E+00 -0.1932 11 Na+ 0.36900E-03 -3.4330 0.32534E-03 -3.4877 0.88170E+00 -0.0547 12 HSiO3- 0.10789E-06 -6.9670 0.95149E-07 -7.0216 0.88189E+00 -0.0546 13 Ca(HSiO3)+ 0.24624E-08 -8.6086 0.21724E-08 -8.6631 0.88225E+00 -0.0544 14 Mg(HSiO3)+ 0.13262E-12 -12.8774 0.11701E-12 -12.9318 0.88225E+00 -0.0544 15 NaHSiO3,aq 0.20922E-08 -8.6794 0.20922E-08 -8.6794 0.10000E+01 0.0000 16 CH4,aq 0.88905E-05 -5.0511 0.88805E-05 -5.0516 0.99888E+00 -0.0005 26 CaCl+ 0.21364E-06 -6.6703 0.18848E-06 -6.7247 0.88225E+00 -0.0544 27 CaCl2,aq 0.13839E-10 -10.8589 0.13839E-10 -10.8589 0.10000E+01 0.0000 28 CaOH+ 0.23600E-03 -3.6271 0.20821E-03 -3.6815 0.88225E+00 -0.0544 30 HCl,aq 0.51080E-16 -16.2918 0.51080E-16 -16.2918 0.10000E+01 0.0000 35 FeCl+ 0.15567E-14 -14.8078 0.13734E-14 -14.8622 0.88225E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42146E-08 -8.3752 0.37183E-08 -8.4297 0.88225E+00 -0.0544 40 HFeO2- 0.21965E-04 -4.6583 0.19371E-04 -4.7129 0.88189E+00 -0.0546 41 FeO+ 0.60635E-18 -18.2173 0.53495E-18 -18.2717 0.88225E+00 -0.0544 43 FeO2- 0.25994E-10 -10.5851 0.22924E-10 -10.6397 0.88189E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77899E-02 -2.1085 0.77812E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.92928E-11 -11.0319 0.81986E-11 -11.0863 0.88225E+00 -0.0544 49 MgOH+ 0.10120E-06 -6.9948 0.89281E-07 -7.0492 0.88225E+00 -0.0544 50 NaCl,aq 0.89770E-08 -8.0469 0.89770E-08 -8.0469 0.10000E+01 0.0000 51 NaOH,aq 0.12969E-05 -5.8871 0.12969E-05 -5.8871 0.10000E+01 0.0000 53 OH- 0.73513E-02 -2.1336 0.64821E-02 -2.1883 0.88176E+00 -0.0546 56 H2S,aq 0.19721E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.3959E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1775641E-11 -.9602201E-02 -.9675448E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999663E+06 0.0000 3 Cl- 0.1877392E-03 0.1879619E-03 0.6661751E+01 8.0222 4 SO4-- 0.2688596E-30 -.1956366E-02 -.1878735E+03 -7.1553 5 HCO3- 0.1046868E-24 0.8890474E-05 0.5423040E+00 -13.2313 6 HS- 0.1467560E-04 0.1971042E-02 0.6516614E+02 6.9153 7 H4SiO4 0.1036664E-08 0.1134825E-06 0.1090404E-01 -8.9844 8 Ca++ 0.3485119E-02 0.3721333E-02 0.1490974E+03 20.9560 9 Mg++ 0.1057092E-06 0.2069151E-06 0.5028965E-02 16.4373 10 Fe++ 0.1876012E-10 0.2198853E-04 0.1227614E+01 12.6865 11 Na+ 0.3689980E-03 0.3703060E-03 0.8510628E+01 8.3156 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1343553E+01 -.9527168E-02 -.1332290E+01 -.1736129E-02 2 H2O 0.5539790E+02 0.5508981E+02 0.3011147E+00 0.6977905E-02 3 Cl- 0.1864931E-03 0.1864931E-03 0.9052237E-25 0.0000000E+00 4 SO4-- 0.1147955E-02 -.1941079E-02 0.4829412E-02 -.1740378E-02 5 HCO3- 0.1307000E-04 0.8821003E-05 0.0000000E+00 0.4248997E-05 6 HS- -.7055829E-03 0.1955640E-02 -.4401602E-02 0.1740378E-02 7 H4SiO4 0.3909131E+00 0.1125958E-06 0.3909130E+00 0.0000000E+00 8 Ca++ 0.5738330E-02 0.3692254E-02 0.2046076E-02 0.0000000E+00 9 Mg++ 0.6090288E+00 0.2052983E-06 0.6090286E+00 0.0000000E+00 10 Fe++ 0.5772055E-01 0.2181671E-04 0.5769873E-01 0.0000000E+00 11 Na+ 0.3674124E-03 0.3674124E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.992493E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 53.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.2914E-04 -4.536 0.5248E-03 -3.280 3.589 0.4977E-01 CO2,gas 0.5642E-32 -32.249 0.2483E-30 -30.605 0.1698E-26 0.1681E-28 CH4,gas 0.4249E-05 -5.372 0.6815E-04 -4.167 0.4661 0.1282E-01 H2,gas 0.6945E-02 -2.158 0.1403E-01 -1.853 95.94 17.33 H2S,gas 0.1221E-11 -11.913 0.4160E-10 -10.381 0.2845E-06 0.2820E-08 S2,gas 0.7224E-48 -48.141 0.4632E-46 -46.334 0.3168E-42 0.1791E-44 CO,gas 0.2053E-34 -34.688 0.5751E-33 -33.240 0.3933E-29 0.5090E-31 SO3,gas 0.3976E-81 -81.401 0.3183E-79 -79.497 0.2177E-75 0.9856E-78 SO2,gas 0.5555E-51 -51.255 0.3559E-49 -49.449 0.2434E-45 0.1377E-47 HCl,gas 0.9052E-25 -25.043 0.3300E-23 -23.481 0.2257E-19 0.2244E-21 andradite 0.6820E-03 -3.166 0.3466 -0.460 0.5769 0.9005E-01 brucite 0.2573E-01 -1.590 1.501 0.176 2.498 0.6338 lizardite 0.1944 -0.711 53.88 1.731 89.68 20.70 magnetite 0.1864E-01 -1.730 4.314 0.635 7.181 0.8296 troilite-low 0.4278E-03 -3.369 0.3761E-01 -1.425 0.6260E-01 0.7778E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4176E-02 0.4176E-01 0.7421 -1.509 CO2,gas 0.8086E-30 0.8086E-29 1.1682 -29.025 CH4,gas 0.6089E-03 0.6089E-02 1.2204 -2.129 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2942E-32 0.2942E-31 1.0000 -31.531 SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244 SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099 HCl,gas 0.1297E-22 0.1297E-21 1.0000 -21.887 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001389 % Solid products produced: Mass = 60.078140 g Volume = 22.260057 cm3 Porosity: 0.6230% V(tot) - V(min): 0.13954E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 53.4990000 g log = 1.7283 Original solution: 999.9993000 g Original solution / Rock added: 18.69 (Water/Rock Ratio), log = 1.2717 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.16358E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 53.4990000 g New total amount of reactant added: 54.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4008E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 54.4990000 Water: Moles liquid = 0.5507E+02 kg liquid = 0.9920E+00 Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999 Stoichiometric ionic strength = .4842690E-02 Osmotic coef. = 0.9511 True ionic strength = .1106210E-01 Chg. balance for total moles = -.4008E-13 Max. difference allowed = 0.1874E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17754E-11 -11.7507 0.15728E-11 -11.8033 0.88588E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18868E-03 -3.7243 0.16639E-03 -3.7789 0.88189E+00 -0.0546 4 SO4-- 0.26893E-30 -30.5704 0.17308E-30 -30.7617 0.64359E+00 -0.1914 5 HCO3- 0.10335E-24 -24.9857 0.91180E-25 -25.0401 0.88222E+00 -0.0544 6 HS- 0.14678E-04 -4.8333 0.12945E-04 -4.8879 0.88192E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34842E-02 -2.4579 0.22354E-02 -2.6506 0.64158E+00 -0.1928 9 Mg++ 0.10568E-06 -6.9760 0.67703E-07 -7.1694 0.64064E+00 -0.1934 10 Fe++ 0.18755E-10 -10.7269 0.12019E-10 -10.9201 0.64085E+00 -0.1932 11 Na+ 0.37294E-03 -3.4284 0.32882E-03 -3.4830 0.88169E+00 -0.0547 12 HSiO3- 0.10791E-06 -6.9669 0.95162E-07 -7.0215 0.88189E+00 -0.0546 13 Ca(HSiO3)+ 0.24621E-08 -8.6087 0.21721E-08 -8.6631 0.88225E+00 -0.0544 14 Mg(HSiO3)+ 0.13260E-12 -12.8774 0.11699E-12 -12.9319 0.88225E+00 -0.0544 15 NaHSiO3,aq 0.21149E-08 -8.6747 0.21149E-08 -8.6747 0.10000E+01 0.0000 16 CH4,aq 0.87761E-05 -5.0567 0.87663E-05 -5.0572 0.99888E+00 -0.0005 26 CaCl+ 0.21464E-06 -6.6683 0.18937E-06 -6.7227 0.88225E+00 -0.0544 27 CaCl2,aq 0.13973E-10 -10.8547 0.13973E-10 -10.8547 0.10000E+01 0.0000 28 CaOH+ 0.23596E-03 -3.6272 0.20818E-03 -3.6816 0.88225E+00 -0.0544 30 HCl,aq 0.51328E-16 -16.2896 0.51328E-16 -16.2896 0.10000E+01 0.0000 35 FeCl+ 0.15640E-14 -14.8058 0.13798E-14 -14.8602 0.88225E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42140E-08 -8.3753 0.37178E-08 -8.4297 0.88225E+00 -0.0544 40 HFeO2- 0.21968E-04 -4.6582 0.19374E-04 -4.7128 0.88189E+00 -0.0546 41 FeO+ 0.60627E-18 -18.2173 0.53488E-18 -18.2717 0.88225E+00 -0.0544 43 FeO2- 0.25997E-10 -10.5851 0.22927E-10 -10.6397 0.88189E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77900E-02 -2.1085 0.77812E-02 -2.1090 0.99888E+00 -0.0005 48 MgCl+ 0.93367E-11 -11.0298 0.82373E-11 -11.0842 0.88225E+00 -0.0544 49 MgOH+ 0.10118E-06 -6.9949 0.89268E-07 -7.0493 0.88225E+00 -0.0544 50 NaCl,aq 0.91184E-08 -8.0401 0.91184E-08 -8.0401 0.10000E+01 0.0000 51 NaOH,aq 0.13110E-05 -5.8824 0.13110E-05 -5.8824 0.10000E+01 0.0000 53 OH- 0.73524E-02 -2.1336 0.64830E-02 -2.1882 0.88176E+00 -0.0547 56 H2S,aq 0.19721E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4090E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1775393E-11 -.9603302E-02 -.9676557E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999662E+06 0.0000 3 Cl- 0.1886798E-03 0.1889036E-03 0.6695127E+01 8.0245 4 SO4-- 0.2689328E-30 -.1956268E-02 -.1878640E+03 -7.1551 5 HCO3- 0.1033524E-24 0.8776120E-05 0.5353286E+00 -13.2368 6 HS- 0.1467775E-04 0.1970946E-02 0.6516294E+02 6.9154 7 H4SiO4 0.1036664E-08 0.1135209E-06 0.1090773E-01 -8.9844 8 Ca++ 0.3484182E-02 0.3720364E-02 0.1490586E+03 20.9560 9 Mg++ 0.1056807E-06 0.2068726E-06 0.5027929E-02 16.4373 10 Fe++ 0.1875510E-10 0.2199186E-04 0.1227799E+01 12.6865 11 Na+ 0.3729448E-03 0.3742670E-03 0.8601661E+01 8.3203 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1368667E+01 -.9526865E-02 -.1357332E+01 -.1807690E-02 2 H2O 0.5539585E+02 0.5508174E+02 0.3068491E+00 0.7265466E-02 3 Cl- 0.1874000E-03 0.1874000E-03 0.9471093E-25 0.0000000E+00 4 SO4-- 0.1168936E-02 -.1940697E-02 0.4921686E-02 -.1812053E-02 5 HCO3- 0.1307000E-04 0.8706267E-05 0.0000000E+00 0.4363733E-05 6 HS- -.7187717E-03 0.1955258E-02 -.4486083E-02 0.1812053E-02 7 H4SiO4 0.3982201E+00 0.1126173E-06 0.3982199E+00 0.0000000E+00 8 Ca++ 0.5845320E-02 0.3690752E-02 0.2154568E-02 0.0000000E+00 9 Mg++ 0.6204127E+00 0.2052260E-06 0.6204125E+00 0.0000000E+00 10 Fe++ 0.5879946E-01 0.2181682E-04 0.5877764E-01 0.0000000E+00 11 Na+ 0.3712880E-03 0.3712880E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.992348E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 54.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3034E-04 -4.518 0.5465E-03 -3.262 3.590 0.5182E-01 CO2,gas 0.5794E-32 -32.237 0.2550E-30 -30.593 0.1675E-26 0.1728E-28 CH4,gas 0.4364E-05 -5.360 0.6999E-04 -4.155 0.4598 0.1317E-01 H2,gas 0.7231E-02 -2.141 0.1461E-01 -1.835 95.95 18.04 H2S,gas 0.1271E-11 -11.896 0.4331E-10 -10.363 0.2845E-06 0.2936E-08 S2,gas 0.7522E-48 -48.124 0.4823E-46 -46.317 0.3168E-42 0.1865E-44 CO,gas 0.2110E-34 -34.676 0.5911E-33 -33.228 0.3883E-29 0.5231E-31 SO3,gas 0.4140E-81 -81.383 0.3314E-79 -79.480 0.2177E-75 0.1026E-77 SO2,gas 0.5784E-51 -51.238 0.3705E-49 -49.431 0.2434E-45 0.1434E-47 HCl,gas 0.9471E-25 -25.024 0.3453E-23 -23.462 0.2268E-19 0.2348E-21 andradite 0.7182E-03 -3.144 0.3650 -0.438 0.5963 0.9482E-01 brucite 0.2631E-01 -1.580 1.535 0.186 2.508 0.6482 lizardite 0.1980 -0.703 54.88 1.739 89.66 21.08 magnetite 0.1897E-01 -1.722 4.391 0.643 7.175 0.8445 troilite-low 0.4356E-03 -3.361 0.3829E-01 -1.417 0.6256E-01 0.7920E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4176E-02 0.4176E-01 0.7420 -1.509 CO2,gas 0.7975E-30 0.7975E-29 1.1691 -29.030 CH4,gas 0.6006E-03 0.6006E-02 1.2213 -2.135 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2904E-32 0.2904E-31 1.0000 -31.537 SO3,gas 0.5698E-79 0.5698E-78 1.0000 -78.244 SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099 HCl,gas 0.1304E-22 0.1304E-21 1.0000 -21.885 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001445 % Solid products produced: Mass = 61.205845 g Volume = 22.677399 cm3 Porosity: 0.5360% V(tot) - V(min): 0.12220E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 54.4990000 g log = 1.7364 Original solution: 999.9993000 g Original solution / Rock added: 18.35 (Water/Rock Ratio), log = 1.2636 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 54.4990000 g New total amount of reactant added: 55.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4027E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 55.4990000 Water: Moles liquid = 0.5506E+02 kg liquid = 0.9919E+00 Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999 Stoichiometric ionic strength = .4843300E-02 Osmotic coef. = 0.9511 True ionic strength = .1106320E-01 Chg. balance for total moles = -.4027E-13 Max. difference allowed = 0.1883E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17751E-11 -11.7508 0.15726E-11 -11.8034 0.88588E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.18962E-03 -3.7221 0.16722E-03 -3.7767 0.88189E+00 -0.0546 4 SO4-- 0.26901E-30 -30.5702 0.17313E-30 -30.7616 0.64358E+00 -0.1914 5 HCO3- 0.10205E-24 -24.9912 0.90033E-25 -25.0456 0.88222E+00 -0.0544 6 HS- 0.14680E-04 -4.8333 0.12946E-04 -4.8879 0.88191E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34832E-02 -2.4580 0.22347E-02 -2.6508 0.64157E+00 -0.1928 9 Mg++ 0.10565E-06 -6.9761 0.67683E-07 -7.1695 0.64063E+00 -0.1934 10 Fe++ 0.18750E-10 -10.7270 0.12016E-10 -10.9203 0.64083E+00 -0.1933 11 Na+ 0.37689E-03 -3.4238 0.33230E-03 -3.4785 0.88169E+00 -0.0547 12 HSiO3- 0.10792E-06 -6.9669 0.95176E-07 -7.0215 0.88189E+00 -0.0546 13 Ca(HSiO3)+ 0.24617E-08 -8.6088 0.21718E-08 -8.6632 0.88224E+00 -0.0544 14 Mg(HSiO3)+ 0.13259E-12 -12.8775 0.11697E-12 -12.9319 0.88224E+00 -0.0544 15 NaHSiO3,aq 0.21375E-08 -8.6701 0.21375E-08 -8.6701 0.10000E+01 0.0000 16 CH4,aq 0.86648E-05 -5.0622 0.86551E-05 -5.0627 0.99888E+00 -0.0005 26 CaCl+ 0.21565E-06 -6.6662 0.19026E-06 -6.7207 0.88224E+00 -0.0544 27 CaCl2,aq 0.14109E-10 -10.8505 0.14109E-10 -10.8505 0.10000E+01 0.0000 28 CaOH+ 0.23593E-03 -3.6272 0.20815E-03 -3.6816 0.88224E+00 -0.0544 30 HCl,aq 0.51576E-16 -16.2875 0.51576E-16 -16.2875 0.10000E+01 0.0000 35 FeCl+ 0.15714E-14 -14.8037 0.13863E-14 -14.8581 0.88224E+00 -0.0544 38 FeO,aq 0.19179E-07 -7.7172 0.19179E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42135E-08 -8.3754 0.37173E-08 -8.4298 0.88224E+00 -0.0544 40 HFeO2- 0.21972E-04 -4.6581 0.19377E-04 -4.7127 0.88189E+00 -0.0546 41 FeO+ 0.60618E-18 -18.2174 0.53480E-18 -18.2718 0.88224E+00 -0.0544 43 FeO2- 0.26001E-10 -10.5850 0.22930E-10 -10.6396 0.88189E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77900E-02 -2.1085 0.77813E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.93806E-11 -11.0278 0.82759E-11 -11.0822 0.88224E+00 -0.0544 49 MgOH+ 0.10117E-06 -6.9950 0.89255E-07 -7.0494 0.88224E+00 -0.0544 50 NaCl,aq 0.92608E-08 -8.0334 0.92608E-08 -8.0334 0.10000E+01 0.0000 51 NaOH,aq 0.13250E-05 -5.8778 0.13250E-05 -5.8778 0.10000E+01 0.0000 53 OH- 0.73535E-02 -2.1335 0.64840E-02 -2.1882 0.88175E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4028E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1775144E-11 -.9604404E-02 -.9677666E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999662E+06 0.0000 3 Cl- 0.1896207E-03 0.1898456E-03 0.6728514E+01 8.0267 4 SO4-- 0.2690063E-30 -.1956172E-02 -.1878548E+03 -7.1548 5 HCO3- 0.1020535E-24 0.8664795E-05 0.5285379E+00 -13.2422 6 HS- 0.1467990E-04 0.1970852E-02 0.6515983E+02 6.9155 7 H4SiO4 0.1036664E-08 0.1135593E-06 0.1091142E-01 -8.9844 8 Ca++ 0.3483245E-02 0.3719395E-02 0.1490198E+03 20.9560 9 Mg++ 0.1056522E-06 0.2068300E-06 0.5026894E-02 16.4373 10 Fe++ 0.1875009E-10 0.2199519E-04 0.1227985E+01 12.6865 11 Na+ 0.3768927E-03 0.3782292E-03 0.8692721E+01 8.3249 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1393781E+01 -.9526561E-02 -.1382375E+01 -.1879250E-02 2 H2O 0.5539380E+02 0.5507367E+02 0.3125835E+00 0.7553025E-02 3 Cl- 0.1883069E-03 0.1883069E-03 0.9893572E-25 0.0000000E+00 4 SO4-- 0.1189916E-02 -.1940317E-02 0.5013959E-02 -.1883726E-02 5 HCO3- 0.1307000E-04 0.8594568E-05 0.0000000E+00 0.4475432E-05 6 HS- -.7319604E-03 0.1954878E-02 -.4570564E-02 0.1883726E-02 7 H4SiO4 0.4055270E+00 0.1126389E-06 0.4055269E+00 0.0000000E+00 8 Ca++ 0.5952310E-02 0.3689249E-02 0.2263061E-02 0.0000000E+00 9 Mg++ 0.6317967E+00 0.2051536E-06 0.6317964E+00 0.0000000E+00 10 Fe++ 0.5987837E-01 0.2181692E-04 0.5985655E-01 0.0000000E+00 11 Na+ 0.3751636E-03 0.3751636E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1804E-15 Mass of aqueous solution: 0.992202E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 55.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3155E-04 -4.501 0.5682E-03 -3.246 3.591 0.5387E-01 CO2,gas 0.5942E-32 -32.226 0.2615E-30 -30.582 0.1653E-26 0.1773E-28 CH4,gas 0.4475E-05 -5.349 0.7179E-04 -4.144 0.4536 0.1352E-01 H2,gas 0.7517E-02 -2.124 0.1518E-01 -1.819 95.96 18.76 H2S,gas 0.1321E-11 -11.879 0.4503E-10 -10.347 0.2846E-06 0.3053E-08 S2,gas 0.7819E-48 -48.107 0.5014E-46 -46.300 0.3168E-42 0.1938E-44 CO,gas 0.2166E-34 -34.664 0.6067E-33 -33.217 0.3834E-29 0.5369E-31 SO3,gas 0.4303E-81 -81.366 0.3445E-79 -79.463 0.2177E-75 0.1067E-77 SO2,gas 0.6013E-51 -51.221 0.3852E-49 -49.414 0.2434E-45 0.1491E-47 HCl,gas 0.9894E-25 -25.005 0.3607E-23 -23.443 0.2280E-19 0.2453E-21 andradite 0.7544E-03 -3.122 0.3833 -0.416 0.6150 0.9960E-01 brucite 0.2690E-01 -1.570 1.569 0.196 2.517 0.6626 lizardite 0.2016 -0.695 55.87 1.747 89.64 21.47 magnetite 0.1930E-01 -1.714 4.468 0.650 7.168 0.8593 troilite-low 0.4434E-03 -3.353 0.3898E-01 -1.409 0.6253E-01 0.8061E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4177E-02 0.4177E-01 0.7420 -1.509 CO2,gas 0.7867E-30 0.7867E-29 1.1700 -29.036 CH4,gas 0.5925E-03 0.5925E-02 1.2223 -2.140 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2868E-32 0.2868E-31 1.0000 -31.542 SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244 SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099 HCl,gas 0.1310E-22 0.1310E-21 1.0000 -21.883 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001501 % Solid products produced: Mass = 62.333551 g Volume = 23.094741 cm3 Porosity: 0.4520% V(tot) - V(min): 0.10486E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 55.4990000 g log = 1.7443 Original solution: 999.9993000 g Original solution / Rock added: 18.02 (Water/Rock Ratio), log = 1.2557 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.14541E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.24235E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 55.4990000 g New total amount of reactant added: 56.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4002E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 56.4990000 Water: Moles liquid = 0.5505E+02 kg liquid = 0.9917E+00 Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999 Stoichiometric ionic strength = .4843907E-02 Osmotic coef. = 0.9511 True ionic strength = .1106430E-01 Chg. balance for total moles = -.4002E-13 Max. difference allowed = 0.1892E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17749E-11 -11.7508 0.15723E-11 -11.8035 0.88587E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19056E-03 -3.7200 0.16805E-03 -3.7746 0.88188E+00 -0.0546 4 SO4-- 0.26908E-30 -30.5701 0.17317E-30 -30.7615 0.64357E+00 -0.1914 5 HCO3- 0.10079E-24 -24.9966 0.88917E-25 -25.0510 0.88221E+00 -0.0544 6 HS- 0.14682E-04 -4.8332 0.12948E-04 -4.8878 0.88191E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34823E-02 -2.4581 0.22341E-02 -2.6509 0.64155E+00 -0.1928 9 Mg++ 0.10562E-06 -6.9762 0.67664E-07 -7.1696 0.64061E+00 -0.1934 10 Fe++ 0.18745E-10 -10.7271 0.12012E-10 -10.9204 0.64082E+00 -0.1933 11 Na+ 0.38084E-03 -3.4193 0.33578E-03 -3.4739 0.88169E+00 -0.0547 12 HSiO3- 0.10794E-06 -6.9668 0.95190E-07 -7.0214 0.88188E+00 -0.0546 13 Ca(HSiO3)+ 0.24614E-08 -8.6088 0.21715E-08 -8.6632 0.88224E+00 -0.0544 14 Mg(HSiO3)+ 0.13257E-12 -12.8776 0.11696E-12 -12.9320 0.88224E+00 -0.0544 15 NaHSiO3,aq 0.21602E-08 -8.6655 0.21602E-08 -8.6655 0.10000E+01 0.0000 16 CH4,aq 0.85564E-05 -5.0677 0.85468E-05 -5.0682 0.99888E+00 -0.0005 26 CaCl+ 0.21666E-06 -6.6642 0.19115E-06 -6.7186 0.88224E+00 -0.0544 27 CaCl2,aq 0.14245E-10 -10.8463 0.14245E-10 -10.8463 0.10000E+01 0.0000 28 CaOH+ 0.23590E-03 -3.6273 0.20812E-03 -3.6817 0.88224E+00 -0.0544 30 HCl,aq 0.51825E-16 -16.2855 0.51825E-16 -16.2855 0.10000E+01 0.0000 35 FeCl+ 0.15787E-14 -14.8017 0.13928E-14 -14.8561 0.88224E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42129E-08 -8.3754 0.37168E-08 -8.4298 0.88224E+00 -0.0544 40 HFeO2- 0.21975E-04 -4.6581 0.19379E-04 -4.7127 0.88188E+00 -0.0546 41 FeO+ 0.60610E-18 -18.2175 0.53472E-18 -18.2719 0.88224E+00 -0.0544 43 FeO2- 0.26005E-10 -10.5849 0.22933E-10 -10.6395 0.88188E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77901E-02 -2.1085 0.77813E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.94244E-11 -11.0257 0.83146E-11 -11.0802 0.88224E+00 -0.0544 49 MgOH+ 0.10115E-06 -6.9950 0.89242E-07 -7.0494 0.88224E+00 -0.0544 50 NaCl,aq 0.94042E-08 -8.0267 0.94042E-08 -8.0267 0.10000E+01 0.0000 51 NaOH,aq 0.13391E-05 -5.8732 0.13391E-05 -5.8732 0.10000E+01 0.0000 53 OH- 0.73546E-02 -2.1334 0.64849E-02 -2.1881 0.88175E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4006E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1774896E-11 -.9605505E-02 -.9678775E+01 0.0000 2 H2O 0.1000000E+01 0.5552368E+02 0.9999661E+06 0.0000 3 Cl- 0.1905618E-03 0.1907879E-03 0.6761910E+01 8.0289 4 SO4-- 0.2690801E-30 -.1956078E-02 -.1878458E+03 -7.1546 5 HCO3- 0.1007885E-24 0.8556377E-05 0.5219245E+00 -13.2476 6 HS- 0.1468205E-04 0.1970760E-02 0.6515679E+02 6.9157 7 H4SiO4 0.1036664E-08 0.1135978E-06 0.1091511E-01 -8.9844 8 Ca++ 0.3482307E-02 0.3718425E-02 0.1489809E+03 20.9560 9 Mg++ 0.1056237E-06 0.2067874E-06 0.5025859E-02 16.4373 10 Fe++ 0.1874508E-10 0.2199852E-04 0.1228171E+01 12.6865 11 Na+ 0.3808418E-03 0.3821925E-03 0.8783807E+01 8.3295 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1418894E+01 -.9526257E-02 -.1407417E+01 -.1950812E-02 2 H2O 0.5539175E+02 0.5506560E+02 0.3183179E+00 0.7840583E-02 3 Cl- 0.1892139E-03 0.1892139E-03 0.1031968E-24 0.0000000E+00 4 SO4-- 0.1210897E-02 -.1939940E-02 0.5106233E-02 -.1955396E-02 5 HCO3- 0.1307000E-04 0.8485784E-05 0.0000000E+00 0.4584216E-05 6 HS- -.7451491E-03 0.1954501E-02 -.4655046E-02 0.1955396E-02 7 H4SiO4 0.4128339E+00 0.1126606E-06 0.4128338E+00 0.0000000E+00 8 Ca++ 0.6059300E-02 0.3687747E-02 0.2371553E-02 0.0000000E+00 9 Mg++ 0.6431806E+00 0.2050813E-06 0.6431804E+00 0.0000000E+00 10 Fe++ 0.6095728E-01 0.2181702E-04 0.6093546E-01 0.0000000E+00 11 Na+ 0.3790392E-03 0.3790392E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1249E-15 Mass of aqueous solution: 0.992057E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 56.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3275E-04 -4.485 0.5899E-03 -3.229 3.591 0.5592E-01 CO2,gas 0.6086E-32 -32.216 0.2679E-30 -30.572 0.1631E-26 0.1818E-28 CH4,gas 0.4584E-05 -5.339 0.7353E-04 -4.134 0.4477 0.1386E-01 H2,gas 0.7803E-02 -2.108 0.1576E-01 -1.802 95.96 19.47 H2S,gas 0.1372E-11 -11.863 0.4674E-10 -10.330 0.2846E-06 0.3169E-08 S2,gas 0.8117E-48 -48.091 0.5205E-46 -46.284 0.3168E-42 0.2012E-44 CO,gas 0.2220E-34 -34.654 0.6219E-33 -33.206 0.3786E-29 0.5504E-31 SO3,gas 0.4467E-81 -81.350 0.3576E-79 -79.447 0.2177E-75 0.1107E-77 SO2,gas 0.6242E-51 -51.205 0.3998E-49 -49.398 0.2434E-45 0.1547E-47 HCl,gas 0.1032E-24 -24.986 0.3763E-23 -23.425 0.2291E-19 0.2558E-21 andradite 0.7905E-03 -3.102 0.4017 -0.396 0.6330 0.1044 brucite 0.2749E-01 -1.561 1.603 0.205 2.526 0.6771 lizardite 0.2052 -0.688 56.87 1.755 89.62 21.85 magnetite 0.1963E-01 -1.707 4.545 0.658 7.162 0.8741 troilite-low 0.4512E-03 -3.346 0.3966E-01 -1.402 0.6250E-01 0.8203E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4177E-02 0.4177E-01 0.7419 -1.509 CO2,gas 0.7763E-30 0.7763E-29 1.1709 -29.041 CH4,gas 0.5847E-03 0.5847E-02 1.2232 -2.146 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2832E-32 0.2832E-31 1.0000 -31.548 SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244 SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099 HCl,gas 0.1316E-22 0.1316E-21 1.0000 -21.881 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001556 % Solid products produced: Mass = 63.461256 g Volume = 23.512083 cm3 Porosity: 0.3708% V(tot) - V(min): 0.87517E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 56.4990000 g log = 1.7520 Original solution: 999.9993000 g Original solution / Rock added: 17.70 (Water/Rock Ratio), log = 1.2480 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.24235E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.16358E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 56.4990000 g New total amount of reactant added: 57.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4044E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 57.4990000 Water: Moles liquid = 0.5504E+02 kg liquid = 0.9916E+00 Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999 Stoichiometric ionic strength = .4844513E-02 Osmotic coef. = 0.9510 True ionic strength = .1106541E-01 Chg. balance for total moles = -.4044E-13 Max. difference allowed = 0.1901E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17746E-11 -11.7509 0.15721E-11 -11.8035 0.88587E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19150E-03 -3.7178 0.16888E-03 -3.7724 0.88188E+00 -0.0546 4 SO4-- 0.26915E-30 -30.5700 0.17322E-30 -30.7614 0.64356E+00 -0.1914 5 HCO3- 0.99556E-25 -25.0019 0.87829E-25 -25.0564 0.88221E+00 -0.0544 6 HS- 0.14684E-04 -4.8331 0.12950E-04 -4.8877 0.88190E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34814E-02 -2.4582 0.22334E-02 -2.6510 0.64154E+00 -0.1928 9 Mg++ 0.10560E-06 -6.9764 0.67644E-07 -7.1698 0.64060E+00 -0.1934 10 Fe++ 0.18740E-10 -10.7272 0.12009E-10 -10.9205 0.64081E+00 -0.1933 11 Na+ 0.38479E-03 -3.4148 0.33926E-03 -3.4695 0.88168E+00 -0.0547 12 HSiO3- 0.10796E-06 -6.9668 0.95203E-07 -7.0213 0.88188E+00 -0.0546 13 Ca(HSiO3)+ 0.24610E-08 -8.6089 0.21712E-08 -8.6633 0.88223E+00 -0.0544 14 Mg(HSiO3)+ 0.13255E-12 -12.8776 0.11694E-12 -12.9320 0.88223E+00 -0.0544 15 NaHSiO3,aq 0.21830E-08 -8.6610 0.21830E-08 -8.6610 0.10000E+01 0.0000 16 CH4,aq 0.84507E-05 -5.0731 0.84413E-05 -5.0736 0.99888E+00 -0.0005 26 CaCl+ 0.21767E-06 -6.6622 0.19203E-06 -6.7166 0.88223E+00 -0.0544 27 CaCl2,aq 0.14382E-10 -10.8422 0.14382E-10 -10.8422 0.10000E+01 0.0000 28 CaOH+ 0.23587E-03 -3.6273 0.20809E-03 -3.6817 0.88223E+00 -0.0544 30 HCl,aq 0.52073E-16 -16.2834 0.52073E-16 -16.2834 0.10000E+01 0.0000 35 FeCl+ 0.15861E-14 -14.7997 0.13993E-14 -14.8541 0.88223E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42123E-08 -8.3755 0.37162E-08 -8.4299 0.88223E+00 -0.0544 40 HFeO2- 0.21978E-04 -4.6580 0.19382E-04 -4.7126 0.88188E+00 -0.0546 41 FeO+ 0.60601E-18 -18.2175 0.53464E-18 -18.2719 0.88223E+00 -0.0544 43 FeO2- 0.26009E-10 -10.5849 0.22937E-10 -10.6395 0.88188E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77901E-02 -2.1085 0.77814E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.94682E-11 -11.0237 0.83532E-11 -11.0781 0.88223E+00 -0.0544 49 MgOH+ 0.10114E-06 -6.9951 0.89229E-07 -7.0495 0.88223E+00 -0.0544 50 NaCl,aq 0.95486E-08 -8.0201 0.95486E-08 -8.0201 0.10000E+01 0.0000 51 NaOH,aq 0.13532E-05 -5.8686 0.13532E-05 -5.8686 0.10000E+01 0.0000 53 OH- 0.73557E-02 -2.1334 0.64858E-02 -2.1880 0.88175E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4041E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1774648E-11 -.9606607E-02 -.9679884E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999660E+06 0.0000 3 Cl- 0.1915032E-03 0.1917305E-03 0.6795316E+01 8.0311 4 SO4-- 0.2691541E-30 -.1955987E-02 -.1878370E+03 -7.1544 5 HCO3- 0.9955620E-25 0.8450748E-05 0.5154812E+00 -13.2528 6 HS- 0.1468420E-04 0.1970671E-02 0.6515384E+02 6.9158 7 H4SiO4 0.1036664E-08 0.1136362E-06 0.1091881E-01 -8.9844 8 Ca++ 0.3481369E-02 0.3717456E-02 0.1489420E+03 20.9560 9 Mg++ 0.1055951E-06 0.2067448E-06 0.5024823E-02 16.4373 10 Fe++ 0.1874006E-10 0.2200184E-04 0.1228356E+01 12.6865 11 Na+ 0.3847920E-03 0.3861569E-03 0.8874920E+01 8.3341 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1444008E+01 -.9525952E-02 -.1432460E+01 -.2022373E-02 2 H2O 0.5538970E+02 0.5505752E+02 0.3240523E+00 0.8128140E-02 3 Cl- 0.1901208E-03 0.1901208E-03 0.1074940E-24 0.0000000E+00 4 SO4-- 0.1231878E-02 -.1939565E-02 0.5198506E-02 -.2027063E-02 5 HCO3- 0.1307000E-04 0.8379797E-05 0.0000000E+00 0.4690203E-05 6 HS- -.7583378E-03 0.1954126E-02 -.4739527E-02 0.2027063E-02 7 H4SiO4 0.4201408E+00 0.1126822E-06 0.4201407E+00 0.0000000E+00 8 Ca++ 0.6166290E-02 0.3686245E-02 0.2480045E-02 0.0000000E+00 9 Mg++ 0.6545645E+00 0.2050090E-06 0.6545643E+00 0.0000000E+00 10 Fe++ 0.6203619E-01 0.2181712E-04 0.6201437E-01 0.0000000E+00 11 Na+ 0.3829149E-03 0.3829149E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3747E-15 Mass of aqueous solution: 0.991912E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 57.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3396E-04 -4.469 0.6116E-03 -3.214 3.592 0.5796E-01 CO2,gas 0.6227E-32 -32.206 0.2740E-30 -30.562 0.1609E-26 0.1861E-28 CH4,gas 0.4690E-05 -5.329 0.7523E-04 -4.124 0.4418 0.1419E-01 H2,gas 0.8089E-02 -2.092 0.1634E-01 -1.787 95.97 20.18 H2S,gas 0.1422E-11 -11.847 0.4846E-10 -10.315 0.2846E-06 0.3285E-08 S2,gas 0.8414E-48 -48.075 0.5395E-46 -46.268 0.3169E-42 0.2086E-44 CO,gas 0.2273E-34 -34.643 0.6367E-33 -33.196 0.3739E-29 0.5635E-31 SO3,gas 0.4631E-81 -81.334 0.3707E-79 -79.431 0.2177E-75 0.1148E-77 SO2,gas 0.6471E-51 -51.189 0.4145E-49 -49.382 0.2434E-45 0.1604E-47 HCl,gas 0.1075E-24 -24.969 0.3919E-23 -23.407 0.2302E-19 0.2665E-21 andradite 0.8267E-03 -3.083 0.4201 -0.377 0.6504 0.1091 brucite 0.2807E-01 -1.552 1.638 0.214 2.535 0.6915 lizardite 0.2088 -0.680 57.87 1.762 89.60 22.23 magnetite 0.1997E-01 -1.700 4.622 0.665 7.157 0.8889 troilite-low 0.4590E-03 -3.338 0.4035E-01 -1.394 0.6247E-01 0.8345E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4178E-02 0.4178E-01 0.7418 -1.509 CO2,gas 0.7661E-30 0.7661E-29 1.1718 -29.047 CH4,gas 0.5770E-03 0.5770E-02 1.2241 -2.151 H2,gas 0.9952E+00 0.9952E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2797E-32 0.2797E-31 1.0000 -31.553 SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244 SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099 HCl,gas 0.1322E-22 0.1322E-21 1.0000 -21.879 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001612 % Solid products produced: Mass = 64.588961 g Volume = 23.929425 cm3 Porosity: 0.2924% V(tot) - V(min): 0.70175E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 57.4990000 g log = 1.7597 Original solution: 999.9993000 g Original solution / Rock added: 17.39 (Water/Rock Ratio), log = 1.2403 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.17570E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 57.4990000 g New total amount of reactant added: 58.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4042E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 58.4990000 Water: Moles liquid = 0.5503E+02 kg liquid = 0.9915E+00 Moles total = 0.5539E+02 kg total = 0.9978E+00 Activity = 0.9999 Stoichiometric ionic strength = .4845118E-02 Osmotic coef. = 0.9510 True ionic strength = .1106651E-01 Chg. balance for total moles = -.4042E-13 Max. difference allowed = 0.1910E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17744E-11 -11.7509 0.15719E-11 -11.8036 0.88587E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19244E-03 -3.7157 0.16971E-03 -3.7703 0.88187E+00 -0.0546 4 SO4-- 0.26923E-30 -30.5699 0.17326E-30 -30.7613 0.64355E+00 -0.1914 5 HCO3- 0.98355E-25 -25.0072 0.86769E-25 -25.0616 0.88220E+00 -0.0544 6 HS- 0.14686E-04 -4.8331 0.12952E-04 -4.8877 0.88190E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34804E-02 -2.4584 0.22328E-02 -2.6511 0.64153E+00 -0.1928 9 Mg++ 0.10557E-06 -6.9765 0.67625E-07 -7.1699 0.64059E+00 -0.1934 10 Fe++ 0.18735E-10 -10.7273 0.12005E-10 -10.9206 0.64080E+00 -0.1933 11 Na+ 0.38874E-03 -3.4103 0.34275E-03 -3.4650 0.88168E+00 -0.0547 12 HSiO3- 0.10797E-06 -6.9667 0.95217E-07 -7.0213 0.88187E+00 -0.0546 13 Ca(HSiO3)+ 0.24607E-08 -8.6089 0.21709E-08 -8.6634 0.88223E+00 -0.0544 14 Mg(HSiO3)+ 0.13253E-12 -12.8777 0.11692E-12 -12.9321 0.88223E+00 -0.0544 15 NaHSiO3,aq 0.22057E-08 -8.6565 0.22057E-08 -8.6565 0.10000E+01 0.0000 16 CH4,aq 0.83478E-05 -5.0784 0.83384E-05 -5.0789 0.99888E+00 -0.0005 26 CaCl+ 0.21868E-06 -6.6602 0.19292E-06 -6.7146 0.88223E+00 -0.0544 27 CaCl2,aq 0.14519E-10 -10.8381 0.14519E-10 -10.8381 0.10000E+01 0.0000 28 CaOH+ 0.23583E-03 -3.6274 0.20806E-03 -3.6818 0.88223E+00 -0.0544 30 HCl,aq 0.52321E-16 -16.2813 0.52321E-16 -16.2813 0.10000E+01 0.0000 35 FeCl+ 0.15934E-14 -14.7977 0.14057E-14 -14.8521 0.88223E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42117E-08 -8.3755 0.37157E-08 -8.4300 0.88223E+00 -0.0544 40 HFeO2- 0.21982E-04 -4.6579 0.19385E-04 -4.7125 0.88187E+00 -0.0546 41 FeO+ 0.60593E-18 -18.2176 0.53457E-18 -18.2720 0.88223E+00 -0.0544 43 FeO2- 0.26013E-10 -10.5848 0.22940E-10 -10.6394 0.88187E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77902E-02 -2.1085 0.77815E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.95120E-11 -11.0217 0.83918E-11 -11.0761 0.88223E+00 -0.0544 49 MgOH+ 0.10113E-06 -6.9951 0.89216E-07 -7.0496 0.88223E+00 -0.0544 50 NaCl,aq 0.96940E-08 -8.0135 0.96940E-08 -8.0135 0.10000E+01 0.0000 51 NaOH,aq 0.13673E-05 -5.8641 0.13673E-05 -5.8641 0.10000E+01 0.0000 53 OH- 0.73568E-02 -2.1333 0.64868E-02 -2.1880 0.88174E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4073E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1774399E-11 -.9607709E-02 -.9680993E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999659E+06 0.0000 3 Cl- 0.1924449E-03 0.1926733E-03 0.6828731E+01 8.0333 4 SO4-- 0.2692285E-30 -.1955898E-02 -.1878284E+03 -7.1541 5 HCO3- 0.9835525E-25 0.8347799E-05 0.5092015E+00 -13.2581 6 HS- 0.1468636E-04 0.1970584E-02 0.6515097E+02 6.9159 7 H4SiO4 0.1036664E-08 0.1136747E-06 0.1092250E-01 -8.9844 8 Ca++ 0.3480431E-02 0.3716486E-02 0.1489032E+03 20.9560 9 Mg++ 0.1055666E-06 0.2067022E-06 0.5023787E-02 16.4373 10 Fe++ 0.1873504E-10 0.2200517E-04 0.1228542E+01 12.6865 11 Na+ 0.3887434E-03 0.3901226E-03 0.8966060E+01 8.3386 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1469122E+01 -.9525648E-02 -.1457503E+01 -.2093935E-02 2 H2O 0.5538765E+02 0.5504945E+02 0.3297867E+00 0.8415695E-02 3 Cl- 0.1910277E-03 0.1910277E-03 0.1118276E-24 0.0000000E+00 4 SO4-- 0.1252859E-02 -.1939192E-02 0.5290779E-02 -.2098729E-02 5 HCO3- 0.1307000E-04 0.8276499E-05 0.0000000E+00 0.4793501E-05 6 HS- -.7715265E-03 0.1953753E-02 -.4824008E-02 0.2098729E-02 7 H4SiO4 0.4274478E+00 0.1127038E-06 0.4274476E+00 0.0000000E+00 8 Ca++ 0.6273280E-02 0.3684743E-02 0.2588537E-02 0.0000000E+00 9 Mg++ 0.6659484E+00 0.2049368E-06 0.6659482E+00 0.0000000E+00 10 Fe++ 0.6311509E-01 0.2181722E-04 0.6309328E-01 0.0000000E+00 11 Na+ 0.3867905E-03 0.3867905E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.991766E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 58.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3516E-04 -4.454 0.6333E-03 -3.198 3.592 0.6001E-01 CO2,gas 0.6364E-32 -32.196 0.2801E-30 -30.553 0.1589E-26 0.1904E-28 CH4,gas 0.4794E-05 -5.319 0.7689E-04 -4.114 0.4361 0.1451E-01 H2,gas 0.8376E-02 -2.077 0.1692E-01 -1.772 95.97 20.90 H2S,gas 0.1472E-11 -11.832 0.5017E-10 -10.300 0.2846E-06 0.3401E-08 S2,gas 0.8712E-48 -48.060 0.5586E-46 -46.253 0.3169E-42 0.2160E-44 CO,gas 0.2325E-34 -34.634 0.6512E-33 -33.186 0.3694E-29 0.5763E-31 SO3,gas 0.4794E-81 -81.319 0.3839E-79 -79.416 0.2177E-75 0.1188E-77 SO2,gas 0.6699E-51 -51.174 0.4292E-49 -49.367 0.2434E-45 0.1661E-47 HCl,gas 0.1118E-24 -24.951 0.4077E-23 -23.390 0.2313E-19 0.2772E-21 andradite 0.8628E-03 -3.064 0.4385 -0.358 0.6672 0.1139 brucite 0.2866E-01 -1.543 1.672 0.223 2.544 0.7060 lizardite 0.2124 -0.673 58.87 1.770 89.58 22.61 magnetite 0.2030E-01 -1.692 4.700 0.672 7.151 0.9038 troilite-low 0.4668E-03 -3.331 0.4103E-01 -1.387 0.6244E-01 0.8486E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4178E-02 0.4178E-01 0.7417 -1.509 CO2,gas 0.7562E-30 0.7562E-29 1.1727 -29.052 CH4,gas 0.5696E-03 0.5696E-02 1.2250 -2.156 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2762E-32 0.2762E-31 1.0000 -31.559 SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244 SO2,gas 0.7961E-49 0.7961E-48 1.0000 -48.099 HCl,gas 0.1329E-22 0.1329E-21 1.0000 -21.877 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001667 % Solid products produced: Mass = 65.716667 g Volume = 24.346767 cm3 Porosity: 0.2165% V(tot) - V(min): 0.52833E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 58.4990000 g log = 1.7671 Original solution: 999.9993000 g Original solution / Rock added: 17.09 (Water/Rock Ratio), log = 1.2329 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32053E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 58.4990000 g New total amount of reactant added: 59.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4040E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 59.4990000 Water: Moles liquid = 0.5503E+02 kg liquid = 0.9913E+00 Moles total = 0.5539E+02 kg total = 0.9978E+00 Activity = 0.9999 Stoichiometric ionic strength = .4845720E-02 Osmotic coef. = 0.9510 True ionic strength = .1106762E-01 Chg. balance for total moles = -.4040E-13 Max. difference allowed = 0.1919E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17742E-11 -11.7510 0.15717E-11 -11.8036 0.88586E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19339E-03 -3.7136 0.17054E-03 -3.7682 0.88187E+00 -0.0546 4 SO4-- 0.26930E-30 -30.5698 0.17331E-30 -30.7612 0.64353E+00 -0.1914 5 HCO3- 0.97184E-25 -25.0124 0.85736E-25 -25.0668 0.88220E+00 -0.0544 6 HS- 0.14689E-04 -4.8330 0.12954E-04 -4.8876 0.88190E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34795E-02 -2.4585 0.22322E-02 -2.6513 0.64152E+00 -0.1928 9 Mg++ 0.10554E-06 -6.9766 0.67605E-07 -7.1700 0.64058E+00 -0.1934 10 Fe++ 0.18730E-10 -10.7275 0.12002E-10 -10.9207 0.64079E+00 -0.1933 11 Na+ 0.39270E-03 -3.4059 0.34623E-03 -3.4606 0.88167E+00 -0.0547 12 HSiO3- 0.10799E-06 -6.9666 0.95231E-07 -7.0212 0.88187E+00 -0.0546 13 Ca(HSiO3)+ 0.24603E-08 -8.6090 0.21706E-08 -8.6634 0.88223E+00 -0.0544 14 Mg(HSiO3)+ 0.13251E-12 -12.8777 0.11690E-12 -12.9322 0.88223E+00 -0.0544 15 NaHSiO3,aq 0.22284E-08 -8.6520 0.22284E-08 -8.6520 0.10000E+01 0.0000 16 CH4,aq 0.82474E-05 -5.0837 0.82382E-05 -5.0842 0.99888E+00 -0.0005 26 CaCl+ 0.21968E-06 -6.6582 0.19381E-06 -6.7126 0.88223E+00 -0.0544 27 CaCl2,aq 0.14658E-10 -10.8339 0.14658E-10 -10.8339 0.10000E+01 0.0000 28 CaOH+ 0.23580E-03 -3.6275 0.20803E-03 -3.6819 0.88223E+00 -0.0544 30 HCl,aq 0.52569E-16 -16.2793 0.52569E-16 -16.2793 0.10000E+01 0.0000 35 FeCl+ 0.16007E-14 -14.7957 0.14122E-14 -14.8501 0.88223E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42111E-08 -8.3756 0.37152E-08 -8.4300 0.88223E+00 -0.0544 40 HFeO2- 0.21985E-04 -4.6579 0.19388E-04 -4.7125 0.88187E+00 -0.0546 41 FeO+ 0.60584E-18 -18.2176 0.53449E-18 -18.2721 0.88223E+00 -0.0544 43 FeO2- 0.26017E-10 -10.5847 0.22943E-10 -10.6393 0.88187E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77903E-02 -2.1084 0.77815E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.95558E-11 -11.0197 0.84304E-11 -11.0742 0.88223E+00 -0.0544 49 MgOH+ 0.10111E-06 -6.9952 0.89203E-07 -7.0496 0.88223E+00 -0.0544 50 NaCl,aq 0.98404E-08 -8.0070 0.98404E-08 -8.0070 0.10000E+01 0.0000 51 NaOH,aq 0.13814E-05 -5.8597 0.13814E-05 -5.8597 0.10000E+01 0.0000 53 OH- 0.73579E-02 -2.1332 0.64877E-02 -2.1879 0.88174E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4021E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1774151E-11 -.9608811E-02 -.9682103E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999658E+06 0.0000 3 Cl- 0.1933869E-03 0.1936165E-03 0.6862157E+01 8.0355 4 SO4-- 0.2693031E-30 -.1955811E-02 -.1878201E+03 -7.1539 5 HCO3- 0.9718444E-25 0.8247426E-05 0.5030789E+00 -13.2632 6 HS- 0.1468851E-04 0.1970500E-02 0.6514817E+02 6.9160 7 H4SiO4 0.1036664E-08 0.1137132E-06 0.1092620E-01 -8.9844 8 Ca++ 0.3479493E-02 0.3715517E-02 0.1488643E+03 20.9560 9 Mg++ 0.1055381E-06 0.2066596E-06 0.5022751E-02 16.4373 10 Fe++ 0.1873002E-10 0.2200850E-04 0.1228728E+01 12.6865 11 Na+ 0.3926959E-03 0.3940894E-03 0.9057227E+01 8.3430 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1494236E+01 -.9525344E-02 -.1482545E+01 -.2165497E-02 2 H2O 0.5538560E+02 0.5504138E+02 0.3355211E+00 0.8703250E-02 3 Cl- 0.1919346E-03 0.1919346E-03 0.1161973E-24 0.0000000E+00 4 SO4-- 0.1273839E-02 -.1938822E-02 0.5383053E-02 -.2170391E-02 5 HCO3- 0.1307000E-04 0.8175785E-05 0.0000000E+00 0.4894215E-05 6 HS- -.7847152E-03 0.1953383E-02 -.4908490E-02 0.2170391E-02 7 H4SiO4 0.4347547E+00 0.1127254E-06 0.4347546E+00 0.0000000E+00 8 Ca++ 0.6380270E-02 0.3683242E-02 0.2697028E-02 0.0000000E+00 9 Mg++ 0.6773324E+00 0.2048645E-06 0.6773322E+00 0.0000000E+00 10 Fe++ 0.6419400E-01 0.2181732E-04 0.6417219E-01 0.0000000E+00 11 Na+ 0.3906661E-03 0.3906661E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.991621E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 59.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3637E-04 -4.439 0.6550E-03 -3.184 3.593 0.6206E-01 CO2,gas 0.6497E-32 -32.187 0.2859E-30 -30.544 0.1568E-26 0.1945E-28 CH4,gas 0.4894E-05 -5.310 0.7850E-04 -4.105 0.4306 0.1482E-01 H2,gas 0.8662E-02 -2.062 0.1750E-01 -1.757 95.98 21.61 H2S,gas 0.1522E-11 -11.817 0.5188E-10 -10.285 0.2846E-06 0.3517E-08 S2,gas 0.9009E-48 -48.045 0.5777E-46 -46.238 0.3169E-42 0.2233E-44 CO,gas 0.2375E-34 -34.624 0.6653E-33 -33.177 0.3649E-29 0.5888E-31 SO3,gas 0.4958E-81 -81.305 0.3970E-79 -79.401 0.2177E-75 0.1229E-77 SO2,gas 0.6928E-51 -51.159 0.4438E-49 -49.353 0.2434E-45 0.1717E-47 HCl,gas 0.1162E-24 -24.935 0.4237E-23 -23.373 0.2324E-19 0.2880E-21 andradite 0.8990E-03 -3.046 0.4569 -0.340 0.6835 0.1187 brucite 0.2925E-01 -1.534 1.706 0.232 2.552 0.7204 lizardite 0.2160 -0.665 59.86 1.777 89.56 23.00 magnetite 0.2063E-01 -1.685 4.777 0.679 7.146 0.9186 troilite-low 0.4746E-03 -3.324 0.4172E-01 -1.380 0.6241E-01 0.8628E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4179E-02 0.4179E-01 0.7417 -1.509 CO2,gas 0.7465E-30 0.7465E-29 1.1735 -29.057 CH4,gas 0.5623E-03 0.5623E-02 1.2259 -2.162 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2729E-32 0.2729E-31 1.0000 -31.564 SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244 SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099 HCl,gas 0.1335E-22 0.1335E-21 1.0000 -21.874 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001722 % Solid products produced: Mass = 66.844372 g Volume = 24.764109 cm3 Porosity: 0.1431% V(tot) - V(min): 0.35491E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 59.4990000 g log = 1.7745 Original solution: 999.9993000 g Original solution / Rock added: 16.81 (Water/Rock Ratio), log = 1.2255 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13935E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42073E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 59.4990000 g New total amount of reactant added: 60.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4059E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 60.4990000 Water: Moles liquid = 0.5502E+02 kg liquid = 0.9912E+00 Moles total = 0.5538E+02 kg total = 0.9978E+00 Activity = 0.9999 Stoichiometric ionic strength = .4846321E-02 Osmotic coef. = 0.9510 True ionic strength = .1106873E-01 Chg. balance for total moles = -.4059E-13 Max. difference allowed = 0.1928E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17739E-11 -11.7511 0.15714E-11 -11.8037 0.88586E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19433E-03 -3.7115 0.17137E-03 -3.7661 0.88186E+00 -0.0546 4 SO4-- 0.26938E-30 -30.5696 0.17335E-30 -30.7611 0.64352E+00 -0.1914 5 HCO3- 0.96043E-25 -25.0175 0.84728E-25 -25.0720 0.88220E+00 -0.0544 6 HS- 0.14691E-04 -4.8330 0.12956E-04 -4.8875 0.88189E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34786E-02 -2.4586 0.22315E-02 -2.6514 0.64151E+00 -0.1928 9 Mg++ 0.10551E-06 -6.9767 0.67586E-07 -7.1701 0.64057E+00 -0.1934 10 Fe++ 0.18725E-10 -10.7276 0.11999E-10 -10.9209 0.64078E+00 -0.1933 11 Na+ 0.39665E-03 -3.4016 0.34971E-03 -3.4563 0.88167E+00 -0.0547 12 HSiO3- 0.10800E-06 -6.9666 0.95245E-07 -7.0212 0.88186E+00 -0.0546 13 Ca(HSiO3)+ 0.24600E-08 -8.6091 0.21703E-08 -8.6635 0.88222E+00 -0.0544 14 Mg(HSiO3)+ 0.13249E-12 -12.8778 0.11689E-12 -12.9322 0.88222E+00 -0.0544 15 NaHSiO3,aq 0.22512E-08 -8.6476 0.22512E-08 -8.6476 0.10000E+01 0.0000 16 CH4,aq 0.81495E-05 -5.0889 0.81404E-05 -5.0894 0.99888E+00 -0.0005 26 CaCl+ 0.22069E-06 -6.6562 0.19470E-06 -6.7106 0.88222E+00 -0.0544 27 CaCl2,aq 0.14796E-10 -10.8298 0.14796E-10 -10.8298 0.10000E+01 0.0000 28 CaOH+ 0.23577E-03 -3.6275 0.20800E-03 -3.6819 0.88222E+00 -0.0544 30 HCl,aq 0.52818E-16 -16.2772 0.52818E-16 -16.2772 0.10000E+01 0.0000 35 FeCl+ 0.16081E-14 -14.7937 0.14187E-14 -14.8481 0.88222E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42106E-08 -8.3757 0.37146E-08 -8.4301 0.88222E+00 -0.0544 40 HFeO2- 0.21988E-04 -4.6578 0.19391E-04 -4.7124 0.88186E+00 -0.0546 41 FeO+ 0.60576E-18 -18.2177 0.53441E-18 -18.2721 0.88222E+00 -0.0544 43 FeO2- 0.26020E-10 -10.5847 0.22947E-10 -10.6393 0.88186E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77903E-02 -2.1084 0.77816E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.95996E-11 -11.0177 0.84690E-11 -11.0722 0.88222E+00 -0.0544 49 MgOH+ 0.10110E-06 -6.9953 0.89191E-07 -7.0497 0.88222E+00 -0.0544 50 NaCl,aq 0.99878E-08 -8.0005 0.99878E-08 -8.0005 0.10000E+01 0.0000 51 NaOH,aq 0.13955E-05 -5.8553 0.13955E-05 -5.8553 0.10000E+01 0.0000 53 OH- 0.73590E-02 -2.1332 0.64886E-02 -2.1878 0.88173E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4062E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1773902E-11 -.9609914E-02 -.9683213E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999657E+06 0.0000 3 Cl- 0.1943291E-03 0.1945599E-03 0.6895592E+01 8.0376 4 SO4-- 0.2693780E-30 -.1955726E-02 -.1878120E+03 -7.1537 5 HCO3- 0.9604263E-25 0.8149532E-05 0.4971074E+00 -13.2683 6 HS- 0.1469067E-04 0.1970417E-02 0.6514543E+02 6.9162 7 H4SiO4 0.1036664E-08 0.1137517E-06 0.1092990E-01 -8.9844 8 Ca++ 0.3478555E-02 0.3714547E-02 0.1488254E+03 20.9560 9 Mg++ 0.1055096E-06 0.2066170E-06 0.5021716E-02 16.4373 10 Fe++ 0.1872500E-10 0.2201183E-04 0.1228913E+01 12.6865 11 Na+ 0.3966496E-03 0.3980573E-03 0.9148420E+01 8.3474 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1519350E+01 -.9525039E-02 -.1507588E+01 -.2237060E-02 2 H2O 0.5538355E+02 0.5503331E+02 0.3412555E+00 0.8990804E-02 3 Cl- 0.1928415E-03 0.1928415E-03 0.1206033E-24 0.0000000E+00 4 SO4-- 0.1294820E-02 -.1938454E-02 0.5475326E-02 -.2242052E-02 5 HCO3- 0.1307000E-04 0.8077556E-05 0.0000000E+00 0.4992444E-05 6 HS- -.7979039E-03 0.1953015E-02 -.4992971E-02 0.2242052E-02 7 H4SiO4 0.4420616E+00 0.1127471E-06 0.4420615E+00 0.0000000E+00 8 Ca++ 0.6487260E-02 0.3681740E-02 0.2805520E-02 0.0000000E+00 9 Mg++ 0.6887163E+00 0.2047922E-06 0.6887161E+00 0.0000000E+00 10 Fe++ 0.6527291E-01 0.2181742E-04 0.6525109E-01 0.0000000E+00 11 Na+ 0.3945417E-03 0.3945417E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.991475E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 60.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3757E-04 -4.425 0.6767E-03 -3.170 3.593 0.6410E-01 CO2,gas 0.6627E-32 -32.179 0.2917E-30 -30.535 0.1549E-26 0.1985E-28 CH4,gas 0.4992E-05 -5.302 0.8008E-04 -4.096 0.4252 0.1513E-01 H2,gas 0.8948E-02 -2.048 0.1808E-01 -1.743 95.98 22.33 H2S,gas 0.1573E-11 -11.803 0.5360E-10 -10.271 0.2846E-06 0.3634E-08 S2,gas 0.9307E-48 -48.031 0.5968E-46 -46.224 0.3169E-42 0.2307E-44 CO,gas 0.2425E-34 -34.615 0.6791E-33 -33.168 0.3606E-29 0.6010E-31 SO3,gas 0.5122E-81 -81.291 0.4101E-79 -79.387 0.2177E-75 0.1270E-77 SO2,gas 0.7157E-51 -51.145 0.4585E-49 -49.339 0.2434E-45 0.1774E-47 HCl,gas 0.1206E-24 -24.919 0.4397E-23 -23.357 0.2335E-19 0.2990E-21 andradite 0.9352E-03 -3.029 0.4752 -0.323 0.6992 0.1235 brucite 0.2983E-01 -1.525 1.740 0.241 2.560 0.7348 lizardite 0.2196 -0.658 60.86 1.784 89.54 23.38 magnetite 0.2097E-01 -1.678 4.854 0.686 7.141 0.9334 troilite-low 0.4824E-03 -3.317 0.4240E-01 -1.373 0.6238E-01 0.8770E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4179E-02 0.4179E-01 0.7416 -1.509 CO2,gas 0.7371E-30 0.7371E-29 1.1744 -29.063 CH4,gas 0.5553E-03 0.5553E-02 1.2267 -2.167 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2697E-32 0.2697E-31 1.0000 -31.569 SO3,gas 0.5697E-79 0.5697E-78 1.0000 -78.244 SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099 HCl,gas 0.1341E-22 0.1341E-21 1.0000 -21.872 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001778 % Solid products produced: Mass = 67.972077 g Volume = 25.181451 cm3 Porosity: 0.0720% V(tot) - V(min): 0.18149E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 60.4990000 g log = 1.7817 Original solution: 999.9993000 g Original solution / Rock added: 16.53 (Water/Rock Ratio), log = 1.2183 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.18782E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48663E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 60.4990000 g New total amount of reactant added: 61.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4079E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 61.4990000 Water: Moles liquid = 0.5501E+02 kg liquid = 0.9910E+00 Moles total = 0.5538E+02 kg total = 0.9977E+00 Activity = 0.9999 Stoichiometric ionic strength = .4846921E-02 Osmotic coef. = 0.9510 True ionic strength = .1106984E-01 Chg. balance for total moles = -.4079E-13 Max. difference allowed = 0.1937E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17737E-11 -11.7511 0.15712E-11 -11.8038 0.88585E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19527E-03 -3.7094 0.17220E-03 -3.7640 0.88186E+00 -0.0546 4 SO4-- 0.26945E-30 -30.5695 0.17340E-30 -30.7610 0.64351E+00 -0.1914 5 HCO3- 0.94929E-25 -25.0226 0.83745E-25 -25.0770 0.88219E+00 -0.0544 6 HS- 0.14693E-04 -4.8329 0.12957E-04 -4.8875 0.88189E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34776E-02 -2.4587 0.22309E-02 -2.6515 0.64149E+00 -0.1928 9 Mg++ 0.10548E-06 -6.9768 0.67566E-07 -7.1703 0.64055E+00 -0.1934 10 Fe++ 0.18720E-10 -10.7277 0.11995E-10 -10.9210 0.64076E+00 -0.1933 11 Na+ 0.40060E-03 -3.3973 0.35320E-03 -3.4520 0.88166E+00 -0.0547 12 HSiO3- 0.10802E-06 -6.9665 0.95258E-07 -7.0211 0.88186E+00 -0.0546 13 Ca(HSiO3)+ 0.24597E-08 -8.6091 0.21700E-08 -8.6635 0.88222E+00 -0.0544 14 Mg(HSiO3)+ 0.13247E-12 -12.8779 0.11687E-12 -12.9323 0.88222E+00 -0.0544 15 NaHSiO3,aq 0.22739E-08 -8.6432 0.22739E-08 -8.6432 0.10000E+01 0.0000 16 CH4,aq 0.80540E-05 -5.0940 0.80450E-05 -5.0945 0.99888E+00 -0.0005 26 CaCl+ 0.22170E-06 -6.6542 0.19558E-06 -6.7087 0.88222E+00 -0.0544 27 CaCl2,aq 0.14936E-10 -10.8258 0.14936E-10 -10.8258 0.10000E+01 0.0000 28 CaOH+ 0.23574E-03 -3.6276 0.20797E-03 -3.6820 0.88222E+00 -0.0544 30 HCl,aq 0.53066E-16 -16.2752 0.53066E-16 -16.2752 0.10000E+01 0.0000 35 FeCl+ 0.16154E-14 -14.7917 0.14251E-14 -14.8461 0.88222E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42100E-08 -8.3757 0.37141E-08 -8.4301 0.88222E+00 -0.0544 40 HFeO2- 0.21992E-04 -4.6577 0.19394E-04 -4.7123 0.88186E+00 -0.0546 41 FeO+ 0.60567E-18 -18.2178 0.53433E-18 -18.2722 0.88222E+00 -0.0544 43 FeO2- 0.26024E-10 -10.5846 0.22950E-10 -10.6392 0.88186E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77904E-02 -2.1084 0.77816E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.96434E-11 -11.0158 0.85076E-11 -11.0702 0.88222E+00 -0.0544 49 MgOH+ 0.10108E-06 -6.9953 0.89178E-07 -7.0497 0.88222E+00 -0.0544 50 NaCl,aq 0.10136E-07 -7.9941 0.10136E-07 -7.9941 0.10000E+01 0.0000 51 NaOH,aq 0.14096E-05 -5.8509 0.14096E-05 -5.8509 0.10000E+01 0.0000 53 OH- 0.73600E-02 -2.1331 0.64896E-02 -2.1878 0.88173E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4119E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1773654E-11 -.9611016E-02 -.9684323E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999657E+06 0.0000 3 Cl- 0.1952717E-03 0.1955035E-03 0.6929037E+01 8.0398 4 SO4-- 0.2694531E-30 -.1955644E-02 -.1878040E+03 -7.1534 5 HCO3- 0.9492870E-25 0.8054021E-05 0.4912814E+00 -13.2733 6 HS- 0.1469283E-04 0.1970337E-02 0.6514277E+02 6.9163 7 H4SiO4 0.1036664E-08 0.1137903E-06 0.1093360E-01 -8.9844 8 Ca++ 0.3477617E-02 0.3713577E-02 0.1487866E+03 20.9560 9 Mg++ 0.1054811E-06 0.2065744E-06 0.5020679E-02 16.4373 10 Fe++ 0.1871998E-10 0.2201516E-04 0.1229099E+01 12.6865 11 Na+ 0.4006044E-03 0.4020264E-03 0.9239640E+01 8.3518 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1544464E+01 -.9524735E-02 -.1532630E+01 -.2308623E-02 2 H2O 0.5538150E+02 0.5502523E+02 0.3469899E+00 0.9278356E-02 3 Cl- 0.1937484E-03 0.1937484E-03 0.1250456E-24 0.0000000E+00 4 SO4-- 0.1315801E-02 -.1938087E-02 0.5567599E-02 -.2313711E-02 5 HCO3- 0.1307000E-04 0.7981718E-05 0.0000000E+00 0.5088282E-05 6 HS- -.8110926E-03 0.1952649E-02 -.5077452E-02 0.2313711E-02 7 H4SiO4 0.4493685E+00 0.1127687E-06 0.4493684E+00 0.0000000E+00 8 Ca++ 0.6594250E-02 0.3680238E-02 0.2914012E-02 0.0000000E+00 9 Mg++ 0.7001002E+00 0.2047199E-06 0.7001000E+00 0.0000000E+00 10 Fe++ 0.6635182E-01 0.2181752E-04 0.6633000E-01 0.0000000E+00 11 Na+ 0.3984173E-03 0.3984173E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.991330E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 61.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3878E-04 -4.411 0.6984E-03 -3.156 3.594 0.6615E-01 CO2,gas 0.6754E-32 -32.170 0.2973E-30 -30.527 0.1530E-26 0.2025E-28 CH4,gas 0.5088E-05 -5.293 0.8162E-04 -4.088 0.4200 0.1543E-01 H2,gas 0.9234E-02 -2.035 0.1865E-01 -1.729 95.99 23.04 H2S,gas 0.1623E-11 -11.790 0.5531E-10 -10.257 0.2846E-06 0.3750E-08 S2,gas 0.9604E-48 -48.018 0.6158E-46 -46.211 0.3169E-42 0.2381E-44 CO,gas 0.2473E-34 -34.607 0.6926E-33 -33.160 0.3564E-29 0.6130E-31 SO3,gas 0.5285E-81 -81.277 0.4232E-79 -79.373 0.2177E-75 0.1310E-77 SO2,gas 0.7386E-51 -51.132 0.4731E-49 -49.325 0.2435E-45 0.1831E-47 HCl,gas 0.1250E-24 -24.903 0.4559E-23 -23.341 0.2346E-19 0.3100E-21 andradite 0.9713E-03 -3.013 0.4936 -0.307 0.7143 0.1282 brucite 0.3042E-01 -1.517 1.774 0.249 2.568 0.7493 lizardite 0.2232 -0.651 61.86 1.791 89.52 23.76 magnetite 0.2130E-01 -1.672 4.931 0.693 7.136 0.9482 troilite-low 0.4901E-03 -3.310 0.4309E-01 -1.366 0.6235E-01 0.8911E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4179E-02 0.4179E-01 0.7415 -1.509 CO2,gas 0.7280E-30 0.7280E-29 1.1752 -29.068 CH4,gas 0.5484E-03 0.5484E-02 1.2276 -2.172 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2665E-32 0.2665E-31 1.0000 -31.574 SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244 SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099 HCl,gas 0.1348E-22 0.1348E-21 1.0000 -21.870 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001833 % Solid products produced: Mass = 69.099782 g Volume = 25.598794 cm3 Porosity: 0.0032% V(tot) - V(min): 0.80646E-03 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 61.4990000 g log = 1.7889 Original solution: 999.9993000 g Original solution / Rock added: 16.26 (Water/Rock Ratio), log = 1.2111 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.10300E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27929E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 61.4990000 g New total amount of reactant added: 62.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4098E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 62.4990000 Water: Moles liquid = 0.5500E+02 kg liquid = 0.9909E+00 Moles total = 0.5538E+02 kg total = 0.9977E+00 Activity = 0.9999 Stoichiometric ionic strength = .4847519E-02 Osmotic coef. = 0.9510 True ionic strength = .1107094E-01 Chg. balance for total moles = -.4098E-13 Max. difference allowed = 0.1947E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17734E-11 -11.7512 0.15710E-11 -11.8038 0.88585E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19621E-03 -3.7073 0.17303E-03 -3.7619 0.88186E+00 -0.0546 4 SO4-- 0.26953E-30 -30.5694 0.17344E-30 -30.7608 0.64350E+00 -0.1915 5 HCO3- 0.93842E-25 -25.0276 0.82786E-25 -25.0820 0.88219E+00 -0.0544 6 HS- 0.14695E-04 -4.8328 0.12959E-04 -4.8874 0.88188E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34767E-02 -2.4588 0.22302E-02 -2.6517 0.64148E+00 -0.1928 9 Mg++ 0.10545E-06 -6.9769 0.67547E-07 -7.1704 0.64054E+00 -0.1935 10 Fe++ 0.18715E-10 -10.7278 0.11992E-10 -10.9211 0.64075E+00 -0.1933 11 Na+ 0.40456E-03 -3.3930 0.35668E-03 -3.4477 0.88166E+00 -0.0547 12 HSiO3- 0.10804E-06 -6.9664 0.95272E-07 -7.0210 0.88186E+00 -0.0546 13 Ca(HSiO3)+ 0.24593E-08 -8.6092 0.21696E-08 -8.6636 0.88221E+00 -0.0544 14 Mg(HSiO3)+ 0.13246E-12 -12.8779 0.11685E-12 -12.9324 0.88221E+00 -0.0544 15 NaHSiO3,aq 0.22967E-08 -8.6389 0.22967E-08 -8.6389 0.10000E+01 0.0000 16 CH4,aq 0.79608E-05 -5.0990 0.79519E-05 -5.0995 0.99888E+00 -0.0005 26 CaCl+ 0.22270E-06 -6.6523 0.19647E-06 -6.7067 0.88221E+00 -0.0544 27 CaCl2,aq 0.15076E-10 -10.8217 0.15076E-10 -10.8217 0.10000E+01 0.0000 28 CaOH+ 0.23570E-03 -3.6276 0.20794E-03 -3.6821 0.88221E+00 -0.0544 30 HCl,aq 0.53314E-16 -16.2732 0.53314E-16 -16.2732 0.10000E+01 0.0000 35 FeCl+ 0.16228E-14 -14.7897 0.14316E-14 -14.8442 0.88221E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42094E-08 -8.3758 0.37136E-08 -8.4302 0.88221E+00 -0.0544 40 HFeO2- 0.21995E-04 -4.6577 0.19396E-04 -4.7123 0.88186E+00 -0.0546 41 FeO+ 0.60558E-18 -18.2178 0.53425E-18 -18.2723 0.88221E+00 -0.0544 43 FeO2- 0.26028E-10 -10.5846 0.22953E-10 -10.6392 0.88186E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77904E-02 -2.1084 0.77817E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.96872E-11 -11.0138 0.85461E-11 -11.0682 0.88221E+00 -0.0544 49 MgOH+ 0.10107E-06 -6.9954 0.89165E-07 -7.0498 0.88221E+00 -0.0544 50 NaCl,aq 0.10286E-07 -7.9878 0.10286E-07 -7.9878 0.10000E+01 0.0000 51 NaOH,aq 0.14237E-05 -5.8466 0.14237E-05 -5.8466 0.10000E+01 0.0000 53 OH- 0.73611E-02 -2.1331 0.64905E-02 -2.1877 0.88172E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4141E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1773405E-11 -.9612119E-02 -.9685433E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999656E+06 0.0000 3 Cl- 0.1962145E-03 0.1964475E-03 0.6962492E+01 8.0420 4 SO4-- 0.2695284E-30 -.1955563E-02 -.1877963E+03 -7.1532 5 HCO3- 0.9384163E-25 0.7960807E-05 0.4855954E+00 -13.2782 6 HS- 0.1469499E-04 0.1970259E-02 0.6514017E+02 6.9164 7 H4SiO4 0.1036664E-08 0.1138288E-06 0.1093731E-01 -8.9844 8 Ca++ 0.3476678E-02 0.3712606E-02 0.1487477E+03 20.9560 9 Mg++ 0.1054525E-06 0.2065318E-06 0.5019643E-02 16.4373 10 Fe++ 0.1871496E-10 0.2201849E-04 0.1229285E+01 12.6865 11 Na+ 0.4045604E-03 0.4059967E-03 0.9330887E+01 8.3561 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1569578E+01 -.9524430E-02 -.1557673E+01 -.2380186E-02 2 H2O 0.5537945E+02 0.5501716E+02 0.3527243E+00 0.9565908E-02 3 Cl- 0.1946553E-03 0.1946553E-03 0.1295240E-24 0.0000000E+00 4 SO4-- 0.1336782E-02 -.1937723E-02 0.5659873E-02 -.2385368E-02 5 HCO3- 0.1307000E-04 0.7888182E-05 0.0000000E+00 0.5181818E-05 6 HS- -.8242814E-03 0.1952284E-02 -.5161934E-02 0.2385368E-02 7 H4SiO4 0.4566754E+00 0.1127904E-06 0.4566753E+00 0.0000000E+00 8 Ca++ 0.6701240E-02 0.3678737E-02 0.3022503E-02 0.0000000E+00 9 Mg++ 0.7114842E+00 0.2046477E-06 0.7114839E+00 0.0000000E+00 10 Fe++ 0.6743073E-01 0.2181762E-04 0.6740891E-01 0.0000000E+00 11 Na+ 0.4022929E-03 0.4022929E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.991185E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 62.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.3998E-04 -4.398 0.7201E-03 -3.143 3.594 0.6820E-01 CO2,gas 0.6878E-32 -32.163 0.3027E-30 -30.519 0.1511E-26 0.2063E-28 CH4,gas 0.5182E-05 -5.286 0.8312E-04 -4.080 0.4149 0.1572E-01 H2,gas 0.9521E-02 -2.021 0.1923E-01 -1.716 95.99 23.76 H2S,gas 0.1673E-11 -11.776 0.5703E-10 -10.244 0.2846E-06 0.3866E-08 S2,gas 0.9902E-48 -48.004 0.6349E-46 -46.197 0.3169E-42 0.2455E-44 CO,gas 0.2520E-34 -34.599 0.7058E-33 -33.151 0.3523E-29 0.6246E-31 SO3,gas 0.5449E-81 -81.264 0.4363E-79 -79.360 0.2178E-75 0.1351E-77 SO2,gas 0.7614E-51 -51.118 0.4878E-49 -49.312 0.2435E-45 0.1888E-47 HCl,gas 0.1295E-24 -24.888 0.4722E-23 -23.326 0.2357E-19 0.3211E-21 andradite 0.1008E-02 -2.997 0.5120 -0.291 0.7290 0.1330 brucite 0.3100E-01 -1.509 1.809 0.257 2.575 0.7637 lizardite 0.2268 -0.644 62.86 1.798 89.50 24.15 magnetite 0.2163E-01 -1.665 5.008 0.700 7.131 0.9630 troilite-low 0.4979E-03 -3.303 0.4377E-01 -1.359 0.6233E-01 0.9053E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4180E-02 0.4180E-01 0.7415 -1.509 CO2,gas 0.7190E-30 0.7190E-29 1.1760 -29.073 CH4,gas 0.5417E-03 0.5417E-02 1.2284 -2.177 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2634E-32 0.2634E-31 1.0000 -31.579 SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244 SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099 HCl,gas 0.1354E-22 0.1354E-21 1.0000 -21.868 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001888 % Solid products produced: Mass = 70.227488 g Volume = 26.016136 cm3 Porosity: -0.0636% V(tot) - V(min): -.16536E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 62.4990000 g log = 1.7959 Original solution: 999.9993000 g Original solution / Rock added: 16.00 (Water/Rock Ratio), log = 1.2041 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 62.4990000 g New total amount of reactant added: 63.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4073E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 63.4990000 Water: Moles liquid = 0.5499E+02 kg liquid = 0.9907E+00 Moles total = 0.5538E+02 kg total = 0.9976E+00 Activity = 0.9999 Stoichiometric ionic strength = .4848116E-02 Osmotic coef. = 0.9510 True ionic strength = .1107205E-01 Chg. balance for total moles = -.4073E-13 Max. difference allowed = 0.1956E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17732E-11 -11.7513 0.15707E-11 -11.8039 0.88585E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19716E-03 -3.7052 0.17386E-03 -3.7598 0.88185E+00 -0.0546 4 SO4-- 0.26960E-30 -30.5693 0.17349E-30 -30.7607 0.64349E+00 -0.1915 5 HCO3- 0.92780E-25 -25.0325 0.81849E-25 -25.0870 0.88218E+00 -0.0544 6 HS- 0.14697E-04 -4.8328 0.12961E-04 -4.8874 0.88188E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34757E-02 -2.4590 0.22296E-02 -2.6518 0.64147E+00 -0.1928 9 Mg++ 0.10542E-06 -6.9771 0.67527E-07 -7.1705 0.64053E+00 -0.1935 10 Fe++ 0.18710E-10 -10.7279 0.11988E-10 -10.9212 0.64074E+00 -0.1933 11 Na+ 0.40852E-03 -3.3888 0.36017E-03 -3.4435 0.88166E+00 -0.0547 12 HSiO3- 0.10805E-06 -6.9664 0.95286E-07 -7.0210 0.88185E+00 -0.0546 13 Ca(HSiO3)+ 0.24590E-08 -8.6092 0.21693E-08 -8.6637 0.88221E+00 -0.0544 14 Mg(HSiO3)+ 0.13244E-12 -12.8780 0.11684E-12 -12.9324 0.88221E+00 -0.0544 15 NaHSiO3,aq 0.23195E-08 -8.6346 0.23195E-08 -8.6346 0.10000E+01 0.0000 16 CH4,aq 0.78698E-05 -5.1040 0.78610E-05 -5.1045 0.99888E+00 -0.0005 26 CaCl+ 0.22371E-06 -6.6503 0.19736E-06 -6.7047 0.88221E+00 -0.0544 27 CaCl2,aq 0.15217E-10 -10.8177 0.15217E-10 -10.8177 0.10000E+01 0.0000 28 CaOH+ 0.23567E-03 -3.6277 0.20791E-03 -3.6821 0.88221E+00 -0.0544 30 HCl,aq 0.53562E-16 -16.2711 0.53562E-16 -16.2711 0.10000E+01 0.0000 35 FeCl+ 0.16301E-14 -14.7878 0.14381E-14 -14.8422 0.88221E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42088E-08 -8.3758 0.37131E-08 -8.4303 0.88221E+00 -0.0544 40 HFeO2- 0.21998E-04 -4.6576 0.19399E-04 -4.7122 0.88185E+00 -0.0546 41 FeO+ 0.60550E-18 -18.2179 0.53418E-18 -18.2723 0.88221E+00 -0.0544 43 FeO2- 0.26032E-10 -10.5845 0.22956E-10 -10.6391 0.88185E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77905E-02 -2.1084 0.77817E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.97309E-11 -11.0118 0.85847E-11 -11.0663 0.88221E+00 -0.0544 49 MgOH+ 0.10106E-06 -6.9954 0.89152E-07 -7.0499 0.88221E+00 -0.0544 50 NaCl,aq 0.10436E-07 -7.9815 0.10436E-07 -7.9815 0.10000E+01 0.0000 51 NaOH,aq 0.14378E-05 -5.8423 0.14378E-05 -5.8423 0.10000E+01 0.0000 53 OH- 0.73622E-02 -2.1330 0.64914E-02 -2.1877 0.88172E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4163E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1773157E-11 -.9613222E-02 -.9686544E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999655E+06 0.0000 3 Cl- 0.1971575E-03 0.1973917E-03 0.6995956E+01 8.0441 4 SO4-- 0.2696040E-30 -.1955485E-02 -.1877887E+03 -7.1529 5 HCO3- 0.9278042E-25 0.7869803E-05 0.4800443E+00 -13.2831 6 HS- 0.1469716E-04 0.1970182E-02 0.6513764E+02 6.9165 7 H4SiO4 0.1036664E-08 0.1138674E-06 0.1094101E-01 -8.9844 8 Ca++ 0.3475740E-02 0.3711636E-02 0.1487088E+03 20.9560 9 Mg++ 0.1054240E-06 0.2064892E-06 0.5018607E-02 16.4373 10 Fe++ 0.1870993E-10 0.2202182E-04 0.1229471E+01 12.6865 11 Na+ 0.4085176E-03 0.4099682E-03 0.9422161E+01 8.3604 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1594691E+01 -.9524125E-02 -.1582716E+01 -.2451750E-02 2 H2O 0.5537740E+02 0.5500909E+02 0.3584587E+00 0.9853459E-02 3 Cl- 0.1955623E-03 0.1955623E-03 0.1340387E-24 0.0000000E+00 4 SO4-- 0.1357763E-02 -.1937361E-02 0.5752146E-02 -.2457023E-02 5 HCO3- 0.1307000E-04 0.7796865E-05 0.0000000E+00 0.5273135E-05 6 HS- -.8374701E-03 0.1951922E-02 -.5246415E-02 0.2457023E-02 7 H4SiO4 0.4639824E+00 0.1128121E-06 0.4639823E+00 0.0000000E+00 8 Ca++ 0.6808230E-02 0.3677236E-02 0.3130994E-02 0.0000000E+00 9 Mg++ 0.7228681E+00 0.2045754E-06 0.7228679E+00 0.0000000E+00 10 Fe++ 0.6850964E-01 0.2181771E-04 0.6848782E-01 0.0000000E+00 11 Na+ 0.4061685E-03 0.4061685E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.991039E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 63.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4119E-04 -4.385 0.7418E-03 -3.130 3.595 0.7024E-01 CO2,gas 0.6999E-32 -32.155 0.3080E-30 -30.511 0.1493E-26 0.2101E-28 CH4,gas 0.5273E-05 -5.278 0.8458E-04 -4.073 0.4099 0.1601E-01 H2,gas 0.9807E-02 -2.008 0.1981E-01 -1.703 96.00 24.47 H2S,gas 0.1724E-11 -11.764 0.5874E-10 -10.231 0.2846E-06 0.3982E-08 S2,gas 0.1020E-47 -47.991 0.6540E-46 -46.184 0.3169E-42 0.2528E-44 CO,gas 0.2566E-34 -34.591 0.7187E-33 -33.143 0.3483E-29 0.6361E-31 SO3,gas 0.5613E-81 -81.251 0.4494E-79 -79.347 0.2178E-75 0.1391E-77 SO2,gas 0.7843E-51 -51.106 0.5024E-49 -49.299 0.2435E-45 0.1944E-47 HCl,gas 0.1340E-24 -24.873 0.4887E-23 -23.311 0.2368E-19 0.3323E-21 andradite 0.1044E-02 -2.981 0.5304 -0.275 0.7433 0.1378 brucite 0.3159E-01 -1.500 1.843 0.265 2.582 0.7782 lizardite 0.2304 -0.637 63.85 1.805 89.49 24.53 magnetite 0.2196E-01 -1.658 5.085 0.706 7.126 0.9779 troilite-low 0.5057E-03 -3.296 0.4446E-01 -1.352 0.6230E-01 0.9195E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4180E-02 0.4180E-01 0.7414 -1.509 CO2,gas 0.7103E-30 0.7103E-29 1.1767 -29.078 CH4,gas 0.5352E-03 0.5352E-02 1.2292 -2.182 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2604E-32 0.2604E-31 1.0000 -31.584 SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244 SO2,gas 0.7960E-49 0.7960E-48 1.0000 -48.099 HCl,gas 0.1360E-22 0.1360E-21 1.0000 -21.866 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001942 % Solid products produced: Mass = 71.355193 g Volume = 26.433478 cm3 Porosity: -0.1283% V(tot) - V(min): -.33878E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 63.4990000 g log = 1.8028 Original solution: 999.9993000 g Original solution / Rock added: 15.75 (Water/Rock Ratio), log = 1.1972 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.16964E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 63.4990000 g New total amount of reactant added: 64.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4115E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 64.4990000 Water: Moles liquid = 0.5499E+02 kg liquid = 0.9906E+00 Moles total = 0.5538E+02 kg total = 0.9976E+00 Activity = 0.9999 Stoichiometric ionic strength = .4848711E-02 Osmotic coef. = 0.9510 True ionic strength = .1107316E-01 Chg. balance for total moles = -.4115E-13 Max. difference allowed = 0.1965E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17729E-11 -11.7513 0.15705E-11 -11.8040 0.88584E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19810E-03 -3.7031 0.17469E-03 -3.7577 0.88185E+00 -0.0546 4 SO4-- 0.26968E-30 -30.5692 0.17353E-30 -30.7606 0.64348E+00 -0.1915 5 HCO3- 0.91744E-25 -25.0374 0.80935E-25 -25.0919 0.88218E+00 -0.0544 6 HS- 0.14699E-04 -4.8327 0.12963E-04 -4.8873 0.88187E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34748E-02 -2.4591 0.22289E-02 -2.6519 0.64146E+00 -0.1928 9 Mg++ 0.10540E-06 -6.9772 0.67508E-07 -7.1706 0.64052E+00 -0.1935 10 Fe++ 0.18705E-10 -10.7280 0.11985E-10 -10.9214 0.64073E+00 -0.1933 11 Na+ 0.41248E-03 -3.3846 0.36366E-03 -3.4393 0.88165E+00 -0.0547 12 HSiO3- 0.10807E-06 -6.9663 0.95300E-07 -7.0209 0.88185E+00 -0.0546 13 Ca(HSiO3)+ 0.24586E-08 -8.6093 0.21690E-08 -8.6637 0.88220E+00 -0.0544 14 Mg(HSiO3)+ 0.13242E-12 -12.8781 0.11682E-12 -12.9325 0.88220E+00 -0.0544 15 NaHSiO3,aq 0.23423E-08 -8.6304 0.23423E-08 -8.6304 0.10000E+01 0.0000 16 CH4,aq 0.77809E-05 -5.1090 0.77722E-05 -5.1095 0.99888E+00 -0.0005 26 CaCl+ 0.22471E-06 -6.6484 0.19824E-06 -6.7028 0.88220E+00 -0.0544 27 CaCl2,aq 0.15358E-10 -10.8137 0.15358E-10 -10.8137 0.10000E+01 0.0000 28 CaOH+ 0.23564E-03 -3.6278 0.20788E-03 -3.6822 0.88220E+00 -0.0544 30 HCl,aq 0.53811E-16 -16.2691 0.53811E-16 -16.2691 0.10000E+01 0.0000 35 FeCl+ 0.16374E-14 -14.7858 0.14445E-14 -14.8403 0.88220E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42082E-08 -8.3759 0.37125E-08 -8.4303 0.88220E+00 -0.0544 40 HFeO2- 0.22002E-04 -4.6575 0.19402E-04 -4.7122 0.88185E+00 -0.0546 41 FeO+ 0.60541E-18 -18.2179 0.53410E-18 -18.2724 0.88220E+00 -0.0544 43 FeO2- 0.26036E-10 -10.5844 0.22960E-10 -10.6390 0.88185E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77905E-02 -2.1084 0.77818E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.97746E-11 -11.0099 0.86232E-11 -11.0643 0.88220E+00 -0.0544 49 MgOH+ 0.10104E-06 -6.9955 0.89139E-07 -7.0499 0.88220E+00 -0.0544 50 NaCl,aq 0.10588E-07 -7.9752 0.10588E-07 -7.9752 0.10000E+01 0.0000 51 NaOH,aq 0.14520E-05 -5.8380 0.14520E-05 -5.8380 0.10000E+01 0.0000 53 OH- 0.73633E-02 -2.1329 0.64924E-02 -2.1876 0.88172E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4080E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1772908E-11 -.9614326E-02 -.9687655E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999654E+06 0.0000 3 Cl- 0.1981009E-03 0.1983362E-03 0.7029431E+01 8.0462 4 SO4-- 0.2696798E-30 -.1955408E-02 -.1877813E+03 -7.1527 5 HCO3- 0.9174413E-25 0.7780932E-05 0.4746232E+00 -13.2879 6 HS- 0.1469932E-04 0.1970108E-02 0.6513516E+02 6.9167 7 H4SiO4 0.1036664E-08 0.1139060E-06 0.1094472E-01 -8.9844 8 Ca++ 0.3474801E-02 0.3710665E-02 0.1486699E+03 20.9560 9 Mg++ 0.1053955E-06 0.2064466E-06 0.5017570E-02 16.4373 10 Fe++ 0.1870491E-10 0.2202515E-04 0.1229656E+01 12.6865 11 Na+ 0.4124759E-03 0.4139408E-03 0.9513461E+01 8.3647 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1619805E+01 -.9523821E-02 -.1607758E+01 -.2523313E-02 2 H2O 0.5537535E+02 0.5500102E+02 0.3641931E+00 0.1014101E-01 3 Cl- 0.1964692E-03 0.1964692E-03 0.1385897E-24 0.0000000E+00 4 SO4-- 0.1378743E-02 -.1937001E-02 0.5844420E-02 -.2528676E-02 5 HCO3- 0.1307000E-04 0.7707685E-05 0.0000000E+00 0.5362315E-05 6 HS- -.8506588E-03 0.1951562E-02 -.5330896E-02 0.2528676E-02 7 H4SiO4 0.4712893E+00 0.1128337E-06 0.4712892E+00 0.0000000E+00 8 Ca++ 0.6915220E-02 0.3675735E-02 0.3239485E-02 0.0000000E+00 9 Mg++ 0.7342520E+00 0.2045032E-06 0.7342518E+00 0.0000000E+00 10 Fe++ 0.6958855E-01 0.2181781E-04 0.6956673E-01 0.0000000E+00 11 Na+ 0.4100441E-03 0.4100441E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.990894E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 64.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4239E-04 -4.373 0.7635E-03 -3.117 3.595 0.7229E-01 CO2,gas 0.7117E-32 -32.148 0.3132E-30 -30.504 0.1475E-26 0.2138E-28 CH4,gas 0.5362E-05 -5.271 0.8601E-04 -4.065 0.4050 0.1629E-01 H2,gas 0.1009E-01 -1.996 0.2039E-01 -1.691 96.00 25.18 H2S,gas 0.1774E-11 -11.751 0.6046E-10 -10.219 0.2847E-06 0.4099E-08 S2,gas 0.1050E-47 -47.979 0.6731E-46 -46.172 0.3169E-42 0.2602E-44 CO,gas 0.2611E-34 -34.583 0.7313E-33 -33.136 0.3443E-29 0.6472E-31 SO3,gas 0.5776E-81 -81.238 0.4625E-79 -79.335 0.2178E-75 0.1432E-77 SO2,gas 0.8072E-51 -51.093 0.5171E-49 -49.286 0.2435E-45 0.2001E-47 HCl,gas 0.1386E-24 -24.858 0.5053E-23 -23.296 0.2379E-19 0.3436E-21 andradite 0.1080E-02 -2.967 0.5487 -0.261 0.7571 0.1426 brucite 0.3218E-01 -1.492 1.877 0.273 2.589 0.7926 lizardite 0.2340 -0.631 64.85 1.812 89.47 24.91 magnetite 0.2230E-01 -1.652 5.162 0.713 7.122 0.9927 troilite-low 0.5135E-03 -3.289 0.4514E-01 -1.345 0.6228E-01 0.9336E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4180E-02 0.4180E-01 0.7413 -1.509 CO2,gas 0.7018E-30 0.7018E-29 1.1775 -29.083 CH4,gas 0.5288E-03 0.5288E-02 1.2300 -2.187 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2575E-32 0.2575E-31 1.0000 -31.589 SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1367E-22 0.1367E-21 1.0000 -21.864 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.001997 % Solid products produced: Mass = 72.482898 g Volume = 26.850820 cm3 Porosity: -0.1911% V(tot) - V(min): -.51220E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 64.4990000 g log = 1.8096 Original solution: 999.9993000 g Original solution / Rock added: 15.50 (Water/Rock Ratio), log = 1.1904 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.16358E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94518E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 64.4990000 g New total amount of reactant added: 65.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4090E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 65.4990000 Water: Moles liquid = 0.5498E+02 kg liquid = 0.9904E+00 Moles total = 0.5537E+02 kg total = 0.9976E+00 Activity = 0.9999 Stoichiometric ionic strength = .4849306E-02 Osmotic coef. = 0.9510 True ionic strength = .1107428E-01 Chg. balance for total moles = -.4090E-13 Max. difference allowed = 0.1974E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17727E-11 -11.7514 0.15703E-11 -11.8040 0.88584E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19904E-03 -3.7010 0.17553E-03 -3.7557 0.88184E+00 -0.0546 4 SO4-- 0.26976E-30 -30.5690 0.17358E-30 -30.7605 0.64346E+00 -0.1915 5 HCO3- 0.90732E-25 -25.0422 0.80041E-25 -25.0967 0.88218E+00 -0.0544 6 HS- 0.14701E-04 -4.8326 0.12965E-04 -4.8872 0.88187E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34739E-02 -2.4592 0.22283E-02 -2.6520 0.64145E+00 -0.1928 9 Mg++ 0.10537E-06 -6.9773 0.67488E-07 -7.1708 0.64051E+00 -0.1935 10 Fe++ 0.18700E-10 -10.7282 0.11981E-10 -10.9215 0.64072E+00 -0.1933 11 Na+ 0.41644E-03 -3.3805 0.36715E-03 -3.4352 0.88165E+00 -0.0547 12 HSiO3- 0.10808E-06 -6.9662 0.95314E-07 -7.0208 0.88184E+00 -0.0546 13 Ca(HSiO3)+ 0.24583E-08 -8.6094 0.21687E-08 -8.6638 0.88220E+00 -0.0544 14 Mg(HSiO3)+ 0.13240E-12 -12.8781 0.11680E-12 -12.9325 0.88220E+00 -0.0544 15 NaHSiO3,aq 0.23651E-08 -8.6261 0.23651E-08 -8.6261 0.10000E+01 0.0000 16 CH4,aq 0.76941E-05 -5.1138 0.76855E-05 -5.1143 0.99888E+00 -0.0005 26 CaCl+ 0.22572E-06 -6.6464 0.19913E-06 -6.7009 0.88220E+00 -0.0544 27 CaCl2,aq 0.15500E-10 -10.8097 0.15500E-10 -10.8097 0.10000E+01 0.0000 28 CaOH+ 0.23560E-03 -3.6278 0.20785E-03 -3.6822 0.88220E+00 -0.0544 30 HCl,aq 0.54059E-16 -16.2671 0.54059E-16 -16.2671 0.10000E+01 0.0000 35 FeCl+ 0.16447E-14 -14.7839 0.14510E-14 -14.8383 0.88220E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42077E-08 -8.3760 0.37120E-08 -8.4304 0.88220E+00 -0.0544 40 HFeO2- 0.22005E-04 -4.6575 0.19405E-04 -4.7121 0.88184E+00 -0.0546 41 FeO+ 0.60533E-18 -18.2180 0.53402E-18 -18.2724 0.88220E+00 -0.0544 43 FeO2- 0.26040E-10 -10.5844 0.22963E-10 -10.6390 0.88184E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77906E-02 -2.1084 0.77818E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.98183E-11 -11.0080 0.86618E-11 -11.0624 0.88220E+00 -0.0544 49 MgOH+ 0.10103E-06 -6.9956 0.89126E-07 -7.0500 0.88220E+00 -0.0544 50 NaCl,aq 0.10740E-07 -7.9690 0.10740E-07 -7.9690 0.10000E+01 0.0000 51 NaOH,aq 0.14661E-05 -5.8338 0.14661E-05 -5.8338 0.10000E+01 0.0000 53 OH- 0.73644E-02 -2.1329 0.64933E-02 -2.1875 0.88171E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4113E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1772659E-11 -.9615430E-02 -.9688766E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999653E+06 0.0000 3 Cl- 0.1990445E-03 0.1992810E-03 0.7062915E+01 8.0484 4 SO4-- 0.2697559E-30 -.1955333E-02 -.1877741E+03 -7.1525 5 HCO3- 0.9073188E-25 0.7694115E-05 0.4693275E+00 -13.2927 6 HS- 0.1470149E-04 0.1970035E-02 0.6513275E+02 6.9168 7 H4SiO4 0.1036664E-08 0.1139446E-06 0.1094843E-01 -8.9844 8 Ca++ 0.3473862E-02 0.3709695E-02 0.1486310E+03 20.9560 9 Mg++ 0.1053669E-06 0.2064039E-06 0.5016534E-02 16.4373 10 Fe++ 0.1869988E-10 0.2202848E-04 0.1229842E+01 12.6865 11 Na+ 0.4164354E-03 0.4179146E-03 0.9604789E+01 8.3689 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1644919E+01 -.9523516E-02 -.1632801E+01 -.2594877E-02 2 H2O 0.5537330E+02 0.5499294E+02 0.3699275E+00 0.1042856E-01 3 Cl- 0.1973761E-03 0.1973761E-03 0.1431769E-24 0.0000000E+00 4 SO4-- 0.1399724E-02 -.1936642E-02 0.5936693E-02 -.2600327E-02 5 HCO3- 0.1307000E-04 0.7620567E-05 0.0000000E+00 0.5449433E-05 6 HS- -.8638475E-03 0.1951203E-02 -.5415378E-02 0.2600327E-02 7 H4SiO4 0.4785962E+00 0.1128554E-06 0.4785961E+00 0.0000000E+00 8 Ca++ 0.7022210E-02 0.3674234E-02 0.3347976E-02 0.0000000E+00 9 Mg++ 0.7456359E+00 0.2044309E-06 0.7456357E+00 0.0000000E+00 10 Fe++ 0.7066746E-01 0.2181791E-04 0.7064564E-01 0.0000000E+00 11 Na+ 0.4139198E-03 0.4139198E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1665E-15 Mass of aqueous solution: 0.990749E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 65.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4360E-04 -4.361 0.7852E-03 -3.105 3.595 0.7433E-01 CO2,gas 0.7233E-32 -32.141 0.3183E-30 -30.497 0.1458E-26 0.2174E-28 CH4,gas 0.5449E-05 -5.264 0.8741E-04 -4.058 0.4002 0.1657E-01 H2,gas 0.1038E-01 -1.984 0.2097E-01 -1.678 96.00 25.90 H2S,gas 0.1824E-11 -11.739 0.6217E-10 -10.206 0.2847E-06 0.4215E-08 S2,gas 0.1079E-47 -47.967 0.6921E-46 -46.160 0.3169E-42 0.2676E-44 CO,gas 0.2655E-34 -34.576 0.7436E-33 -33.129 0.3405E-29 0.6581E-31 SO3,gas 0.5940E-81 -81.226 0.4756E-79 -79.323 0.2178E-75 0.1472E-77 SO2,gas 0.8300E-51 -51.081 0.5317E-49 -49.274 0.2435E-45 0.2058E-47 HCl,gas 0.1432E-24 -24.844 0.5220E-23 -23.282 0.2390E-19 0.3549E-21 andradite 0.1116E-02 -2.952 0.5671 -0.246 0.7704 0.1473 brucite 0.3276E-01 -1.485 1.911 0.281 2.596 0.8071 lizardite 0.2376 -0.624 65.85 1.819 89.45 25.30 magnetite 0.2263E-01 -1.645 5.239 0.719 7.117 1.008 troilite-low 0.5213E-03 -3.283 0.4583E-01 -1.339 0.6225E-01 0.9478E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4181E-02 0.4181E-01 0.7413 -1.509 CO2,gas 0.6936E-30 0.6936E-29 1.1783 -29.088 CH4,gas 0.5225E-03 0.5225E-02 1.2307 -2.192 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2546E-32 0.2546E-31 1.0000 -31.594 SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1373E-22 0.1373E-21 1.0000 -21.862 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002052 % Solid products produced: Mass = 73.610603 g Volume = 27.268162 cm3 Porosity: -0.2521% V(tot) - V(min): -.68562E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 65.4990000 g log = 1.8162 Original solution: 999.9993000 g Original solution / Rock added: 15.27 (Water/Rock Ratio), log = 1.1838 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 65.4990000 g New total amount of reactant added: 66.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4087E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 66.4990000 Water: Moles liquid = 0.5497E+02 kg liquid = 0.9903E+00 Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999 Stoichiometric ionic strength = .4849899E-02 Osmotic coef. = 0.9509 True ionic strength = .1107539E-01 Chg. balance for total moles = -.4087E-13 Max. difference allowed = 0.1983E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17724E-11 -11.7514 0.15701E-11 -11.8041 0.88584E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.19999E-03 -3.6990 0.17636E-03 -3.7536 0.88184E+00 -0.0546 4 SO4-- 0.26983E-30 -30.5689 0.17362E-30 -30.7604 0.64345E+00 -0.1915 5 HCO3- 0.89743E-25 -25.0470 0.79169E-25 -25.1014 0.88217E+00 -0.0544 6 HS- 0.14704E-04 -4.8326 0.12967E-04 -4.8872 0.88187E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34729E-02 -2.4593 0.22277E-02 -2.6522 0.64144E+00 -0.1928 9 Mg++ 0.10534E-06 -6.9774 0.67469E-07 -7.1709 0.64049E+00 -0.1935 10 Fe++ 0.18695E-10 -10.7283 0.11978E-10 -10.9216 0.64070E+00 -0.1933 11 Na+ 0.42040E-03 -3.3763 0.37064E-03 -3.4310 0.88164E+00 -0.0547 12 HSiO3- 0.10810E-06 -6.9662 0.95327E-07 -7.0208 0.88184E+00 -0.0546 13 Ca(HSiO3)+ 0.24580E-08 -8.6094 0.21684E-08 -8.6639 0.88220E+00 -0.0544 14 Mg(HSiO3)+ 0.13238E-12 -12.8782 0.11679E-12 -12.9326 0.88220E+00 -0.0544 15 NaHSiO3,aq 0.23879E-08 -8.6220 0.23879E-08 -8.6220 0.10000E+01 0.0000 16 CH4,aq 0.76093E-05 -5.1187 0.76007E-05 -5.1191 0.99888E+00 -0.0005 26 CaCl+ 0.22672E-06 -6.6445 0.20001E-06 -6.6989 0.88220E+00 -0.0544 27 CaCl2,aq 0.15643E-10 -10.8057 0.15643E-10 -10.8057 0.10000E+01 0.0000 28 CaOH+ 0.23557E-03 -3.6279 0.20782E-03 -3.6823 0.88220E+00 -0.0544 30 HCl,aq 0.54307E-16 -16.2651 0.54307E-16 -16.2651 0.10000E+01 0.0000 35 FeCl+ 0.16521E-14 -14.7820 0.14574E-14 -14.8364 0.88220E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42071E-08 -8.3760 0.37115E-08 -8.4305 0.88220E+00 -0.0544 40 HFeO2- 0.22008E-04 -4.6574 0.19408E-04 -4.7120 0.88184E+00 -0.0546 41 FeO+ 0.60524E-18 -18.2181 0.53394E-18 -18.2725 0.88220E+00 -0.0544 43 FeO2- 0.26044E-10 -10.5843 0.22966E-10 -10.6389 0.88184E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77906E-02 -2.1084 0.77818E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.98621E-11 -11.0060 0.87003E-11 -11.0605 0.88220E+00 -0.0544 49 MgOH+ 0.10101E-06 -6.9956 0.89113E-07 -7.0501 0.88220E+00 -0.0544 50 NaCl,aq 0.10893E-07 -7.9628 0.10893E-07 -7.9628 0.10000E+01 0.0000 51 NaOH,aq 0.14803E-05 -5.8297 0.14803E-05 -5.8297 0.10000E+01 0.0000 53 OH- 0.73655E-02 -2.1328 0.64943E-02 -2.1875 0.88171E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4106E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1772410E-11 -.9616534E-02 -.9689877E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999652E+06 0.0000 3 Cl- 0.1999884E-03 0.2002261E-03 0.7096409E+01 8.0505 4 SO4-- 0.2698321E-30 -.1955260E-02 -.1877670E+03 -7.1522 5 HCO3- 0.8974281E-25 0.7609281E-05 0.4641527E+00 -13.2974 6 HS- 0.1470366E-04 0.1969964E-02 0.6513039E+02 6.9169 7 H4SiO4 0.1036664E-08 0.1139833E-06 0.1095214E-01 -8.9844 8 Ca++ 0.3472923E-02 0.3708724E-02 0.1485920E+03 20.9560 9 Mg++ 0.1053384E-06 0.2063613E-06 0.5015497E-02 16.4373 10 Fe++ 0.1869485E-10 0.2203181E-04 0.1230028E+01 12.6865 11 Na+ 0.4203960E-03 0.4218895E-03 0.9696143E+01 8.3730 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1670033E+01 -.9523211E-02 -.1657843E+01 -.2666442E-02 2 H2O 0.5537125E+02 0.5498487E+02 0.3756619E+00 0.1071611E-01 3 Cl- 0.1982830E-03 0.1982830E-03 0.1478003E-24 0.0000000E+00 4 SO4-- 0.1420705E-02 -.1936285E-02 0.6028966E-02 -.2671976E-02 5 HCO3- 0.1307000E-04 0.7535437E-05 0.0000000E+00 0.5534563E-05 6 HS- -.8770362E-03 0.1950846E-02 -.5499859E-02 0.2671976E-02 7 H4SiO4 0.4859031E+00 0.1128771E-06 0.4859030E+00 0.0000000E+00 8 Ca++ 0.7129200E-02 0.3672733E-02 0.3456467E-02 0.0000000E+00 9 Mg++ 0.7570199E+00 0.2043587E-06 0.7570197E+00 0.0000000E+00 10 Fe++ 0.7174637E-01 0.2181801E-04 0.7172455E-01 0.0000000E+00 11 Na+ 0.4177954E-03 0.4177954E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.990603E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 66.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4480E-04 -4.349 0.8069E-03 -3.093 3.596 0.7638E-01 CO2,gas 0.7346E-32 -32.134 0.3233E-30 -30.490 0.1441E-26 0.2209E-28 CH4,gas 0.5535E-05 -5.257 0.8877E-04 -4.052 0.3956 0.1683E-01 H2,gas 0.1067E-01 -1.972 0.2154E-01 -1.667 96.01 26.61 H2S,gas 0.1875E-11 -11.727 0.6388E-10 -10.195 0.2847E-06 0.4331E-08 S2,gas 0.1109E-47 -47.955 0.7112E-46 -46.148 0.3169E-42 0.2750E-44 CO,gas 0.2698E-34 -34.569 0.7557E-33 -33.122 0.3368E-29 0.6688E-31 SO3,gas 0.6104E-81 -81.214 0.4887E-79 -79.311 0.2178E-75 0.1513E-77 SO2,gas 0.8529E-51 -51.069 0.5464E-49 -49.263 0.2435E-45 0.2114E-47 HCl,gas 0.1478E-24 -24.830 0.5389E-23 -23.269 0.2401E-19 0.3664E-21 andradite 0.1152E-02 -2.938 0.5855 -0.232 0.7834 0.1521 brucite 0.3335E-01 -1.477 1.945 0.289 2.603 0.8215 lizardite 0.2412 -0.618 66.84 1.825 89.44 25.68 magnetite 0.2296E-01 -1.639 5.316 0.726 7.113 1.022 troilite-low 0.5291E-03 -3.276 0.4651E-01 -1.332 0.6223E-01 0.9620E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4181E-02 0.4181E-01 0.7412 -1.509 CO2,gas 0.6855E-30 0.6855E-29 1.1790 -29.093 CH4,gas 0.5165E-03 0.5165E-02 1.2315 -2.197 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2518E-32 0.2518E-31 1.0000 -31.599 SO3,gas 0.5696E-79 0.5696E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1379E-22 0.1379E-21 1.0000 -21.860 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002106 % Solid products produced: Mass = 74.738309 g Volume = 27.685504 cm3 Porosity: -0.3113% V(tot) - V(min): -.85904E-01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 66.4990000 g log = 1.8228 Original solution: 999.9993000 g Original solution / Rock added: 15.04 (Water/Rock Ratio), log = 1.1772 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 66.4990000 g New total amount of reactant added: 67.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4106E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 67.4990000 Water: Moles liquid = 0.5496E+02 kg liquid = 0.9902E+00 Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999 Stoichiometric ionic strength = .4850491E-02 Osmotic coef. = 0.9509 True ionic strength = .1107650E-01 Chg. balance for total moles = -.4106E-13 Max. difference allowed = 0.1992E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17722E-11 -11.7515 0.15698E-11 -11.8041 0.88583E+00 -0.0526 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20093E-03 -3.6969 0.17719E-03 -3.7516 0.88183E+00 -0.0546 4 SO4-- 0.26991E-30 -30.5688 0.17367E-30 -30.7603 0.64344E+00 -0.1915 5 HCO3- 0.88776E-25 -25.0517 0.78315E-25 -25.1062 0.88217E+00 -0.0544 6 HS- 0.14706E-04 -4.8325 0.12969E-04 -4.8871 0.88186E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34720E-02 -2.4594 0.22270E-02 -2.6523 0.64142E+00 -0.1929 9 Mg++ 0.10531E-06 -6.9775 0.67449E-07 -7.1710 0.64048E+00 -0.1935 10 Fe++ 0.18690E-10 -10.7284 0.11974E-10 -10.9217 0.64069E+00 -0.1934 11 Na+ 0.42436E-03 -3.3723 0.37413E-03 -3.4270 0.88164E+00 -0.0547 12 HSiO3- 0.10812E-06 -6.9661 0.95341E-07 -7.0207 0.88183E+00 -0.0546 13 Ca(HSiO3)+ 0.24576E-08 -8.6095 0.21681E-08 -8.6639 0.88219E+00 -0.0544 14 Mg(HSiO3)+ 0.13236E-12 -12.8782 0.11677E-12 -12.9327 0.88219E+00 -0.0544 15 NaHSiO3,aq 0.24108E-08 -8.6178 0.24108E-08 -8.6178 0.10000E+01 0.0000 16 CH4,aq 0.75264E-05 -5.1234 0.75179E-05 -5.1239 0.99888E+00 -0.0005 26 CaCl+ 0.22773E-06 -6.6426 0.20090E-06 -6.6970 0.88219E+00 -0.0544 27 CaCl2,aq 0.15786E-10 -10.8017 0.15786E-10 -10.8017 0.10000E+01 0.0000 28 CaOH+ 0.23554E-03 -3.6279 0.20779E-03 -3.6824 0.88219E+00 -0.0544 30 HCl,aq 0.54555E-16 -16.2632 0.54555E-16 -16.2632 0.10000E+01 0.0000 35 FeCl+ 0.16594E-14 -14.7801 0.14639E-14 -14.8345 0.88219E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42065E-08 -8.3761 0.37109E-08 -8.4305 0.88219E+00 -0.0544 40 HFeO2- 0.22012E-04 -4.6573 0.19411E-04 -4.7120 0.88183E+00 -0.0546 41 FeO+ 0.60516E-18 -18.2181 0.53387E-18 -18.2726 0.88219E+00 -0.0544 43 FeO2- 0.26048E-10 -10.5842 0.22970E-10 -10.6388 0.88183E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77906E-02 -2.1084 0.77819E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.99057E-11 -11.0041 0.87388E-11 -11.0585 0.88219E+00 -0.0544 49 MgOH+ 0.10100E-06 -6.9957 0.89100E-07 -7.0501 0.88219E+00 -0.0544 50 NaCl,aq 0.11048E-07 -7.9567 0.11048E-07 -7.9567 0.10000E+01 0.0000 51 NaOH,aq 0.14944E-05 -5.8255 0.14944E-05 -5.8255 0.10000E+01 0.0000 53 OH- 0.73667E-02 -2.1327 0.64952E-02 -2.1874 0.88170E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4129E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1772161E-11 -.9617638E-02 -.9690989E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999651E+06 0.0000 3 Cl- 0.2009326E-03 0.2011714E-03 0.7129913E+01 8.0526 4 SO4-- 0.2699086E-30 -.1955188E-02 -.1877601E+03 -7.1520 5 HCO3- 0.8877612E-25 0.7526360E-05 0.4590947E+00 -13.3020 6 HS- 0.1470583E-04 0.1969894E-02 0.6512809E+02 6.9170 7 H4SiO4 0.1036664E-08 0.1140220E-06 0.1095586E-01 -8.9844 8 Ca++ 0.3471984E-02 0.3707753E-02 0.1485531E+03 20.9560 9 Mg++ 0.1053098E-06 0.2063186E-06 0.5014460E-02 16.4373 10 Fe++ 0.1868982E-10 0.2203514E-04 0.1230214E+01 12.6865 11 Na+ 0.4243578E-03 0.4258657E-03 0.9787523E+01 8.3772 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1695147E+01 -.9522906E-02 -.1682886E+01 -.2738006E-02 2 H2O 0.5536920E+02 0.5497680E+02 0.3813963E+00 0.1100365E-01 3 Cl- 0.1991899E-03 0.1991899E-03 0.1524600E-24 0.0000000E+00 4 SO4-- 0.1441686E-02 -.1935930E-02 0.6121240E-02 -.2743624E-02 5 HCO3- 0.1307000E-04 0.7452227E-05 0.0000000E+00 0.5617773E-05 6 HS- -.8902249E-03 0.1950491E-02 -.5584340E-02 0.2743624E-02 7 H4SiO4 0.4932101E+00 0.1128989E-06 0.4932100E+00 0.0000000E+00 8 Ca++ 0.7236190E-02 0.3671232E-02 0.3564958E-02 0.0000000E+00 9 Mg++ 0.7684038E+00 0.2042865E-06 0.7684036E+00 0.0000000E+00 10 Fe++ 0.7282527E-01 0.2181810E-04 0.7280346E-01 0.0000000E+00 11 Na+ 0.4216710E-03 0.4216710E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1665E-15 Mass of aqueous solution: 0.990458E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 67.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4601E-04 -4.337 0.8286E-03 -3.082 3.596 0.7843E-01 CO2,gas 0.7456E-32 -32.128 0.3281E-30 -30.484 0.1424E-26 0.2244E-28 CH4,gas 0.5618E-05 -5.250 0.9011E-04 -4.045 0.3911 0.1710E-01 H2,gas 0.1095E-01 -1.961 0.2212E-01 -1.655 96.01 27.33 H2S,gas 0.1925E-11 -11.716 0.6560E-10 -10.183 0.2847E-06 0.4447E-08 S2,gas 0.1139E-47 -47.944 0.7303E-46 -46.137 0.3169E-42 0.2823E-44 CO,gas 0.2740E-34 -34.562 0.7675E-33 -33.115 0.3331E-29 0.6793E-31 SO3,gas 0.6267E-81 -81.203 0.5018E-79 -79.299 0.2178E-75 0.1554E-77 SO2,gas 0.8758E-51 -51.058 0.5610E-49 -49.251 0.2435E-45 0.2171E-47 HCl,gas 0.1525E-24 -24.817 0.5559E-23 -23.255 0.2412E-19 0.3779E-21 andradite 0.1188E-02 -2.925 0.6039 -0.219 0.7960 0.1569 brucite 0.3394E-01 -1.469 1.979 0.297 2.609 0.8359 lizardite 0.2448 -0.611 67.84 1.832 89.42 26.06 magnetite 0.2330E-01 -1.633 5.393 0.732 7.109 1.037 troilite-low 0.5369E-03 -3.270 0.4720E-01 -1.326 0.6221E-01 0.9761E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4181E-02 0.4181E-01 0.7412 -1.509 CO2,gas 0.6776E-30 0.6776E-29 1.1797 -29.097 CH4,gas 0.5105E-03 0.5105E-02 1.2322 -2.201 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2490E-32 0.2490E-31 1.0000 -31.604 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1386E-22 0.1386E-21 1.0000 -21.858 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002161 % Solid products produced: Mass = 75.866014 g Volume = 28.102846 cm3 Porosity: -0.3687% V(tot) - V(min): -.10325E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 67.4990000 g log = 1.8293 Original solution: 999.9993000 g Original solution / Rock added: 14.82 (Water/Rock Ratio), log = 1.1707 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.13329E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33838E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 67.4990000 g New total amount of reactant added: 68.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4126E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 68.4990000 Water: Moles liquid = 0.5495E+02 kg liquid = 0.9900E+00 Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999 Stoichiometric ionic strength = .4851082E-02 Osmotic coef. = 0.9509 True ionic strength = .1107761E-01 Chg. balance for total moles = -.4126E-13 Max. difference allowed = 0.2001E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17719E-11 -11.7516 0.15696E-11 -11.8042 0.88583E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20188E-03 -3.6949 0.17802E-03 -3.7495 0.88183E+00 -0.0546 4 SO4-- 0.26999E-30 -30.5687 0.17372E-30 -30.7602 0.64343E+00 -0.1915 5 HCO3- 0.87831E-25 -25.0564 0.77481E-25 -25.1108 0.88216E+00 -0.0545 6 HS- 0.14708E-04 -4.8324 0.12970E-04 -4.8870 0.88186E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34710E-02 -2.4595 0.22264E-02 -2.6524 0.64141E+00 -0.1929 9 Mg++ 0.10528E-06 -6.9776 0.67430E-07 -7.1711 0.64047E+00 -0.1935 10 Fe++ 0.18685E-10 -10.7285 0.11971E-10 -10.9219 0.64068E+00 -0.1934 11 Na+ 0.42832E-03 -3.3682 0.37762E-03 -3.4229 0.88163E+00 -0.0547 12 HSiO3- 0.10813E-06 -6.9660 0.95355E-07 -7.0207 0.88183E+00 -0.0546 13 Ca(HSiO3)+ 0.24573E-08 -8.6095 0.21678E-08 -8.6640 0.88219E+00 -0.0544 14 Mg(HSiO3)+ 0.13234E-12 -12.8783 0.11675E-12 -12.9327 0.88219E+00 -0.0544 15 NaHSiO3,aq 0.24336E-08 -8.6137 0.24336E-08 -8.6137 0.10000E+01 0.0000 16 CH4,aq 0.74453E-05 -5.1281 0.74369E-05 -5.1286 0.99888E+00 -0.0005 26 CaCl+ 0.22873E-06 -6.6407 0.20178E-06 -6.6951 0.88219E+00 -0.0544 27 CaCl2,aq 0.15930E-10 -10.7978 0.15930E-10 -10.7978 0.10000E+01 0.0000 28 CaOH+ 0.23551E-03 -3.6280 0.20776E-03 -3.6824 0.88219E+00 -0.0544 30 HCl,aq 0.54804E-16 -16.2612 0.54804E-16 -16.2612 0.10000E+01 0.0000 35 FeCl+ 0.16667E-14 -14.7781 0.14703E-14 -14.8326 0.88219E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42059E-08 -8.3761 0.37104E-08 -8.4306 0.88219E+00 -0.0544 40 HFeO2- 0.22015E-04 -4.6573 0.19414E-04 -4.7119 0.88183E+00 -0.0546 41 FeO+ 0.60507E-18 -18.2182 0.53379E-18 -18.2726 0.88219E+00 -0.0544 43 FeO2- 0.26051E-10 -10.5842 0.22973E-10 -10.6388 0.88183E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77907E-02 -2.1084 0.77819E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.99494E-11 -11.0022 0.87773E-11 -11.0566 0.88219E+00 -0.0544 49 MgOH+ 0.10098E-06 -6.9957 0.89087E-07 -7.0502 0.88219E+00 -0.0544 50 NaCl,aq 0.11203E-07 -7.9507 0.11203E-07 -7.9507 0.10000E+01 0.0000 51 NaOH,aq 0.15086E-05 -5.8214 0.15086E-05 -5.8214 0.10000E+01 0.0000 53 OH- 0.73678E-02 -2.1327 0.64961E-02 -2.1873 0.88170E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4145E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1771913E-11 -.9618743E-02 -.9692101E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999651E+06 0.0000 3 Cl- 0.2018770E-03 0.2021170E-03 0.7163427E+01 8.0547 4 SO4-- 0.2699853E-30 -.1955118E-02 -.1877534E+03 -7.1517 5 HCO3- 0.8783102E-25 0.7445288E-05 0.4541494E+00 -13.3066 6 HS- 0.1470801E-04 0.1969826E-02 0.6512584E+02 6.9172 7 H4SiO4 0.1036664E-08 0.1140606E-06 0.1095958E-01 -8.9844 8 Ca++ 0.3471044E-02 0.3706781E-02 0.1485142E+03 20.9560 9 Mg++ 0.1052813E-06 0.2062760E-06 0.5013423E-02 16.4373 10 Fe++ 0.1868479E-10 0.2203848E-04 0.1230400E+01 12.6865 11 Na+ 0.4283207E-03 0.4298429E-03 0.9878931E+01 8.3813 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1720261E+01 -.9522602E-02 -.1707928E+01 -.2809571E-02 2 H2O 0.5536715E+02 0.5496873E+02 0.3871307E+00 0.1129120E-01 3 Cl- 0.2000968E-03 0.2000968E-03 0.1571559E-24 0.0000000E+00 4 SO4-- 0.1462666E-02 -.1935576E-02 0.6213513E-02 -.2815270E-02 5 HCO3- 0.1307000E-04 0.7370871E-05 0.0000000E+00 0.5699129E-05 6 HS- -.9034136E-03 0.1950137E-02 -.5668821E-02 0.2815270E-02 7 H4SiO4 0.5005170E+00 0.1129206E-06 0.5005169E+00 0.0000000E+00 8 Ca++ 0.7343180E-02 0.3669731E-02 0.3673449E-02 0.0000000E+00 9 Mg++ 0.7797877E+00 0.2042142E-06 0.7797875E+00 0.0000000E+00 10 Fe++ 0.7390418E-01 0.2181820E-04 0.7388237E-01 0.0000000E+00 11 Na+ 0.4255466E-03 0.4255466E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.990313E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 68.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4722E-04 -4.326 0.8503E-03 -3.070 3.597 0.8047E-01 CO2,gas 0.7563E-32 -32.121 0.3329E-30 -30.478 0.1408E-26 0.2278E-28 CH4,gas 0.5699E-05 -5.244 0.9141E-04 -4.039 0.3866 0.1735E-01 H2,gas 0.1124E-01 -1.949 0.2270E-01 -1.644 96.02 28.04 H2S,gas 0.1975E-11 -11.704 0.6731E-10 -10.172 0.2847E-06 0.4563E-08 S2,gas 0.1169E-47 -47.932 0.7493E-46 -46.125 0.3169E-42 0.2897E-44 CO,gas 0.2781E-34 -34.556 0.7791E-33 -33.108 0.3295E-29 0.6895E-31 SO3,gas 0.6431E-81 -81.192 0.5149E-79 -79.288 0.2178E-75 0.1594E-77 SO2,gas 0.8987E-51 -51.046 0.5757E-49 -49.240 0.2435E-45 0.2228E-47 HCl,gas 0.1572E-24 -24.804 0.5730E-23 -23.242 0.2423E-19 0.3896E-21 andradite 0.1224E-02 -2.912 0.6223 -0.206 0.8082 0.1617 brucite 0.3452E-01 -1.462 2.014 0.304 2.615 0.8504 lizardite 0.2484 -0.605 68.84 1.838 89.41 26.45 magnetite 0.2363E-01 -1.627 5.470 0.738 7.105 1.052 troilite-low 0.5447E-03 -3.264 0.4788E-01 -1.320 0.6219E-01 0.9903E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4182E-02 0.4182E-01 0.7411 -1.509 CO2,gas 0.6699E-30 0.6699E-29 1.1804 -29.102 CH4,gas 0.5047E-03 0.5047E-02 1.2329 -2.206 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2463E-32 0.2463E-31 1.0000 -31.608 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1392E-22 0.1392E-21 1.0000 -21.856 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002215 % Solid products produced: Mass = 76.993719 g Volume = 28.520188 cm3 Porosity: -0.4246% V(tot) - V(min): -.12059E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 68.4990000 g log = 1.8357 Original solution: 999.9993000 g Original solution / Rock added: 14.60 (Water/Rock Ratio), log = 1.1643 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 68.4990000 g New total amount of reactant added: 69.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4101E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 69.4990000 Water: Moles liquid = 0.5495E+02 kg liquid = 0.9899E+00 Moles total = 0.5537E+02 kg total = 0.9974E+00 Activity = 0.9999 Stoichiometric ionic strength = .4851672E-02 Osmotic coef. = 0.9509 True ionic strength = .1107873E-01 Chg. balance for total moles = -.4101E-13 Max. difference allowed = 0.2010E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17717E-11 -11.7516 0.15694E-11 -11.8043 0.88582E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20282E-03 -3.6929 0.17885E-03 -3.7475 0.88183E+00 -0.0546 4 SO4-- 0.27006E-30 -30.5685 0.17376E-30 -30.7600 0.64342E+00 -0.1915 5 HCO3- 0.86907E-25 -25.0609 0.76666E-25 -25.1154 0.88216E+00 -0.0545 6 HS- 0.14710E-04 -4.8324 0.12972E-04 -4.8870 0.88185E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34701E-02 -2.4597 0.22257E-02 -2.6525 0.64140E+00 -0.1929 9 Mg++ 0.10525E-06 -6.9778 0.67410E-07 -7.1713 0.64046E+00 -0.1935 10 Fe++ 0.18680E-10 -10.7286 0.11968E-10 -10.9220 0.64067E+00 -0.1934 11 Na+ 0.43228E-03 -3.3642 0.38112E-03 -3.4189 0.88163E+00 -0.0547 12 HSiO3- 0.10815E-06 -6.9660 0.95369E-07 -7.0206 0.88183E+00 -0.0546 13 Ca(HSiO3)+ 0.24569E-08 -8.6096 0.21675E-08 -8.6640 0.88218E+00 -0.0544 14 Mg(HSiO3)+ 0.13233E-12 -12.8784 0.11674E-12 -12.9328 0.88218E+00 -0.0544 15 NaHSiO3,aq 0.24565E-08 -8.6097 0.24565E-08 -8.6097 0.10000E+01 0.0000 16 CH4,aq 0.73660E-05 -5.1328 0.73577E-05 -5.1333 0.99888E+00 -0.0005 26 CaCl+ 0.22974E-06 -6.6388 0.20267E-06 -6.6932 0.88218E+00 -0.0544 27 CaCl2,aq 0.16075E-10 -10.7939 0.16075E-10 -10.7939 0.10000E+01 0.0000 28 CaOH+ 0.23547E-03 -3.6281 0.20773E-03 -3.6825 0.88218E+00 -0.0544 30 HCl,aq 0.55052E-16 -16.2592 0.55052E-16 -16.2592 0.10000E+01 0.0000 35 FeCl+ 0.16740E-14 -14.7762 0.14768E-14 -14.8307 0.88218E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7172 0.19180E-07 -7.7172 0.10000E+01 0.0000 39 FeOH+ 0.42053E-08 -8.3762 0.37099E-08 -8.4306 0.88218E+00 -0.0544 40 HFeO2- 0.22018E-04 -4.6572 0.19416E-04 -4.7118 0.88183E+00 -0.0546 41 FeO+ 0.60499E-18 -18.2183 0.53371E-18 -18.2727 0.88218E+00 -0.0544 43 FeO2- 0.26055E-10 -10.5841 0.22976E-10 -10.6387 0.88183E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77907E-02 -2.1084 0.77820E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.99931E-11 -11.0003 0.88157E-11 -11.0547 0.88218E+00 -0.0544 49 MgOH+ 0.10097E-06 -6.9958 0.89074E-07 -7.0502 0.88218E+00 -0.0544 50 NaCl,aq 0.11360E-07 -7.9446 0.11360E-07 -7.9446 0.10000E+01 0.0000 51 NaOH,aq 0.15228E-05 -5.8174 0.15228E-05 -5.8174 0.10000E+01 0.0000 53 OH- 0.73689E-02 -2.1326 0.64971E-02 -2.1873 0.88170E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4163E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1771664E-11 -.9619848E-02 -.9693214E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999650E+06 0.0000 3 Cl- 0.2028218E-03 0.2030629E-03 0.7196950E+01 8.0568 4 SO4-- 0.2700621E-30 -.1955049E-02 -.1877468E+03 -7.1515 5 HCO3- 0.8690680E-25 0.7366000E-05 0.4493129E+00 -13.3111 6 HS- 0.1471018E-04 0.1969760E-02 0.6512364E+02 6.9173 7 H4SiO4 0.1036664E-08 0.1140994E-06 0.1096329E-01 -8.9844 8 Ca++ 0.3470105E-02 0.3705810E-02 0.1484753E+03 20.9560 9 Mg++ 0.1052528E-06 0.2062333E-06 0.5012386E-02 16.4373 10 Fe++ 0.1867975E-10 0.2204181E-04 0.1230586E+01 12.6865 11 Na+ 0.4322848E-03 0.4338214E-03 0.9970365E+01 8.3853 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1745374E+01 -.9522297E-02 -.1732971E+01 -.2881136E-02 2 H2O 0.5536510E+02 0.5496066E+02 0.3928651E+00 0.1157875E-01 3 Cl- 0.2010037E-03 0.2010037E-03 0.1618880E-24 0.0000000E+00 4 SO4-- 0.1483647E-02 -.1935224E-02 0.6305786E-02 -.2886915E-02 5 HCO3- 0.1307000E-04 0.7291305E-05 0.0000000E+00 0.5778695E-05 6 HS- -.9166023E-03 0.1949785E-02 -.5753303E-02 0.2886915E-02 7 H4SiO4 0.5078239E+00 0.1129423E-06 0.5078238E+00 0.0000000E+00 8 Ca++ 0.7450170E-02 0.3668231E-02 0.3781939E-02 0.0000000E+00 9 Mg++ 0.7911717E+00 0.2041420E-06 0.7911714E+00 0.0000000E+00 10 Fe++ 0.7498309E-01 0.2181830E-04 0.7496127E-01 0.0000000E+00 11 Na+ 0.4294222E-03 0.4294222E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.990167E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 69.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4842E-04 -4.315 0.8721E-03 -3.059 3.597 0.8252E-01 CO2,gas 0.7669E-32 -32.115 0.3375E-30 -30.472 0.1392E-26 0.2311E-28 CH4,gas 0.5779E-05 -5.238 0.9269E-04 -4.033 0.3823 0.1760E-01 H2,gas 0.1152E-01 -1.938 0.2328E-01 -1.633 96.02 28.76 H2S,gas 0.2025E-11 -11.693 0.6903E-10 -10.161 0.2847E-06 0.4680E-08 S2,gas 0.1198E-47 -47.921 0.7684E-46 -46.114 0.3169E-42 0.2971E-44 CO,gas 0.2822E-34 -34.549 0.7904E-33 -33.102 0.3260E-29 0.6995E-31 SO3,gas 0.6594E-81 -81.181 0.5280E-79 -79.277 0.2178E-75 0.1635E-77 SO2,gas 0.9215E-51 -51.035 0.5903E-49 -49.229 0.2435E-45 0.2284E-47 HCl,gas 0.1619E-24 -24.791 0.5902E-23 -23.229 0.2435E-19 0.4013E-21 andradite 0.1261E-02 -2.899 0.6406 -0.193 0.8201 0.1664 brucite 0.3511E-01 -1.455 2.048 0.311 2.621 0.8648 lizardite 0.2520 -0.599 69.84 1.844 89.40 26.83 magnetite 0.2396E-01 -1.620 5.547 0.744 7.101 1.067 troilite-low 0.5525E-03 -3.258 0.4857E-01 -1.314 0.6217E-01 0.1004E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4182E-02 0.4182E-01 0.7411 -1.509 CO2,gas 0.6623E-30 0.6623E-29 1.1811 -29.107 CH4,gas 0.4991E-03 0.4991E-02 1.2337 -2.211 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2437E-32 0.2437E-31 1.0000 -31.613 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1398E-22 0.1398E-21 1.0000 -21.854 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002269 % Solid products produced: Mass = 78.121424 g Volume = 28.937530 cm3 Porosity: -0.4789% V(tot) - V(min): -.13793E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 69.4990000 g log = 1.8420 Original solution: 999.9993000 g Original solution / Rock added: 14.39 (Water/Rock Ratio), log = 1.1580 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.24235E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 69.4990000 g New total amount of reactant added: 70.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4120E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 70.4990000 Water: Moles liquid = 0.5494E+02 kg liquid = 0.9897E+00 Moles total = 0.5536E+02 kg total = 0.9974E+00 Activity = 0.9999 Stoichiometric ionic strength = .4852261E-02 Osmotic coef. = 0.9509 True ionic strength = .1107984E-01 Chg. balance for total moles = -.4120E-13 Max. difference allowed = 0.2019E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17714E-11 -11.7517 0.15692E-11 -11.8043 0.88582E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20377E-03 -3.6909 0.17969E-03 -3.7455 0.88182E+00 -0.0546 4 SO4-- 0.27014E-30 -30.5684 0.17381E-30 -30.7599 0.64341E+00 -0.1915 5 HCO3- 0.86003E-25 -25.0655 0.75868E-25 -25.1199 0.88215E+00 -0.0545 6 HS- 0.14712E-04 -4.8323 0.12974E-04 -4.8869 0.88185E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34692E-02 -2.4598 0.22251E-02 -2.6527 0.64139E+00 -0.1929 9 Mg++ 0.10522E-06 -6.9779 0.67391E-07 -7.1714 0.64045E+00 -0.1935 10 Fe++ 0.18675E-10 -10.7287 0.11964E-10 -10.9221 0.64066E+00 -0.1934 11 Na+ 0.43625E-03 -3.3603 0.38461E-03 -3.4150 0.88163E+00 -0.0547 12 HSiO3- 0.10817E-06 -6.9659 0.95383E-07 -7.0205 0.88182E+00 -0.0546 13 Ca(HSiO3)+ 0.24566E-08 -8.6097 0.21671E-08 -8.6641 0.88218E+00 -0.0544 14 Mg(HSiO3)+ 0.13231E-12 -12.8784 0.11672E-12 -12.9329 0.88218E+00 -0.0544 15 NaHSiO3,aq 0.24794E-08 -8.6057 0.24794E-08 -8.6057 0.10000E+01 0.0000 16 CH4,aq 0.72884E-05 -5.1374 0.72802E-05 -5.1379 0.99888E+00 -0.0005 26 CaCl+ 0.23074E-06 -6.6369 0.20355E-06 -6.6913 0.88218E+00 -0.0544 27 CaCl2,aq 0.16220E-10 -10.7900 0.16220E-10 -10.7900 0.10000E+01 0.0000 28 CaOH+ 0.23544E-03 -3.6281 0.20770E-03 -3.6826 0.88218E+00 -0.0544 30 HCl,aq 0.55300E-16 -16.2573 0.55300E-16 -16.2573 0.10000E+01 0.0000 35 FeCl+ 0.16813E-14 -14.7743 0.14832E-14 -14.8288 0.88218E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42048E-08 -8.3763 0.37094E-08 -8.4307 0.88218E+00 -0.0544 40 HFeO2- 0.22022E-04 -4.6571 0.19419E-04 -4.7118 0.88182E+00 -0.0546 41 FeO+ 0.60490E-18 -18.2183 0.53363E-18 -18.2728 0.88218E+00 -0.0544 43 FeO2- 0.26059E-10 -10.5840 0.22980E-10 -10.6387 0.88182E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77908E-02 -2.1084 0.77820E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.10037E-10 -10.9984 0.88542E-11 -11.0529 0.88218E+00 -0.0544 49 MgOH+ 0.10096E-06 -6.9959 0.89062E-07 -7.0503 0.88218E+00 -0.0544 50 NaCl,aq 0.11517E-07 -7.9386 0.11517E-07 -7.9386 0.10000E+01 0.0000 51 NaOH,aq 0.15369E-05 -5.8133 0.15369E-05 -5.8133 0.10000E+01 0.0000 53 OH- 0.73700E-02 -2.1325 0.64980E-02 -2.1872 0.88169E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4172E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1771414E-11 -.9620953E-02 -.9694327E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999649E+06 0.0000 3 Cl- 0.2037668E-03 0.2040091E-03 0.7230484E+01 8.0588 4 SO4-- 0.2701392E-30 -.1954982E-02 -.1877403E+03 -7.1513 5 HCO3- 0.8600274E-25 0.7288438E-05 0.4445817E+00 -13.3156 6 HS- 0.1471236E-04 0.1969695E-02 0.6512149E+02 6.9174 7 H4SiO4 0.1036664E-08 0.1141381E-06 0.1096701E-01 -8.9844 8 Ca++ 0.3469165E-02 0.3704839E-02 0.1484363E+03 20.9560 9 Mg++ 0.1052242E-06 0.2061907E-06 0.5011348E-02 16.4373 10 Fe++ 0.1867472E-10 0.2204515E-04 0.1230772E+01 12.6865 11 Na+ 0.4362501E-03 0.4378010E-03 0.1006183E+02 8.3894 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1770488E+01 -.9521992E-02 -.1758014E+01 -.2952702E-02 2 H2O 0.5536305E+02 0.5495258E+02 0.3985995E+00 0.1186629E-01 3 Cl- 0.2019106E-03 0.2019106E-03 0.1666564E-24 0.0000000E+00 4 SO4-- 0.1504628E-02 -.1934874E-02 0.6398060E-02 -.2958558E-02 5 HCO3- 0.1307000E-04 0.7213469E-05 0.0000000E+00 0.5856531E-05 6 HS- -.9297911E-03 0.1949435E-02 -.5837784E-02 0.2958558E-02 7 H4SiO4 0.5151308E+00 0.1129641E-06 0.5151307E+00 0.0000000E+00 8 Ca++ 0.7557160E-02 0.3666731E-02 0.3890429E-02 0.0000000E+00 9 Mg++ 0.8025556E+00 0.2040698E-06 0.8025554E+00 0.0000000E+00 10 Fe++ 0.7606200E-01 0.2181839E-04 0.7604018E-01 0.0000000E+00 11 Na+ 0.4332978E-03 0.4332978E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-15 Mass of aqueous solution: 0.990022E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 70.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.4963E-04 -4.304 0.8938E-03 -3.049 3.597 0.8456E-01 CO2,gas 0.7772E-32 -32.109 0.3420E-30 -30.466 0.1377E-26 0.2343E-28 CH4,gas 0.5857E-05 -5.232 0.9394E-04 -4.027 0.3781 0.1785E-01 H2,gas 0.1181E-01 -1.928 0.2386E-01 -1.622 96.02 29.47 H2S,gas 0.2076E-11 -11.683 0.7074E-10 -10.150 0.2847E-06 0.4796E-08 S2,gas 0.1228E-47 -47.911 0.7875E-46 -46.104 0.3170E-42 0.3044E-44 CO,gas 0.2861E-34 -34.543 0.8015E-33 -33.096 0.3226E-29 0.7093E-31 SO3,gas 0.6758E-81 -81.170 0.5411E-79 -79.267 0.2178E-75 0.1675E-77 SO2,gas 0.9444E-51 -51.025 0.6050E-49 -49.218 0.2435E-45 0.2341E-47 HCl,gas 0.1667E-24 -24.778 0.6076E-23 -23.216 0.2446E-19 0.4131E-21 andradite 0.1297E-02 -2.887 0.6590 -0.181 0.8316 0.1712 brucite 0.3569E-01 -1.447 2.082 0.318 2.627 0.8793 lizardite 0.2556 -0.592 70.83 1.850 89.38 27.21 magnetite 0.2430E-01 -1.614 5.624 0.750 7.097 1.082 troilite-low 0.5603E-03 -3.252 0.4925E-01 -1.308 0.6215E-01 0.1019E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4182E-02 0.4182E-01 0.7410 -1.509 CO2,gas 0.6550E-30 0.6550E-29 1.1818 -29.111 CH4,gas 0.4935E-03 0.4935E-02 1.2343 -2.215 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2411E-32 0.2411E-31 1.0000 -31.618 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.244 SO2,gas 0.7959E-49 0.7959E-48 1.0000 -48.099 HCl,gas 0.1404E-22 0.1404E-21 1.0000 -21.852 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002324 % Solid products produced: Mass = 79.249129 g Volume = 29.354872 cm3 Porosity: -0.5318% V(tot) - V(min): -.15527E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 70.4990000 g log = 1.8482 Original solution: 999.9993000 g Original solution / Rock added: 14.18 (Water/Rock Ratio), log = 1.1518 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48052E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 70.4990000 g New total amount of reactant added: 71.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4140E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 71.4990000 Water: Moles liquid = 0.5493E+02 kg liquid = 0.9896E+00 Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999 Stoichiometric ionic strength = .4852849E-02 Osmotic coef. = 0.9509 True ionic strength = .1108096E-01 Chg. balance for total moles = -.4140E-13 Max. difference allowed = 0.2028E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17712E-11 -11.7517 0.15689E-11 -11.8044 0.88582E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20471E-03 -3.6889 0.18052E-03 -3.7435 0.88182E+00 -0.0546 4 SO4-- 0.27022E-30 -30.5683 0.17386E-30 -30.7598 0.64339E+00 -0.1915 5 HCO3- 0.85118E-25 -25.0700 0.75087E-25 -25.1244 0.88215E+00 -0.0545 6 HS- 0.14715E-04 -4.8323 0.12976E-04 -4.8869 0.88185E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34682E-02 -2.4599 0.22244E-02 -2.6528 0.64138E+00 -0.1929 9 Mg++ 0.10520E-06 -6.9780 0.67371E-07 -7.1715 0.64043E+00 -0.1935 10 Fe++ 0.18670E-10 -10.7289 0.11961E-10 -10.9222 0.64064E+00 -0.1934 11 Na+ 0.44022E-03 -3.3563 0.38810E-03 -3.4111 0.88162E+00 -0.0547 12 HSiO3- 0.10818E-06 -6.9658 0.95396E-07 -7.0205 0.88182E+00 -0.0546 13 Ca(HSiO3)+ 0.24562E-08 -8.6097 0.21668E-08 -8.6642 0.88218E+00 -0.0544 14 Mg(HSiO3)+ 0.13229E-12 -12.8785 0.11670E-12 -12.9329 0.88218E+00 -0.0544 15 NaHSiO3,aq 0.25023E-08 -8.6017 0.25023E-08 -8.6017 0.10000E+01 0.0000 16 CH4,aq 0.72125E-05 -5.1419 0.72044E-05 -5.1424 0.99888E+00 -0.0005 26 CaCl+ 0.23174E-06 -6.6350 0.20444E-06 -6.6894 0.88218E+00 -0.0544 27 CaCl2,aq 0.16366E-10 -10.7861 0.16366E-10 -10.7861 0.10000E+01 0.0000 28 CaOH+ 0.23541E-03 -3.6282 0.20767E-03 -3.6826 0.88218E+00 -0.0544 30 HCl,aq 0.55548E-16 -16.2553 0.55548E-16 -16.2553 0.10000E+01 0.0000 35 FeCl+ 0.16887E-14 -14.7725 0.14897E-14 -14.8269 0.88218E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42042E-08 -8.3763 0.37088E-08 -8.4308 0.88218E+00 -0.0544 40 HFeO2- 0.22025E-04 -4.6571 0.19422E-04 -4.7117 0.88182E+00 -0.0546 41 FeO+ 0.60482E-18 -18.2184 0.53355E-18 -18.2728 0.88218E+00 -0.0544 43 FeO2- 0.26063E-10 -10.5840 0.22983E-10 -10.6386 0.88182E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77908E-02 -2.1084 0.77821E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.10080E-10 -10.9965 0.88927E-11 -11.0510 0.88218E+00 -0.0544 49 MgOH+ 0.10094E-06 -6.9959 0.89049E-07 -7.0504 0.88218E+00 -0.0544 50 NaCl,aq 0.11676E-07 -7.9327 0.11676E-07 -7.9327 0.10000E+01 0.0000 51 NaOH,aq 0.15511E-05 -5.8094 0.15511E-05 -5.8094 0.10000E+01 0.0000 53 OH- 0.73711E-02 -2.1325 0.64990E-02 -2.1872 0.88169E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4143E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1771165E-11 -.9622059E-02 -.9695440E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999648E+06 0.0000 3 Cl- 0.2047121E-03 0.2049555E-03 0.7264027E+01 8.0609 4 SO4-- 0.2702165E-30 -.1954917E-02 -.1877340E+03 -7.1510 5 HCO3- 0.8511817E-25 0.7212544E-05 0.4399523E+00 -13.3200 6 HS- 0.1471454E-04 0.1969632E-02 0.6511938E+02 6.9175 7 H4SiO4 0.1036664E-08 0.1141768E-06 0.1097074E-01 -8.9844 8 Ca++ 0.3468225E-02 0.3703867E-02 0.1483974E+03 20.9560 9 Mg++ 0.1051957E-06 0.2061480E-06 0.5010311E-02 16.4373 10 Fe++ 0.1866968E-10 0.2204848E-04 0.1230958E+01 12.6865 11 Na+ 0.4402165E-03 0.4417818E-03 0.1015331E+02 8.3933 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1795602E+01 -.9521688E-02 -.1783056E+01 -.3024267E-02 2 H2O 0.5536100E+02 0.5494451E+02 0.4043339E+00 0.1215383E-01 3 Cl- 0.2028176E-03 0.2028176E-03 0.1714610E-24 0.0000000E+00 4 SO4-- 0.1525609E-02 -.1934524E-02 0.6490333E-02 -.3030200E-02 5 HCO3- 0.1307000E-04 0.7137307E-05 0.0000000E+00 0.5932693E-05 6 HS- -.9429798E-03 0.1949086E-02 -.5922265E-02 0.3030200E-02 7 H4SiO4 0.5224378E+00 0.1129858E-06 0.5224377E+00 0.0000000E+00 8 Ca++ 0.7664150E-02 0.3665231E-02 0.3998920E-02 0.0000000E+00 9 Mg++ 0.8139395E+00 0.2039976E-06 0.8139393E+00 0.0000000E+00 10 Fe++ 0.7714091E-01 0.2181849E-04 0.7711909E-01 0.0000000E+00 11 Na+ 0.4371734E-03 0.4371734E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.989877E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 71.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5083E-04 -4.294 0.9155E-03 -3.038 3.598 0.8661E-01 CO2,gas 0.7873E-32 -32.104 0.3465E-30 -30.460 0.1362E-26 0.2375E-28 CH4,gas 0.5933E-05 -5.227 0.9516E-04 -4.022 0.3740 0.1809E-01 H2,gas 0.1210E-01 -1.917 0.2444E-01 -1.612 96.03 30.18 H2S,gas 0.2126E-11 -11.672 0.7245E-10 -10.140 0.2847E-06 0.4912E-08 S2,gas 0.1258E-47 -47.900 0.8066E-46 -46.093 0.3170E-42 0.3118E-44 CO,gas 0.2900E-34 -34.538 0.8123E-33 -33.090 0.3192E-29 0.7189E-31 SO3,gas 0.6922E-81 -81.160 0.5542E-79 -79.256 0.2178E-75 0.1716E-77 SO2,gas 0.9673E-51 -51.014 0.6196E-49 -49.208 0.2435E-45 0.2398E-47 HCl,gas 0.1715E-24 -24.766 0.6251E-23 -23.204 0.2457E-19 0.4250E-21 andradite 0.1333E-02 -2.875 0.6774 -0.169 0.8428 0.1760 brucite 0.3628E-01 -1.440 2.116 0.326 2.633 0.8937 lizardite 0.2592 -0.586 71.83 1.856 89.37 27.60 magnetite 0.2463E-01 -1.609 5.701 0.756 7.093 1.096 troilite-low 0.5681E-03 -3.246 0.4994E-01 -1.302 0.6213E-01 0.1033E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4182E-02 0.4182E-01 0.7410 -1.509 CO2,gas 0.6478E-30 0.6478E-29 1.1825 -29.116 CH4,gas 0.4881E-03 0.4881E-02 1.2350 -2.220 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2386E-32 0.2386E-31 1.0000 -31.622 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1411E-22 0.1411E-21 1.0000 -21.851 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002378 % Solid products produced: Mass = 80.376834 g Volume = 29.772214 cm3 Porosity: -0.5832% V(tot) - V(min): -.17261E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 71.4990000 g log = 1.8543 Original solution: 999.9993000 g Original solution / Rock added: 13.99 (Water/Rock Ratio), log = 1.1457 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 71.4990000 g New total amount of reactant added: 72.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4137E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 72.4990000 Water: Moles liquid = 0.5492E+02 kg liquid = 0.9894E+00 Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999 Stoichiometric ionic strength = .4853437E-02 Osmotic coef. = 0.9509 True ionic strength = .1108207E-01 Chg. balance for total moles = -.4137E-13 Max. difference allowed = 0.2037E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17709E-11 -11.7518 0.15687E-11 -11.8045 0.88581E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20566E-03 -3.6869 0.18135E-03 -3.7415 0.88181E+00 -0.0546 4 SO4-- 0.27029E-30 -30.5682 0.17390E-30 -30.7597 0.64338E+00 -0.1915 5 HCO3- 0.84252E-25 -25.0744 0.74323E-25 -25.1289 0.88215E+00 -0.0545 6 HS- 0.14717E-04 -4.8322 0.12978E-04 -4.8868 0.88184E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34673E-02 -2.4600 0.22238E-02 -2.6529 0.64136E+00 -0.1929 9 Mg++ 0.10517E-06 -6.9781 0.67351E-07 -7.1717 0.64042E+00 -0.1935 10 Fe++ 0.18665E-10 -10.7290 0.11957E-10 -10.9224 0.64063E+00 -0.1934 11 Na+ 0.44418E-03 -3.3524 0.39160E-03 -3.4072 0.88162E+00 -0.0547 12 HSiO3- 0.10820E-06 -6.9658 0.95410E-07 -7.0204 0.88181E+00 -0.0546 13 Ca(HSiO3)+ 0.24559E-08 -8.6098 0.21665E-08 -8.6642 0.88217E+00 -0.0544 14 Mg(HSiO3)+ 0.13227E-12 -12.8785 0.11668E-12 -12.9330 0.88217E+00 -0.0544 15 NaHSiO3,aq 0.25252E-08 -8.5977 0.25252E-08 -8.5977 0.10000E+01 0.0000 16 CH4,aq 0.71383E-05 -5.1464 0.71302E-05 -5.1469 0.99888E+00 -0.0005 26 CaCl+ 0.23275E-06 -6.6331 0.20532E-06 -6.6876 0.88217E+00 -0.0544 27 CaCl2,aq 0.16512E-10 -10.7822 0.16512E-10 -10.7822 0.10000E+01 0.0000 28 CaOH+ 0.23537E-03 -3.6282 0.20764E-03 -3.6827 0.88217E+00 -0.0544 30 HCl,aq 0.55796E-16 -16.2534 0.55796E-16 -16.2534 0.10000E+01 0.0000 35 FeCl+ 0.16960E-14 -14.7706 0.14961E-14 -14.8250 0.88217E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42036E-08 -8.3764 0.37083E-08 -8.4308 0.88217E+00 -0.0544 40 HFeO2- 0.22028E-04 -4.6570 0.19425E-04 -4.7116 0.88181E+00 -0.0546 41 FeO+ 0.60473E-18 -18.2184 0.53348E-18 -18.2729 0.88217E+00 -0.0544 43 FeO2- 0.26067E-10 -10.5839 0.22986E-10 -10.6385 0.88181E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77909E-02 -2.1084 0.77821E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.10124E-10 -10.9946 0.89311E-11 -11.0491 0.88217E+00 -0.0544 49 MgOH+ 0.10093E-06 -6.9960 0.89036E-07 -7.0504 0.88217E+00 -0.0544 50 NaCl,aq 0.11835E-07 -7.9268 0.11835E-07 -7.9268 0.10000E+01 0.0000 51 NaOH,aq 0.15653E-05 -5.8054 0.15653E-05 -5.8054 0.10000E+01 0.0000 53 OH- 0.73722E-02 -2.1324 0.64999E-02 -2.1871 0.88168E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4172E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1770916E-11 -.9623165E-02 -.9696554E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999647E+06 0.0000 3 Cl- 0.2056576E-03 0.2059023E-03 0.7297580E+01 8.0630 4 SO4-- 0.2702939E-30 -.1954853E-02 -.1877278E+03 -7.1508 5 HCO3- 0.8425246E-25 0.7138263E-05 0.4354212E+00 -13.3244 6 HS- 0.1471672E-04 0.1969570E-02 0.6511733E+02 6.9177 7 H4SiO4 0.1036664E-08 0.1142156E-06 0.1097446E-01 -8.9844 8 Ca++ 0.3467286E-02 0.3702895E-02 0.1483584E+03 20.9560 9 Mg++ 0.1051671E-06 0.2061053E-06 0.5009273E-02 16.4373 10 Fe++ 0.1866465E-10 0.2205182E-04 0.1231145E+01 12.6865 11 Na+ 0.4441841E-03 0.4457638E-03 0.1024483E+02 8.3973 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1820716E+01 -.9521383E-02 -.1808099E+01 -.3095833E-02 2 H2O 0.5535895E+02 0.5493644E+02 0.4100683E+00 0.1244138E-01 3 Cl- 0.2037245E-03 0.2037245E-03 0.1763018E-24 0.0000000E+00 4 SO4-- 0.1546590E-02 -.1934177E-02 0.6582606E-02 -.3101840E-02 5 HCO3- 0.1307000E-04 0.7062763E-05 0.0000000E+00 0.6007237E-05 6 HS- -.9561685E-03 0.1948738E-02 -.6006747E-02 0.3101840E-02 7 H4SiO4 0.5297447E+00 0.1130076E-06 0.5297446E+00 0.0000000E+00 8 Ca++ 0.7771140E-02 0.3663730E-02 0.4107410E-02 0.0000000E+00 9 Mg++ 0.8253234E+00 0.2039254E-06 0.8253232E+00 0.0000000E+00 10 Fe++ 0.7821982E-01 0.2181858E-04 0.7819800E-01 0.0000000E+00 11 Na+ 0.4410490E-03 0.4410490E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.989731E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 72.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5204E-04 -4.284 0.9372E-03 -3.028 3.598 0.8865E-01 CO2,gas 0.7971E-32 -32.098 0.3508E-30 -30.455 0.1347E-26 0.2406E-28 CH4,gas 0.6007E-05 -5.221 0.9636E-04 -4.016 0.3699 0.1833E-01 H2,gas 0.1238E-01 -1.907 0.2501E-01 -1.602 96.03 30.90 H2S,gas 0.2176E-11 -11.662 0.7417E-10 -10.130 0.2847E-06 0.5028E-08 S2,gas 0.1288E-47 -47.890 0.8256E-46 -46.083 0.3170E-42 0.3192E-44 CO,gas 0.2938E-34 -34.532 0.8230E-33 -33.085 0.3159E-29 0.7283E-31 SO3,gas 0.7085E-81 -81.150 0.5673E-79 -79.246 0.2178E-75 0.1756E-77 SO2,gas 0.9901E-51 -51.004 0.6343E-49 -49.198 0.2435E-45 0.2454E-47 HCl,gas 0.1763E-24 -24.754 0.6428E-23 -23.192 0.2468E-19 0.4370E-21 andradite 0.1369E-02 -2.864 0.6958 -0.158 0.8537 0.1808 brucite 0.3687E-01 -1.433 2.150 0.333 2.638 0.9081 lizardite 0.2628 -0.580 72.83 1.862 89.36 27.98 magnetite 0.2496E-01 -1.603 5.779 0.762 7.090 1.111 troilite-low 0.5759E-03 -3.240 0.5062E-01 -1.296 0.6211E-01 0.1047E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4183E-02 0.4183E-01 0.7409 -1.509 CO2,gas 0.6407E-30 0.6407E-29 1.1831 -29.120 CH4,gas 0.4828E-03 0.4828E-02 1.2357 -2.224 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2362E-32 0.2362E-31 1.0000 -31.627 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1417E-22 0.1417E-21 1.0000 -21.849 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002432 % Solid products produced: Mass = 81.504540 g Volume = 30.189556 cm3 Porosity: -0.6332% V(tot) - V(min): -.18996E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 72.4990000 g log = 1.8603 Original solution: 999.9993000 g Original solution / Rock added: 13.79 (Water/Rock Ratio), log = 1.1397 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.24235E-10 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 72.4990000 g New total amount of reactant added: 73.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4157E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 73.4990000 Water: Moles liquid = 0.5491E+02 kg liquid = 0.9893E+00 Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999 Stoichiometric ionic strength = .4854023E-02 Osmotic coef. = 0.9509 True ionic strength = .1108319E-01 Chg. balance for total moles = -.4157E-13 Max. difference allowed = 0.2046E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17707E-11 -11.7519 0.15685E-11 -11.8045 0.88581E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20660E-03 -3.6849 0.18218E-03 -3.7395 0.88181E+00 -0.0546 4 SO4-- 0.27037E-30 -30.5680 0.17395E-30 -30.7596 0.64337E+00 -0.1915 5 HCO3- 0.83405E-25 -25.0788 0.73575E-25 -25.1333 0.88214E+00 -0.0545 6 HS- 0.14719E-04 -4.8321 0.12980E-04 -4.8867 0.88184E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34663E-02 -2.4601 0.22231E-02 -2.6530 0.64135E+00 -0.1929 9 Mg++ 0.10514E-06 -6.9782 0.67332E-07 -7.1718 0.64041E+00 -0.1935 10 Fe++ 0.18660E-10 -10.7291 0.11954E-10 -10.9225 0.64062E+00 -0.1934 11 Na+ 0.44815E-03 -3.3486 0.39510E-03 -3.4033 0.88161E+00 -0.0547 12 HSiO3- 0.10821E-06 -6.9657 0.95424E-07 -7.0203 0.88181E+00 -0.0546 13 Ca(HSiO3)+ 0.24555E-08 -8.6099 0.21662E-08 -8.6643 0.88217E+00 -0.0544 14 Mg(HSiO3)+ 0.13225E-12 -12.8786 0.11667E-12 -12.9330 0.88217E+00 -0.0544 15 NaHSiO3,aq 0.25481E-08 -8.5938 0.25481E-08 -8.5938 0.10000E+01 0.0000 16 CH4,aq 0.70655E-05 -5.1509 0.70576E-05 -5.1513 0.99888E+00 -0.0005 26 CaCl+ 0.23375E-06 -6.6313 0.20621E-06 -6.6857 0.88217E+00 -0.0544 27 CaCl2,aq 0.16660E-10 -10.7783 0.16660E-10 -10.7783 0.10000E+01 0.0000 28 CaOH+ 0.23534E-03 -3.6283 0.20761E-03 -3.6828 0.88217E+00 -0.0544 30 HCl,aq 0.56045E-16 -16.2515 0.56045E-16 -16.2515 0.10000E+01 0.0000 35 FeCl+ 0.17033E-14 -14.7687 0.15026E-14 -14.8232 0.88217E+00 -0.0544 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42030E-08 -8.3764 0.37078E-08 -8.4309 0.88217E+00 -0.0544 40 HFeO2- 0.22032E-04 -4.6570 0.19428E-04 -4.7116 0.88181E+00 -0.0546 41 FeO+ 0.60465E-18 -18.2185 0.53340E-18 -18.2729 0.88217E+00 -0.0544 43 FeO2- 0.26071E-10 -10.5838 0.22989E-10 -10.6385 0.88181E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77909E-02 -2.1084 0.77821E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.10168E-10 -10.9928 0.89695E-11 -11.0472 0.88217E+00 -0.0544 49 MgOH+ 0.10091E-06 -6.9960 0.89023E-07 -7.0505 0.88217E+00 -0.0544 50 NaCl,aq 0.11996E-07 -7.9210 0.11996E-07 -7.9210 0.10000E+01 0.0000 51 NaOH,aq 0.15795E-05 -5.8015 0.15795E-05 -5.8015 0.10000E+01 0.0000 53 OH- 0.73733E-02 -2.1323 0.65009E-02 -2.1870 0.88168E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4163E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1770667E-11 -.9624272E-02 -.9697668E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999646E+06 0.0000 3 Cl- 0.2066035E-03 0.2068493E-03 0.7331143E+01 8.0650 4 SO4-- 0.2703715E-30 -.1954790E-02 -.1877218E+03 -7.1505 5 HCO3- 0.8340500E-25 0.7065543E-05 0.4309854E+00 -13.3287 6 HS- 0.1471890E-04 0.1969509E-02 0.6511532E+02 6.9178 7 H4SiO4 0.1036664E-08 0.1142544E-06 0.1097819E-01 -8.9844 8 Ca++ 0.3466346E-02 0.3701923E-02 0.1483195E+03 20.9560 9 Mg++ 0.1051385E-06 0.2060627E-06 0.5008235E-02 16.4373 10 Fe++ 0.1865961E-10 0.2205516E-04 0.1231331E+01 12.6866 11 Na+ 0.4481528E-03 0.4497469E-03 0.1033637E+02 8.4012 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1845830E+01 -.9521079E-02 -.1833141E+01 -.3167399E-02 2 H2O 0.5535690E+02 0.5492837E+02 0.4158027E+00 0.1272892E-01 3 Cl- 0.2046314E-03 0.2046314E-03 0.1811789E-24 0.0000000E+00 4 SO4-- 0.1567570E-02 -.1933830E-02 0.6674880E-02 -.3173479E-02 5 HCO3- 0.1307000E-04 0.6989785E-05 0.0000000E+00 0.6080215E-05 6 HS- -.9693572E-03 0.1948392E-02 -.6091228E-02 0.3173479E-02 7 H4SiO4 0.5370516E+00 0.1130294E-06 0.5370515E+00 0.0000000E+00 8 Ca++ 0.7878130E-02 0.3662231E-02 0.4215900E-02 0.0000000E+00 9 Mg++ 0.8367074E+00 0.2038532E-06 0.8367072E+00 0.0000000E+00 10 Fe++ 0.7929873E-01 0.2181868E-04 0.7927691E-01 0.0000000E+00 11 Na+ 0.4449247E-03 0.4449247E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2220E-15 Mass of aqueous solution: 0.989586E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 73.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5324E-04 -4.274 0.9589E-03 -3.018 3.598 0.9070E-01 CO2,gas 0.8068E-32 -32.093 0.3551E-30 -30.450 0.1332E-26 0.2437E-28 CH4,gas 0.6080E-05 -5.216 0.9753E-04 -4.011 0.3660 0.1856E-01 H2,gas 0.1267E-01 -1.897 0.2559E-01 -1.592 96.04 31.61 H2S,gas 0.2227E-11 -11.652 0.7588E-10 -10.120 0.2847E-06 0.5144E-08 S2,gas 0.1317E-47 -47.880 0.8447E-46 -46.073 0.3170E-42 0.3266E-44 CO,gas 0.2975E-34 -34.526 0.8334E-33 -33.079 0.3127E-29 0.7376E-31 SO3,gas 0.7249E-81 -81.140 0.5804E-79 -79.236 0.2178E-75 0.1797E-77 SO2,gas 0.1013E-50 -50.994 0.6489E-49 -49.188 0.2435E-45 0.2511E-47 HCl,gas 0.1812E-24 -24.742 0.6606E-23 -23.180 0.2479E-19 0.4491E-21 andradite 0.1405E-02 -2.852 0.7141 -0.146 0.8642 0.1855 brucite 0.3745E-01 -1.427 2.185 0.339 2.644 0.9226 lizardite 0.2664 -0.574 73.83 1.868 89.34 28.36 magnetite 0.2529E-01 -1.597 5.856 0.768 7.086 1.126 troilite-low 0.5837E-03 -3.234 0.5131E-01 -1.290 0.6209E-01 0.1061E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4183E-02 0.4183E-01 0.7409 -1.509 CO2,gas 0.6338E-30 0.6338E-29 1.1837 -29.125 CH4,gas 0.4777E-03 0.4777E-02 1.2364 -2.229 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2338E-32 0.2338E-31 1.0000 -31.631 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1423E-22 0.1423E-21 1.0000 -21.847 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002485 % Solid products produced: Mass = 82.632245 g Volume = 30.606898 cm3 Porosity: -0.6819% V(tot) - V(min): -.20730E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 73.4990000 g log = 1.8663 Original solution: 999.9993000 g Original solution / Rock added: 13.61 (Water/Rock Ratio), log = 1.1337 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 73.4990000 g New total amount of reactant added: 74.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4176E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 74.4990000 Water: Moles liquid = 0.5491E+02 kg liquid = 0.9891E+00 Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999 Stoichiometric ionic strength = .4854609E-02 Osmotic coef. = 0.9508 True ionic strength = .1108431E-01 Chg. balance for total moles = -.4176E-13 Max. difference allowed = 0.2055E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17704E-11 -11.7519 0.15682E-11 -11.8046 0.88580E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20755E-03 -3.6829 0.18302E-03 -3.7375 0.88181E+00 -0.0546 4 SO4-- 0.27045E-30 -30.5679 0.17400E-30 -30.7595 0.64336E+00 -0.1915 5 HCO3- 0.82575E-25 -25.0832 0.72843E-25 -25.1376 0.88214E+00 -0.0545 6 HS- 0.14721E-04 -4.8321 0.12982E-04 -4.8867 0.88183E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34654E-02 -2.4602 0.22225E-02 -2.6532 0.64134E+00 -0.1929 9 Mg++ 0.10511E-06 -6.9784 0.67312E-07 -7.1719 0.64040E+00 -0.1935 10 Fe++ 0.18655E-10 -10.7292 0.11950E-10 -10.9226 0.64061E+00 -0.1934 11 Na+ 0.45212E-03 -3.3447 0.39860E-03 -3.3995 0.88161E+00 -0.0547 12 HSiO3- 0.10823E-06 -6.9657 0.95438E-07 -7.0203 0.88181E+00 -0.0546 13 Ca(HSiO3)+ 0.24552E-08 -8.6099 0.21659E-08 -8.6644 0.88216E+00 -0.0545 14 Mg(HSiO3)+ 0.13223E-12 -12.8787 0.11665E-12 -12.9331 0.88216E+00 -0.0545 15 NaHSiO3,aq 0.25710E-08 -8.5899 0.25710E-08 -8.5899 0.10000E+01 0.0000 16 CH4,aq 0.69943E-05 -5.1553 0.69865E-05 -5.1557 0.99888E+00 -0.0005 26 CaCl+ 0.23475E-06 -6.6294 0.20709E-06 -6.6838 0.88216E+00 -0.0545 27 CaCl2,aq 0.16808E-10 -10.7745 0.16808E-10 -10.7745 0.10000E+01 0.0000 28 CaOH+ 0.23531E-03 -3.6284 0.20758E-03 -3.6828 0.88216E+00 -0.0545 30 HCl,aq 0.56293E-16 -16.2495 0.56293E-16 -16.2495 0.10000E+01 0.0000 35 FeCl+ 0.17106E-14 -14.7669 0.15090E-14 -14.8213 0.88216E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42024E-08 -8.3765 0.37072E-08 -8.4310 0.88216E+00 -0.0545 40 HFeO2- 0.22035E-04 -4.6569 0.19431E-04 -4.7115 0.88181E+00 -0.0546 41 FeO+ 0.60456E-18 -18.2186 0.53332E-18 -18.2730 0.88216E+00 -0.0545 43 FeO2- 0.26075E-10 -10.5838 0.22993E-10 -10.6384 0.88181E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77909E-02 -2.1084 0.77822E-02 -2.1089 0.99888E+00 -0.0005 48 MgCl+ 0.10211E-10 -10.9909 0.90079E-11 -11.0454 0.88216E+00 -0.0545 49 MgOH+ 0.10090E-06 -6.9961 0.89010E-07 -7.0506 0.88216E+00 -0.0545 50 NaCl,aq 0.12158E-07 -7.9152 0.12158E-07 -7.9152 0.10000E+01 0.0000 51 NaOH,aq 0.15938E-05 -5.7976 0.15938E-05 -5.7976 0.10000E+01 0.0000 53 OH- 0.73744E-02 -2.1323 0.65018E-02 -2.1870 0.88167E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99888E+00 -0.0005 Charge balance for all species = -.4271E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1770418E-11 -.9625379E-02 -.9698782E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999646E+06 0.0000 3 Cl- 0.2075496E-03 0.2077965E-03 0.7364716E+01 8.0671 4 SO4-- 0.2704493E-30 -.1954728E-02 -.1877158E+03 -7.1503 5 HCO3- 0.8257519E-25 0.6994335E-05 0.4266418E+00 -13.3330 6 HS- 0.1472109E-04 0.1969450E-02 0.6511335E+02 6.9179 7 H4SiO4 0.1036664E-08 0.1142932E-06 0.1098192E-01 -8.9844 8 Ca++ 0.3465405E-02 0.3700951E-02 0.1482805E+03 20.9560 9 Mg++ 0.1051100E-06 0.2060200E-06 0.5007197E-02 16.4373 10 Fe++ 0.1865457E-10 0.2205850E-04 0.1231517E+01 12.6866 11 Na+ 0.4521228E-03 0.4537312E-03 0.1042794E+02 8.4051 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1870944E+01 -.9520774E-02 -.1858184E+01 -.3238965E-02 2 H2O 0.5535485E+02 0.5492029E+02 0.4215371E+00 0.1301646E-01 3 Cl- 0.2055383E-03 0.2055383E-03 0.1860922E-24 0.0000000E+00 4 SO4-- 0.1588551E-02 -.1933485E-02 0.6767153E-02 -.3245117E-02 5 HCO3- 0.1307000E-04 0.6918323E-05 0.0000000E+00 0.6151677E-05 6 HS- -.9825459E-03 0.1948046E-02 -.6175709E-02 0.3245117E-02 7 H4SiO4 0.5443585E+00 0.1130511E-06 0.5443584E+00 0.0000000E+00 8 Ca++ 0.7985120E-02 0.3660731E-02 0.4324389E-02 0.0000000E+00 9 Mg++ 0.8480913E+00 0.2037810E-06 0.8480911E+00 0.0000000E+00 10 Fe++ 0.8037764E-01 0.2181878E-04 0.8035582E-01 0.0000000E+00 11 Na+ 0.4488003E-03 0.4488003E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5551E-15 Mass of aqueous solution: 0.989441E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 74.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5445E-04 -4.264 0.9807E-03 -3.008 3.599 0.9274E-01 CO2,gas 0.8163E-32 -32.088 0.3592E-30 -30.445 0.1318E-26 0.2467E-28 CH4,gas 0.6152E-05 -5.211 0.9867E-04 -4.006 0.3621 0.1879E-01 H2,gas 0.1296E-01 -1.888 0.2617E-01 -1.582 96.04 32.33 H2S,gas 0.2277E-11 -11.643 0.7760E-10 -10.110 0.2848E-06 0.5261E-08 S2,gas 0.1347E-47 -47.871 0.8638E-46 -46.064 0.3170E-42 0.3339E-44 CO,gas 0.3012E-34 -34.521 0.8436E-33 -33.074 0.3096E-29 0.7466E-31 SO3,gas 0.7412E-81 -81.130 0.5935E-79 -79.227 0.2178E-75 0.1837E-77 SO2,gas 0.1036E-50 -50.985 0.6636E-49 -49.178 0.2435E-45 0.2568E-47 HCl,gas 0.1861E-24 -24.730 0.6785E-23 -23.168 0.2490E-19 0.4613E-21 andradite 0.1441E-02 -2.841 0.7325 -0.135 0.8746 0.1903 brucite 0.3804E-01 -1.420 2.219 0.346 2.649 0.9370 lizardite 0.2700 -0.569 74.82 1.874 89.33 28.75 magnetite 0.2563E-01 -1.591 5.933 0.773 7.083 1.141 troilite-low 0.5914E-03 -3.228 0.5199E-01 -1.284 0.6207E-01 0.1075E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4183E-02 0.4183E-01 0.7408 -1.509 CO2,gas 0.6271E-30 0.6271E-29 1.1844 -29.129 CH4,gas 0.4726E-03 0.4726E-02 1.2370 -2.233 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2314E-32 0.2314E-31 1.0000 -31.636 SO3,gas 0.5695E-79 0.5695E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1430E-22 0.1430E-21 1.0000 -21.845 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002539 % Solid products produced: Mass = 83.759950 g Volume = 31.024240 cm3 Porosity: -0.7294% V(tot) - V(min): -.22464E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 74.4990000 g log = 1.8722 Original solution: 999.9993000 g Original solution / Rock added: 13.42 (Water/Rock Ratio), log = 1.1278 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 74.4990000 g New total amount of reactant added: 75.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4173E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 75.4990000 Water: Moles liquid = 0.5490E+02 kg liquid = 0.9890E+00 Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999 Stoichiometric ionic strength = .4855194E-02 Osmotic coef. = 0.9508 True ionic strength = .1108542E-01 Chg. balance for total moles = -.4173E-13 Max. difference allowed = 0.2064E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17702E-11 -11.7520 0.15680E-11 -11.8046 0.88580E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20850E-03 -3.6809 0.18385E-03 -3.7355 0.88180E+00 -0.0546 4 SO4-- 0.27053E-30 -30.5678 0.17404E-30 -30.7593 0.64335E+00 -0.1916 5 HCO3- 0.81762E-25 -25.0874 0.72125E-25 -25.1419 0.88213E+00 -0.0545 6 HS- 0.14723E-04 -4.8320 0.12983E-04 -4.8866 0.88183E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34645E-02 -2.4604 0.22219E-02 -2.6533 0.64133E+00 -0.1929 9 Mg++ 0.10508E-06 -6.9785 0.67293E-07 -7.1720 0.64039E+00 -0.1936 10 Fe++ 0.18650E-10 -10.7293 0.11947E-10 -10.9227 0.64060E+00 -0.1934 11 Na+ 0.45609E-03 -3.3409 0.40209E-03 -3.3957 0.88161E+00 -0.0547 12 HSiO3- 0.10825E-06 -6.9656 0.95452E-07 -7.0202 0.88180E+00 -0.0546 13 Ca(HSiO3)+ 0.24549E-08 -8.6100 0.21656E-08 -8.6644 0.88216E+00 -0.0545 14 Mg(HSiO3)+ 0.13221E-12 -12.8787 0.11663E-12 -12.9332 0.88216E+00 -0.0545 15 NaHSiO3,aq 0.25940E-08 -8.5860 0.25940E-08 -8.5860 0.10000E+01 0.0000 16 CH4,aq 0.69246E-05 -5.1596 0.69168E-05 -5.1601 0.99887E+00 -0.0005 26 CaCl+ 0.23575E-06 -6.6275 0.20797E-06 -6.6820 0.88216E+00 -0.0545 27 CaCl2,aq 0.16956E-10 -10.7707 0.16956E-10 -10.7707 0.10000E+01 0.0000 28 CaOH+ 0.23528E-03 -3.6284 0.20755E-03 -3.6829 0.88216E+00 -0.0545 30 HCl,aq 0.56541E-16 -16.2476 0.56541E-16 -16.2476 0.10000E+01 0.0000 35 FeCl+ 0.17179E-14 -14.7650 0.15154E-14 -14.8195 0.88216E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42018E-08 -8.3766 0.37067E-08 -8.4310 0.88216E+00 -0.0545 40 HFeO2- 0.22038E-04 -4.6568 0.19433E-04 -4.7114 0.88180E+00 -0.0546 41 FeO+ 0.60448E-18 -18.2186 0.53324E-18 -18.2731 0.88216E+00 -0.0545 43 FeO2- 0.26079E-10 -10.5837 0.22996E-10 -10.6383 0.88180E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77910E-02 -2.1084 0.77822E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10255E-10 -10.9891 0.90463E-11 -11.0435 0.88216E+00 -0.0545 49 MgOH+ 0.10089E-06 -6.9962 0.88997E-07 -7.0506 0.88216E+00 -0.0545 50 NaCl,aq 0.12320E-07 -7.9094 0.12320E-07 -7.9094 0.10000E+01 0.0000 51 NaOH,aq 0.16080E-05 -5.7937 0.16080E-05 -5.7937 0.10000E+01 0.0000 53 OH- 0.73755E-02 -2.1322 0.65027E-02 -2.1869 0.88167E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4228E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1770168E-11 -.9626486E-02 -.9699897E+01 0.0000 2 H2O 0.1000000E+01 0.5552370E+02 0.9999645E+06 0.0000 3 Cl- 0.2084960E-03 0.2087441E-03 0.7398299E+01 8.0691 4 SO4-- 0.2705273E-30 -.1954668E-02 -.1877100E+03 -7.1500 5 HCO3- 0.8176249E-25 0.6924589E-05 0.4223874E+00 -13.3373 6 HS- 0.1472327E-04 0.1969392E-02 0.6511142E+02 6.9180 7 H4SiO4 0.1036664E-08 0.1143321E-06 0.1098565E-01 -8.9844 8 Ca++ 0.3464465E-02 0.3699979E-02 0.1482415E+03 20.9560 9 Mg++ 0.1050814E-06 0.2059773E-06 0.5006159E-02 16.4373 10 Fe++ 0.1864953E-10 0.2206184E-04 0.1231704E+01 12.6866 11 Na+ 0.4560938E-03 0.4577167E-03 0.1051954E+02 8.4090 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1896058E+01 -.9520470E-02 -.1883227E+01 -.3310532E-02 2 H2O 0.5535280E+02 0.5491222E+02 0.4272715E+00 0.1330400E-01 3 Cl- 0.2064452E-03 0.2064452E-03 0.1910417E-24 0.0000000E+00 4 SO4-- 0.1609532E-02 -.1933141E-02 0.6859427E-02 -.3316753E-02 5 HCO3- 0.1307000E-04 0.6848329E-05 0.0000000E+00 0.6221671E-05 6 HS- -.9957346E-03 0.1947703E-02 -.6260191E-02 0.3316753E-02 7 H4SiO4 0.5516655E+00 0.1130729E-06 0.5516653E+00 0.0000000E+00 8 Ca++ 0.8092110E-02 0.3659231E-02 0.4432879E-02 0.0000000E+00 9 Mg++ 0.8594752E+00 0.2037088E-06 0.8594750E+00 0.0000000E+00 10 Fe++ 0.8145655E-01 0.2181887E-04 0.8143473E-01 0.0000000E+00 11 Na+ 0.4526759E-03 0.4526759E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5551E-16 Mass of aqueous solution: 0.989295E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 75.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5566E-04 -4.254 0.1002E-02 -2.999 3.599 0.9479E-01 CO2,gas 0.8255E-32 -32.083 0.3633E-30 -30.440 0.1304E-26 0.2496E-28 CH4,gas 0.6222E-05 -5.206 0.9980E-04 -4.001 0.3583 0.1901E-01 H2,gas 0.1324E-01 -1.878 0.2675E-01 -1.573 96.04 33.04 H2S,gas 0.2327E-11 -11.633 0.7931E-10 -10.101 0.2848E-06 0.5377E-08 S2,gas 0.1377E-47 -47.861 0.8828E-46 -46.054 0.3170E-42 0.3413E-44 CO,gas 0.3048E-34 -34.516 0.8537E-33 -33.069 0.3065E-29 0.7555E-31 SO3,gas 0.7576E-81 -81.121 0.6066E-79 -79.217 0.2178E-75 0.1878E-77 SO2,gas 0.1059E-50 -50.975 0.6782E-49 -49.169 0.2435E-45 0.2624E-47 HCl,gas 0.1910E-24 -24.719 0.6965E-23 -23.157 0.2501E-19 0.4736E-21 andradite 0.1478E-02 -2.830 0.7509 -0.124 0.8846 0.1951 brucite 0.3863E-01 -1.413 2.253 0.353 2.654 0.9515 lizardite 0.2736 -0.563 75.82 1.880 89.32 29.13 magnetite 0.2596E-01 -1.586 6.010 0.779 7.080 1.156 troilite-low 0.5992E-03 -3.222 0.5268E-01 -1.278 0.6205E-01 0.1089E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4183E-02 0.4183E-01 0.7408 -1.509 CO2,gas 0.6205E-30 0.6205E-29 1.1850 -29.134 CH4,gas 0.4677E-03 0.4677E-02 1.2376 -2.237 H2,gas 0.9953E+00 0.9953E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2291E-32 0.2291E-31 1.0000 -31.640 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1436E-22 0.1436E-21 1.0000 -21.843 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002593 % Solid products produced: Mass = 84.887655 g Volume = 31.441582 cm3 Porosity: -0.7756% V(tot) - V(min): -.24198E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 75.4990000 g log = 1.8779 Original solution: 999.9993000 g Original solution / Rock added: 13.25 (Water/Rock Ratio), log = 1.1221 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 75.4990000 g New total amount of reactant added: 76.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4171E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 76.4990000 Water: Moles liquid = 0.5489E+02 kg liquid = 0.9888E+00 Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999 Stoichiometric ionic strength = .4855779E-02 Osmotic coef. = 0.9508 True ionic strength = .1108654E-01 Chg. balance for total moles = -.4171E-13 Max. difference allowed = 0.2074E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17699E-11 -11.7520 0.15678E-11 -11.8047 0.88580E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.20944E-03 -3.6789 0.18469E-03 -3.7336 0.88180E+00 -0.0546 4 SO4-- 0.27061E-30 -30.5677 0.17409E-30 -30.7592 0.64333E+00 -0.1916 5 HCO3- 0.80966E-25 -25.0917 0.71423E-25 -25.1462 0.88213E+00 -0.0545 6 HS- 0.14725E-04 -4.8319 0.12985E-04 -4.8865 0.88182E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34635E-02 -2.4605 0.22212E-02 -2.6534 0.64132E+00 -0.1929 9 Mg++ 0.10505E-06 -6.9786 0.67273E-07 -7.1722 0.64038E+00 -0.1936 10 Fe++ 0.18644E-10 -10.7294 0.11943E-10 -10.9229 0.64058E+00 -0.1934 11 Na+ 0.46007E-03 -3.3372 0.40559E-03 -3.3919 0.88160E+00 -0.0547 12 HSiO3- 0.10826E-06 -6.9655 0.95466E-07 -7.0202 0.88180E+00 -0.0546 13 Ca(HSiO3)+ 0.24545E-08 -8.6100 0.21653E-08 -8.6645 0.88215E+00 -0.0545 14 Mg(HSiO3)+ 0.13220E-12 -12.8788 0.11662E-12 -12.9332 0.88215E+00 -0.0545 15 NaHSiO3,aq 0.26169E-08 -8.5822 0.26169E-08 -8.5822 0.10000E+01 0.0000 16 CH4,aq 0.68563E-05 -5.1639 0.68485E-05 -5.1644 0.99887E+00 -0.0005 26 CaCl+ 0.23675E-06 -6.6257 0.20885E-06 -6.6802 0.88215E+00 -0.0545 27 CaCl2,aq 0.17105E-10 -10.7669 0.17105E-10 -10.7669 0.10000E+01 0.0000 28 CaOH+ 0.23524E-03 -3.6285 0.20752E-03 -3.6829 0.88215E+00 -0.0545 30 HCl,aq 0.56789E-16 -16.2457 0.56789E-16 -16.2457 0.10000E+01 0.0000 35 FeCl+ 0.17252E-14 -14.7632 0.15219E-14 -14.8176 0.88215E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42013E-08 -8.3766 0.37062E-08 -8.4311 0.88215E+00 -0.0545 40 HFeO2- 0.22042E-04 -4.6568 0.19436E-04 -4.7114 0.88180E+00 -0.0546 41 FeO+ 0.60439E-18 -18.2187 0.53317E-18 -18.2731 0.88215E+00 -0.0545 43 FeO2- 0.26082E-10 -10.5837 0.22999E-10 -10.6383 0.88180E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77910E-02 -2.1084 0.77822E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10298E-10 -10.9872 0.90847E-11 -11.0417 0.88215E+00 -0.0545 49 MgOH+ 0.10087E-06 -6.9962 0.88984E-07 -7.0507 0.88215E+00 -0.0545 50 NaCl,aq 0.12484E-07 -7.9037 0.12484E-07 -7.9037 0.10000E+01 0.0000 51 NaOH,aq 0.16222E-05 -5.7899 0.16222E-05 -5.7899 0.10000E+01 0.0000 53 OH- 0.73766E-02 -2.1321 0.65037E-02 -2.1868 0.88167E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19698E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4194E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1769919E-11 -.9627594E-02 -.9701012E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999644E+06 0.0000 3 Cl- 0.2094427E-03 0.2096920E-03 0.7431891E+01 8.0711 4 SO4-- 0.2706055E-30 -.1954609E-02 -.1877043E+03 -7.1498 5 HCO3- 0.8096635E-25 0.6856262E-05 0.4182195E+00 -13.3415 6 HS- 0.1472546E-04 0.1969335E-02 0.6510953E+02 6.9182 7 H4SiO4 0.1036664E-08 0.1143709E-06 0.1098938E-01 -8.9844 8 Ca++ 0.3463525E-02 0.3699007E-02 0.1482026E+03 20.9560 9 Mg++ 0.1050528E-06 0.2059346E-06 0.5005121E-02 16.4373 10 Fe++ 0.1864449E-10 0.2206518E-04 0.1231890E+01 12.6866 11 Na+ 0.4600661E-03 0.4617034E-03 0.1061116E+02 8.4128 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1921171E+01 -.9520165E-02 -.1908269E+01 -.3382098E-02 2 H2O 0.5535075E+02 0.5490415E+02 0.4330059E+00 0.1359155E-01 3 Cl- 0.2073521E-03 0.2073521E-03 0.1960274E-24 0.0000000E+00 4 SO4-- 0.1630513E-02 -.1932799E-02 0.6951700E-02 -.3388389E-02 5 HCO3- 0.1307000E-04 0.6779757E-05 0.0000000E+00 0.6290243E-05 6 HS- -.1008923E-02 0.1947360E-02 -.6344672E-02 0.3388389E-02 7 H4SiO4 0.5589724E+00 0.1130948E-06 0.5589723E+00 0.0000000E+00 8 Ca++ 0.8199100E-02 0.3657732E-02 0.4541369E-02 0.0000000E+00 9 Mg++ 0.8708592E+00 0.2036367E-06 0.8708589E+00 0.0000000E+00 10 Fe++ 0.8253546E-01 0.2181897E-04 0.8251364E-01 0.0000000E+00 11 Na+ 0.4565515E-03 0.4565515E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.989150E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 76.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5686E-04 -4.245 0.1024E-02 -2.990 3.599 0.9684E-01 CO2,gas 0.8346E-32 -32.079 0.3673E-30 -30.435 0.1291E-26 0.2525E-28 CH4,gas 0.6290E-05 -5.201 0.1009E-03 -3.996 0.3546 0.1923E-01 H2,gas 0.1353E-01 -1.869 0.2733E-01 -1.563 96.05 33.76 H2S,gas 0.2377E-11 -11.624 0.8102E-10 -10.091 0.2848E-06 0.5493E-08 S2,gas 0.1407E-47 -47.852 0.9019E-46 -46.045 0.3170E-42 0.3487E-44 CO,gas 0.3083E-34 -34.511 0.8635E-33 -33.064 0.3035E-29 0.7642E-31 SO3,gas 0.7740E-81 -81.111 0.6197E-79 -79.208 0.2178E-75 0.1919E-77 SO2,gas 0.1082E-50 -50.966 0.6929E-49 -49.159 0.2435E-45 0.2681E-47 HCl,gas 0.1960E-24 -24.708 0.7147E-23 -23.146 0.2512E-19 0.4859E-21 andradite 0.1514E-02 -2.820 0.7693 -0.114 0.8943 0.1999 brucite 0.3921E-01 -1.407 2.287 0.359 2.659 0.9659 lizardite 0.2772 -0.557 76.82 1.885 89.31 29.51 magnetite 0.2629E-01 -1.580 6.087 0.784 7.076 1.171 troilite-low 0.6070E-03 -3.217 0.5336E-01 -1.273 0.6204E-01 0.1104E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4184E-02 0.4184E-01 0.7408 -1.509 CO2,gas 0.6141E-30 0.6141E-29 1.1856 -29.138 CH4,gas 0.4628E-03 0.4628E-02 1.2383 -2.242 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2268E-32 0.2268E-31 1.0000 -31.644 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1442E-22 0.1442E-21 1.0000 -21.841 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002646 % Solid products produced: Mass = 86.015360 g Volume = 31.858924 cm3 Porosity: -0.8207% V(tot) - V(min): -.25932E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 76.4990000 g log = 1.8837 Original solution: 999.9993000 g Original solution / Rock added: 13.07 (Water/Rock Ratio), log = 1.1163 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 76.4990000 g New total amount of reactant added: 77.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4190E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 77.4990000 Water: Moles liquid = 0.5488E+02 kg liquid = 0.9887E+00 Moles total = 0.5535E+02 kg total = 0.9971E+00 Activity = 0.9999 Stoichiometric ionic strength = .4856362E-02 Osmotic coef. = 0.9508 True ionic strength = .1108766E-01 Chg. balance for total moles = -.4190E-13 Max. difference allowed = 0.2083E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17697E-11 -11.7521 0.15676E-11 -11.8048 0.88579E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21039E-03 -3.6770 0.18552E-03 -3.7316 0.88179E+00 -0.0546 4 SO4-- 0.27068E-30 -30.5675 0.17414E-30 -30.7591 0.64332E+00 -0.1916 5 HCO3- 0.80186E-25 -25.0959 0.70734E-25 -25.1504 0.88212E+00 -0.0545 6 HS- 0.14728E-04 -4.8319 0.12987E-04 -4.8865 0.88182E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34626E-02 -2.4606 0.22206E-02 -2.6535 0.64130E+00 -0.1929 9 Mg++ 0.10502E-06 -6.9787 0.67254E-07 -7.1723 0.64036E+00 -0.1936 10 Fe++ 0.18639E-10 -10.7296 0.11940E-10 -10.9230 0.64057E+00 -0.1934 11 Na+ 0.46404E-03 -3.3334 0.40910E-03 -3.3882 0.88160E+00 -0.0547 12 HSiO3- 0.10828E-06 -6.9655 0.95480E-07 -7.0201 0.88179E+00 -0.0546 13 Ca(HSiO3)+ 0.24542E-08 -8.6101 0.21650E-08 -8.6646 0.88215E+00 -0.0545 14 Mg(HSiO3)+ 0.13218E-12 -12.8788 0.11660E-12 -12.9333 0.88215E+00 -0.0545 15 NaHSiO3,aq 0.26399E-08 -8.5784 0.26399E-08 -8.5784 0.10000E+01 0.0000 16 CH4,aq 0.67893E-05 -5.1682 0.67817E-05 -5.1687 0.99887E+00 -0.0005 26 CaCl+ 0.23776E-06 -6.6239 0.20974E-06 -6.6783 0.88215E+00 -0.0545 27 CaCl2,aq 0.17255E-10 -10.7631 0.17255E-10 -10.7631 0.10000E+01 0.0000 28 CaOH+ 0.23521E-03 -3.6285 0.20749E-03 -3.6830 0.88215E+00 -0.0545 30 HCl,aq 0.57037E-16 -16.2438 0.57037E-16 -16.2438 0.10000E+01 0.0000 35 FeCl+ 0.17325E-14 -14.7613 0.15283E-14 -14.8158 0.88215E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42007E-08 -8.3767 0.37056E-08 -8.4311 0.88215E+00 -0.0545 40 HFeO2- 0.22045E-04 -4.6567 0.19439E-04 -4.7113 0.88179E+00 -0.0546 41 FeO+ 0.60430E-18 -18.2187 0.53309E-18 -18.2732 0.88215E+00 -0.0545 43 FeO2- 0.26086E-10 -10.5836 0.23003E-10 -10.6382 0.88179E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77910E-02 -2.1084 0.77823E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10342E-10 -10.9854 0.91231E-11 -11.0399 0.88215E+00 -0.0545 49 MgOH+ 0.10086E-06 -6.9963 0.88971E-07 -7.0508 0.88215E+00 -0.0545 50 NaCl,aq 0.12648E-07 -7.8980 0.12648E-07 -7.8980 0.10000E+01 0.0000 51 NaOH,aq 0.16364E-05 -5.7861 0.16364E-05 -5.7861 0.10000E+01 0.0000 53 OH- 0.73777E-02 -2.1321 0.65046E-02 -2.1868 0.88166E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4246E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1769669E-11 -.9628702E-02 -.9702128E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999643E+06 0.0000 3 Cl- 0.2103896E-03 0.2106401E-03 0.7465494E+01 8.0732 4 SO4-- 0.2706838E-30 -.1954551E-02 -.1876988E+03 -7.1496 5 HCO3- 0.8018626E-25 0.6789308E-05 0.4141354E+00 -13.3456 6 HS- 0.1472765E-04 0.1969279E-02 0.6510769E+02 6.9183 7 H4SiO4 0.1036664E-08 0.1144098E-06 0.1099312E-01 -8.9844 8 Ca++ 0.3462584E-02 0.3698034E-02 0.1481636E+03 20.9560 9 Mg++ 0.1050243E-06 0.2058919E-06 0.5004082E-02 16.4373 10 Fe++ 0.1863944E-10 0.2206853E-04 0.1232077E+01 12.6866 11 Na+ 0.4640395E-03 0.4656912E-03 0.1070281E+02 8.4166 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1946285E+01 -.9519861E-02 -.1933312E+01 -.3453665E-02 2 H2O 0.5534870E+02 0.5489608E+02 0.4387403E+00 0.1387909E-01 3 Cl- 0.2082590E-03 0.2082590E-03 0.2010494E-24 0.0000000E+00 4 SO4-- 0.1651493E-02 -.1932457E-02 0.7043973E-02 -.3460022E-02 5 HCO3- 0.1307000E-04 0.6712563E-05 0.0000000E+00 0.6357437E-05 6 HS- -.1022112E-02 0.1947019E-02 -.6429153E-02 0.3460022E-02 7 H4SiO4 0.5662793E+00 0.1131166E-06 0.5662792E+00 0.0000000E+00 8 Ca++ 0.8306090E-02 0.3656232E-02 0.4649858E-02 0.0000000E+00 9 Mg++ 0.8822431E+00 0.2035645E-06 0.8822429E+00 0.0000000E+00 10 Fe++ 0.8361436E-01 0.2181907E-04 0.8359255E-01 0.0000000E+00 11 Na+ 0.4604271E-03 0.4604271E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.989005E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 77.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5807E-04 -4.236 0.1046E-02 -2.981 3.600 0.9888E-01 CO2,gas 0.8435E-32 -32.074 0.3712E-30 -30.430 0.1278E-26 0.2553E-28 CH4,gas 0.6357E-05 -5.197 0.1020E-03 -3.992 0.3510 0.1944E-01 H2,gas 0.1381E-01 -1.860 0.2791E-01 -1.554 96.05 34.47 H2S,gas 0.2428E-11 -11.615 0.8274E-10 -10.082 0.2848E-06 0.5609E-08 S2,gas 0.1436E-47 -47.843 0.9210E-46 -46.036 0.3170E-42 0.3561E-44 CO,gas 0.3117E-34 -34.506 0.8731E-33 -33.059 0.3005E-29 0.7727E-31 SO3,gas 0.7903E-81 -81.102 0.6328E-79 -79.199 0.2178E-75 0.1959E-77 SO2,gas 0.1104E-50 -50.957 0.7075E-49 -49.150 0.2435E-45 0.2738E-47 HCl,gas 0.2010E-24 -24.697 0.7330E-23 -23.135 0.2523E-19 0.4984E-21 andradite 0.1550E-02 -2.810 0.7877 -0.104 0.9039 0.2046 brucite 0.3980E-01 -1.400 2.321 0.366 2.664 0.9803 lizardite 0.2808 -0.552 77.82 1.891 89.30 29.89 magnetite 0.2663E-01 -1.575 6.164 0.790 7.073 1.185 troilite-low 0.6148E-03 -3.211 0.5405E-01 -1.267 0.6202E-01 0.1118E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4184E-02 0.4184E-01 0.7407 -1.509 CO2,gas 0.6077E-30 0.6077E-29 1.1862 -29.142 CH4,gas 0.4581E-03 0.4581E-02 1.2389 -2.246 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2246E-32 0.2246E-31 1.0000 -31.649 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1449E-22 0.1449E-21 1.0000 -21.839 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002700 % Solid products produced: Mass = 87.143065 g Volume = 32.276266 cm3 Porosity: -0.8646% V(tot) - V(min): -.27667E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 77.4990000 g log = 1.8893 Original solution: 999.9993000 g Original solution / Rock added: 12.90 (Water/Rock Ratio), log = 1.1107 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.10300E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 77.4990000 g New total amount of reactant added: 78.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4209E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 78.4990000 Water: Moles liquid = 0.5487E+02 kg liquid = 0.9886E+00 Moles total = 0.5535E+02 kg total = 0.9971E+00 Activity = 0.9999 Stoichiometric ionic strength = .4856945E-02 Osmotic coef. = 0.9508 True ionic strength = .1108878E-01 Chg. balance for total moles = -.4209E-13 Max. difference allowed = 0.2092E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17694E-11 -11.7522 0.15673E-11 -11.8048 0.88579E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21134E-03 -3.6750 0.18635E-03 -3.7297 0.88179E+00 -0.0546 4 SO4-- 0.27076E-30 -30.5674 0.17418E-30 -30.7590 0.64331E+00 -0.1916 5 HCO3- 0.79422E-25 -25.1001 0.70060E-25 -25.1545 0.88212E+00 -0.0545 6 HS- 0.14730E-04 -4.8318 0.12989E-04 -4.8864 0.88182E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34616E-02 -2.4607 0.22199E-02 -2.6537 0.64129E+00 -0.1929 9 Mg++ 0.10500E-06 -6.9788 0.67234E-07 -7.1724 0.64035E+00 -0.1936 10 Fe++ 0.18634E-10 -10.7297 0.11936E-10 -10.9231 0.64056E+00 -0.1934 11 Na+ 0.46801E-03 -3.3297 0.41260E-03 -3.3845 0.88159E+00 -0.0547 12 HSiO3- 0.10830E-06 -6.9654 0.95493E-07 -7.0200 0.88179E+00 -0.0546 13 Ca(HSiO3)+ 0.24538E-08 -8.6102 0.21646E-08 -8.6646 0.88215E+00 -0.0545 14 Mg(HSiO3)+ 0.13216E-12 -12.8789 0.11658E-12 -12.9334 0.88215E+00 -0.0545 15 NaHSiO3,aq 0.26629E-08 -8.5746 0.26629E-08 -8.5746 0.10000E+01 0.0000 16 CH4,aq 0.67237E-05 -5.1724 0.67161E-05 -5.1729 0.99887E+00 -0.0005 26 CaCl+ 0.23876E-06 -6.6220 0.21062E-06 -6.6765 0.88215E+00 -0.0545 27 CaCl2,aq 0.17406E-10 -10.7593 0.17406E-10 -10.7593 0.10000E+01 0.0000 28 CaOH+ 0.23518E-03 -3.6286 0.20746E-03 -3.6831 0.88215E+00 -0.0545 30 HCl,aq 0.57286E-16 -16.2420 0.57286E-16 -16.2420 0.10000E+01 0.0000 35 FeCl+ 0.17398E-14 -14.7595 0.15347E-14 -14.8140 0.88215E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.42001E-08 -8.3767 0.37051E-08 -8.4312 0.88215E+00 -0.0545 40 HFeO2- 0.22048E-04 -4.6566 0.19442E-04 -4.7113 0.88179E+00 -0.0546 41 FeO+ 0.60422E-18 -18.2188 0.53301E-18 -18.2733 0.88215E+00 -0.0545 43 FeO2- 0.26090E-10 -10.5835 0.23006E-10 -10.6382 0.88179E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77911E-02 -2.1084 0.77823E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10385E-10 -10.9836 0.91615E-11 -11.0380 0.88215E+00 -0.0545 49 MgOH+ 0.10084E-06 -6.9964 0.88958E-07 -7.0508 0.88215E+00 -0.0545 50 NaCl,aq 0.12814E-07 -7.8923 0.12814E-07 -7.8923 0.10000E+01 0.0000 51 NaOH,aq 0.16507E-05 -5.7823 0.16507E-05 -5.7823 0.10000E+01 0.0000 53 OH- 0.73788E-02 -2.1320 0.65056E-02 -2.1867 0.88166E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4248E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1769420E-11 -.9629811E-02 -.9703244E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999642E+06 0.0000 3 Cl- 0.2113369E-03 0.2115885E-03 0.7499106E+01 8.0752 4 SO4-- 0.2707623E-30 -.1954494E-02 -.1876933E+03 -7.1493 5 HCO3- 0.7942173E-25 0.6723687E-05 0.4101326E+00 -13.3497 6 HS- 0.1472984E-04 0.1969225E-02 0.6510588E+02 6.9184 7 H4SiO4 0.1036664E-08 0.1144487E-06 0.1099686E-01 -8.9844 8 Ca++ 0.3461643E-02 0.3697061E-02 0.1481246E+03 20.9560 9 Mg++ 0.1049957E-06 0.2058492E-06 0.5003044E-02 16.4373 10 Fe++ 0.1863440E-10 0.2207187E-04 0.1232263E+01 12.6866 11 Na+ 0.4680140E-03 0.4696802E-03 0.1079449E+02 8.4204 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1971399E+01 -.9519557E-02 -.1958354E+01 -.3525232E-02 2 H2O 0.5534665E+02 0.5488801E+02 0.4444747E+00 0.1416663E-01 3 Cl- 0.2091659E-03 0.2091659E-03 0.2061076E-24 0.0000000E+00 4 SO4-- 0.1672474E-02 -.1932117E-02 0.7136246E-02 -.3531655E-02 5 HCO3- 0.1307000E-04 0.6646706E-05 0.0000000E+00 0.6423294E-05 6 HS- -.1035301E-02 0.1946678E-02 -.6513634E-02 0.3531655E-02 7 H4SiO4 0.5735862E+00 0.1131384E-06 0.5735861E+00 0.0000000E+00 8 Ca++ 0.8413080E-02 0.3654733E-02 0.4758347E-02 0.0000000E+00 9 Mg++ 0.8936270E+00 0.2034924E-06 0.8936268E+00 0.0000000E+00 10 Fe++ 0.8469327E-01 0.2181916E-04 0.8467145E-01 0.0000000E+00 11 Na+ 0.4643027E-03 0.4643027E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.988859E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 78.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.5927E-04 -4.227 0.1068E-02 -2.972 3.600 0.1009 CO2,gas 0.8522E-32 -32.069 0.3751E-30 -30.426 0.1265E-26 0.2581E-28 CH4,gas 0.6423E-05 -5.192 0.1030E-03 -3.987 0.3474 0.1965E-01 H2,gas 0.1410E-01 -1.851 0.2848E-01 -1.545 96.05 35.18 H2S,gas 0.2478E-11 -11.606 0.8445E-10 -10.073 0.2848E-06 0.5725E-08 S2,gas 0.1466E-47 -47.834 0.9401E-46 -46.027 0.3170E-42 0.3634E-44 CO,gas 0.3151E-34 -34.502 0.8826E-33 -33.054 0.2976E-29 0.7811E-31 SO3,gas 0.8067E-81 -81.093 0.6459E-79 -79.190 0.2178E-75 0.2000E-77 SO2,gas 0.1127E-50 -50.948 0.7222E-49 -49.141 0.2435E-45 0.2795E-47 HCl,gas 0.2061E-24 -24.686 0.7515E-23 -23.124 0.2534E-19 0.5109E-21 andradite 0.1586E-02 -2.800 0.8060 -0.094 0.9131 0.2094 brucite 0.4039E-01 -1.394 2.356 0.372 2.669 0.9948 lizardite 0.2844 -0.546 78.81 1.897 89.29 30.28 magnetite 0.2696E-01 -1.569 6.241 0.795 7.070 1.200 troilite-low 0.6226E-03 -3.206 0.5473E-01 -1.262 0.6200E-01 0.1132E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4184E-02 0.4184E-01 0.7407 -1.509 CO2,gas 0.6016E-30 0.6016E-29 1.1868 -29.146 CH4,gas 0.4534E-03 0.4534E-02 1.2395 -2.250 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2224E-32 0.2224E-31 1.0000 -31.653 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7958E-49 0.7958E-48 1.0000 -48.099 HCl,gas 0.1455E-22 0.1455E-21 1.0000 -21.837 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002753 % Solid products produced: Mass = 88.270770 g Volume = 32.693609 cm3 Porosity: -0.9074% V(tot) - V(min): -.29401E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 78.4990000 g log = 1.8949 Original solution: 999.9993000 g Original solution / Rock added: 12.74 (Water/Rock Ratio), log = 1.1051 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 78.4990000 g New total amount of reactant added: 79.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4207E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 79.4990000 Water: Moles liquid = 0.5486E+02 kg liquid = 0.9884E+00 Moles total = 0.5534E+02 kg total = 0.9971E+00 Activity = 0.9999 Stoichiometric ionic strength = .4857528E-02 Osmotic coef. = 0.9508 True ionic strength = .1108990E-01 Chg. balance for total moles = -.4207E-13 Max. difference allowed = 0.2101E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17692E-11 -11.7522 0.15671E-11 -11.8049 0.88579E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21228E-03 -3.6731 0.18719E-03 -3.7277 0.88178E+00 -0.0546 4 SO4-- 0.27084E-30 -30.5673 0.17423E-30 -30.7589 0.64330E+00 -0.1916 5 HCO3- 0.78672E-25 -25.1042 0.69398E-25 -25.1587 0.88212E+00 -0.0545 6 HS- 0.14732E-04 -4.8317 0.12991E-04 -4.8864 0.88181E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34607E-02 -2.4608 0.22193E-02 -2.6538 0.64128E+00 -0.1930 9 Mg++ 0.10497E-06 -6.9789 0.67215E-07 -7.1725 0.64034E+00 -0.1936 10 Fe++ 0.18629E-10 -10.7298 0.11933E-10 -10.9232 0.64055E+00 -0.1934 11 Na+ 0.47199E-03 -3.3261 0.41610E-03 -3.3808 0.88159E+00 -0.0547 12 HSiO3- 0.10831E-06 -6.9653 0.95507E-07 -7.0200 0.88178E+00 -0.0546 13 Ca(HSiO3)+ 0.24535E-08 -8.6102 0.21643E-08 -8.6647 0.88214E+00 -0.0545 14 Mg(HSiO3)+ 0.13214E-12 -12.8790 0.11657E-12 -12.9334 0.88214E+00 -0.0545 15 NaHSiO3,aq 0.26859E-08 -8.5709 0.26859E-08 -8.5709 0.10000E+01 0.0000 16 CH4,aq 0.66594E-05 -5.1766 0.66519E-05 -5.1771 0.99887E+00 -0.0005 26 CaCl+ 0.23976E-06 -6.6202 0.21150E-06 -6.6747 0.88214E+00 -0.0545 27 CaCl2,aq 0.17557E-10 -10.7556 0.17557E-10 -10.7556 0.10000E+01 0.0000 28 CaOH+ 0.23514E-03 -3.6287 0.20743E-03 -3.6831 0.88214E+00 -0.0545 30 HCl,aq 0.57534E-16 -16.2401 0.57534E-16 -16.2401 0.10000E+01 0.0000 35 FeCl+ 0.17471E-14 -14.7577 0.15412E-14 -14.8122 0.88214E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41995E-08 -8.3768 0.37046E-08 -8.4313 0.88214E+00 -0.0545 40 HFeO2- 0.22052E-04 -4.6566 0.19445E-04 -4.7112 0.88178E+00 -0.0546 41 FeO+ 0.60413E-18 -18.2189 0.53293E-18 -18.2733 0.88214E+00 -0.0545 43 FeO2- 0.26094E-10 -10.5835 0.23009E-10 -10.6381 0.88178E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77911E-02 -2.1084 0.77823E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10429E-10 -10.9818 0.91998E-11 -11.0362 0.88214E+00 -0.0545 49 MgOH+ 0.10083E-06 -6.9964 0.88945E-07 -7.0509 0.88214E+00 -0.0545 50 NaCl,aq 0.12981E-07 -7.8867 0.12981E-07 -7.8867 0.10000E+01 0.0000 51 NaOH,aq 0.16650E-05 -5.7786 0.16650E-05 -5.7786 0.10000E+01 0.0000 53 OH- 0.73799E-02 -2.1319 0.65065E-02 -2.1867 0.88165E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4296E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1769170E-11 -.9630920E-02 -.9704360E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999641E+06 0.0000 3 Cl- 0.2122844E-03 0.2125371E-03 0.7532728E+01 8.0772 4 SO4-- 0.2708409E-30 -.1954439E-02 -.1876879E+03 -7.1491 5 HCO3- 0.7867228E-25 0.6659357E-05 0.4062085E+00 -13.3538 6 HS- 0.1473203E-04 0.1969171E-02 0.6510410E+02 6.9185 7 H4SiO4 0.1036664E-08 0.1144877E-06 0.1100059E-01 -8.9844 8 Ca++ 0.3460703E-02 0.3696089E-02 0.1480856E+03 20.9560 9 Mg++ 0.1049671E-06 0.2058064E-06 0.5002005E-02 16.4373 10 Fe++ 0.1862936E-10 0.2207521E-04 0.1232450E+01 12.6866 11 Na+ 0.4719897E-03 0.4736704E-03 0.1088619E+02 8.4241 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1996513E+01 -.9519253E-02 -.1983397E+01 -.3596799E-02 2 H2O 0.5534460E+02 0.5487993E+02 0.4502091E+00 0.1445417E-01 3 Cl- 0.2100729E-03 0.2100729E-03 0.2112021E-24 0.0000000E+00 4 SO4-- 0.1693455E-02 -.1931778E-02 0.7228520E-02 -.3603287E-02 5 HCO3- 0.1307000E-04 0.6582144E-05 0.0000000E+00 0.6487856E-05 6 HS- -.1048489E-02 0.1946339E-02 -.6598116E-02 0.3603287E-02 7 H4SiO4 0.5808932E+00 0.1131602E-06 0.5808930E+00 0.0000000E+00 8 Ca++ 0.8520070E-02 0.3653234E-02 0.4866836E-02 0.0000000E+00 9 Mg++ 0.9050109E+00 0.2034202E-06 0.9050107E+00 0.0000000E+00 10 Fe++ 0.8577218E-01 0.2181926E-04 0.8575036E-01 0.0000000E+00 11 Na+ 0.4681783E-03 0.4681783E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1943E-15 Mass of aqueous solution: 0.988714E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 79.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6048E-04 -4.218 0.1089E-02 -2.963 3.600 0.1030 CO2,gas 0.8607E-32 -32.065 0.3788E-30 -30.422 0.1252E-26 0.2608E-28 CH4,gas 0.6488E-05 -5.188 0.1041E-03 -3.983 0.3440 0.1986E-01 H2,gas 0.1439E-01 -1.842 0.2906E-01 -1.537 96.06 35.90 H2S,gas 0.2528E-11 -11.597 0.8617E-10 -10.065 0.2848E-06 0.5842E-08 S2,gas 0.1496E-47 -47.825 0.9591E-46 -46.018 0.3170E-42 0.3708E-44 CO,gas 0.3184E-34 -34.497 0.8919E-33 -33.050 0.2948E-29 0.7893E-31 SO3,gas 0.8230E-81 -81.085 0.6589E-79 -79.181 0.2178E-75 0.2040E-77 SO2,gas 0.1150E-50 -50.939 0.7368E-49 -49.133 0.2435E-45 0.2851E-47 HCl,gas 0.2112E-24 -24.675 0.7700E-23 -23.113 0.2545E-19 0.5236E-21 andradite 0.1622E-02 -2.790 0.8244 -0.084 0.9222 0.2142 brucite 0.4097E-01 -1.388 2.390 0.378 2.673 1.009 lizardite 0.2880 -0.541 79.81 1.902 89.28 30.66 magnetite 0.2729E-01 -1.564 6.318 0.801 7.067 1.215 troilite-low 0.6304E-03 -3.200 0.5542E-01 -1.256 0.6199E-01 0.1146E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4184E-02 0.4184E-01 0.7406 -1.509 CO2,gas 0.5955E-30 0.5955E-29 1.1874 -29.151 CH4,gas 0.4489E-03 0.4489E-02 1.2401 -2.254 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2203E-32 0.2203E-31 1.0000 -31.657 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1461E-22 0.1461E-21 1.0000 -21.835 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002806 % Solid products produced: Mass = 89.398475 g Volume = 33.110951 cm3 Porosity: -0.9493% V(tot) - V(min): -.31135E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 79.4990000 g log = 1.9004 Original solution: 999.9993000 g Original solution / Rock added: 12.58 (Water/Rock Ratio), log = 1.0996 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 79.4990000 g New total amount of reactant added: 80.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4204E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 80.4990000 Water: Moles liquid = 0.5486E+02 kg liquid = 0.9883E+00 Moles total = 0.5534E+02 kg total = 0.9970E+00 Activity = 0.9999 Stoichiometric ionic strength = .4858110E-02 Osmotic coef. = 0.9508 True ionic strength = .1109103E-01 Chg. balance for total moles = -.4204E-13 Max. difference allowed = 0.2110E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17689E-11 -11.7523 0.15669E-11 -11.8050 0.88578E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21323E-03 -3.6711 0.18802E-03 -3.7258 0.88178E+00 -0.0546 4 SO4-- 0.27092E-30 -30.5672 0.17428E-30 -30.7588 0.64329E+00 -0.1916 5 HCO3- 0.77937E-25 -25.1083 0.68750E-25 -25.1627 0.88211E+00 -0.0545 6 HS- 0.14734E-04 -4.8317 0.12993E-04 -4.8863 0.88181E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34598E-02 -2.4610 0.22186E-02 -2.6539 0.64127E+00 -0.1930 9 Mg++ 0.10494E-06 -6.9791 0.67195E-07 -7.1727 0.64033E+00 -0.1936 10 Fe++ 0.18624E-10 -10.7299 0.11930E-10 -10.9234 0.64054E+00 -0.1935 11 Na+ 0.47597E-03 -3.3224 0.41960E-03 -3.3772 0.88158E+00 -0.0547 12 HSiO3- 0.10833E-06 -6.9653 0.95521E-07 -7.0199 0.88178E+00 -0.0546 13 Ca(HSiO3)+ 0.24531E-08 -8.6103 0.21640E-08 -8.6647 0.88214E+00 -0.0545 14 Mg(HSiO3)+ 0.13212E-12 -12.8790 0.11655E-12 -12.9335 0.88214E+00 -0.0545 15 NaHSiO3,aq 0.27089E-08 -8.5672 0.27089E-08 -8.5672 0.10000E+01 0.0000 16 CH4,aq 0.65963E-05 -5.1807 0.65889E-05 -5.1812 0.99887E+00 -0.0005 26 CaCl+ 0.24076E-06 -6.6184 0.21238E-06 -6.6729 0.88214E+00 -0.0545 27 CaCl2,aq 0.17709E-10 -10.7518 0.17709E-10 -10.7518 0.10000E+01 0.0000 28 CaOH+ 0.23511E-03 -3.6287 0.20740E-03 -3.6832 0.88214E+00 -0.0545 30 HCl,aq 0.57782E-16 -16.2382 0.57782E-16 -16.2382 0.10000E+01 0.0000 35 FeCl+ 0.17544E-14 -14.7559 0.15476E-14 -14.8103 0.88214E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41989E-08 -8.3769 0.37040E-08 -8.4313 0.88214E+00 -0.0545 40 HFeO2- 0.22055E-04 -4.6565 0.19448E-04 -4.7111 0.88178E+00 -0.0546 41 FeO+ 0.60405E-18 -18.2189 0.53285E-18 -18.2734 0.88214E+00 -0.0545 43 FeO2- 0.26098E-10 -10.5834 0.23013E-10 -10.6380 0.88178E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77912E-02 -2.1084 0.77824E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10472E-10 -10.9800 0.92382E-11 -11.0344 0.88214E+00 -0.0545 49 MgOH+ 0.10081E-06 -6.9965 0.88932E-07 -7.0509 0.88214E+00 -0.0545 50 NaCl,aq 0.13148E-07 -7.8811 0.13148E-07 -7.8811 0.10000E+01 0.0000 51 NaOH,aq 0.16792E-05 -5.7749 0.16792E-05 -5.7749 0.10000E+01 0.0000 53 OH- 0.73810E-02 -2.1319 0.65075E-02 -2.1866 0.88165E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4324E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1768921E-11 -.9632029E-02 -.9705477E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999640E+06 0.0000 3 Cl- 0.2132322E-03 0.2134861E-03 0.7566360E+01 8.0792 4 SO4-- 0.2709198E-30 -.1954384E-02 -.1876827E+03 -7.1488 5 HCO3- 0.7793747E-25 0.6596279E-05 0.4023608E+00 -13.3578 6 HS- 0.1473422E-04 0.1969119E-02 0.6510237E+02 6.9187 7 H4SiO4 0.1036664E-08 0.1145266E-06 0.1100434E-01 -8.9844 8 Ca++ 0.3459762E-02 0.3695116E-02 0.1480466E+03 20.9560 9 Mg++ 0.1049386E-06 0.2057637E-06 0.5000966E-02 16.4373 10 Fe++ 0.1862431E-10 0.2207856E-04 0.1232636E+01 12.6866 11 Na+ 0.4759666E-03 0.4776617E-03 0.1097792E+02 8.4278 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2021627E+01 -.9518949E-02 -.2008440E+01 -.3668366E-02 2 H2O 0.5534255E+02 0.5487186E+02 0.4559435E+00 0.1474170E-01 3 Cl- 0.2109798E-03 0.2109798E-03 0.2163327E-24 0.0000000E+00 4 SO4-- 0.1714436E-02 -.1931440E-02 0.7320793E-02 -.3674918E-02 5 HCO3- 0.1307000E-04 0.6518839E-05 0.0000000E+00 0.6551161E-05 6 HS- -.1061678E-02 0.1946001E-02 -.6682597E-02 0.3674918E-02 7 H4SiO4 0.5882001E+00 0.1131821E-06 0.5882000E+00 0.0000000E+00 8 Ca++ 0.8627060E-02 0.3651735E-02 0.4975325E-02 0.0000000E+00 9 Mg++ 0.9163949E+00 0.2033481E-06 0.9163947E+00 0.0000000E+00 10 Fe++ 0.8685109E-01 0.2181936E-04 0.8682927E-01 0.0000000E+00 11 Na+ 0.4720539E-03 0.4720539E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1943E-15 Mass of aqueous solution: 0.988569E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 80.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6169E-04 -4.210 0.1111E-02 -2.954 3.601 0.1050 CO2,gas 0.8691E-32 -32.061 0.3825E-30 -30.417 0.1240E-26 0.2634E-28 CH4,gas 0.6551E-05 -5.184 0.1051E-03 -3.978 0.3405 0.2006E-01 H2,gas 0.1467E-01 -1.833 0.2964E-01 -1.528 96.06 36.61 H2S,gas 0.2579E-11 -11.589 0.8788E-10 -10.056 0.2848E-06 0.5958E-08 S2,gas 0.1526E-47 -47.817 0.9782E-46 -46.010 0.3170E-42 0.3782E-44 CO,gas 0.3217E-34 -34.493 0.9010E-33 -33.045 0.2920E-29 0.7974E-31 SO3,gas 0.8394E-81 -81.076 0.6720E-79 -79.173 0.2178E-75 0.2081E-77 SO2,gas 0.1173E-50 -50.931 0.7515E-49 -49.124 0.2435E-45 0.2908E-47 HCl,gas 0.2163E-24 -24.665 0.7887E-23 -23.103 0.2556E-19 0.5363E-21 andradite 0.1658E-02 -2.780 0.8428 -0.074 0.9310 0.2190 brucite 0.4156E-01 -1.381 2.424 0.385 2.678 1.024 lizardite 0.2916 -0.535 80.81 1.907 89.26 31.04 magnetite 0.2762E-01 -1.559 6.395 0.806 7.064 1.230 troilite-low 0.6382E-03 -3.195 0.5610E-01 -1.251 0.6197E-01 0.1160E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4185E-02 0.4185E-01 0.7406 -1.509 CO2,gas 0.5896E-30 0.5896E-29 1.1879 -29.155 CH4,gas 0.4444E-03 0.4444E-02 1.2407 -2.259 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2182E-32 0.2182E-31 1.0000 -31.661 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1467E-22 0.1467E-21 1.0000 -21.833 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002859 % Solid products produced: Mass = 90.526181 g Volume = 33.528293 cm3 Porosity: -0.9900% V(tot) - V(min): -.32869E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 80.4990000 g log = 1.9058 Original solution: 999.9993000 g Original solution / Rock added: 12.42 (Water/Rock Ratio), log = 1.0942 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 80.4990000 g New total amount of reactant added: 81.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4157E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 81.4990000 Water: Moles liquid = 0.5485E+02 kg liquid = 0.9881E+00 Moles total = 0.5534E+02 kg total = 0.9970E+00 Activity = 0.9999 Stoichiometric ionic strength = .4858691E-02 Osmotic coef. = 0.9508 True ionic strength = .1109215E-01 Chg. balance for total moles = -.4157E-13 Max. difference allowed = 0.2119E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17687E-11 -11.7524 0.15666E-11 -11.8050 0.88578E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21418E-03 -3.6692 0.18886E-03 -3.7239 0.88178E+00 -0.0546 4 SO4-- 0.27100E-30 -30.5670 0.17433E-30 -30.7586 0.64328E+00 -0.1916 5 HCO3- 0.77217E-25 -25.1123 0.68114E-25 -25.1668 0.88211E+00 -0.0545 6 HS- 0.14736E-04 -4.8316 0.12995E-04 -4.8862 0.88180E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34588E-02 -2.4611 0.22180E-02 -2.6540 0.64126E+00 -0.1930 9 Mg++ 0.10491E-06 -6.9792 0.67175E-07 -7.1728 0.64032E+00 -0.1936 10 Fe++ 0.18619E-10 -10.7300 0.11926E-10 -10.9235 0.64052E+00 -0.1935 11 Na+ 0.47994E-03 -3.3188 0.42311E-03 -3.3735 0.88158E+00 -0.0547 12 HSiO3- 0.10834E-06 -6.9652 0.95535E-07 -7.0198 0.88178E+00 -0.0546 13 Ca(HSiO3)+ 0.24528E-08 -8.6103 0.21637E-08 -8.6648 0.88213E+00 -0.0545 14 Mg(HSiO3)+ 0.13210E-12 -12.8791 0.11653E-12 -12.9336 0.88213E+00 -0.0545 15 NaHSiO3,aq 0.27319E-08 -8.5635 0.27319E-08 -8.5635 0.10000E+01 0.0000 16 CH4,aq 0.65344E-05 -5.1848 0.65271E-05 -5.1853 0.99887E+00 -0.0005 26 CaCl+ 0.24176E-06 -6.6166 0.21326E-06 -6.6711 0.88213E+00 -0.0545 27 CaCl2,aq 0.17861E-10 -10.7481 0.17861E-10 -10.7481 0.10000E+01 0.0000 28 CaOH+ 0.23508E-03 -3.6288 0.20737E-03 -3.6833 0.88213E+00 -0.0545 30 HCl,aq 0.58030E-16 -16.2363 0.58030E-16 -16.2363 0.10000E+01 0.0000 35 FeCl+ 0.17617E-14 -14.7541 0.15540E-14 -14.8085 0.88213E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41983E-08 -8.3769 0.37035E-08 -8.4314 0.88213E+00 -0.0545 40 HFeO2- 0.22058E-04 -4.6564 0.19451E-04 -4.7111 0.88178E+00 -0.0546 41 FeO+ 0.60396E-18 -18.2190 0.53278E-18 -18.2735 0.88213E+00 -0.0545 43 FeO2- 0.26102E-10 -10.5833 0.23016E-10 -10.6380 0.88178E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77912E-02 -2.1084 0.77824E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10516E-10 -10.9781 0.92765E-11 -11.0326 0.88213E+00 -0.0545 49 MgOH+ 0.10080E-06 -6.9965 0.88919E-07 -7.0510 0.88213E+00 -0.0545 50 NaCl,aq 0.13317E-07 -7.8756 0.13317E-07 -7.8756 0.10000E+01 0.0000 51 NaOH,aq 0.16935E-05 -5.7712 0.16935E-05 -5.7712 0.10000E+01 0.0000 53 OH- 0.73821E-02 -2.1318 0.65084E-02 -2.1865 0.88164E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4247E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1768671E-11 -.9633139E-02 -.9706595E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999640E+06 0.0000 3 Cl- 0.2141802E-03 0.2144353E-03 0.7600002E+01 8.0812 4 SO4-- 0.2709987E-30 -.1954331E-02 -.1876775E+03 -7.1486 5 HCO3- 0.7721686E-25 0.6534418E-05 0.3985874E+00 -13.3617 6 HS- 0.1473642E-04 0.1969068E-02 0.6510067E+02 6.9188 7 H4SiO4 0.1036664E-08 0.1145656E-06 0.1100808E-01 -8.9844 8 Ca++ 0.3458821E-02 0.3694143E-02 0.1480076E+03 20.9560 9 Mg++ 0.1049100E-06 0.2057210E-06 0.4999927E-02 16.4373 10 Fe++ 0.1861926E-10 0.2208191E-04 0.1232823E+01 12.6866 11 Na+ 0.4799447E-03 0.4816542E-03 0.1106968E+02 8.4315 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2046741E+01 -.9518646E-02 -.2033482E+01 -.3739934E-02 2 H2O 0.5534050E+02 0.5486379E+02 0.4616779E+00 0.1502924E-01 3 Cl- 0.2118867E-03 0.2118867E-03 0.2214996E-24 0.0000000E+00 4 SO4-- 0.1735416E-02 -.1931103E-02 0.7413066E-02 -.3746547E-02 5 HCO3- 0.1307000E-04 0.6456753E-05 0.0000000E+00 0.6613247E-05 6 HS- -.1074867E-02 0.1945664E-02 -.6767078E-02 0.3746547E-02 7 H4SiO4 0.5955070E+00 0.1132039E-06 0.5955069E+00 0.0000000E+00 8 Ca++ 0.8734050E-02 0.3650236E-02 0.5083814E-02 0.0000000E+00 9 Mg++ 0.9277788E+00 0.2032759E-06 0.9277786E+00 0.0000000E+00 10 Fe++ 0.8793000E-01 0.2181946E-04 0.8790818E-01 0.0000000E+00 11 Na+ 0.4759296E-03 0.4759296E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5829E-15 Mass of aqueous solution: 0.988423E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 81.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6289E-04 -4.201 0.1133E-02 -2.946 3.601 0.1071 CO2,gas 0.8773E-32 -32.057 0.3861E-30 -30.413 0.1227E-26 0.2661E-28 CH4,gas 0.6613E-05 -5.180 0.1061E-03 -3.974 0.3372 0.2026E-01 H2,gas 0.1496E-01 -1.825 0.3022E-01 -1.520 96.06 37.33 H2S,gas 0.2629E-11 -11.580 0.8959E-10 -10.048 0.2848E-06 0.6074E-08 S2,gas 0.1555E-47 -47.808 0.9973E-46 -46.001 0.3170E-42 0.3855E-44 CO,gas 0.3249E-34 -34.488 0.9100E-33 -33.041 0.2893E-29 0.8053E-31 SO3,gas 0.8557E-81 -81.068 0.6851E-79 -79.164 0.2178E-75 0.2121E-77 SO2,gas 0.1196E-50 -50.922 0.7661E-49 -49.116 0.2435E-45 0.2965E-47 HCl,gas 0.2215E-24 -24.655 0.8076E-23 -23.093 0.2567E-19 0.5491E-21 andradite 0.1695E-02 -2.771 0.8612 -0.065 0.9396 0.2237 brucite 0.4214E-01 -1.375 2.458 0.391 2.682 1.038 lizardite 0.2952 -0.530 81.81 1.913 89.25 31.43 magnetite 0.2796E-01 -1.553 6.472 0.811 7.062 1.245 troilite-low 0.6460E-03 -3.190 0.5679E-01 -1.246 0.6196E-01 0.1174E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4185E-02 0.4185E-01 0.7406 -1.509 CO2,gas 0.5838E-30 0.5838E-29 1.1885 -29.159 CH4,gas 0.4400E-03 0.4400E-02 1.2412 -2.263 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2162E-32 0.2162E-31 1.0000 -31.665 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1474E-22 0.1474E-21 1.0000 -21.832 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002912 % Solid products produced: Mass = 91.653886 g Volume = 33.945635 cm3 Porosity: -1.0299% V(tot) - V(min): -.34603E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 81.4990000 g log = 1.9112 Original solution: 999.9993000 g Original solution / Rock added: 12.27 (Water/Rock Ratio), log = 1.0888 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.60586E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 81.4990000 g New total amount of reactant added: 82.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4198E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 82.4990000 Water: Moles liquid = 0.5484E+02 kg liquid = 0.9880E+00 Moles total = 0.5534E+02 kg total = 0.9969E+00 Activity = 0.9999 Stoichiometric ionic strength = .4859272E-02 Osmotic coef. = 0.9508 True ionic strength = .1109327E-01 Chg. balance for total moles = -.4198E-13 Max. difference allowed = 0.2128E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17684E-11 -11.7524 0.15664E-11 -11.8051 0.88577E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21513E-03 -3.6673 0.18969E-03 -3.7219 0.88177E+00 -0.0546 4 SO4-- 0.27108E-30 -30.5669 0.17437E-30 -30.7585 0.64326E+00 -0.1916 5 HCO3- 0.76510E-25 -25.1163 0.67490E-25 -25.1708 0.88210E+00 -0.0545 6 HS- 0.14739E-04 -4.8315 0.12996E-04 -4.8862 0.88180E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34579E-02 -2.4612 0.22173E-02 -2.6542 0.64125E+00 -0.1930 9 Mg++ 0.10488E-06 -6.9793 0.67156E-07 -7.1729 0.64030E+00 -0.1936 10 Fe++ 0.18614E-10 -10.7302 0.11923E-10 -10.9236 0.64051E+00 -0.1935 11 Na+ 0.48392E-03 -3.3152 0.42662E-03 -3.3700 0.88158E+00 -0.0547 12 HSiO3- 0.10836E-06 -6.9651 0.95549E-07 -7.0198 0.88177E+00 -0.0546 13 Ca(HSiO3)+ 0.24525E-08 -8.6104 0.21634E-08 -8.6649 0.88213E+00 -0.0545 14 Mg(HSiO3)+ 0.13208E-12 -12.8791 0.11652E-12 -12.9336 0.88213E+00 -0.0545 15 NaHSiO3,aq 0.27550E-08 -8.5599 0.27550E-08 -8.5599 0.10000E+01 0.0000 16 CH4,aq 0.64737E-05 -5.1888 0.64664E-05 -5.1893 0.99887E+00 -0.0005 26 CaCl+ 0.24276E-06 -6.6148 0.21414E-06 -6.6693 0.88213E+00 -0.0545 27 CaCl2,aq 0.18014E-10 -10.7444 0.18014E-10 -10.7444 0.10000E+01 0.0000 28 CaOH+ 0.23504E-03 -3.6288 0.20734E-03 -3.6833 0.88213E+00 -0.0545 30 HCl,aq 0.58278E-16 -16.2345 0.58278E-16 -16.2345 0.10000E+01 0.0000 35 FeCl+ 0.17689E-14 -14.7523 0.15604E-14 -14.8068 0.88213E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41977E-08 -8.3770 0.37030E-08 -8.4315 0.88213E+00 -0.0545 40 HFeO2- 0.22062E-04 -4.6564 0.19453E-04 -4.7110 0.88177E+00 -0.0546 41 FeO+ 0.60388E-18 -18.2191 0.53270E-18 -18.2735 0.88213E+00 -0.0545 43 FeO2- 0.26106E-10 -10.5833 0.23019E-10 -10.6379 0.88177E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77912E-02 -2.1084 0.77824E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10559E-10 -10.9764 0.93148E-11 -11.0308 0.88213E+00 -0.0545 49 MgOH+ 0.10079E-06 -6.9966 0.88906E-07 -7.0511 0.88213E+00 -0.0545 50 NaCl,aq 0.13487E-07 -7.8701 0.13487E-07 -7.8701 0.10000E+01 0.0000 51 NaOH,aq 0.17078E-05 -5.7676 0.17078E-05 -5.7676 0.10000E+01 0.0000 53 OH- 0.73833E-02 -2.1318 0.65094E-02 -2.1865 0.88164E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4210E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1768421E-11 -.9634250E-02 -.9707712E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999639E+06 0.0000 3 Cl- 0.2151286E-03 0.2153849E-03 0.7633654E+01 8.0831 4 SO4-- 0.2710778E-30 -.1954279E-02 -.1876725E+03 -7.1483 5 HCO3- 0.7651004E-25 0.6473737E-05 0.3948859E+00 -13.3657 6 HS- 0.1473862E-04 0.1969017E-02 0.6509900E+02 6.9189 7 H4SiO4 0.1036664E-08 0.1146046E-06 0.1101183E-01 -8.9844 8 Ca++ 0.3457879E-02 0.3693169E-02 0.1479686E+03 20.9560 9 Mg++ 0.1048814E-06 0.2056783E-06 0.4998888E-02 16.4373 10 Fe++ 0.1861421E-10 0.2208526E-04 0.1233010E+01 12.6866 11 Na+ 0.4839239E-03 0.4856479E-03 0.1116146E+02 8.4351 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2071855E+01 -.9518342E-02 -.2058525E+01 -.3811501E-02 2 H2O 0.5533845E+02 0.5485572E+02 0.4674123E+00 0.1531678E-01 3 Cl- 0.2127936E-03 0.2127936E-03 0.2267027E-24 0.0000000E+00 4 SO4-- 0.1756397E-02 -.1930767E-02 0.7505340E-02 -.3818176E-02 5 HCO3- 0.1307000E-04 0.6395852E-05 0.0000000E+00 0.6674148E-05 6 HS- -.1088056E-02 0.1945328E-02 -.6851560E-02 0.3818176E-02 7 H4SiO4 0.6028139E+00 0.1132258E-06 0.6028138E+00 0.0000000E+00 8 Ca++ 0.8841040E-02 0.3648738E-02 0.5192303E-02 0.0000000E+00 9 Mg++ 0.9391627E+00 0.2032038E-06 0.9391625E+00 0.0000000E+00 10 Fe++ 0.8900891E-01 0.2181955E-04 0.8898709E-01 0.0000000E+00 11 Na+ 0.4798052E-03 0.4798052E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.988278E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 82.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6410E-04 -4.193 0.1154E-02 -2.938 3.601 0.1091 CO2,gas 0.8854E-32 -32.053 0.3897E-30 -30.409 0.1215E-26 0.2686E-28 CH4,gas 0.6674E-05 -5.176 0.1071E-03 -3.970 0.3339 0.2045E-01 H2,gas 0.1525E-01 -1.817 0.3080E-01 -1.511 96.07 38.04 H2S,gas 0.2679E-11 -11.572 0.9131E-10 -10.039 0.2848E-06 0.6190E-08 S2,gas 0.1585E-47 -47.800 0.1016E-45 -45.993 0.3170E-42 0.3929E-44 CO,gas 0.3280E-34 -34.484 0.9187E-33 -33.037 0.2866E-29 0.8131E-31 SO3,gas 0.8721E-81 -81.059 0.6982E-79 -79.156 0.2178E-75 0.2162E-77 SO2,gas 0.1219E-50 -50.914 0.7807E-49 -49.107 0.2435E-45 0.3021E-47 HCl,gas 0.2267E-24 -24.645 0.8266E-23 -23.083 0.2578E-19 0.5620E-21 andradite 0.1731E-02 -2.762 0.8795 -0.056 0.9480 0.2285 brucite 0.4273E-01 -1.369 2.492 0.397 2.686 1.053 lizardite 0.2988 -0.525 82.80 1.918 89.24 31.81 magnetite 0.2829E-01 -1.548 6.549 0.816 7.059 1.259 troilite-low 0.6538E-03 -3.185 0.5747E-01 -1.241 0.6194E-01 0.1189E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4185E-02 0.4185E-01 0.7405 -1.509 CO2,gas 0.5781E-30 0.5781E-29 1.1891 -29.163 CH4,gas 0.4357E-03 0.4357E-02 1.2418 -2.267 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2141E-32 0.2141E-31 1.0000 -31.669 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1480E-22 0.1480E-21 1.0000 -21.830 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.002965 % Solid products produced: Mass = 92.781591 g Volume = 34.362977 cm3 Porosity: -1.0688% V(tot) - V(min): -.36338E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 82.4990000 g log = 1.9164 Original solution: 999.9993000 g Original solution / Rock added: 12.12 (Water/Rock Ratio), log = 1.0836 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.15147E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 82.4990000 g New total amount of reactant added: 83.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4240E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 83.4990000 Water: Moles liquid = 0.5483E+02 kg liquid = 0.9878E+00 Moles total = 0.5534E+02 kg total = 0.9969E+00 Activity = 0.9999 Stoichiometric ionic strength = .4859853E-02 Osmotic coef. = 0.9507 True ionic strength = .1109440E-01 Chg. balance for total moles = -.4240E-13 Max. difference allowed = 0.2137E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17682E-11 -11.7525 0.15662E-11 -11.8052 0.88577E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21608E-03 -3.6654 0.19053E-03 -3.7200 0.88177E+00 -0.0546 4 SO4-- 0.27116E-30 -30.5668 0.17442E-30 -30.7584 0.64325E+00 -0.1916 5 HCO3- 0.75817E-25 -25.1202 0.66878E-25 -25.1747 0.88210E+00 -0.0545 6 HS- 0.14741E-04 -4.8315 0.12998E-04 -4.8861 0.88179E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34569E-02 -2.4613 0.22167E-02 -2.6543 0.64123E+00 -0.1930 9 Mg++ 0.10485E-06 -6.9794 0.67136E-07 -7.1730 0.64029E+00 -0.1936 10 Fe++ 0.18609E-10 -10.7303 0.11919E-10 -10.9238 0.64050E+00 -0.1935 11 Na+ 0.48790E-03 -3.3117 0.43012E-03 -3.3664 0.88157E+00 -0.0547 12 HSiO3- 0.10838E-06 -6.9651 0.95563E-07 -7.0197 0.88177E+00 -0.0546 13 Ca(HSiO3)+ 0.24521E-08 -8.6105 0.21631E-08 -8.6649 0.88212E+00 -0.0545 14 Mg(HSiO3)+ 0.13207E-12 -12.8792 0.11650E-12 -12.9337 0.88212E+00 -0.0545 15 NaHSiO3,aq 0.27780E-08 -8.5563 0.27780E-08 -8.5563 0.10000E+01 0.0000 16 CH4,aq 0.64142E-05 -5.1929 0.64070E-05 -5.1933 0.99887E+00 -0.0005 26 CaCl+ 0.24376E-06 -6.6130 0.21502E-06 -6.6675 0.88212E+00 -0.0545 27 CaCl2,aq 0.18168E-10 -10.7407 0.18168E-10 -10.7407 0.10000E+01 0.0000 28 CaOH+ 0.23501E-03 -3.6289 0.20731E-03 -3.6834 0.88212E+00 -0.0545 30 HCl,aq 0.58527E-16 -16.2326 0.58527E-16 -16.2326 0.10000E+01 0.0000 35 FeCl+ 0.17762E-14 -14.7505 0.15669E-14 -14.8050 0.88212E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41972E-08 -8.3770 0.37024E-08 -8.4315 0.88212E+00 -0.0545 40 HFeO2- 0.22065E-04 -4.6563 0.19456E-04 -4.7109 0.88177E+00 -0.0546 41 FeO+ 0.60379E-18 -18.2191 0.53262E-18 -18.2736 0.88212E+00 -0.0545 43 FeO2- 0.26110E-10 -10.5832 0.23023E-10 -10.6378 0.88177E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77913E-02 -2.1084 0.77825E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10603E-10 -10.9746 0.93531E-11 -11.0290 0.88212E+00 -0.0545 49 MgOH+ 0.10077E-06 -6.9967 0.88893E-07 -7.0511 0.88212E+00 -0.0545 50 NaCl,aq 0.13658E-07 -7.8646 0.13658E-07 -7.8646 0.10000E+01 0.0000 51 NaOH,aq 0.17221E-05 -5.7640 0.17221E-05 -5.7640 0.10000E+01 0.0000 53 OH- 0.73844E-02 -2.1317 0.65103E-02 -2.1864 0.88164E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4175E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1768171E-11 -.9635361E-02 -.9708831E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999638E+06 0.0000 3 Cl- 0.2160772E-03 0.2163347E-03 0.7667316E+01 8.0851 4 SO4-- 0.2711571E-30 -.1954227E-02 -.1876675E+03 -7.1481 5 HCO3- 0.7581660E-25 0.6414201E-05 0.3912543E+00 -13.3696 6 HS- 0.1474082E-04 0.1968968E-02 0.6509737E+02 6.9190 7 H4SiO4 0.1036664E-08 0.1146436E-06 0.1101557E-01 -8.9844 8 Ca++ 0.3456938E-02 0.3692196E-02 0.1479296E+03 20.9560 9 Mg++ 0.1048528E-06 0.2056355E-06 0.4997848E-02 16.4373 10 Fe++ 0.1860916E-10 0.2208861E-04 0.1233197E+01 12.6866 11 Na+ 0.4879043E-03 0.4896428E-03 0.1125327E+02 8.4387 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2096968E+01 -.9518038E-02 -.2083567E+01 -.3883069E-02 2 H2O 0.5533639E+02 0.5484764E+02 0.4731467E+00 0.1560432E-01 3 Cl- 0.2137005E-03 0.2137005E-03 0.2319420E-24 0.0000000E+00 4 SO4-- 0.1777378E-02 -.1930432E-02 0.7597613E-02 -.3889803E-02 5 HCO3- 0.1307000E-04 0.6336101E-05 0.0000000E+00 0.6733899E-05 6 HS- -.1101244E-02 0.1944994E-02 -.6936041E-02 0.3889803E-02 7 H4SiO4 0.6101209E+00 0.1132477E-06 0.6101207E+00 0.0000000E+00 8 Ca++ 0.8948030E-02 0.3647239E-02 0.5300791E-02 0.0000000E+00 9 Mg++ 0.9505467E+00 0.2031316E-06 0.9505464E+00 0.0000000E+00 10 Fe++ 0.9008782E-01 0.2181965E-04 0.9006600E-01 0.0000000E+00 11 Na+ 0.4836808E-03 0.4836808E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.988133E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 83.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6531E-04 -4.185 0.1176E-02 -2.930 3.601 0.1112 CO2,gas 0.8933E-32 -32.049 0.3931E-30 -30.405 0.1204E-26 0.2712E-28 CH4,gas 0.6734E-05 -5.172 0.1080E-03 -3.967 0.3307 0.2065E-01 H2,gas 0.1553E-01 -1.809 0.3138E-01 -1.503 96.07 38.76 H2S,gas 0.2730E-11 -11.564 0.9302E-10 -10.031 0.2848E-06 0.6306E-08 S2,gas 0.1615E-47 -47.792 0.1035E-45 -45.985 0.3170E-42 0.4003E-44 CO,gas 0.3311E-34 -34.480 0.9274E-33 -33.033 0.2840E-29 0.8207E-31 SO3,gas 0.8885E-81 -81.051 0.7113E-79 -79.148 0.2178E-75 0.2202E-77 SO2,gas 0.1242E-50 -50.906 0.7954E-49 -49.099 0.2435E-45 0.3078E-47 HCl,gas 0.2319E-24 -24.635 0.8457E-23 -23.073 0.2589E-19 0.5750E-21 andradite 0.1767E-02 -2.753 0.8979 -0.047 0.9562 0.2333 brucite 0.4332E-01 -1.363 2.527 0.403 2.691 1.067 lizardite 0.3024 -0.519 83.80 1.923 89.24 32.19 magnetite 0.2862E-01 -1.543 6.626 0.821 7.056 1.274 troilite-low 0.6616E-03 -3.179 0.5816E-01 -1.235 0.6193E-01 0.1203E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4185E-02 0.4185E-01 0.7405 -1.509 CO2,gas 0.5725E-30 0.5725E-29 1.1896 -29.167 CH4,gas 0.4315E-03 0.4315E-02 1.2424 -2.271 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2122E-32 0.2122E-31 1.0000 -31.673 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1486E-22 0.1486E-21 1.0000 -21.828 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003018 % Solid products produced: Mass = 93.909296 g Volume = 34.780319 cm3 Porosity: -1.1068% V(tot) - V(min): -.38072E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 83.4990000 g log = 1.9217 Original solution: 999.9993000 g Original solution / Rock added: 11.98 (Water/Rock Ratio), log = 1.0783 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.96938E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32052E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 83.4990000 g New total amount of reactant added: 84.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4237E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 84.4990000 Water: Moles liquid = 0.5482E+02 kg liquid = 0.9877E+00 Moles total = 0.5533E+02 kg total = 0.9969E+00 Activity = 0.9999 Stoichiometric ionic strength = .4860433E-02 Osmotic coef. = 0.9507 True ionic strength = .1109552E-01 Chg. balance for total moles = -.4237E-13 Max. difference allowed = 0.2146E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17679E-11 -11.7525 0.15660E-11 -11.8052 0.88577E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21703E-03 -3.6635 0.19137E-03 -3.7181 0.88176E+00 -0.0546 4 SO4-- 0.27124E-30 -30.5667 0.17447E-30 -30.7583 0.64324E+00 -0.1916 5 HCO3- 0.75136E-25 -25.1242 0.66277E-25 -25.1786 0.88210E+00 -0.0545 6 HS- 0.14743E-04 -4.8314 0.13000E-04 -4.8860 0.88179E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34560E-02 -2.4614 0.22161E-02 -2.6544 0.64122E+00 -0.1930 9 Mg++ 0.10482E-06 -6.9795 0.67117E-07 -7.1732 0.64028E+00 -0.1936 10 Fe++ 0.18604E-10 -10.7304 0.11916E-10 -10.9239 0.64049E+00 -0.1935 11 Na+ 0.49189E-03 -3.3081 0.43363E-03 -3.3629 0.88157E+00 -0.0547 12 HSiO3- 0.10839E-06 -6.9650 0.95577E-07 -7.0196 0.88176E+00 -0.0546 13 Ca(HSiO3)+ 0.24518E-08 -8.6105 0.21628E-08 -8.6650 0.88212E+00 -0.0545 14 Mg(HSiO3)+ 0.13205E-12 -12.8793 0.11648E-12 -12.9337 0.88212E+00 -0.0545 15 NaHSiO3,aq 0.28011E-08 -8.5527 0.28011E-08 -8.5527 0.10000E+01 0.0000 16 CH4,aq 0.63558E-05 -5.1968 0.63486E-05 -5.1973 0.99887E+00 -0.0005 26 CaCl+ 0.24476E-06 -6.6113 0.21591E-06 -6.6657 0.88212E+00 -0.0545 27 CaCl2,aq 0.18322E-10 -10.7370 0.18322E-10 -10.7370 0.10000E+01 0.0000 28 CaOH+ 0.23498E-03 -3.6290 0.20728E-03 -3.6834 0.88212E+00 -0.0545 30 HCl,aq 0.58775E-16 -16.2308 0.58775E-16 -16.2308 0.10000E+01 0.0000 35 FeCl+ 0.17835E-14 -14.7487 0.15733E-14 -14.8032 0.88212E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41966E-08 -8.3771 0.37019E-08 -8.4316 0.88212E+00 -0.0545 40 HFeO2- 0.22069E-04 -4.6562 0.19459E-04 -4.7109 0.88176E+00 -0.0546 41 FeO+ 0.60371E-18 -18.2192 0.53254E-18 -18.2736 0.88212E+00 -0.0545 43 FeO2- 0.26114E-10 -10.5831 0.23026E-10 -10.6378 0.88176E+00 -0.0546 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77913E-02 -2.1084 0.77825E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10646E-10 -10.9728 0.93914E-11 -11.0273 0.88212E+00 -0.0545 49 MgOH+ 0.10076E-06 -6.9967 0.88880E-07 -7.0512 0.88212E+00 -0.0545 50 NaCl,aq 0.13829E-07 -7.8592 0.13829E-07 -7.8592 0.10000E+01 0.0000 51 NaOH,aq 0.17364E-05 -5.7604 0.17364E-05 -5.7604 0.10000E+01 0.0000 53 OH- 0.73855E-02 -2.1316 0.65113E-02 -2.1863 0.88163E+00 -0.0547 56 H2S,aq 0.19720E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4259E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1767921E-11 -.9636472E-02 -.9709950E+01 0.0000 2 H2O 0.1000000E+01 0.5552371E+02 0.9999637E+06 0.0000 3 Cl- 0.2170261E-03 0.2172847E-03 0.7700988E+01 8.0871 4 SO4-- 0.2712365E-30 -.1954177E-02 -.1876627E+03 -7.1478 5 HCO3- 0.7513616E-25 0.6355779E-05 0.3876906E+00 -13.3734 6 HS- 0.1474302E-04 0.1968920E-02 0.6509576E+02 6.9192 7 H4SiO4 0.1036664E-08 0.1146827E-06 0.1101932E-01 -8.9844 8 Ca++ 0.3455997E-02 0.3691223E-02 0.1478906E+03 20.9560 9 Mg++ 0.1048242E-06 0.2055928E-06 0.4996809E-02 16.4373 10 Fe++ 0.1860411E-10 0.2209196E-04 0.1233384E+01 12.6866 11 Na+ 0.4918858E-03 0.4936388E-03 0.1134511E+02 8.4423 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2122082E+01 -.9517735E-02 -.2108610E+01 -.3954637E-02 2 H2O 0.5533434E+02 0.5483957E+02 0.4788811E+00 0.1589185E-01 3 Cl- 0.2146074E-03 0.2146074E-03 0.2372176E-24 0.0000000E+00 4 SO4-- 0.1798359E-02 -.1930098E-02 0.7689886E-02 -.3961430E-02 5 HCO3- 0.1307000E-04 0.6277466E-05 0.0000000E+00 0.6792534E-05 6 HS- -.1114433E-02 0.1944660E-02 -.7020522E-02 0.3961430E-02 7 H4SiO4 0.6174278E+00 0.1132696E-06 0.6174277E+00 0.0000000E+00 8 Ca++ 0.9055020E-02 0.3645741E-02 0.5409280E-02 0.0000000E+00 9 Mg++ 0.9619306E+00 0.2030595E-06 0.9619304E+00 0.0000000E+00 10 Fe++ 0.9116673E-01 0.2181975E-04 0.9114491E-01 0.0000000E+00 11 Na+ 0.4875564E-03 0.4875564E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.987987E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 84.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6651E-04 -4.177 0.1198E-02 -2.922 3.602 0.1132 CO2,gas 0.9011E-32 -32.045 0.3966E-30 -30.402 0.1192E-26 0.2736E-28 CH4,gas 0.6793E-05 -5.168 0.1090E-03 -3.963 0.3276 0.2083E-01 H2,gas 0.1582E-01 -1.801 0.3195E-01 -1.495 96.07 39.47 H2S,gas 0.2780E-11 -11.556 0.9474E-10 -10.023 0.2848E-06 0.6423E-08 S2,gas 0.1645E-47 -47.784 0.1054E-45 -45.977 0.3170E-42 0.4077E-44 CO,gas 0.3341E-34 -34.476 0.9358E-33 -33.029 0.2814E-29 0.8282E-31 SO3,gas 0.9048E-81 -81.043 0.7244E-79 -79.140 0.2178E-75 0.2243E-77 SO2,gas 0.1264E-50 -50.898 0.8100E-49 -49.091 0.2435E-45 0.3135E-47 HCl,gas 0.2372E-24 -24.625 0.8649E-23 -23.063 0.2600E-19 0.5880E-21 andradite 0.1803E-02 -2.744 0.9163 -0.038 0.9641 0.2381 brucite 0.4390E-01 -1.358 2.561 0.408 2.695 1.081 lizardite 0.3060 -0.514 84.80 1.928 89.23 32.58 magnetite 0.2896E-01 -1.538 6.703 0.826 7.053 1.289 troilite-low 0.6694E-03 -3.174 0.5884E-01 -1.230 0.6191E-01 0.1217E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4185E-02 0.4185E-01 0.7405 -1.509 CO2,gas 0.5670E-30 0.5670E-29 1.1901 -29.171 CH4,gas 0.4274E-03 0.4274E-02 1.2429 -2.275 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2102E-32 0.2102E-31 1.0000 -31.677 SO3,gas 0.5694E-79 0.5694E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1493E-22 0.1493E-21 1.0000 -21.826 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003071 % Solid products produced: Mass = 95.037001 g Volume = 35.197661 cm3 Porosity: -1.1439% V(tot) - V(min): -.39806E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 84.4990000 g log = 1.9269 Original solution: 999.9993000 g Original solution / Rock added: 11.83 (Water/Rock Ratio), log = 1.0731 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.18176E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.54528E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 84.4990000 g New total amount of reactant added: 85.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4235E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 85.4990000 Water: Moles liquid = 0.5482E+02 kg liquid = 0.9875E+00 Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999 Stoichiometric ionic strength = .4861012E-02 Osmotic coef. = 0.9507 True ionic strength = .1109665E-01 Chg. balance for total moles = -.4235E-13 Max. difference allowed = 0.2155E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17677E-11 -11.7526 0.15657E-11 -11.8053 0.88576E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21798E-03 -3.6616 0.19220E-03 -3.7162 0.88176E+00 -0.0547 4 SO4-- 0.27132E-30 -30.5665 0.17452E-30 -30.7582 0.64323E+00 -0.1916 5 HCO3- 0.74468E-25 -25.1280 0.65688E-25 -25.1825 0.88209E+00 -0.0545 6 HS- 0.14745E-04 -4.8313 0.13002E-04 -4.8860 0.88179E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34551E-02 -2.4615 0.22154E-02 -2.6545 0.64121E+00 -0.1930 9 Mg++ 0.10480E-06 -6.9797 0.67097E-07 -7.1733 0.64027E+00 -0.1936 10 Fe++ 0.18599E-10 -10.7305 0.11912E-10 -10.9240 0.64048E+00 -0.1935 11 Na+ 0.49587E-03 -3.3046 0.43714E-03 -3.3594 0.88156E+00 -0.0547 12 HSiO3- 0.10841E-06 -6.9649 0.95591E-07 -7.0196 0.88176E+00 -0.0547 13 Ca(HSiO3)+ 0.24514E-08 -8.6106 0.21624E-08 -8.6651 0.88212E+00 -0.0545 14 Mg(HSiO3)+ 0.13203E-12 -12.8793 0.11646E-12 -12.9338 0.88212E+00 -0.0545 15 NaHSiO3,aq 0.28242E-08 -8.5491 0.28242E-08 -8.5491 0.10000E+01 0.0000 16 CH4,aq 0.62984E-05 -5.2008 0.62913E-05 -5.2013 0.99887E+00 -0.0005 26 CaCl+ 0.24576E-06 -6.6095 0.21679E-06 -6.6640 0.88212E+00 -0.0545 27 CaCl2,aq 0.18477E-10 -10.7334 0.18477E-10 -10.7334 0.10000E+01 0.0000 28 CaOH+ 0.23495E-03 -3.6290 0.20725E-03 -3.6835 0.88212E+00 -0.0545 30 HCl,aq 0.59023E-16 -16.2290 0.59023E-16 -16.2290 0.10000E+01 0.0000 35 FeCl+ 0.17908E-14 -14.7470 0.15797E-14 -14.8014 0.88212E+00 -0.0545 38 FeO,aq 0.19180E-07 -7.7171 0.19180E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41960E-08 -8.3772 0.37014E-08 -8.4316 0.88212E+00 -0.0545 40 HFeO2- 0.22072E-04 -4.6562 0.19462E-04 -4.7108 0.88176E+00 -0.0547 41 FeO+ 0.60362E-18 -18.2192 0.53246E-18 -18.2737 0.88212E+00 -0.0545 43 FeO2- 0.26118E-10 -10.5831 0.23029E-10 -10.6377 0.88176E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77913E-02 -2.1084 0.77825E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10690E-10 -10.9710 0.94297E-11 -11.0255 0.88212E+00 -0.0545 49 MgOH+ 0.10074E-06 -6.9968 0.88868E-07 -7.0513 0.88212E+00 -0.0545 50 NaCl,aq 0.14002E-07 -7.8538 0.14002E-07 -7.8538 0.10000E+01 0.0000 51 NaOH,aq 0.17507E-05 -5.7568 0.17507E-05 -5.7568 0.10000E+01 0.0000 53 OH- 0.73866E-02 -2.1316 0.65122E-02 -2.1863 0.88163E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4117E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1767672E-11 -.9637584E-02 -.9711069E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999636E+06 0.0000 3 Cl- 0.2179753E-03 0.2182351E-03 0.7734669E+01 8.0890 4 SO4-- 0.2713161E-30 -.1954127E-02 -.1876579E+03 -7.1476 5 HCO3- 0.7446835E-25 0.6298439E-05 0.3841929E+00 -13.3772 6 HS- 0.1474522E-04 0.1968872E-02 0.6509419E+02 6.9193 7 H4SiO4 0.1036664E-08 0.1147217E-06 0.1102308E-01 -8.9844 8 Ca++ 0.3455055E-02 0.3690249E-02 0.1478516E+03 20.9560 9 Mg++ 0.1047956E-06 0.2055500E-06 0.4995769E-02 16.4373 10 Fe++ 0.1859906E-10 0.2209531E-04 0.1233571E+01 12.6866 11 Na+ 0.4958686E-03 0.4976361E-03 0.1143698E+02 8.4459 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2147196E+01 -.9517432E-02 -.2133652E+01 -.4026205E-02 2 H2O 0.5533229E+02 0.5483150E+02 0.4846154E+00 0.1617939E-01 3 Cl- 0.2155143E-03 0.2155143E-03 0.2425294E-24 0.0000000E+00 4 SO4-- 0.1819340E-02 -.1929765E-02 0.7782160E-02 -.4033055E-02 5 HCO3- 0.1307000E-04 0.6219916E-05 0.0000000E+00 0.6850084E-05 6 HS- -.1127622E-02 0.1944326E-02 -.7105003E-02 0.4033055E-02 7 H4SiO4 0.6247347E+00 0.1132915E-06 0.6247346E+00 0.0000000E+00 8 Ca++ 0.9162010E-02 0.3644243E-02 0.5517768E-02 0.0000000E+00 9 Mg++ 0.9733145E+00 0.2029874E-06 0.9733143E+00 0.0000000E+00 10 Fe++ 0.9224564E-01 0.2181985E-04 0.9222382E-01 0.0000000E+00 11 Na+ 0.4914320E-03 0.4914320E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.987842E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 85.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6772E-04 -4.169 0.1220E-02 -2.914 3.602 0.1152 CO2,gas 0.9087E-32 -32.042 0.3999E-30 -30.398 0.1181E-26 0.2761E-28 CH4,gas 0.6850E-05 -5.164 0.1099E-03 -3.959 0.3245 0.2102E-01 H2,gas 0.1610E-01 -1.793 0.3253E-01 -1.488 96.07 40.18 H2S,gas 0.2830E-11 -11.548 0.9645E-10 -10.016 0.2848E-06 0.6539E-08 S2,gas 0.1674E-47 -47.776 0.1074E-45 -45.969 0.3170E-42 0.4150E-44 CO,gas 0.3371E-34 -34.472 0.9442E-33 -33.025 0.2788E-29 0.8356E-31 SO3,gas 0.9212E-81 -81.036 0.7375E-79 -79.132 0.2178E-75 0.2283E-77 SO2,gas 0.1287E-50 -50.890 0.8247E-49 -49.084 0.2435E-45 0.3191E-47 HCl,gas 0.2425E-24 -24.615 0.8843E-23 -23.053 0.2611E-19 0.6012E-21 andradite 0.1839E-02 -2.735 0.9347 -0.029 0.9720 0.2428 brucite 0.4449E-01 -1.352 2.595 0.414 2.699 1.096 lizardite 0.3096 -0.509 85.79 1.933 89.22 32.96 magnetite 0.2929E-01 -1.533 6.780 0.831 7.051 1.304 troilite-low 0.6772E-03 -3.169 0.5953E-01 -1.225 0.6190E-01 0.1231E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4186E-02 0.4186E-01 0.7404 -1.509 CO2,gas 0.5616E-30 0.5616E-29 1.1907 -29.175 CH4,gas 0.4234E-03 0.4234E-02 1.2434 -2.279 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2083E-32 0.2083E-31 1.0000 -31.681 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1499E-22 0.1499E-21 1.0000 -21.824 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003124 % Solid products produced: Mass = 96.164706 g Volume = 35.615003 cm3 Porosity: -1.1801% V(tot) - V(min): -.41540E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 85.4990000 g log = 1.9320 Original solution: 999.9993000 g Original solution / Rock added: 11.70 (Water/Rock Ratio), log = 1.0680 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.12117E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.48469E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.16964E-10 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94519E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 85.4990000 g New total amount of reactant added: 86.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4232E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 86.4990000 Water: Moles liquid = 0.5481E+02 kg liquid = 0.9874E+00 Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999 Stoichiometric ionic strength = .4861591E-02 Osmotic coef. = 0.9507 True ionic strength = .1109777E-01 Chg. balance for total moles = -.4232E-13 Max. difference allowed = 0.2164E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17674E-11 -11.7527 0.15655E-11 -11.8053 0.88576E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21892E-03 -3.6597 0.19304E-03 -3.7144 0.88175E+00 -0.0547 4 SO4-- 0.27140E-30 -30.5664 0.17457E-30 -30.7580 0.64322E+00 -0.1916 5 HCO3- 0.73813E-25 -25.1319 0.65109E-25 -25.1864 0.88209E+00 -0.0545 6 HS- 0.14747E-04 -4.8313 0.13004E-04 -4.8859 0.88178E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34541E-02 -2.4617 0.22148E-02 -2.6547 0.64120E+00 -0.1930 9 Mg++ 0.10477E-06 -6.9798 0.67078E-07 -7.1734 0.64025E+00 -0.1936 10 Fe++ 0.18594E-10 -10.7306 0.11909E-10 -10.9241 0.64046E+00 -0.1935 11 Na+ 0.49985E-03 -3.3012 0.44065E-03 -3.3559 0.88156E+00 -0.0547 12 HSiO3- 0.10843E-06 -6.9649 0.95605E-07 -7.0195 0.88175E+00 -0.0547 13 Ca(HSiO3)+ 0.24511E-08 -8.6106 0.21621E-08 -8.6651 0.88211E+00 -0.0545 14 Mg(HSiO3)+ 0.13201E-12 -12.8794 0.11645E-12 -12.9339 0.88211E+00 -0.0545 15 NaHSiO3,aq 0.28473E-08 -8.5456 0.28473E-08 -8.5456 0.10000E+01 0.0000 16 CH4,aq 0.62421E-05 -5.2047 0.62351E-05 -5.2052 0.99887E+00 -0.0005 26 CaCl+ 0.24675E-06 -6.6077 0.21767E-06 -6.6622 0.88211E+00 -0.0545 27 CaCl2,aq 0.18633E-10 -10.7297 0.18633E-10 -10.7297 0.10000E+01 0.0000 28 CaOH+ 0.23491E-03 -3.6291 0.20722E-03 -3.6836 0.88211E+00 -0.0545 30 HCl,aq 0.59271E-16 -16.2272 0.59271E-16 -16.2272 0.10000E+01 0.0000 35 FeCl+ 0.17981E-14 -14.7452 0.15861E-14 -14.7997 0.88211E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41954E-08 -8.3772 0.37008E-08 -8.4317 0.88211E+00 -0.0545 40 HFeO2- 0.22075E-04 -4.6561 0.19465E-04 -4.7107 0.88175E+00 -0.0547 41 FeO+ 0.60354E-18 -18.2193 0.53239E-18 -18.2738 0.88211E+00 -0.0545 43 FeO2- 0.26122E-10 -10.5830 0.23033E-10 -10.6377 0.88175E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77913E-02 -2.1084 0.77826E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10733E-10 -10.9693 0.94680E-11 -11.0237 0.88211E+00 -0.0545 49 MgOH+ 0.10073E-06 -6.9968 0.88855E-07 -7.0513 0.88211E+00 -0.0545 50 NaCl,aq 0.14176E-07 -7.8484 0.14176E-07 -7.8484 0.10000E+01 0.0000 51 NaOH,aq 0.17650E-05 -5.7533 0.17650E-05 -5.7533 0.10000E+01 0.0000 53 OH- 0.73877E-02 -2.1315 0.65132E-02 -2.1862 0.88162E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4259E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1767422E-11 -.9638696E-02 -.9712189E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999635E+06 0.0000 3 Cl- 0.2189247E-03 0.2191857E-03 0.7768361E+01 8.0910 4 SO4-- 0.2713958E-30 -.1954078E-02 -.1876532E+03 -7.1474 5 HCO3- 0.7381281E-25 0.6242149E-05 0.3807593E+00 -13.3810 6 HS- 0.1474742E-04 0.1968826E-02 0.6509265E+02 6.9194 7 H4SiO4 0.1036664E-08 0.1147608E-06 0.1102683E-01 -8.9844 8 Ca++ 0.3454113E-02 0.3689275E-02 0.1478125E+03 20.9560 9 Mg++ 0.1047670E-06 0.2055072E-06 0.4994729E-02 16.4373 10 Fe++ 0.1859401E-10 0.2209867E-04 0.1233758E+01 12.6866 11 Na+ 0.4998524E-03 0.5016345E-03 0.1152887E+02 8.4494 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2172310E+01 -.9517129E-02 -.2158695E+01 -.4097773E-02 2 H2O 0.5533024E+02 0.5482343E+02 0.4903498E+00 0.1646693E-01 3 Cl- 0.2164213E-03 0.2164213E-03 0.2478774E-24 0.0000000E+00 4 SO4-- 0.1840320E-02 -.1929433E-02 0.7874433E-02 -.4104680E-02 5 HCO3- 0.1307000E-04 0.6163420E-05 0.0000000E+00 0.6906580E-05 6 HS- -.1140810E-02 0.1943994E-02 -.7189485E-02 0.4104680E-02 7 H4SiO4 0.6320416E+00 0.1133134E-06 0.6320415E+00 0.0000000E+00 8 Ca++ 0.9269000E-02 0.3642744E-02 0.5626256E-02 0.0000000E+00 9 Mg++ 0.9846984E+00 0.2029153E-06 0.9846982E+00 0.0000000E+00 10 Fe++ 0.9332454E-01 0.2181995E-04 0.9330272E-01 0.0000000E+00 11 Na+ 0.4953076E-03 0.4953076E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2498E-15 Mass of aqueous solution: 0.987697E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 86.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.6893E-04 -4.162 0.1241E-02 -2.906 3.602 0.1173 CO2,gas 0.9161E-32 -32.038 0.4032E-30 -30.394 0.1170E-26 0.2785E-28 CH4,gas 0.6907E-05 -5.161 0.1108E-03 -3.956 0.3215 0.2120E-01 H2,gas 0.1639E-01 -1.785 0.3311E-01 -1.480 96.08 40.90 H2S,gas 0.2880E-11 -11.541 0.9816E-10 -10.008 0.2848E-06 0.6655E-08 S2,gas 0.1704E-47 -47.769 0.1093E-45 -45.962 0.3170E-42 0.4224E-44 CO,gas 0.3400E-34 -34.469 0.9523E-33 -33.021 0.2763E-29 0.8428E-31 SO3,gas 0.9375E-81 -81.028 0.7506E-79 -79.125 0.2178E-75 0.2324E-77 SO2,gas 0.1310E-50 -50.883 0.8393E-49 -49.076 0.2436E-45 0.3248E-47 HCl,gas 0.2479E-24 -24.606 0.9038E-23 -23.044 0.2622E-19 0.6145E-21 andradite 0.1875E-02 -2.727 0.9531 -0.021 0.9796 0.2476 brucite 0.4508E-01 -1.346 2.629 0.420 2.702 1.110 lizardite 0.3132 -0.504 86.79 1.938 89.21 33.34 magnetite 0.2962E-01 -1.528 6.858 0.836 7.048 1.319 troilite-low 0.6849E-03 -3.164 0.6021E-01 -1.220 0.6189E-01 0.1245E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4186E-02 0.4186E-01 0.7404 -1.509 CO2,gas 0.5564E-30 0.5564E-29 1.1912 -29.179 CH4,gas 0.4194E-03 0.4194E-02 1.2440 -2.283 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2065E-32 0.2065E-31 1.0000 -31.685 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1505E-22 0.1505E-21 1.0000 -21.822 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003176 % Solid products produced: Mass = 97.292411 g Volume = 36.032345 cm3 Porosity: -1.2156% V(tot) - V(min): -.43274E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 86.4990000 g log = 1.9370 Original solution: 999.9993000 g Original solution / Rock added: 11.56 (Water/Rock Ratio), log = 1.0630 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.20599E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.14541E-10 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 86.4990000 g New total amount of reactant added: 87.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4229E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 87.4990000 Water: Moles liquid = 0.5480E+02 kg liquid = 0.9872E+00 Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999 Stoichiometric ionic strength = .4862170E-02 Osmotic coef. = 0.9507 True ionic strength = .1109890E-01 Chg. balance for total moles = -.4229E-13 Max. difference allowed = 0.2173E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17672E-11 -11.7527 0.15653E-11 -11.8054 0.88575E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.21987E-03 -3.6578 0.19387E-03 -3.7125 0.88175E+00 -0.0547 4 SO4-- 0.27148E-30 -30.5663 0.17461E-30 -30.7579 0.64320E+00 -0.1917 5 HCO3- 0.73169E-25 -25.1357 0.64541E-25 -25.1902 0.88208E+00 -0.0545 6 HS- 0.14750E-04 -4.8312 0.13006E-04 -4.8859 0.88178E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34532E-02 -2.4618 0.22141E-02 -2.6548 0.64119E+00 -0.1930 9 Mg++ 0.10474E-06 -6.9799 0.67058E-07 -7.1735 0.64024E+00 -0.1937 10 Fe++ 0.18589E-10 -10.7307 0.11905E-10 -10.9243 0.64045E+00 -0.1935 11 Na+ 0.50384E-03 -3.2977 0.44416E-03 -3.3525 0.88155E+00 -0.0548 12 HSiO3- 0.10844E-06 -6.9648 0.95619E-07 -7.0195 0.88175E+00 -0.0547 13 Ca(HSiO3)+ 0.24507E-08 -8.6107 0.21618E-08 -8.6652 0.88211E+00 -0.0545 14 Mg(HSiO3)+ 0.13199E-12 -12.8795 0.11643E-12 -12.9339 0.88211E+00 -0.0545 15 NaHSiO3,aq 0.28704E-08 -8.5421 0.28704E-08 -8.5421 0.10000E+01 0.0000 16 CH4,aq 0.61869E-05 -5.2085 0.61799E-05 -5.2090 0.99887E+00 -0.0005 26 CaCl+ 0.24775E-06 -6.6060 0.21854E-06 -6.6605 0.88211E+00 -0.0545 27 CaCl2,aq 0.18790E-10 -10.7261 0.18790E-10 -10.7261 0.10000E+01 0.0000 28 CaOH+ 0.23488E-03 -3.6292 0.20719E-03 -3.6836 0.88211E+00 -0.0545 30 HCl,aq 0.59519E-16 -16.2253 0.59519E-16 -16.2253 0.10000E+01 0.0000 35 FeCl+ 0.18053E-14 -14.7434 0.15925E-14 -14.7979 0.88211E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41948E-08 -8.3773 0.37003E-08 -8.4318 0.88211E+00 -0.0545 40 HFeO2- 0.22079E-04 -4.6560 0.19468E-04 -4.7107 0.88175E+00 -0.0547 41 FeO+ 0.60345E-18 -18.2194 0.53231E-18 -18.2738 0.88211E+00 -0.0545 43 FeO2- 0.26125E-10 -10.5829 0.23036E-10 -10.6376 0.88175E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77914E-02 -2.1084 0.77826E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10777E-10 -10.9675 0.95062E-11 -11.0220 0.88211E+00 -0.0545 49 MgOH+ 0.10072E-06 -6.9969 0.88842E-07 -7.0514 0.88211E+00 -0.0545 50 NaCl,aq 0.14351E-07 -7.8431 0.14351E-07 -7.8431 0.10000E+01 0.0000 51 NaOH,aq 0.17793E-05 -5.7498 0.17793E-05 -5.7498 0.10000E+01 0.0000 53 OH- 0.73888E-02 -2.1314 0.65141E-02 -2.1861 0.88162E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4242E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1767171E-11 -.9639809E-02 -.9713309E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999634E+06 0.0000 3 Cl- 0.2198745E-03 0.2201366E-03 0.7802062E+01 8.0929 4 SO4-- 0.2714756E-30 -.1954031E-02 -.1876486E+03 -7.1471 5 HCO3- 0.7316920E-25 0.6186882E-05 0.3773881E+00 -13.3848 6 HS- 0.1474963E-04 0.1968781E-02 0.6509114E+02 6.9195 7 H4SiO4 0.1036664E-08 0.1147999E-06 0.1103059E-01 -8.9844 8 Ca++ 0.3453171E-02 0.3688301E-02 0.1477735E+03 20.9560 9 Mg++ 0.1047384E-06 0.2054645E-06 0.4993689E-02 16.4373 10 Fe++ 0.1858896E-10 0.2210202E-04 0.1233945E+01 12.6866 11 Na+ 0.5038375E-03 0.5056340E-03 0.1162079E+02 8.4529 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2197424E+01 -.9516826E-02 -.2183738E+01 -.4169342E-02 2 H2O 0.5532819E+02 0.5481535E+02 0.4960842E+00 0.1675446E-01 3 Cl- 0.2173282E-03 0.2173282E-03 0.2532616E-24 0.0000000E+00 4 SO4-- 0.1861301E-02 -.1929102E-02 0.7966706E-02 -.4176304E-02 5 HCO3- 0.1307000E-04 0.6107950E-05 0.0000000E+00 0.6962050E-05 6 HS- -.1153999E-02 0.1943663E-02 -.7273966E-02 0.4176304E-02 7 H4SiO4 0.6393486E+00 0.1133353E-06 0.6393484E+00 0.0000000E+00 8 Ca++ 0.9375990E-02 0.3641247E-02 0.5734744E-02 0.0000000E+00 9 Mg++ 0.9960824E+00 0.2028432E-06 0.9960822E+00 0.0000000E+00 10 Fe++ 0.9440345E-01 0.2182005E-04 0.9438163E-01 0.0000000E+00 11 Na+ 0.4991832E-03 0.4991832E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.987551E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 87.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7013E-04 -4.154 0.1263E-02 -2.899 3.602 0.1193 CO2,gas 0.9235E-32 -32.035 0.4064E-30 -30.391 0.1159E-26 0.2808E-28 CH4,gas 0.6962E-05 -5.157 0.1117E-03 -3.952 0.3185 0.2138E-01 H2,gas 0.1668E-01 -1.778 0.3369E-01 -1.473 96.08 41.61 H2S,gas 0.2931E-11 -11.533 0.9988E-10 -10.001 0.2849E-06 0.6771E-08 S2,gas 0.1734E-47 -47.761 0.1112E-45 -45.954 0.3170E-42 0.4298E-44 CO,gas 0.3429E-34 -34.465 0.9604E-33 -33.018 0.2739E-29 0.8500E-31 SO3,gas 0.9539E-81 -81.021 0.7637E-79 -79.117 0.2178E-75 0.2365E-77 SO2,gas 0.1333E-50 -50.875 0.8540E-49 -49.069 0.2436E-45 0.3305E-47 HCl,gas 0.2533E-24 -24.596 0.9234E-23 -23.035 0.2634E-19 0.6278E-21 andradite 0.1912E-02 -2.719 0.9714 -0.013 0.9870 0.2524 brucite 0.4566E-01 -1.340 2.663 0.425 2.706 1.125 lizardite 0.3168 -0.499 87.79 1.943 89.20 33.73 magnetite 0.2996E-01 -1.524 6.935 0.841 7.046 1.334 troilite-low 0.6927E-03 -3.159 0.6090E-01 -1.215 0.6187E-01 0.1259E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4186E-02 0.4186E-01 0.7404 -1.509 CO2,gas 0.5512E-30 0.5512E-29 1.1917 -29.183 CH4,gas 0.4155E-03 0.4155E-02 1.2445 -2.286 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2046E-32 0.2046E-31 1.0000 -31.689 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1512E-22 0.1512E-21 1.0000 -21.821 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003229 % Solid products produced: Mass = 98.420116 g Volume = 36.449687 cm3 Porosity: -1.2503% V(tot) - V(min): -.45009E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 87.4990000 g log = 1.9420 Original solution: 999.9993000 g Original solution / Rock added: 11.43 (Water/Rock Ratio), log = 1.0580 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39105E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 87.4990000 g New total amount of reactant added: 88.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4249E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 88.4990000 Water: Moles liquid = 0.5479E+02 kg liquid = 0.9871E+00 Moles total = 0.5533E+02 kg total = 0.9967E+00 Activity = 0.9999 Stoichiometric ionic strength = .4862749E-02 Osmotic coef. = 0.9507 True ionic strength = .1110003E-01 Chg. balance for total moles = -.4249E-13 Max. difference allowed = 0.2182E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17669E-11 -11.7528 0.15651E-11 -11.8055 0.88575E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22082E-03 -3.6560 0.19471E-03 -3.7106 0.88175E+00 -0.0547 4 SO4-- 0.27156E-30 -30.5661 0.17466E-30 -30.7578 0.64319E+00 -0.1917 5 HCO3- 0.72537E-25 -25.1394 0.63983E-25 -25.1939 0.88208E+00 -0.0545 6 HS- 0.14752E-04 -4.8312 0.13008E-04 -4.8858 0.88177E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34522E-02 -2.4619 0.22135E-02 -2.6549 0.64117E+00 -0.1930 9 Mg++ 0.10471E-06 -6.9800 0.67038E-07 -7.1737 0.64023E+00 -0.1937 10 Fe++ 0.18584E-10 -10.7309 0.11902E-10 -10.9244 0.64044E+00 -0.1935 11 Na+ 0.50782E-03 -3.2943 0.44767E-03 -3.3490 0.88155E+00 -0.0548 12 HSiO3- 0.10846E-06 -6.9647 0.95633E-07 -7.0194 0.88175E+00 -0.0547 13 Ca(HSiO3)+ 0.24504E-08 -8.6108 0.21615E-08 -8.6652 0.88210E+00 -0.0545 14 Mg(HSiO3)+ 0.13197E-12 -12.8795 0.11641E-12 -12.9340 0.88210E+00 -0.0545 15 NaHSiO3,aq 0.28935E-08 -8.5386 0.28935E-08 -8.5386 0.10000E+01 0.0000 16 CH4,aq 0.61326E-05 -5.2124 0.61257E-05 -5.2128 0.99887E+00 -0.0005 26 CaCl+ 0.24875E-06 -6.6042 0.21942E-06 -6.6587 0.88210E+00 -0.0545 27 CaCl2,aq 0.18947E-10 -10.7225 0.18947E-10 -10.7225 0.10000E+01 0.0000 28 CaOH+ 0.23485E-03 -3.6292 0.20716E-03 -3.6837 0.88210E+00 -0.0545 30 HCl,aq 0.59767E-16 -16.2235 0.59767E-16 -16.2235 0.10000E+01 0.0000 35 FeCl+ 0.18126E-14 -14.7417 0.15989E-14 -14.7962 0.88210E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41942E-08 -8.3773 0.36997E-08 -8.4318 0.88210E+00 -0.0545 40 HFeO2- 0.22082E-04 -4.6560 0.19471E-04 -4.7106 0.88175E+00 -0.0547 41 FeO+ 0.60336E-18 -18.2194 0.53223E-18 -18.2739 0.88210E+00 -0.0545 43 FeO2- 0.26129E-10 -10.5829 0.23039E-10 -10.6375 0.88175E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77914E-02 -2.1084 0.77826E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10820E-10 -10.9658 0.95445E-11 -11.0202 0.88210E+00 -0.0545 49 MgOH+ 0.10070E-06 -6.9970 0.88829E-07 -7.0514 0.88210E+00 -0.0545 50 NaCl,aq 0.14527E-07 -7.8378 0.14527E-07 -7.8378 0.10000E+01 0.0000 51 NaOH,aq 0.17936E-05 -5.7463 0.17936E-05 -5.7463 0.10000E+01 0.0000 53 OH- 0.73899E-02 -2.1314 0.65151E-02 -2.1861 0.88161E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4355E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1766921E-11 -.9640922E-02 -.9714430E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999634E+06 0.0000 3 Cl- 0.2208245E-03 0.2210878E-03 0.7835773E+01 8.0949 4 SO4-- 0.2715556E-30 -.1953984E-02 -.1876441E+03 -7.1469 5 HCO3- 0.7253720E-25 0.6132608E-05 0.3740774E+00 -13.3885 6 HS- 0.1475183E-04 0.1968736E-02 0.6508965E+02 6.9197 7 H4SiO4 0.1036664E-08 0.1148390E-06 0.1103435E-01 -8.9844 8 Ca++ 0.3452229E-02 0.3687327E-02 0.1477344E+03 20.9560 9 Mg++ 0.1047098E-06 0.2054217E-06 0.4992649E-02 16.4373 10 Fe++ 0.1858390E-10 0.2210538E-04 0.1234133E+01 12.6866 11 Na+ 0.5078237E-03 0.5096348E-03 0.1171273E+02 8.4564 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2222538E+01 -.9516523E-02 -.2208780E+01 -.4240910E-02 2 H2O 0.5532614E+02 0.5480728E+02 0.5018186E+00 0.1704200E-01 3 Cl- 0.2182351E-03 0.2182351E-03 0.2586820E-24 0.0000000E+00 4 SO4-- 0.1882282E-02 -.1928771E-02 0.8058980E-02 -.4247927E-02 5 HCO3- 0.1307000E-04 0.6053477E-05 0.0000000E+00 0.7016523E-05 6 HS- -.1167188E-02 0.1943333E-02 -.7358447E-02 0.4247927E-02 7 H4SiO4 0.6466555E+00 0.1133572E-06 0.6466554E+00 0.0000000E+00 8 Ca++ 0.9482980E-02 0.3639749E-02 0.5843232E-02 0.0000000E+00 9 Mg++ 0.1007466E+01 0.2027711E-06 0.1007466E+01 0.0000000E+00 10 Fe++ 0.9548236E-01 0.2182015E-04 0.9546054E-01 0.0000000E+00 11 Na+ 0.5030588E-03 0.5030588E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3886E-15 Mass of aqueous solution: 0.987406E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 88.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7134E-04 -4.147 0.1285E-02 -2.891 3.603 0.1214 CO2,gas 0.9307E-32 -32.031 0.4096E-30 -30.388 0.1148E-26 0.2831E-28 CH4,gas 0.7017E-05 -5.154 0.1125E-03 -3.949 0.3156 0.2155E-01 H2,gas 0.1696E-01 -1.770 0.3427E-01 -1.465 96.08 42.33 H2S,gas 0.2981E-11 -11.526 0.1016E-09 -9.993 0.2849E-06 0.6887E-08 S2,gas 0.1763E-47 -47.754 0.1131E-45 -45.947 0.3171E-42 0.4371E-44 CO,gas 0.3457E-34 -34.461 0.9683E-33 -33.014 0.2715E-29 0.8569E-31 SO3,gas 0.9702E-81 -81.013 0.7768E-79 -79.110 0.2178E-75 0.2405E-77 SO2,gas 0.1356E-50 -50.868 0.8686E-49 -49.061 0.2436E-45 0.3361E-47 HCl,gas 0.2587E-24 -24.587 0.9432E-23 -23.025 0.2645E-19 0.6413E-21 andradite 0.1948E-02 -2.710 0.9898 -0.004 0.9943 0.2572 brucite 0.4625E-01 -1.335 2.698 0.431 2.710 1.139 lizardite 0.3204 -0.494 88.79 1.948 89.19 34.11 magnetite 0.3029E-01 -1.519 7.012 0.846 7.044 1.348 troilite-low 0.7005E-03 -3.155 0.6158E-01 -1.211 0.6186E-01 0.1274E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4186E-02 0.4186E-01 0.7403 -1.509 CO2,gas 0.5461E-30 0.5461E-29 1.1922 -29.186 CH4,gas 0.4117E-03 0.4117E-02 1.2450 -2.290 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2028E-32 0.2028E-31 1.0000 -31.693 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7957E-49 0.7957E-48 1.0000 -48.099 HCl,gas 0.1518E-22 0.1518E-21 1.0000 -21.819 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003281 % Solid products produced: Mass = 99.547821 g Volume = 36.867029 cm3 Porosity: -1.2842% V(tot) - V(min): -.46743E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 88.4990000 g log = 1.9469 Original solution: 999.9993000 g Original solution / Rock added: 11.30 (Water/Rock Ratio), log = 1.0531 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.10906E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 88.4990000 g New total amount of reactant added: 89.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4201E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 89.4990000 Water: Moles liquid = 0.5478E+02 kg liquid = 0.9870E+00 Moles total = 0.5532E+02 kg total = 0.9967E+00 Activity = 0.9999 Stoichiometric ionic strength = .4863327E-02 Osmotic coef. = 0.9507 True ionic strength = .1110116E-01 Chg. balance for total moles = -.4201E-13 Max. difference allowed = 0.2191E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17667E-11 -11.7528 0.15648E-11 -11.8055 0.88575E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22177E-03 -3.6541 0.19555E-03 -3.7087 0.88174E+00 -0.0547 4 SO4-- 0.27164E-30 -30.5660 0.17471E-30 -30.7577 0.64318E+00 -0.1917 5 HCO3- 0.71916E-25 -25.1432 0.63436E-25 -25.1977 0.88207E+00 -0.0545 6 HS- 0.14754E-04 -4.8311 0.13010E-04 -4.8857 0.88177E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34513E-02 -2.4620 0.22128E-02 -2.6551 0.64116E+00 -0.1930 9 Mg++ 0.10468E-06 -6.9801 0.67019E-07 -7.1738 0.64022E+00 -0.1937 10 Fe++ 0.18579E-10 -10.7310 0.11898E-10 -10.9245 0.64043E+00 -0.1935 11 Na+ 0.51181E-03 -3.2909 0.45118E-03 -3.3456 0.88155E+00 -0.0548 12 HSiO3- 0.10847E-06 -6.9647 0.95647E-07 -7.0193 0.88174E+00 -0.0547 13 Ca(HSiO3)+ 0.24500E-08 -8.6108 0.21612E-08 -8.6653 0.88210E+00 -0.0545 14 Mg(HSiO3)+ 0.13195E-12 -12.8796 0.11640E-12 -12.9341 0.88210E+00 -0.0545 15 NaHSiO3,aq 0.29166E-08 -8.5351 0.29166E-08 -8.5351 0.10000E+01 0.0000 16 CH4,aq 0.60793E-05 -5.2161 0.60724E-05 -5.2166 0.99887E+00 -0.0005 26 CaCl+ 0.24975E-06 -6.6025 0.22030E-06 -6.6570 0.88210E+00 -0.0545 27 CaCl2,aq 0.19104E-10 -10.7189 0.19104E-10 -10.7189 0.10000E+01 0.0000 28 CaOH+ 0.23481E-03 -3.6293 0.20713E-03 -3.6838 0.88210E+00 -0.0545 30 HCl,aq 0.60015E-16 -16.2217 0.60015E-16 -16.2217 0.10000E+01 0.0000 35 FeCl+ 0.18199E-14 -14.7400 0.16053E-14 -14.7944 0.88210E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41936E-08 -8.3774 0.36992E-08 -8.4319 0.88210E+00 -0.0545 40 HFeO2- 0.22085E-04 -4.6559 0.19474E-04 -4.7106 0.88174E+00 -0.0547 41 FeO+ 0.60328E-18 -18.2195 0.53215E-18 -18.2740 0.88210E+00 -0.0545 43 FeO2- 0.26133E-10 -10.5828 0.23043E-10 -10.6375 0.88174E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77914E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10863E-10 -10.9640 0.95827E-11 -11.0185 0.88210E+00 -0.0545 49 MgOH+ 0.10069E-06 -6.9970 0.88816E-07 -7.0515 0.88210E+00 -0.0545 50 NaCl,aq 0.14704E-07 -7.8326 0.14704E-07 -7.8326 0.10000E+01 0.0000 51 NaOH,aq 0.18080E-05 -5.7428 0.18080E-05 -5.7428 0.10000E+01 0.0000 53 OH- 0.73910E-02 -2.1313 0.65160E-02 -2.1860 0.88161E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4205E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1766671E-11 -.9642036E-02 -.9715551E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999633E+06 0.0000 3 Cl- 0.2217748E-03 0.2220393E-03 0.7869495E+01 8.0968 4 SO4-- 0.2716357E-30 -.1953938E-02 -.1876396E+03 -7.1466 5 HCO3- 0.7191648E-25 0.6079301E-05 0.3708258E+00 -13.3921 6 HS- 0.1475404E-04 0.1968692E-02 0.6508820E+02 6.9198 7 H4SiO4 0.1036664E-08 0.1148782E-06 0.1103811E-01 -8.9844 8 Ca++ 0.3451287E-02 0.3686353E-02 0.1476954E+03 20.9560 9 Mg++ 0.1046812E-06 0.2053789E-06 0.4991609E-02 16.4373 10 Fe++ 0.1857885E-10 0.2210874E-04 0.1234320E+01 12.6866 11 Na+ 0.5118111E-03 0.5136367E-03 0.1180471E+02 8.4599 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2247652E+01 -.9516220E-02 -.2233823E+01 -.4312479E-02 2 H2O 0.5532409E+02 0.5479921E+02 0.5075530E+00 0.1732953E-01 3 Cl- 0.2191420E-03 0.2191420E-03 0.2641387E-24 0.0000000E+00 4 SO4-- 0.1903263E-02 -.1928442E-02 0.8151253E-02 -.4319549E-02 5 HCO3- 0.1307000E-04 0.5999974E-05 0.0000000E+00 0.7070026E-05 6 HS- -.1180377E-02 0.1943003E-02 -.7442928E-02 0.4319549E-02 7 H4SiO4 0.6539624E+00 0.1133792E-06 0.6539623E+00 0.0000000E+00 8 Ca++ 0.9589970E-02 0.3638251E-02 0.5951719E-02 0.0000000E+00 9 Mg++ 0.1018850E+01 0.2026990E-06 0.1018850E+01 0.0000000E+00 10 Fe++ 0.9656127E-01 0.2182025E-04 0.9653945E-01 0.0000000E+00 11 Na+ 0.5069345E-03 0.5069345E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6106E-15 Mass of aqueous solution: 0.987260E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 89.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7254E-04 -4.139 0.1307E-02 -2.884 3.603 0.1234 CO2,gas 0.9378E-32 -32.028 0.4127E-30 -30.384 0.1138E-26 0.2854E-28 CH4,gas 0.7070E-05 -5.151 0.1134E-03 -3.945 0.3127 0.2173E-01 H2,gas 0.1725E-01 -1.763 0.3484E-01 -1.458 96.08 43.04 H2S,gas 0.3031E-11 -11.518 0.1033E-09 -9.986 0.2849E-06 0.7003E-08 S2,gas 0.1793E-47 -47.746 0.1150E-45 -45.939 0.3171E-42 0.4445E-44 CO,gas 0.3485E-34 -34.458 0.9761E-33 -33.011 0.2691E-29 0.8638E-31 SO3,gas 0.9866E-81 -81.006 0.7899E-79 -79.102 0.2178E-75 0.2446E-77 SO2,gas 0.1379E-50 -50.860 0.8833E-49 -49.054 0.2436E-45 0.3418E-47 HCl,gas 0.2641E-24 -24.578 0.9630E-23 -23.016 0.2656E-19 0.6548E-21 andradite 0.1984E-02 -2.702 1.008 0.004 1.001 0.2619 brucite 0.4683E-01 -1.329 2.732 0.436 2.714 1.154 lizardite 0.3240 -0.489 89.78 1.953 89.18 34.49 magnetite 0.3062E-01 -1.514 7.089 0.851 7.041 1.363 troilite-low 0.7083E-03 -3.150 0.6227E-01 -1.206 0.6185E-01 0.1288E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4186E-02 0.4186E-01 0.7403 -1.509 CO2,gas 0.5411E-30 0.5411E-29 1.1927 -29.190 CH4,gas 0.4080E-03 0.4080E-02 1.2455 -2.294 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.2011E-32 0.2011E-31 1.0000 -31.697 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1524E-22 0.1524E-21 1.0000 -21.817 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003333 % Solid products produced: Mass = 100.675526 g Volume = 37.284371 cm3 Porosity: -1.3173% V(tot) - V(min): -.48477E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 89.4990000 g log = 1.9518 Original solution: 999.9993000 g Original solution / Rock added: 11.17 (Water/Rock Ratio), log = 1.0482 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.60586E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 89.4990000 g New total amount of reactant added: 90.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4243E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 90.4990000 Water: Moles liquid = 0.5478E+02 kg liquid = 0.9868E+00 Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999 Stoichiometric ionic strength = .4863905E-02 Osmotic coef. = 0.9507 True ionic strength = .1110229E-01 Chg. balance for total moles = -.4243E-13 Max. difference allowed = 0.2200E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17664E-11 -11.7529 0.15646E-11 -11.8056 0.88574E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22273E-03 -3.6522 0.19639E-03 -3.7069 0.88174E+00 -0.0547 4 SO4-- 0.27172E-30 -30.5659 0.17476E-30 -30.7576 0.64317E+00 -0.1917 5 HCO3- 0.71307E-25 -25.1469 0.62898E-25 -25.2014 0.88207E+00 -0.0545 6 HS- 0.14756E-04 -4.8310 0.13012E-04 -4.8857 0.88176E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34503E-02 -2.4621 0.22122E-02 -2.6552 0.64115E+00 -0.1930 9 Mg++ 0.10465E-06 -6.9802 0.66999E-07 -7.1739 0.64021E+00 -0.1937 10 Fe++ 0.18574E-10 -10.7311 0.11895E-10 -10.9246 0.64042E+00 -0.1935 11 Na+ 0.51580E-03 -3.2875 0.45470E-03 -3.3423 0.88154E+00 -0.0548 12 HSiO3- 0.10849E-06 -6.9646 0.95661E-07 -7.0193 0.88174E+00 -0.0547 13 Ca(HSiO3)+ 0.24497E-08 -8.6109 0.21609E-08 -8.6654 0.88209E+00 -0.0545 14 Mg(HSiO3)+ 0.13194E-12 -12.8796 0.11638E-12 -12.9341 0.88209E+00 -0.0545 15 NaHSiO3,aq 0.29398E-08 -8.5317 0.29398E-08 -8.5317 0.10000E+01 0.0000 16 CH4,aq 0.60269E-05 -5.2199 0.60201E-05 -5.2204 0.99887E+00 -0.0005 26 CaCl+ 0.25075E-06 -6.6008 0.22118E-06 -6.6553 0.88209E+00 -0.0545 27 CaCl2,aq 0.19262E-10 -10.7153 0.19262E-10 -10.7153 0.10000E+01 0.0000 28 CaOH+ 0.23478E-03 -3.6293 0.20710E-03 -3.6838 0.88209E+00 -0.0545 30 HCl,aq 0.60264E-16 -16.2199 0.60264E-16 -16.2199 0.10000E+01 0.0000 35 FeCl+ 0.18272E-14 -14.7382 0.16117E-14 -14.7927 0.88209E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41931E-08 -8.3775 0.36987E-08 -8.4320 0.88209E+00 -0.0545 40 HFeO2- 0.22089E-04 -4.6558 0.19476E-04 -4.7105 0.88174E+00 -0.0547 41 FeO+ 0.60319E-18 -18.2195 0.53207E-18 -18.2740 0.88209E+00 -0.0545 43 FeO2- 0.26137E-10 -10.5827 0.23046E-10 -10.6374 0.88174E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77915E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10907E-10 -10.9623 0.96209E-11 -11.0168 0.88209E+00 -0.0545 49 MgOH+ 0.10067E-06 -6.9971 0.88803E-07 -7.0516 0.88209E+00 -0.0545 50 NaCl,aq 0.14882E-07 -7.8273 0.14882E-07 -7.8273 0.10000E+01 0.0000 51 NaOH,aq 0.18223E-05 -5.7394 0.18223E-05 -5.7394 0.10000E+01 0.0000 53 OH- 0.73922E-02 -2.1312 0.65170E-02 -2.1860 0.88161E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4331E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1766421E-11 -.9643150E-02 -.9716672E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999632E+06 0.0000 3 Cl- 0.2227254E-03 0.2229911E-03 0.7903226E+01 8.0987 4 SO4-- 0.2717160E-30 -.1953893E-02 -.1876353E+03 -7.1464 5 HCO3- 0.7130674E-25 0.6026934E-05 0.3676315E+00 -13.3958 6 HS- 0.1475625E-04 0.1968649E-02 0.6508677E+02 6.9199 7 H4SiO4 0.1036664E-08 0.1149174E-06 0.1104187E-01 -8.9844 8 Ca++ 0.3450345E-02 0.3685379E-02 0.1476563E+03 20.9560 9 Mg++ 0.1046526E-06 0.2053361E-06 0.4990568E-02 16.4373 10 Fe++ 0.1857379E-10 0.2211209E-04 0.1234507E+01 12.6866 11 Na+ 0.5157997E-03 0.5176398E-03 0.1189671E+02 8.4633 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2272765E+01 -.9515918E-02 -.2258865E+01 -.4384047E-02 2 H2O 0.5532204E+02 0.5479114E+02 0.5132874E+00 0.1761706E-01 3 Cl- 0.2200489E-03 0.2200489E-03 0.2696315E-24 0.0000000E+00 4 SO4-- 0.1924243E-02 -.1928113E-02 0.8243526E-02 -.4391170E-02 5 HCO3- 0.1307000E-04 0.5947414E-05 0.0000000E+00 0.7122586E-05 6 HS- -.1193565E-02 0.1942675E-02 -.7527410E-02 0.4391170E-02 7 H4SiO4 0.6612693E+00 0.1134011E-06 0.6612692E+00 0.0000000E+00 8 Ca++ 0.9696960E-02 0.3636754E-02 0.6060207E-02 0.0000000E+00 9 Mg++ 0.1030234E+01 0.2026269E-06 0.1030234E+01 0.0000000E+00 10 Fe++ 0.9764018E-01 0.2182035E-04 0.9761836E-01 0.0000000E+00 11 Na+ 0.5108101E-03 0.5108101E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3886E-15 Mass of aqueous solution: 0.987115E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 90.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7375E-04 -4.132 0.1328E-02 -2.877 3.603 0.1255 CO2,gas 0.9447E-32 -32.025 0.4158E-30 -30.381 0.1128E-26 0.2876E-28 CH4,gas 0.7123E-05 -5.147 0.1142E-03 -3.942 0.3099 0.2190E-01 H2,gas 0.1754E-01 -1.756 0.3542E-01 -1.451 96.09 43.76 H2S,gas 0.3082E-11 -11.511 0.1050E-09 -9.979 0.2849E-06 0.7120E-08 S2,gas 0.1823E-47 -47.739 0.1169E-45 -45.932 0.3171E-42 0.4519E-44 CO,gas 0.3512E-34 -34.454 0.9837E-33 -33.007 0.2668E-29 0.8706E-31 SO3,gas 0.1003E-80 -80.999 0.8030E-79 -79.095 0.2178E-75 0.2486E-77 SO2,gas 0.1402E-50 -50.853 0.8979E-49 -49.047 0.2436E-45 0.3475E-47 HCl,gas 0.2696E-24 -24.569 0.9831E-23 -23.007 0.2667E-19 0.6684E-21 andradite 0.2020E-02 -2.695 1.027 0.011 1.008 0.2667 brucite 0.4742E-01 -1.324 2.766 0.442 2.717 1.168 lizardite 0.3276 -0.485 90.78 1.958 89.17 34.88 magnetite 0.3095E-01 -1.509 7.166 0.855 7.039 1.378 troilite-low 0.7161E-03 -3.145 0.6295E-01 -1.201 0.6184E-01 0.1302E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4186E-02 0.4186E-01 0.7403 -1.509 CO2,gas 0.5362E-30 0.5362E-29 1.1932 -29.194 CH4,gas 0.4043E-03 0.4043E-02 1.2460 -2.298 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1993E-32 0.1993E-31 1.0000 -31.700 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1531E-22 0.1531E-21 1.0000 -21.815 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003385 % Solid products produced: Mass = 101.803231 g Volume = 37.701713 cm3 Porosity: -1.3498% V(tot) - V(min): -.50211E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 90.4990000 g log = 1.9566 Original solution: 999.9993000 g Original solution / Rock added: 11.05 (Water/Rock Ratio), log = 1.0434 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.78762E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.12117E-10 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 90.4990000 g New total amount of reactant added: 91.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4285E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 91.4990000 Water: Moles liquid = 0.5477E+02 kg liquid = 0.9867E+00 Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999 Stoichiometric ionic strength = .4864483E-02 Osmotic coef. = 0.9507 True ionic strength = .1110342E-01 Chg. balance for total moles = -.4285E-13 Max. difference allowed = 0.2210E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17662E-11 -11.7530 0.15644E-11 -11.8057 0.88574E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22368E-03 -3.6504 0.19722E-03 -3.7050 0.88173E+00 -0.0547 4 SO4-- 0.27180E-30 -30.5658 0.17481E-30 -30.7574 0.64316E+00 -0.1917 5 HCO3- 0.70708E-25 -25.1505 0.62369E-25 -25.2050 0.88207E+00 -0.0545 6 HS- 0.14758E-04 -4.8310 0.13013E-04 -4.8856 0.88176E+00 -0.0546 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34494E-02 -2.4623 0.22115E-02 -2.6553 0.64114E+00 -0.1930 9 Mg++ 0.10462E-06 -6.9804 0.66980E-07 -7.1741 0.64019E+00 -0.1937 10 Fe++ 0.18569E-10 -10.7312 0.11892E-10 -10.9248 0.64040E+00 -0.1935 11 Na+ 0.51979E-03 -3.2842 0.45821E-03 -3.3389 0.88154E+00 -0.0548 12 HSiO3- 0.10851E-06 -6.9645 0.95675E-07 -7.0192 0.88173E+00 -0.0547 13 Ca(HSiO3)+ 0.24494E-08 -8.6109 0.21605E-08 -8.6654 0.88209E+00 -0.0545 14 Mg(HSiO3)+ 0.13192E-12 -12.8797 0.11636E-12 -12.9342 0.88209E+00 -0.0545 15 NaHSiO3,aq 0.29629E-08 -8.5283 0.29629E-08 -8.5283 0.10000E+01 0.0000 16 CH4,aq 0.59755E-05 -5.2236 0.59687E-05 -5.2241 0.99887E+00 -0.0005 26 CaCl+ 0.25174E-06 -6.5990 0.22206E-06 -6.6535 0.88209E+00 -0.0545 27 CaCl2,aq 0.19421E-10 -10.7117 0.19421E-10 -10.7117 0.10000E+01 0.0000 28 CaOH+ 0.23475E-03 -3.6294 0.20707E-03 -3.6839 0.88209E+00 -0.0545 30 HCl,aq 0.60512E-16 -16.2182 0.60512E-16 -16.2182 0.10000E+01 0.0000 35 FeCl+ 0.18344E-14 -14.7365 0.16181E-14 -14.7910 0.88209E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41925E-08 -8.3775 0.36981E-08 -8.4320 0.88209E+00 -0.0545 40 HFeO2- 0.22092E-04 -4.6558 0.19479E-04 -4.7104 0.88173E+00 -0.0547 41 FeO+ 0.60311E-18 -18.2196 0.53200E-18 -18.2741 0.88209E+00 -0.0545 43 FeO2- 0.26141E-10 -10.5827 0.23050E-10 -10.6373 0.88173E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77915E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10950E-10 -10.9606 0.96591E-11 -11.0151 0.88209E+00 -0.0545 49 MgOH+ 0.10066E-06 -6.9972 0.88790E-07 -7.0516 0.88209E+00 -0.0545 50 NaCl,aq 0.15061E-07 -7.8222 0.15061E-07 -7.8222 0.10000E+01 0.0000 51 NaOH,aq 0.18367E-05 -5.7360 0.18367E-05 -5.7360 0.10000E+01 0.0000 53 OH- 0.73933E-02 -2.1312 0.65179E-02 -2.1859 0.88160E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4240E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1766170E-11 -.9644265E-02 -.9717795E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999631E+06 0.0000 3 Cl- 0.2236762E-03 0.2239431E-03 0.7936967E+01 8.1006 4 SO4-- 0.2717964E-30 -.1953848E-02 -.1876310E+03 -7.1461 5 HCO3- 0.7070769E-25 0.5975483E-05 0.3644930E+00 -13.3994 6 HS- 0.1475846E-04 0.1968607E-02 0.6508536E+02 6.9201 7 H4SiO4 0.1036664E-08 0.1149566E-06 0.1104563E-01 -8.9844 8 Ca++ 0.3449403E-02 0.3684404E-02 0.1476173E+03 20.9560 9 Mg++ 0.1046240E-06 0.2052933E-06 0.4989527E-02 16.4373 10 Fe++ 0.1856874E-10 0.2211546E-04 0.1234695E+01 12.6866 11 Na+ 0.5197894E-03 0.5216441E-03 0.1198874E+02 8.4667 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2297879E+01 -.9515616E-02 -.2283908E+01 -.4455616E-02 2 H2O 0.5531999E+02 0.5478307E+02 0.5190218E+00 0.1790460E-01 3 Cl- 0.2209558E-03 0.2209558E-03 0.2751606E-24 0.0000000E+00 4 SO4-- 0.1945224E-02 -.1927785E-02 0.8335799E-02 -.4462790E-02 5 HCO3- 0.1307000E-04 0.5895773E-05 0.0000000E+00 0.7174227E-05 6 HS- -.1206754E-02 0.1942347E-02 -.7611891E-02 0.4462790E-02 7 H4SiO4 0.6685762E+00 0.1134231E-06 0.6685761E+00 0.0000000E+00 8 Ca++ 0.9803950E-02 0.3635256E-02 0.6168694E-02 0.0000000E+00 9 Mg++ 0.1041618E+01 0.2025548E-06 0.1041618E+01 0.0000000E+00 10 Fe++ 0.9871909E-01 0.2182045E-04 0.9869727E-01 0.0000000E+00 11 Na+ 0.5146857E-03 0.5146857E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.986970E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 91.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7496E-04 -4.125 0.1350E-02 -2.870 3.603 0.1275 CO2,gas 0.9515E-32 -32.022 0.4188E-30 -30.378 0.1118E-26 0.2898E-28 CH4,gas 0.7174E-05 -5.144 0.1151E-03 -3.939 0.3071 0.2206E-01 H2,gas 0.1782E-01 -1.749 0.3600E-01 -1.444 96.09 44.47 H2S,gas 0.3132E-11 -11.504 0.1067E-09 -9.972 0.2849E-06 0.7236E-08 S2,gas 0.1853E-47 -47.732 0.1188E-45 -45.925 0.3171E-42 0.4593E-44 CO,gas 0.3539E-34 -34.451 0.9912E-33 -33.004 0.2646E-29 0.8772E-31 SO3,gas 0.1019E-80 -80.992 0.8161E-79 -79.088 0.2178E-75 0.2527E-77 SO2,gas 0.1425E-50 -50.846 0.9126E-49 -49.040 0.2436E-45 0.3531E-47 HCl,gas 0.2752E-24 -24.560 0.1003E-22 -22.999 0.2678E-19 0.6821E-21 andradite 0.2056E-02 -2.687 1.045 0.019 1.015 0.2715 brucite 0.4801E-01 -1.319 2.800 0.447 2.720 1.183 lizardite 0.3312 -0.480 91.78 1.963 89.17 35.26 magnetite 0.3129E-01 -1.505 7.243 0.860 7.037 1.393 troilite-low 0.7239E-03 -3.140 0.6364E-01 -1.196 0.6182E-01 0.1316E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509 CO2,gas 0.5314E-30 0.5314E-29 1.1936 -29.198 CH4,gas 0.4007E-03 0.4007E-02 1.2465 -2.301 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1976E-32 0.1976E-31 1.0000 -31.704 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1537E-22 0.1537E-21 1.0000 -21.813 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003437 % Solid products produced: Mass = 102.930936 g Volume = 38.119055 cm3 Porosity: -1.3815% V(tot) - V(min): -.51945E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 91.4990000 g log = 1.9614 Original solution: 999.9993000 g Original solution / Rock added: 10.93 (Water/Rock Ratio), log = 1.0386 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.90880E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 -0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.36352E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 91.4990000 g New total amount of reactant added: 92.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4282E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 92.4990000 Water: Moles liquid = 0.5476E+02 kg liquid = 0.9865E+00 Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999 Stoichiometric ionic strength = .4865060E-02 Osmotic coef. = 0.9506 True ionic strength = .1110455E-01 Chg. balance for total moles = -.4282E-13 Max. difference allowed = 0.2219E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17659E-11 -11.7530 0.15641E-11 -11.8057 0.88573E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22463E-03 -3.6485 0.19806E-03 -3.7032 0.88173E+00 -0.0547 4 SO4-- 0.27188E-30 -30.5656 0.17486E-30 -30.7573 0.64314E+00 -0.1917 5 HCO3- 0.70119E-25 -25.1542 0.61849E-25 -25.2087 0.88206E+00 -0.0545 6 HS- 0.14761E-04 -4.8309 0.13015E-04 -4.8855 0.88176E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34485E-02 -2.4624 0.22109E-02 -2.6554 0.64112E+00 -0.1931 9 Mg++ 0.10460E-06 -6.9805 0.66960E-07 -7.1742 0.64018E+00 -0.1937 10 Fe++ 0.18564E-10 -10.7313 0.11888E-10 -10.9249 0.64039E+00 -0.1936 11 Na+ 0.52378E-03 -3.2809 0.46173E-03 -3.3356 0.88153E+00 -0.0548 12 HSiO3- 0.10852E-06 -6.9645 0.95689E-07 -7.0191 0.88173E+00 -0.0547 13 Ca(HSiO3)+ 0.24490E-08 -8.6110 0.21602E-08 -8.6655 0.88209E+00 -0.0545 14 Mg(HSiO3)+ 0.13190E-12 -12.8798 0.11635E-12 -12.9343 0.88209E+00 -0.0545 15 NaHSiO3,aq 0.29861E-08 -8.5249 0.29861E-08 -8.5249 0.10000E+01 0.0000 16 CH4,aq 0.59249E-05 -5.2273 0.59182E-05 -5.2278 0.99887E+00 -0.0005 26 CaCl+ 0.25274E-06 -6.5973 0.22294E-06 -6.6518 0.88209E+00 -0.0545 27 CaCl2,aq 0.19581E-10 -10.7082 0.19581E-10 -10.7082 0.10000E+01 0.0000 28 CaOH+ 0.23471E-03 -3.6295 0.20704E-03 -3.6839 0.88209E+00 -0.0545 30 HCl,aq 0.60760E-16 -16.2164 0.60760E-16 -16.2164 0.10000E+01 0.0000 35 FeCl+ 0.18417E-14 -14.7348 0.16245E-14 -14.7893 0.88209E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41919E-08 -8.3776 0.36976E-08 -8.4321 0.88209E+00 -0.0545 40 HFeO2- 0.22095E-04 -4.6557 0.19482E-04 -4.7104 0.88173E+00 -0.0547 41 FeO+ 0.60302E-18 -18.2197 0.53192E-18 -18.2742 0.88209E+00 -0.0545 43 FeO2- 0.26145E-10 -10.5826 0.23053E-10 -10.6373 0.88173E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77915E-02 -2.1084 0.77827E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.10994E-10 -10.9589 0.96973E-11 -11.0133 0.88209E+00 -0.0545 49 MgOH+ 0.10064E-06 -6.9972 0.88777E-07 -7.0517 0.88209E+00 -0.0545 50 NaCl,aq 0.15241E-07 -7.8170 0.15241E-07 -7.8170 0.10000E+01 0.0000 51 NaOH,aq 0.18510E-05 -5.7326 0.18510E-05 -5.7326 0.10000E+01 0.0000 53 OH- 0.73944E-02 -2.1311 0.65189E-02 -2.1858 0.88160E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4394E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1765920E-11 -.9645380E-02 -.9718917E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999630E+06 0.0000 3 Cl- 0.2246274E-03 0.2248954E-03 0.7970718E+01 8.1025 4 SO4-- 0.2718769E-30 -.1953804E-02 -.1876268E+03 -7.1459 5 HCO3- 0.7011903E-25 0.5924922E-05 0.3614089E+00 -13.4029 6 HS- 0.1476068E-04 0.1968565E-02 0.6508399E+02 6.9202 7 H4SiO4 0.1036664E-08 0.1149958E-06 0.1104940E-01 -8.9844 8 Ca++ 0.3448460E-02 0.3683430E-02 0.1475782E+03 20.9560 9 Mg++ 0.1045954E-06 0.2052505E-06 0.4988487E-02 16.4373 10 Fe++ 0.1856368E-10 0.2211882E-04 0.1234882E+01 12.6866 11 Na+ 0.5237803E-03 0.5256496E-03 0.1208079E+02 8.4701 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2322993E+01 -.9515314E-02 -.2308951E+01 -.4527185E-02 2 H2O 0.5531794E+02 0.5477499E+02 0.5247562E+00 0.1819213E-01 3 Cl- 0.2218627E-03 0.2218627E-03 0.2807259E-24 0.0000000E+00 4 SO4-- 0.1966205E-02 -.1927458E-02 0.8428073E-02 -.4534410E-02 5 HCO3- 0.1307000E-04 0.5845026E-05 0.0000000E+00 0.7224974E-05 6 HS- -.1219943E-02 0.1942019E-02 -.7696372E-02 0.4534410E-02 7 H4SiO4 0.6758832E+00 0.1134451E-06 0.6758831E+00 0.0000000E+00 8 Ca++ 0.9910940E-02 0.3633759E-02 0.6277181E-02 0.0000000E+00 9 Mg++ 0.1053002E+01 0.2024827E-06 0.1053002E+01 0.0000000E+00 10 Fe++ 0.9979800E-01 0.2182055E-04 0.9977618E-01 0.0000000E+00 11 Na+ 0.5185613E-03 0.5185613E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3331E-15 Mass of aqueous solution: 0.986824E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 92.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7616E-04 -4.118 0.1372E-02 -2.863 3.603 0.1296 CO2,gas 0.9582E-32 -32.019 0.4217E-30 -30.375 0.1108E-26 0.2920E-28 CH4,gas 0.7225E-05 -5.141 0.1159E-03 -3.936 0.3044 0.2223E-01 H2,gas 0.1811E-01 -1.742 0.3658E-01 -1.437 96.09 45.18 H2S,gas 0.3182E-11 -11.497 0.1084E-09 -9.965 0.2849E-06 0.7352E-08 S2,gas 0.1882E-47 -47.725 0.1207E-45 -45.918 0.3171E-42 0.4666E-44 CO,gas 0.3565E-34 -34.448 0.9986E-33 -33.001 0.2623E-29 0.8838E-31 SO3,gas 0.1036E-80 -80.985 0.8292E-79 -79.081 0.2178E-75 0.2567E-77 SO2,gas 0.1447E-50 -50.839 0.9272E-49 -49.033 0.2436E-45 0.3588E-47 HCl,gas 0.2807E-24 -24.552 0.1024E-22 -22.990 0.2689E-19 0.6959E-21 andradite 0.2092E-02 -2.679 1.063 0.027 1.022 0.2763 brucite 0.4859E-01 -1.313 2.834 0.452 2.724 1.197 lizardite 0.3348 -0.475 92.78 1.967 89.16 35.64 magnetite 0.3162E-01 -1.500 7.320 0.865 7.035 1.408 troilite-low 0.7317E-03 -3.136 0.6432E-01 -1.192 0.6181E-01 0.1330E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509 CO2,gas 0.5267E-30 0.5267E-29 1.1941 -29.201 CH4,gas 0.3971E-03 0.3971E-02 1.2470 -2.305 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1960E-32 0.1960E-31 1.0000 -31.708 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1543E-22 0.1543E-21 1.0000 -21.812 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003489 % Solid products produced: Mass = 104.058641 g Volume = 38.536397 cm3 Porosity: -1.4126% V(tot) - V(min): -.53680E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 92.4990000 g log = 1.9661 Original solution: 999.9993000 g Original solution / Rock added: 10.81 (Water/Rock Ratio), log = 1.0339 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.48469E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 92.4990000 g New total amount of reactant added: 93.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4235E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 93.4990000 Water: Moles liquid = 0.5475E+02 kg liquid = 0.9864E+00 Moles total = 0.5532E+02 kg total = 0.9965E+00 Activity = 0.9999 Stoichiometric ionic strength = .4865637E-02 Osmotic coef. = 0.9506 True ionic strength = .1110568E-01 Chg. balance for total moles = -.4235E-13 Max. difference allowed = 0.2228E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17657E-11 -11.7531 0.15639E-11 -11.8058 0.88573E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22558E-03 -3.6467 0.19890E-03 -3.7014 0.88172E+00 -0.0547 4 SO4-- 0.27196E-30 -30.5655 0.17490E-30 -30.7572 0.64313E+00 -0.1917 5 HCO3- 0.69541E-25 -25.1578 0.61339E-25 -25.2123 0.88206E+00 -0.0545 6 HS- 0.14763E-04 -4.8308 0.13017E-04 -4.8855 0.88175E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34475E-02 -2.4625 0.22102E-02 -2.6556 0.64111E+00 -0.1931 9 Mg++ 0.10457E-06 -6.9806 0.66941E-07 -7.1743 0.64017E+00 -0.1937 10 Fe++ 0.18559E-10 -10.7315 0.11885E-10 -10.9250 0.64038E+00 -0.1936 11 Na+ 0.52777E-03 -3.2776 0.46525E-03 -3.3323 0.88153E+00 -0.0548 12 HSiO3- 0.10854E-06 -6.9644 0.95703E-07 -7.0191 0.88172E+00 -0.0547 13 Ca(HSiO3)+ 0.24487E-08 -8.6111 0.21599E-08 -8.6656 0.88208E+00 -0.0545 14 Mg(HSiO3)+ 0.13188E-12 -12.8798 0.11633E-12 -12.9343 0.88208E+00 -0.0545 15 NaHSiO3,aq 0.30093E-08 -8.5215 0.30093E-08 -8.5215 0.10000E+01 0.0000 16 CH4,aq 0.58752E-05 -5.2310 0.58686E-05 -5.2315 0.99887E+00 -0.0005 26 CaCl+ 0.25374E-06 -6.5956 0.22382E-06 -6.6501 0.88208E+00 -0.0545 27 CaCl2,aq 0.19741E-10 -10.7046 0.19741E-10 -10.7046 0.10000E+01 0.0000 28 CaOH+ 0.23468E-03 -3.6295 0.20701E-03 -3.6840 0.88208E+00 -0.0545 30 HCl,aq 0.61008E-16 -16.2146 0.61008E-16 -16.2146 0.10000E+01 0.0000 35 FeCl+ 0.18489E-14 -14.7331 0.16309E-14 -14.7876 0.88208E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41913E-08 -8.3777 0.36971E-08 -8.4321 0.88208E+00 -0.0545 40 HFeO2- 0.22099E-04 -4.6556 0.19485E-04 -4.7103 0.88172E+00 -0.0547 41 FeO+ 0.60294E-18 -18.2197 0.53184E-18 -18.2742 0.88208E+00 -0.0545 43 FeO2- 0.26149E-10 -10.5825 0.23056E-10 -10.6372 0.88172E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77915E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11037E-10 -10.9572 0.97355E-11 -11.0116 0.88208E+00 -0.0545 49 MgOH+ 0.10063E-06 -6.9973 0.88764E-07 -7.0518 0.88208E+00 -0.0545 50 NaCl,aq 0.15422E-07 -7.8119 0.15422E-07 -7.8119 0.10000E+01 0.0000 51 NaOH,aq 0.18654E-05 -5.7292 0.18654E-05 -5.7292 0.10000E+01 0.0000 53 OH- 0.73955E-02 -2.1310 0.65198E-02 -2.1858 0.88159E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4275E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1765670E-11 -.9646496E-02 -.9720041E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999629E+06 0.0000 3 Cl- 0.2255788E-03 0.2258480E-03 0.8004479E+01 8.1044 4 SO4-- 0.2719575E-30 -.1953762E-02 -.1876226E+03 -7.1456 5 HCO3- 0.6954051E-25 0.5875230E-05 0.3583777E+00 -13.4065 6 HS- 0.1476289E-04 0.1968525E-02 0.6508263E+02 6.9203 7 H4SiO4 0.1036664E-08 0.1150350E-06 0.1105317E-01 -8.9844 8 Ca++ 0.3447517E-02 0.3682455E-02 0.1475392E+03 20.9560 9 Mg++ 0.1045668E-06 0.2052077E-06 0.4987446E-02 16.4373 10 Fe++ 0.1855862E-10 0.2212218E-04 0.1235070E+01 12.6866 11 Na+ 0.5277724E-03 0.5296563E-03 0.1217287E+02 8.4735 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2348107E+01 -.9515012E-02 -.2333993E+01 -.4598754E-02 2 H2O 0.5531589E+02 0.5476692E+02 0.5304906E+00 0.1847966E-01 3 Cl- 0.2227696E-03 0.2227696E-03 0.2863274E-24 0.0000000E+00 4 SO4-- 0.1987186E-02 -.1927131E-02 0.8520346E-02 -.4606029E-02 5 HCO3- 0.1307000E-04 0.5795149E-05 0.0000000E+00 0.7274851E-05 6 HS- -.1233131E-02 0.1941693E-02 -.7780853E-02 0.4606029E-02 7 H4SiO4 0.6831901E+00 0.1134671E-06 0.6831900E+00 0.0000000E+00 8 Ca++ 0.1001793E-01 0.3632262E-02 0.6385668E-02 0.0000000E+00 9 Mg++ 0.1064386E+01 0.2024107E-06 0.1064386E+01 0.0000000E+00 10 Fe++ 0.1008769E+00 0.2182065E-04 0.1008551E+00 0.0000000E+00 11 Na+ 0.5224369E-03 0.5224369E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.7494E-15 Mass of aqueous solution: 0.986679E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 93.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7737E-04 -4.111 0.1393E-02 -2.856 3.604 0.1316 CO2,gas 0.9648E-32 -32.016 0.4246E-30 -30.372 0.1098E-26 0.2941E-28 CH4,gas 0.7275E-05 -5.138 0.1167E-03 -3.933 0.3018 0.2239E-01 H2,gas 0.1840E-01 -1.735 0.3716E-01 -1.430 96.09 45.90 H2S,gas 0.3232E-11 -11.490 0.1102E-09 -9.958 0.2849E-06 0.7468E-08 S2,gas 0.1912E-47 -47.718 0.1226E-45 -45.911 0.3171E-42 0.4740E-44 CO,gas 0.3591E-34 -34.445 0.1006E-32 -32.997 0.2601E-29 0.8902E-31 SO3,gas 0.1052E-80 -80.978 0.8423E-79 -79.075 0.2178E-75 0.2608E-77 SO2,gas 0.1470E-50 -50.833 0.9418E-49 -49.026 0.2436E-45 0.3645E-47 HCl,gas 0.2863E-24 -24.543 0.1044E-22 -22.981 0.2700E-19 0.7098E-21 andradite 0.2129E-02 -2.672 1.082 0.034 1.028 0.2810 brucite 0.4918E-01 -1.308 2.869 0.458 2.727 1.211 lizardite 0.3384 -0.471 93.77 1.972 89.15 36.03 magnetite 0.3195E-01 -1.495 7.397 0.869 7.032 1.423 troilite-low 0.7395E-03 -3.131 0.6501E-01 -1.187 0.6180E-01 0.1344E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509 CO2,gas 0.5221E-30 0.5221E-29 1.1946 -29.205 CH4,gas 0.3937E-03 0.3937E-02 1.2474 -2.309 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1943E-32 0.1943E-31 1.0000 -31.711 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1549E-22 0.1549E-21 1.0000 -21.810 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003541 % Solid products produced: Mass = 105.186346 g Volume = 38.953739 cm3 Porosity: -1.4431% V(tot) - V(min): -.55414E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 93.4990000 g log = 1.9708 Original solution: 999.9993000 g Original solution / Rock added: 10.70 (Water/Rock Ratio), log = 1.0292 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.10300E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 93.4990000 g New total amount of reactant added: 94.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4276E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 94.4990000 Water: Moles liquid = 0.5474E+02 kg liquid = 0.9862E+00 Moles total = 0.5531E+02 kg total = 0.9965E+00 Activity = 0.9999 Stoichiometric ionic strength = .4866214E-02 Osmotic coef. = 0.9506 True ionic strength = .1110681E-01 Chg. balance for total moles = -.4276E-13 Max. difference allowed = 0.2237E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17654E-11 -11.7532 0.15637E-11 -11.8059 0.88573E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22653E-03 -3.6449 0.19974E-03 -3.6995 0.88172E+00 -0.0547 4 SO4-- 0.27204E-30 -30.5654 0.17495E-30 -30.7571 0.64312E+00 -0.1917 5 HCO3- 0.68972E-25 -25.1613 0.60837E-25 -25.2158 0.88205E+00 -0.0545 6 HS- 0.14765E-04 -4.8308 0.13019E-04 -4.8854 0.88175E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34466E-02 -2.4626 0.22096E-02 -2.6557 0.64110E+00 -0.1931 9 Mg++ 0.10454E-06 -6.9807 0.66921E-07 -7.1744 0.64016E+00 -0.1937 10 Fe++ 0.18554E-10 -10.7316 0.11881E-10 -10.9251 0.64037E+00 -0.1936 11 Na+ 0.53177E-03 -3.2743 0.46876E-03 -3.3290 0.88152E+00 -0.0548 12 HSiO3- 0.10856E-06 -6.9643 0.95717E-07 -7.0190 0.88172E+00 -0.0547 13 Ca(HSiO3)+ 0.24483E-08 -8.6111 0.21596E-08 -8.6656 0.88208E+00 -0.0545 14 Mg(HSiO3)+ 0.13186E-12 -12.8799 0.11631E-12 -12.9344 0.88208E+00 -0.0545 15 NaHSiO3,aq 0.30325E-08 -8.5182 0.30325E-08 -8.5182 0.10000E+01 0.0000 16 CH4,aq 0.58264E-05 -5.2346 0.58198E-05 -5.2351 0.99887E+00 -0.0005 26 CaCl+ 0.25473E-06 -6.5939 0.22469E-06 -6.6484 0.88208E+00 -0.0545 27 CaCl2,aq 0.19902E-10 -10.7011 0.19902E-10 -10.7011 0.10000E+01 0.0000 28 CaOH+ 0.23465E-03 -3.6296 0.20698E-03 -3.6841 0.88208E+00 -0.0545 30 HCl,aq 0.61256E-16 -16.2129 0.61256E-16 -16.2129 0.10000E+01 0.0000 35 FeCl+ 0.18562E-14 -14.7314 0.16373E-14 -14.7859 0.88208E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41907E-08 -8.3777 0.36965E-08 -8.4322 0.88208E+00 -0.0545 40 HFeO2- 0.22102E-04 -4.6556 0.19488E-04 -4.7102 0.88172E+00 -0.0547 41 FeO+ 0.60285E-18 -18.2198 0.53176E-18 -18.2743 0.88208E+00 -0.0545 43 FeO2- 0.26153E-10 -10.5825 0.23060E-10 -10.6371 0.88172E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77916E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11080E-10 -10.9555 0.97736E-11 -11.0099 0.88208E+00 -0.0545 49 MgOH+ 0.10062E-06 -6.9973 0.88751E-07 -7.0518 0.88208E+00 -0.0545 50 NaCl,aq 0.15604E-07 -7.8068 0.15604E-07 -7.8068 0.10000E+01 0.0000 51 NaOH,aq 0.18798E-05 -5.7259 0.18798E-05 -5.7259 0.10000E+01 0.0000 53 OH- 0.73966E-02 -2.1310 0.65208E-02 -2.1857 0.88159E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4258E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1765419E-11 -.9647612E-02 -.9721164E+01 0.0000 2 H2O 0.1000000E+01 0.5552372E+02 0.9999628E+06 0.0000 3 Cl- 0.2265305E-03 0.2268009E-03 0.8038250E+01 8.1063 4 SO4-- 0.2720383E-30 -.1953719E-02 -.1876185E+03 -7.1454 5 HCO3- 0.6897185E-25 0.5826382E-05 0.3553980E+00 -13.4100 6 HS- 0.1476511E-04 0.1968485E-02 0.6508131E+02 6.9204 7 H4SiO4 0.1036664E-08 0.1150743E-06 0.1105694E-01 -8.9844 8 Ca++ 0.3446575E-02 0.3681480E-02 0.1475001E+03 20.9560 9 Mg++ 0.1045381E-06 0.2051649E-06 0.4986404E-02 16.4373 10 Fe++ 0.1855356E-10 0.2212555E-04 0.1235258E+01 12.6866 11 Na+ 0.5317657E-03 0.5336641E-03 0.1226498E+02 8.4768 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2373221E+01 -.9514710E-02 -.2359036E+01 -.4670323E-02 2 H2O 0.5531384E+02 0.5475885E+02 0.5362250E+00 0.1876719E-01 3 Cl- 0.2236766E-03 0.2236766E-03 0.2919652E-24 0.0000000E+00 4 SO4-- 0.2008167E-02 -.1926806E-02 0.8612619E-02 -.4677647E-02 5 HCO3- 0.1307000E-04 0.5746120E-05 0.0000000E+00 0.7323880E-05 6 HS- -.1246320E-02 0.1941367E-02 -.7865335E-02 0.4677647E-02 7 H4SiO4 0.6904970E+00 0.1134891E-06 0.6904969E+00 0.0000000E+00 8 Ca++ 0.1012492E-01 0.3630765E-02 0.6494155E-02 0.0000000E+00 9 Mg++ 0.1075770E+01 0.2023386E-06 0.1075770E+01 0.0000000E+00 10 Fe++ 0.1019558E+00 0.2182075E-04 0.1019340E+00 0.0000000E+00 11 Na+ 0.5263125E-03 0.5263125E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.986534E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 94.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7858E-04 -4.105 0.1415E-02 -2.849 3.604 0.1336 CO2,gas 0.9713E-32 -32.013 0.4275E-30 -30.369 0.1089E-26 0.2962E-28 CH4,gas 0.7324E-05 -5.135 0.1175E-03 -3.930 0.2992 0.2255E-01 H2,gas 0.1868E-01 -1.729 0.3774E-01 -1.423 96.10 46.61 H2S,gas 0.3283E-11 -11.484 0.1119E-09 -9.951 0.2849E-06 0.7584E-08 S2,gas 0.1942E-47 -47.712 0.1245E-45 -45.905 0.3171E-42 0.4814E-44 CO,gas 0.3617E-34 -34.442 0.1013E-32 -32.994 0.2580E-29 0.8965E-31 SO3,gas 0.1068E-80 -80.971 0.8554E-79 -79.068 0.2178E-75 0.2648E-77 SO2,gas 0.1493E-50 -50.826 0.9565E-49 -49.019 0.2436E-45 0.3701E-47 HCl,gas 0.2920E-24 -24.535 0.1065E-22 -22.973 0.2711E-19 0.7238E-21 andradite 0.2165E-02 -2.665 1.100 0.041 1.035 0.2858 brucite 0.4977E-01 -1.303 2.903 0.463 2.730 1.226 lizardite 0.3420 -0.466 94.77 1.977 89.14 36.41 magnetite 0.3229E-01 -1.491 7.474 0.874 7.030 1.437 troilite-low 0.7473E-03 -3.127 0.6569E-01 -1.183 0.6179E-01 0.1359E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7402 -1.509 CO2,gas 0.5176E-30 0.5176E-29 1.1950 -29.209 CH4,gas 0.3902E-03 0.3902E-02 1.2479 -2.312 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1927E-32 0.1927E-31 1.0000 -31.715 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1556E-22 0.1556E-21 1.0000 -21.808 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003593 % Solid products produced: Mass = 106.314051 g Volume = 39.371081 cm3 Porosity: -1.4729% V(tot) - V(min): -.57148E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 94.4990000 g log = 1.9754 Original solution: 999.9993000 g Original solution / Rock added: 10.58 (Water/Rock Ratio), log = 1.0246 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.84821E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 94.4990000 g New total amount of reactant added: 95.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4274E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 95.4990000 Water: Moles liquid = 0.5474E+02 kg liquid = 0.9861E+00 Moles total = 0.5531E+02 kg total = 0.9965E+00 Activity = 0.9999 Stoichiometric ionic strength = .4866791E-02 Osmotic coef. = 0.9506 True ionic strength = .1110795E-01 Chg. balance for total moles = -.4274E-13 Max. difference allowed = 0.2246E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17652E-11 -11.7532 0.15634E-11 -11.8059 0.88572E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22748E-03 -3.6431 0.20057E-03 -3.6977 0.88172E+00 -0.0547 4 SO4-- 0.27212E-30 -30.5652 0.17500E-30 -30.7570 0.64311E+00 -0.1917 5 HCO3- 0.68413E-25 -25.1649 0.60343E-25 -25.2194 0.88205E+00 -0.0545 6 HS- 0.14767E-04 -4.8307 0.13021E-04 -4.8854 0.88174E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34456E-02 -2.4627 0.22090E-02 -2.6558 0.64109E+00 -0.1931 9 Mg++ 0.10451E-06 -6.9808 0.66901E-07 -7.1746 0.64015E+00 -0.1937 10 Fe++ 0.18548E-10 -10.7317 0.11878E-10 -10.9253 0.64036E+00 -0.1936 11 Na+ 0.53576E-03 -3.2710 0.47228E-03 -3.3258 0.88152E+00 -0.0548 12 HSiO3- 0.10857E-06 -6.9643 0.95731E-07 -7.0189 0.88172E+00 -0.0547 13 Ca(HSiO3)+ 0.24480E-08 -8.6112 0.21593E-08 -8.6657 0.88207E+00 -0.0545 14 Mg(HSiO3)+ 0.13184E-12 -12.8799 0.11629E-12 -12.9344 0.88207E+00 -0.0545 15 NaHSiO3,aq 0.30557E-08 -8.5149 0.30557E-08 -8.5149 0.10000E+01 0.0000 16 CH4,aq 0.57784E-05 -5.2382 0.57718E-05 -5.2387 0.99887E+00 -0.0005 26 CaCl+ 0.25573E-06 -6.5922 0.22557E-06 -6.6467 0.88207E+00 -0.0545 27 CaCl2,aq 0.20064E-10 -10.6976 0.20064E-10 -10.6976 0.10000E+01 0.0000 28 CaOH+ 0.23461E-03 -3.6296 0.20695E-03 -3.6841 0.88207E+00 -0.0545 30 HCl,aq 0.61504E-16 -16.2111 0.61504E-16 -16.2111 0.10000E+01 0.0000 35 FeCl+ 0.18635E-14 -14.7297 0.16437E-14 -14.7842 0.88207E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41901E-08 -8.3778 0.36960E-08 -8.4323 0.88207E+00 -0.0545 40 HFeO2- 0.22105E-04 -4.6555 0.19491E-04 -4.7102 0.88172E+00 -0.0547 41 FeO+ 0.60276E-18 -18.2199 0.53168E-18 -18.2743 0.88207E+00 -0.0545 43 FeO2- 0.26157E-10 -10.5824 0.23063E-10 -10.6371 0.88172E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77916E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11124E-10 -10.9538 0.98118E-11 -11.0083 0.88207E+00 -0.0545 49 MgOH+ 0.10060E-06 -6.9974 0.88738E-07 -7.0519 0.88207E+00 -0.0545 50 NaCl,aq 0.15787E-07 -7.8017 0.15787E-07 -7.8017 0.10000E+01 0.0000 51 NaOH,aq 0.18942E-05 -5.7226 0.18942E-05 -5.7226 0.10000E+01 0.0000 53 OH- 0.73977E-02 -2.1309 0.65217E-02 -2.1856 0.88158E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4254E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1765169E-11 -.9648729E-02 -.9722289E+01 0.0000 2 H2O 0.1000000E+01 0.5552373E+02 0.9999628E+06 0.0000 3 Cl- 0.2274825E-03 0.2277541E-03 0.8072031E+01 8.1082 4 SO4-- 0.2721192E-30 -.1953678E-02 -.1876145E+03 -7.1451 5 HCO3- 0.6841280E-25 0.5778358E-05 0.3524686E+00 -13.4135 6 HS- 0.1476732E-04 0.1968445E-02 0.6508000E+02 6.9206 7 H4SiO4 0.1036664E-08 0.1151136E-06 0.1106072E-01 -8.9844 8 Ca++ 0.3445632E-02 0.3680505E-02 0.1474610E+03 20.9560 9 Mg++ 0.1045095E-06 0.2051221E-06 0.4985363E-02 16.4373 10 Fe++ 0.1854850E-10 0.2212891E-04 0.1235446E+01 12.6866 11 Na+ 0.5357601E-03 0.5376731E-03 0.1235712E+02 8.4801 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2398335E+01 -.9514408E-02 -.2384078E+01 -.4741892E-02 2 H2O 0.5531179E+02 0.5475078E+02 0.5419594E+00 0.1905473E-01 3 Cl- 0.2245835E-03 0.2245835E-03 0.2976391E-24 0.0000000E+00 4 SO4-- 0.2029147E-02 -.1926481E-02 0.8704892E-02 -.4749265E-02 5 HCO3- 0.1307000E-04 0.5697917E-05 0.0000000E+00 0.7372083E-05 6 HS- -.1259509E-02 0.1941043E-02 -.7949816E-02 0.4749265E-02 7 H4SiO4 0.6978039E+00 0.1135111E-06 0.6978038E+00 0.0000000E+00 8 Ca++ 0.1023191E-01 0.3629268E-02 0.6602642E-02 0.0000000E+00 9 Mg++ 0.1087154E+01 0.2022665E-06 0.1087154E+01 0.0000000E+00 10 Fe++ 0.1030347E+00 0.2182085E-04 0.1030129E+00 0.0000000E+00 11 Na+ 0.5301881E-03 0.5301881E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.986388E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 95.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.7978E-04 -4.098 0.1437E-02 -2.843 3.604 0.1357 CO2,gas 0.9777E-32 -32.010 0.4303E-30 -30.366 0.1079E-26 0.2983E-28 CH4,gas 0.7372E-05 -5.132 0.1182E-03 -3.927 0.2966 0.2270E-01 H2,gas 0.1897E-01 -1.722 0.3831E-01 -1.417 96.10 47.33 H2S,gas 0.3333E-11 -11.477 0.1136E-09 -9.945 0.2849E-06 0.7701E-08 S2,gas 0.1972E-47 -47.705 0.1264E-45 -45.898 0.3171E-42 0.4887E-44 CO,gas 0.3642E-34 -34.439 0.1020E-32 -32.991 0.2558E-29 0.9027E-31 SO3,gas 0.1085E-80 -80.965 0.8685E-79 -79.061 0.2178E-75 0.2689E-77 SO2,gas 0.1516E-50 -50.819 0.9711E-49 -49.013 0.2436E-45 0.3758E-47 HCl,gas 0.2976E-24 -24.526 0.1085E-22 -22.964 0.2722E-19 0.7378E-21 andradite 0.2201E-02 -2.657 1.118 0.049 1.041 0.2906 brucite 0.5035E-01 -1.298 2.937 0.468 2.734 1.240 lizardite 0.3456 -0.461 95.77 1.981 89.14 36.79 magnetite 0.3262E-01 -1.487 7.551 0.878 7.028 1.452 troilite-low 0.7551E-03 -3.122 0.6637E-01 -1.178 0.6178E-01 0.1373E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7401 -1.509 CO2,gas 0.5131E-30 0.5131E-29 1.1955 -29.212 CH4,gas 0.3869E-03 0.3869E-02 1.2484 -2.316 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1911E-32 0.1911E-31 1.0000 -31.719 SO3,gas 0.5693E-79 0.5693E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1562E-22 0.1562E-21 1.0000 -21.806 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003645 % Solid products produced: Mass = 107.441756 g Volume = 39.788423 cm3 Porosity: -1.5021% V(tot) - V(min): -.58882E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 95.4990000 g log = 1.9800 Original solution: 999.9993000 g Original solution / Rock added: 10.47 (Water/Rock Ratio), log = 1.0200 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.15752E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.11511E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 95.4990000 g New total amount of reactant added: 96.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4226E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 96.4990000 Water: Moles liquid = 0.5473E+02 kg liquid = 0.9859E+00 Moles total = 0.5531E+02 kg total = 0.9964E+00 Activity = 0.9999 Stoichiometric ionic strength = .4867367E-02 Osmotic coef. = 0.9506 True ionic strength = .1110908E-01 Chg. balance for total moles = -.4226E-13 Max. difference allowed = 0.2255E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17649E-11 -11.7533 0.15632E-11 -11.8060 0.88572E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22843E-03 -3.6412 0.20141E-03 -3.6959 0.88171E+00 -0.0547 4 SO4-- 0.27220E-30 -30.5651 0.17505E-30 -30.7568 0.64310E+00 -0.1917 5 HCO3- 0.67863E-25 -25.1684 0.59858E-25 -25.2229 0.88204E+00 -0.0545 6 HS- 0.14770E-04 -4.8306 0.13023E-04 -4.8853 0.88174E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34447E-02 -2.4629 0.22083E-02 -2.6559 0.64108E+00 -0.1931 9 Mg++ 0.10448E-06 -6.9810 0.66882E-07 -7.1747 0.64013E+00 -0.1937 10 Fe++ 0.18543E-10 -10.7318 0.11874E-10 -10.9254 0.64034E+00 -0.1936 11 Na+ 0.53976E-03 -3.2678 0.47580E-03 -3.3226 0.88152E+00 -0.0548 12 HSiO3- 0.10859E-06 -6.9642 0.95745E-07 -7.0189 0.88171E+00 -0.0547 13 Ca(HSiO3)+ 0.24476E-08 -8.6113 0.21590E-08 -8.6658 0.88207E+00 -0.0545 14 Mg(HSiO3)+ 0.13182E-12 -12.8800 0.11628E-12 -12.9345 0.88207E+00 -0.0545 15 NaHSiO3,aq 0.30789E-08 -8.5116 0.30789E-08 -8.5116 0.10000E+01 0.0000 16 CH4,aq 0.57311E-05 -5.2418 0.57247E-05 -5.2422 0.99887E+00 -0.0005 26 CaCl+ 0.25672E-06 -6.5905 0.22645E-06 -6.6450 0.88207E+00 -0.0545 27 CaCl2,aq 0.20226E-10 -10.6941 0.20226E-10 -10.6941 0.10000E+01 0.0000 28 CaOH+ 0.23458E-03 -3.6297 0.20692E-03 -3.6842 0.88207E+00 -0.0545 30 HCl,aq 0.61752E-16 -16.2093 0.61752E-16 -16.2093 0.10000E+01 0.0000 35 FeCl+ 0.18707E-14 -14.7280 0.16501E-14 -14.7825 0.88207E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41895E-08 -8.3778 0.36955E-08 -8.4323 0.88207E+00 -0.0545 40 HFeO2- 0.22109E-04 -4.6554 0.19494E-04 -4.7101 0.88171E+00 -0.0547 41 FeO+ 0.60268E-18 -18.2199 0.53160E-18 -18.2744 0.88207E+00 -0.0545 43 FeO2- 0.26161E-10 -10.5823 0.23066E-10 -10.6370 0.88171E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77916E-02 -2.1084 0.77828E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11167E-10 -10.9521 0.98499E-11 -11.0066 0.88207E+00 -0.0545 49 MgOH+ 0.10059E-06 -6.9975 0.88725E-07 -7.0520 0.88207E+00 -0.0545 50 NaCl,aq 0.15971E-07 -7.7967 0.15971E-07 -7.7967 0.10000E+01 0.0000 51 NaOH,aq 0.19086E-05 -5.7193 0.19086E-05 -5.7193 0.10000E+01 0.0000 53 OH- 0.73989E-02 -2.1308 0.65227E-02 -2.1856 0.88158E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4414E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1764918E-11 -.9649846E-02 -.9723413E+01 0.0000 2 H2O 0.1000000E+01 0.5552373E+02 0.9999627E+06 0.0000 3 Cl- 0.2284347E-03 0.2287075E-03 0.8105822E+01 8.1101 4 SO4-- 0.2722002E-30 -.1953637E-02 -.1876106E+03 -7.1449 5 HCO3- 0.6786311E-25 0.5731136E-05 0.3495881E+00 -13.4169 6 HS- 0.1476954E-04 0.1968407E-02 0.6507872E+02 6.9207 7 H4SiO4 0.1036664E-08 0.1151529E-06 0.1106449E-01 -8.9844 8 Ca++ 0.3444689E-02 0.3679530E-02 0.1474219E+03 20.9560 9 Mg++ 0.1044809E-06 0.2050792E-06 0.4984322E-02 16.4373 10 Fe++ 0.1854344E-10 0.2213228E-04 0.1235634E+01 12.6866 11 Na+ 0.5397557E-03 0.5416833E-03 0.1244928E+02 8.4834 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2423448E+01 -.9514107E-02 -.2409121E+01 -.4813462E-02 2 H2O 0.5530974E+02 0.5474270E+02 0.5476938E+00 0.1934226E-01 3 Cl- 0.2254904E-03 0.2254904E-03 0.3033492E-24 0.0000000E+00 4 SO4-- 0.2050128E-02 -.1926156E-02 0.8797166E-02 -.4820881E-02 5 HCO3- 0.1307000E-04 0.5650519E-05 0.0000000E+00 0.7419481E-05 6 HS- -.1272698E-02 0.1940718E-02 -.8034297E-02 0.4820881E-02 7 H4SiO4 0.7051109E+00 0.1135331E-06 0.7051108E+00 0.0000000E+00 8 Ca++ 0.1033890E-01 0.3627772E-02 0.6711129E-02 0.0000000E+00 9 Mg++ 0.1098538E+01 0.2021945E-06 0.1098538E+01 0.0000000E+00 10 Fe++ 0.1041136E+00 0.2182096E-04 0.1040918E+00 0.0000000E+00 11 Na+ 0.5340637E-03 0.5340637E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4718E-15 Mass of aqueous solution: 0.986243E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 96.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.8099E-04 -4.092 0.1459E-02 -2.836 3.604 0.1377 CO2,gas 0.9840E-32 -32.007 0.4330E-30 -30.363 0.1070E-26 0.3003E-28 CH4,gas 0.7419E-05 -5.130 0.1190E-03 -3.924 0.2941 0.2286E-01 H2,gas 0.1925E-01 -1.715 0.3889E-01 -1.410 96.10 48.04 H2S,gas 0.3383E-11 -11.471 0.1153E-09 -9.938 0.2849E-06 0.7817E-08 S2,gas 0.2001E-47 -47.699 0.1283E-45 -45.892 0.3171E-42 0.4961E-44 CO,gas 0.3666E-34 -34.436 0.1027E-32 -32.988 0.2538E-29 0.9089E-31 SO3,gas 0.1101E-80 -80.958 0.8816E-79 -79.055 0.2178E-75 0.2729E-77 SO2,gas 0.1539E-50 -50.813 0.9858E-49 -49.006 0.2436E-45 0.3815E-47 HCl,gas 0.3033E-24 -24.518 0.1106E-22 -22.956 0.2733E-19 0.7520E-21 andradite 0.2237E-02 -2.650 1.137 0.056 1.047 0.2954 brucite 0.5094E-01 -1.293 2.971 0.473 2.737 1.255 lizardite 0.3492 -0.457 96.77 1.986 89.13 37.17 magnetite 0.3295E-01 -1.482 7.628 0.882 7.026 1.467 troilite-low 0.7629E-03 -3.118 0.6706E-01 -1.174 0.6177E-01 0.1387E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7401 -1.509 CO2,gas 0.5087E-30 0.5087E-29 1.1959 -29.216 CH4,gas 0.3836E-03 0.3836E-02 1.2488 -2.320 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1896E-32 0.1896E-31 1.0000 -31.722 SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1568E-22 0.1568E-21 1.0000 -21.805 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003696 % Solid products produced: Mass = 108.569461 g Volume = 40.205765 cm3 Porosity: -1.5307% V(tot) - V(min): -.60616E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 96.4990000 g log = 1.9845 Original solution: 999.9993000 g Original solution / Rock added: 10.36 (Water/Rock Ratio), log = 1.0155 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.60586E-12 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.12723E-10 4 H2,gas 9.42 9.42 0.00 0.000 0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 0.14541E-10 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 96.4990000 g New total amount of reactant added: 97.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4313E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 97.4990000 Water: Moles liquid = 0.5472E+02 kg liquid = 0.9858E+00 Moles total = 0.5531E+02 kg total = 0.9964E+00 Activity = 0.9999 Stoichiometric ionic strength = .4867944E-02 Osmotic coef. = 0.9506 True ionic strength = .1111022E-01 Chg. balance for total moles = -.4313E-13 Max. difference allowed = 0.2264E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17647E-11 -11.7533 0.15630E-11 -11.8060 0.88571E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22939E-03 -3.6394 0.20225E-03 -3.6941 0.88171E+00 -0.0547 4 SO4-- 0.27228E-30 -30.5650 0.17510E-30 -30.7567 0.64309E+00 -0.1917 5 HCO3- 0.67323E-25 -25.1718 0.59381E-25 -25.2264 0.88204E+00 -0.0545 6 HS- 0.14772E-04 -4.8306 0.13025E-04 -4.8852 0.88173E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34437E-02 -2.4630 0.22077E-02 -2.6561 0.64106E+00 -0.1931 9 Mg++ 0.10445E-06 -6.9811 0.66862E-07 -7.1748 0.64012E+00 -0.1937 10 Fe++ 0.18538E-10 -10.7319 0.11871E-10 -10.9255 0.64033E+00 -0.1936 11 Na+ 0.54375E-03 -3.2646 0.47932E-03 -3.3194 0.88151E+00 -0.0548 12 HSiO3- 0.10861E-06 -6.9641 0.95759E-07 -7.0188 0.88171E+00 -0.0547 13 Ca(HSiO3)+ 0.24473E-08 -8.6113 0.21587E-08 -8.6658 0.88207E+00 -0.0545 14 Mg(HSiO3)+ 0.13180E-12 -12.8801 0.11626E-12 -12.9346 0.88207E+00 -0.0545 15 NaHSiO3,aq 0.31021E-08 -8.5083 0.31021E-08 -8.5083 0.10000E+01 0.0000 16 CH4,aq 0.56847E-05 -5.2453 0.56783E-05 -5.2458 0.99887E+00 -0.0005 26 CaCl+ 0.25772E-06 -6.5889 0.22732E-06 -6.6434 0.88207E+00 -0.0545 27 CaCl2,aq 0.20389E-10 -10.6906 0.20389E-10 -10.6906 0.10000E+01 0.0000 28 CaOH+ 0.23455E-03 -3.6298 0.20689E-03 -3.6843 0.88207E+00 -0.0545 30 HCl,aq 0.62000E-16 -16.2076 0.62000E-16 -16.2076 0.10000E+01 0.0000 35 FeCl+ 0.18780E-14 -14.7263 0.16565E-14 -14.7808 0.88207E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41889E-08 -8.3779 0.36949E-08 -8.4324 0.88207E+00 -0.0545 40 HFeO2- 0.22112E-04 -4.6554 0.19497E-04 -4.7100 0.88171E+00 -0.0547 41 FeO+ 0.60259E-18 -18.2200 0.53153E-18 -18.2745 0.88207E+00 -0.0545 43 FeO2- 0.26165E-10 -10.5823 0.23070E-10 -10.6370 0.88171E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77916E-02 -2.1084 0.77829E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11210E-10 -10.9504 0.98880E-11 -11.0049 0.88207E+00 -0.0545 49 MgOH+ 0.10057E-06 -6.9975 0.88712E-07 -7.0520 0.88207E+00 -0.0545 50 NaCl,aq 0.16156E-07 -7.7917 0.16156E-07 -7.7917 0.10000E+01 0.0000 51 NaOH,aq 0.19230E-05 -5.7160 0.19230E-05 -5.7160 0.10000E+01 0.0000 53 OH- 0.74000E-02 -2.1308 0.65237E-02 -2.1855 0.88158E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4397E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1764667E-11 -.9650964E-02 -.9724539E+01 0.0000 2 H2O 0.1000000E+01 0.5552373E+02 0.9999626E+06 0.0000 3 Cl- 0.2293873E-03 0.2296612E-03 0.8139623E+01 8.1119 4 SO4-- 0.2722814E-30 -.1953597E-02 -.1876067E+03 -7.1446 5 HCO3- 0.6732254E-25 0.5684696E-05 0.3467553E+00 -13.4203 6 HS- 0.1477176E-04 0.1968369E-02 0.6507746E+02 6.9208 7 H4SiO4 0.1036664E-08 0.1151922E-06 0.1106827E-01 -8.9844 8 Ca++ 0.3443746E-02 0.3678554E-02 0.1473828E+03 20.9560 9 Mg++ 0.1044523E-06 0.2050364E-06 0.4983280E-02 16.4373 10 Fe++ 0.1853837E-10 0.2213565E-04 0.1235822E+01 12.6866 11 Na+ 0.5437525E-03 0.5456947E-03 0.1254147E+02 8.4867 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2448562E+01 -.9513806E-02 -.2434163E+01 -.4885031E-02 2 H2O 0.5530769E+02 0.5473463E+02 0.5534282E+00 0.1962979E-01 3 Cl- 0.2263973E-03 0.2263973E-03 0.3090956E-24 0.0000000E+00 4 SO4-- 0.2071109E-02 -.1925833E-02 0.8889439E-02 -.4892497E-02 5 HCO3- 0.1307000E-04 0.5603906E-05 0.0000000E+00 0.7466094E-05 6 HS- -.1285886E-02 0.1940395E-02 -.8118778E-02 0.4892497E-02 7 H4SiO4 0.7124178E+00 0.1135551E-06 0.7124177E+00 0.0000000E+00 8 Ca++ 0.1044589E-01 0.3626275E-02 0.6819615E-02 0.0000000E+00 9 Mg++ 0.1109922E+01 0.2021224E-06 0.1109921E+01 0.0000000E+00 10 Fe++ 0.1051925E+00 0.2182106E-04 0.1051707E+00 0.0000000E+00 11 Na+ 0.5379394E-03 0.5379394E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3608E-15 Mass of aqueous solution: 0.986098E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 97.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.8220E-04 -4.085 0.1480E-02 -2.830 3.604 0.1398 CO2,gas 0.9901E-32 -32.004 0.4358E-30 -30.361 0.1061E-26 0.3023E-28 CH4,gas 0.7466E-05 -5.127 0.1198E-03 -3.922 0.2916 0.2301E-01 H2,gas 0.1954E-01 -1.709 0.3947E-01 -1.404 96.10 48.76 H2S,gas 0.3434E-11 -11.464 0.1170E-09 -9.932 0.2849E-06 0.7933E-08 S2,gas 0.2031E-47 -47.692 0.1302E-45 -45.885 0.3171E-42 0.5035E-44 CO,gas 0.3691E-34 -34.433 0.1034E-32 -32.986 0.2517E-29 0.9149E-31 SO3,gas 0.1117E-80 -80.952 0.8946E-79 -79.048 0.2178E-75 0.2770E-77 SO2,gas 0.1562E-50 -50.806 0.1000E-48 -49.000 0.2436E-45 0.3871E-47 HCl,gas 0.3091E-24 -24.510 0.1127E-22 -22.948 0.2744E-19 0.7662E-21 andradite 0.2273E-02 -2.643 1.155 0.063 1.053 0.3001 brucite 0.5152E-01 -1.288 3.005 0.478 2.740 1.269 lizardite 0.3528 -0.452 97.76 1.990 89.12 37.56 magnetite 0.3328E-01 -1.478 7.705 0.887 7.024 1.482 troilite-low 0.7707E-03 -3.113 0.6774E-01 -1.169 0.6176E-01 0.1401E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4187E-02 0.4187E-01 0.7401 -1.509 CO2,gas 0.5044E-30 0.5044E-29 1.1963 -29.219 CH4,gas 0.3803E-03 0.3803E-02 1.2493 -2.323 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1880E-32 0.1880E-31 1.0000 -31.726 SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1575E-22 0.1575E-21 1.0000 -21.803 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003748 % Solid products produced: Mass = 109.697165 g Volume = 40.623107 cm3 Porosity: -1.5588% V(tot) - V(min): -.62351E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 97.4990000 g log = 1.9890 Original solution: 999.9993000 g Original solution / Rock added: 10.26 (Water/Rock Ratio), log = 1.0110 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.10906E-10 3 CH4,gas 3.97 3.97 0.00 0.000 0.30293E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.24235E-11 6 S2,gas -6.24 -6.24 0.00 0.000 0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.72704E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.12117E-10 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 97.4990000 g New total amount of reactant added: 98.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4310E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 98.4990000 Water: Moles liquid = 0.5471E+02 kg liquid = 0.9856E+00 Moles total = 0.5531E+02 kg total = 0.9963E+00 Activity = 0.9999 Stoichiometric ionic strength = .4868520E-02 Osmotic coef. = 0.9506 True ionic strength = .1111135E-01 Chg. balance for total moles = -.4310E-13 Max. difference allowed = 0.2273E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17644E-11 -11.7534 0.15628E-11 -11.8061 0.88571E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.23034E-03 -3.6376 0.20309E-03 -3.6923 0.88170E+00 -0.0547 4 SO4-- 0.27236E-30 -30.5649 0.17515E-30 -30.7566 0.64307E+00 -0.1917 5 HCO3- 0.66791E-25 -25.1753 0.58912E-25 -25.2298 0.88204E+00 -0.0545 6 HS- 0.14774E-04 -4.8305 0.13027E-04 -4.8852 0.88173E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34428E-02 -2.4631 0.22070E-02 -2.6562 0.64105E+00 -0.1931 9 Mg++ 0.10442E-06 -6.9812 0.66843E-07 -7.1749 0.64011E+00 -0.1937 10 Fe++ 0.18533E-10 -10.7320 0.11867E-10 -10.9257 0.64032E+00 -0.1936 11 Na+ 0.54775E-03 -3.2614 0.48285E-03 -3.3162 0.88151E+00 -0.0548 12 HSiO3- 0.10862E-06 -6.9641 0.95773E-07 -7.0188 0.88170E+00 -0.0547 13 Ca(HSiO3)+ 0.24469E-08 -8.6114 0.21583E-08 -8.6659 0.88206E+00 -0.0545 14 Mg(HSiO3)+ 0.13179E-12 -12.8801 0.11624E-12 -12.9346 0.88206E+00 -0.0545 15 NaHSiO3,aq 0.31254E-08 -8.5051 0.31254E-08 -8.5051 0.10000E+01 0.0000 16 CH4,aq 0.56390E-05 -5.2488 0.56327E-05 -5.2493 0.99887E+00 -0.0005 26 CaCl+ 0.25871E-06 -6.5872 0.22820E-06 -6.6417 0.88206E+00 -0.0545 27 CaCl2,aq 0.20552E-10 -10.6871 0.20552E-10 -10.6871 0.10000E+01 0.0000 28 CaOH+ 0.23452E-03 -3.6298 0.20686E-03 -3.6843 0.88206E+00 -0.0545 30 HCl,aq 0.62249E-16 -16.2059 0.62249E-16 -16.2059 0.10000E+01 0.0000 35 FeCl+ 0.18852E-14 -14.7246 0.16629E-14 -14.7791 0.88206E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41883E-08 -8.3780 0.36944E-08 -8.4325 0.88206E+00 -0.0545 40 HFeO2- 0.22116E-04 -4.6553 0.19499E-04 -4.7100 0.88170E+00 -0.0547 41 FeO+ 0.60251E-18 -18.2200 0.53145E-18 -18.2745 0.88206E+00 -0.0545 43 FeO2- 0.26169E-10 -10.5822 0.23073E-10 -10.6369 0.88170E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77917E-02 -2.1084 0.77829E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11253E-10 -10.9487 0.99262E-11 -11.0032 0.88206E+00 -0.0545 49 MgOH+ 0.10056E-06 -6.9976 0.88699E-07 -7.0521 0.88206E+00 -0.0545 50 NaCl,aq 0.16343E-07 -7.7867 0.16343E-07 -7.7867 0.10000E+01 0.0000 51 NaOH,aq 0.19374E-05 -5.7128 0.19374E-05 -5.7128 0.10000E+01 0.0000 53 OH- 0.74011E-02 -2.1307 0.65246E-02 -2.1854 0.88157E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4362E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1764416E-11 -.9652082E-02 -.9725665E+01 0.0000 2 H2O 0.1000000E+01 0.5552373E+02 0.9999625E+06 0.0000 3 Cl- 0.2303401E-03 0.2306152E-03 0.8173434E+01 8.1138 4 SO4-- 0.2723627E-30 -.1953558E-02 -.1876029E+03 -7.1444 5 HCO3- 0.6679088E-25 0.5639018E-05 0.3439690E+00 -13.4237 6 HS- 0.1477399E-04 0.1968332E-02 0.6507622E+02 6.9209 7 H4SiO4 0.1036664E-08 0.1152316E-06 0.1107205E-01 -8.9844 8 Ca++ 0.3442802E-02 0.3677579E-02 0.1473437E+03 20.9560 9 Mg++ 0.1044236E-06 0.2049936E-06 0.4982238E-02 16.4373 10 Fe++ 0.1853331E-10 0.2213902E-04 0.1236010E+01 12.6866 11 Na+ 0.5477504E-03 0.5497073E-03 0.1263369E+02 8.4899 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2473676E+01 -.9513505E-02 -.2459206E+01 -.4956601E-02 2 H2O 0.5530564E+02 0.5472656E+02 0.5591626E+00 0.1991732E-01 3 Cl- 0.2273042E-03 0.2273042E-03 0.3148782E-24 0.0000000E+00 4 SO4-- 0.2092090E-02 -.1925510E-02 0.8981712E-02 -.4964113E-02 5 HCO3- 0.1307000E-04 0.5558057E-05 0.0000000E+00 0.7511943E-05 6 HS- -.1299075E-02 0.1940072E-02 -.8203260E-02 0.4964113E-02 7 H4SiO4 0.7197247E+00 0.1135772E-06 0.7197246E+00 0.0000000E+00 8 Ca++ 0.1055288E-01 0.3624779E-02 0.6928101E-02 0.0000000E+00 9 Mg++ 0.1121306E+01 0.2020504E-06 0.1121305E+01 0.0000000E+00 10 Fe++ 0.1062715E+00 0.2182117E-04 0.1062496E+00 0.0000000E+00 11 Na+ 0.5418150E-03 0.5418150E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6661E-15 Mass of aqueous solution: 0.985952E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 98.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.8340E-04 -4.079 0.1502E-02 -2.823 3.605 0.1418 CO2,gas 0.9962E-32 -32.002 0.4384E-30 -30.358 0.1052E-26 0.3042E-28 CH4,gas 0.7512E-05 -5.124 0.1205E-03 -3.919 0.2891 0.2315E-01 H2,gas 0.1983E-01 -1.703 0.4005E-01 -1.397 96.11 49.47 H2S,gas 0.3484E-11 -11.458 0.1187E-09 -9.925 0.2849E-06 0.8049E-08 S2,gas 0.2061E-47 -47.686 0.1321E-45 -45.879 0.3171E-42 0.5109E-44 CO,gas 0.3715E-34 -34.430 0.1040E-32 -32.983 0.2497E-29 0.9208E-31 SO3,gas 0.1134E-80 -80.945 0.9077E-79 -79.042 0.2178E-75 0.2810E-77 SO2,gas 0.1585E-50 -50.800 0.1015E-48 -48.994 0.2436E-45 0.3928E-47 HCl,gas 0.3149E-24 -24.502 0.1148E-22 -22.940 0.2755E-19 0.7806E-21 andradite 0.2309E-02 -2.637 1.174 0.070 1.059 0.3049 brucite 0.5211E-01 -1.283 3.040 0.483 2.743 1.284 lizardite 0.3564 -0.448 98.76 1.995 89.11 37.94 magnetite 0.3362E-01 -1.473 7.782 0.891 7.022 1.497 troilite-low 0.7785E-03 -3.109 0.6843E-01 -1.165 0.6175E-01 0.1415E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4188E-02 0.4188E-01 0.7401 -1.509 CO2,gas 0.5002E-30 0.5002E-29 1.1968 -29.223 CH4,gas 0.3772E-03 0.3772E-02 1.2497 -2.327 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1865E-32 0.1865E-31 1.0000 -31.729 SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1581E-22 0.1581E-21 1.0000 -21.801 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003799 % Solid products produced: Mass = 110.824870 g Volume = 41.040449 cm3 Porosity: -1.5863% V(tot) - V(min): -.64085E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 98.4990000 g log = 1.9934 Original solution: 999.9993000 g Original solution / Rock added: 10.15 (Water/Rock Ratio), log = 1.0066 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.12117E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.72704E-11 4 H2,gas 9.42 9.42 0.00 0.000 0.00000E+00 5 H2S,gas -6.90 -6.90 0.00 0.000 0.48469E-11 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.24235E-10 10 SO2,gas 4.15 4.15 0.00 0.000 0.72704E-11 11 HCl,gas 7.30 7.30 0.00 0.000 -0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 98.4990000 g New total amount of reactant added: 99.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4351E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 14 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 99.4990000 Water: Moles liquid = 0.5470E+02 kg liquid = 0.9855E+00 Moles total = 0.5530E+02 kg total = 0.9963E+00 Activity = 0.9999 Stoichiometric ionic strength = .4869096E-02 Osmotic coef. = 0.9506 True ionic strength = .1111249E-01 Chg. balance for total moles = -.4351E-13 Max. difference allowed = 0.2282E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17642E-11 -11.7535 0.15625E-11 -11.8062 0.88571E+00 -0.0527 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.23129E-03 -3.6358 0.20393E-03 -3.6905 0.88170E+00 -0.0547 4 SO4-- 0.27244E-30 -30.5647 0.17520E-30 -30.7565 0.64306E+00 -0.1917 5 HCO3- 0.66268E-25 -25.1787 0.58450E-25 -25.2332 0.88203E+00 -0.0545 6 HS- 0.14776E-04 -4.8304 0.13029E-04 -4.8851 0.88173E+00 -0.0547 7 H4SiO4 0.10367E-08 -8.9844 0.10367E-08 -8.9844 0.10000E+01 0.0000 8 Ca++ 0.34419E-02 -2.4632 0.22064E-02 -2.6563 0.64104E+00 -0.1931 9 Mg++ 0.10439E-06 -6.9813 0.66823E-07 -7.1751 0.64010E+00 -0.1938 10 Fe++ 0.18528E-10 -10.7322 0.11864E-10 -10.9258 0.64031E+00 -0.1936 11 Na+ 0.55175E-03 -3.2583 0.48637E-03 -3.3130 0.88150E+00 -0.0548 12 HSiO3- 0.10864E-06 -6.9640 0.95787E-07 -7.0187 0.88170E+00 -0.0547 13 Ca(HSiO3)+ 0.24466E-08 -8.6114 0.21580E-08 -8.6659 0.88206E+00 -0.0545 14 Mg(HSiO3)+ 0.13177E-12 -12.8802 0.11623E-12 -12.9347 0.88206E+00 -0.0545 15 NaHSiO3,aq 0.31487E-08 -8.5019 0.31487E-08 -8.5019 0.10000E+01 0.0000 16 CH4,aq 0.55941E-05 -5.2523 0.55878E-05 -5.2528 0.99887E+00 -0.0005 26 CaCl+ 0.25971E-06 -6.5855 0.22908E-06 -6.6400 0.88206E+00 -0.0545 27 CaCl2,aq 0.20717E-10 -10.6837 0.20717E-10 -10.6837 0.10000E+01 0.0000 28 CaOH+ 0.23448E-03 -3.6299 0.20683E-03 -3.6844 0.88206E+00 -0.0545 30 HCl,aq 0.62497E-16 -16.2041 0.62497E-16 -16.2041 0.10000E+01 0.0000 35 FeCl+ 0.18925E-14 -14.7230 0.16693E-14 -14.7775 0.88206E+00 -0.0545 38 FeO,aq 0.19181E-07 -7.7171 0.19181E-07 -7.7171 0.10000E+01 0.0000 39 FeOH+ 0.41878E-08 -8.3780 0.36938E-08 -8.4325 0.88206E+00 -0.0545 40 HFeO2- 0.22119E-04 -4.6552 0.19502E-04 -4.7099 0.88170E+00 -0.0547 41 FeO+ 0.60242E-18 -18.2201 0.53137E-18 -18.2746 0.88206E+00 -0.0545 43 FeO2- 0.26173E-10 -10.5822 0.23076E-10 -10.6368 0.88170E+00 -0.0547 44 HFeO2,aq 0.14407E-12 -12.8414 0.14407E-12 -12.8414 0.10000E+01 0.0000 45 H2,aq 0.77917E-02 -2.1084 0.77829E-02 -2.1089 0.99887E+00 -0.0005 48 MgCl+ 0.11297E-10 -10.9471 0.99643E-11 -11.0016 0.88206E+00 -0.0545 49 MgOH+ 0.10054E-06 -6.9976 0.88686E-07 -7.0521 0.88206E+00 -0.0545 50 NaCl,aq 0.16530E-07 -7.7817 0.16530E-07 -7.7817 0.10000E+01 0.0000 51 NaOH,aq 0.19518E-05 -5.7096 0.19518E-05 -5.7096 0.10000E+01 0.0000 53 OH- 0.74022E-02 -2.1306 0.65256E-02 -2.1854 0.88157E+00 -0.0547 56 H2S,aq 0.19719E-09 -9.7051 0.19697E-09 -9.7056 0.99887E+00 -0.0005 Charge balance for all species = -.4395E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1764166E-11 -.9653201E-02 -.9726791E+01 0.0000 2 H2O 0.1000000E+01 0.5552373E+02 0.9999624E+06 0.0000 3 Cl- 0.2312932E-03 0.2315695E-03 0.8207254E+01 8.1157 4 SO4-- 0.2724441E-30 -.1953519E-02 -.1875992E+03 -7.1441 5 HCO3- 0.6626789E-25 0.5594084E-05 0.3412281E+00 -13.4270 6 HS- 0.1477621E-04 0.1968295E-02 0.6507501E+02 6.9211 7 H4SiO4 0.1036664E-08 0.1152709E-06 0.1107583E-01 -8.9844 8 Ca++ 0.3441859E-02 0.3676603E-02 0.1473046E+03 20.9560 9 Mg++ 0.1043950E-06 0.2049507E-06 0.4981196E-02 16.4373 10 Fe++ 0.1852825E-10 0.2214239E-04 0.1236198E+01 12.6866 11 Na+ 0.5517495E-03 0.5537210E-03 0.1272594E+02 8.4931 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2498790E+01 -.9513204E-02 -.2484249E+01 -.5028170E-02 2 H2O 0.5530359E+02 0.5471849E+02 0.5648970E+00 0.2020485E-01 3 Cl- 0.2282111E-03 0.2282111E-03 0.3206969E-24 0.0000000E+00 4 SO4-- 0.2113070E-02 -.1925187E-02 0.9073985E-02 -.5035727E-02 5 HCO3- 0.1307000E-04 0.5512955E-05 0.0000000E+00 0.7557045E-05 6 HS- -.1312264E-02 0.1939750E-02 -.8287741E-02 0.5035728E-02 7 H4SiO4 0.7270316E+00 0.1135992E-06 0.7270315E+00 0.0000000E+00 8 Ca++ 0.1065987E-01 0.3623283E-02 0.7036588E-02 0.0000000E+00 9 Mg++ 0.1132690E+01 0.2019784E-06 0.1132689E+01 0.0000000E+00 10 Fe++ 0.1073504E+00 0.2182127E-04 0.1073285E+00 0.0000000E+00 11 Na+ 0.5456906E-03 0.5456906E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2498E-15 Mass of aqueous solution: 0.985807E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 99.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) H2O,gas 0.8461E-04 -4.073 0.1524E-02 -2.817 3.605 0.1439 CO2,gas 0.1002E-31 -31.999 0.4410E-30 -30.356 0.1043E-26 0.3062E-28 CH4,gas 0.7557E-05 -5.122 0.1212E-03 -3.916 0.2867 0.2330E-01 H2,gas 0.2011E-01 -1.697 0.4063E-01 -1.391 96.11 50.19 H2S,gas 0.3534E-11 -11.452 0.1204E-09 -9.919 0.2849E-06 0.8165E-08 S2,gas 0.2091E-47 -47.680 0.1340E-45 -45.873 0.3171E-42 0.5182E-44 CO,gas 0.3738E-34 -34.427 0.1047E-32 -32.980 0.2477E-29 0.9267E-31 SO3,gas 0.1150E-80 -80.939 0.9208E-79 -79.036 0.2178E-75 0.2851E-77 SO2,gas 0.1607E-50 -50.794 0.1030E-48 -48.987 0.2436E-45 0.3985E-47 HCl,gas 0.3207E-24 -24.494 0.1169E-22 -22.932 0.2766E-19 0.7950E-21 andradite 0.2346E-02 -2.630 1.192 0.076 1.065 0.3097 brucite 0.5270E-01 -1.278 3.074 0.488 2.746 1.298 lizardite 0.3600 -0.444 99.76 1.999 89.11 38.32 magnetite 0.3395E-01 -1.469 7.860 0.895 7.020 1.511 troilite-low 0.7862E-03 -3.104 0.6911E-01 -1.160 0.6174E-01 0.1429E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity H2O,gas 0.4188E-02 0.4188E-01 0.7400 -1.509 CO2,gas 0.4960E-30 0.4960E-29 1.1972 -29.226 CH4,gas 0.3740E-03 0.3740E-02 1.2501 -2.330 H2,gas 0.9954E+00 0.9954E+01 1.0066 1.001 H2S,gas 0.1749E-09 0.1749E-08 0.9337 -8.787 S2,gas 0.1035E-45 0.1035E-44 1.0000 -44.985 CO,gas 0.1850E-32 0.1850E-31 1.0000 -31.733 SO3,gas 0.5692E-79 0.5692E-78 1.0000 -78.245 SO2,gas 0.7956E-49 0.7956E-48 1.0000 -48.099 HCl,gas 0.1587E-22 0.1587E-21 1.0000 -21.799 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Current weight percent of gas: 0.003851 % Solid products produced: Mass = 111.952575 g Volume = 41.457791 cm3 Porosity: -1.6132% V(tot) - V(min): -.65819E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 99.4990000 g log = 1.9978 Original solution: 999.9993000 g Original solution / Rock added: 10.05 (Water/Rock Ratio), log = 1.0022 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 2.51 0.00 0.000 -0.12117E-11 2 CO2,gas -6.81 -6.81 0.00 0.000 0.60586E-11 3 CH4,gas 3.97 3.97 0.00 0.000 0.60586E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.24235E-11 5 H2S,gas -6.90 -6.90 0.00 0.000 0.00000E+00 6 S2,gas -6.24 -6.24 0.00 0.000 -0.48469E-11 7 CO,gas 5.11 5.11 0.00 0.000 -0.24235E-11 8 SO3,gas 24.88 24.88 0.00 0.000 -0.48469E-11 10 SO2,gas 4.15 4.15 0.00 0.000 -0.24235E-11 11 HCl,gas 7.30 7.30 0.00 0.000 0.12117E-11 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.731 0.11610E+06 -84.097 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 35 diopside 21.68 19.42 -2.26 -0.226 0.30767E+04 36 hedenbergite 19.24 15.67 -3.57 -0.357 0.48662E+04 42 fayalite 19.91 16.39 -3.52 -0.503 0.48051E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65424E+04 46 greenalite 22.57 20.09 -2.48 -0.207 0.33837E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27930E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32051E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54180E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48933E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42072E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94520E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38006E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19916E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30025E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39476E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47836E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25218E+04 103 tobermorite 11.34 8.47 -2.87 -0.782 0.39104E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11567E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 99.4990000 g New total amount of reactant added: 100.4990000 g Mixing fraction reached given limit of 0.1000E+03 TOTMIX = 0.1005E+03 Execution stopped.