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. -0.12175E-02 0.21276E-09 0.9629 0.00000000E+00 H2O 2 0. 0.55507E+02 0.10000E+01 1.0000 0.00000000E+00 Cl- 3 -1. 0.13802E-03 0.13801E-03 0.9627 0.00000000E+00 SO4-- 4 -2. 0.26533E-04 0.19648E-04 0.9065 0.00000000E+00 HCO3- 5 -1. 0.13070E-04 0.10379E-04 0.9627 0.00000000E+00 HS- 6 -1. -0.64625E-06 0.23244E-06 0.9627 0.00000000E+00 H4SiO4 7 0. 0.35804E-03 0.43128E-06 1.0000 0.00000000E+00 Ca++ 8 2. 0.19714E-04 0.19570E-04 0.9064 0.00000000E+00 Mg++ 9 2. 0.55781E-03 0.22708E-04 0.9064 0.00000000E+00 Fe++ 10 2. 0.52867E-04 0.43598E-09 0.9064 0.00000000E+00 Na+ 11 1. 0.16026E-03 0.16025E-03 0.9627 0.00000000E+00 Chg. balance for total moles = 0.4600E-16 Max. difference allowed = 0.1380E-07 The following parameters were given: ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000 SLIM = 0.500000E+00 TEMP = 25.0000 SINC = 0.1000E-01 TEMPC = 0.0000 TOTMIX = 0.490000E-01 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 = 1.0196 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 0.2982E-05 akermanite 14 47.757 0.0000E+00 pyrrhotite 70 -3.744 0.0000E+00 akimotoite 15 21.832 0.0000E+00 pyrrhotiteFe0.875 71 -6.066 0.0000E+00 akimotoite-Fe 16 17.450 0.0000E+00 quartz 72 -3.749 0.0000E+00 andradite 17 51.869 0.0000E+00 rankinite 73 52.032 0.0000E+00 anhydrite 18 -4.257 0.0000E+00 riebeckite 74 29.227 0.0000E+00 ankerite 19 -0.278 0.0000E+00 ringwoodite-Fe 75 21.530 0.0000E+00 anthophyllite 20 72.475 0.0000E+00 ringwoodite-Mg 76 36.819 0.0000E+00 anthophyllite-Fe 21 43.965 0.0000E+00 siderite 77 -1.758 0.0000E+00 aragonite 22 2.029 0.0000E+00 spurrite 78 76.575 0.0000E+00 brucite 23 16.437 0.0000E+00 stishovite 79 3.175 0.0000E+00 calcite 24 1.869 0.0000E+00 sulfur 80 -10.517 0.0000E+00 chrysotile 25 32.292 0.0000E+00 talc 81 23.394 0.0000E+00 chondrodite 26 76.239 0.0000E+00 talc-Fe 82 19.624 0.0000E+00 chlorite-Al-free 27 63.746 0.0000E+00 tilleyite 83 54.507 0.0000E+00 clinohumite 28 131.757 0.0000E+00 titanite-CaSi 84 19.390 0.0000E+00 coesite 29 -3.002 0.0000E+00 tridymite 85 -3.255 0.0000E+00 corundum-MgSi 30 24.711 0.0000E+00 tremolite 86 65.626 0.0000E+00 cristobalite 31 -3.111 0.0000E+00 ferroactinolite 87 53.929 0.0000E+00 cummingtonite 32 72.799 0.0000E+00 troilite-low 88 -4.005 0.0000E+00 deerite 33 138.736 0.0000E+00 wadsleyite-Fe 89 21.893 0.0000E+00 diamond 34 -4.478 0.0000E+00 wadsleyite-Mg 90 34.716 0.0000E+00 diopside 35 21.680 0.0000E+00 walstromite 91 14.758 0.0000E+00 hedenbergite 36 19.241 0.0000E+00 wollastonite 92 13.432 0.0000E+00 dolomite,ordered 37 3.047 0.0000E+00 pseudo-wollastonite 93 14.173 0.0000E+00 enstatite 38 23.936 0.0000E+00 akaganeite 94 10.870 0.0000E+00 clinoenstatite-HiP 39 25.290 0.0000E+00 calcium 95 105.272 0.0000E+00 clinoenstatite 40 23.806 0.0000E+00 chalcedony 96 -3.515 0.0000E+00 protoenstatite 41 24.693 0.0000E+00 sepiolite 97 31.532 0.0000E+00 fayalite 42 19.911 0.0000E+00 alite 98 73.679 0.0000E+00 ferrosilite 43 16.247 0.0000E+00 belite 99 38.835 0.0000E+00 forsterite 44 28.686 0.0000E+00 gypsum 100 -4.581 0.0000E+00 graphite 45 -4.987 0.0000E+00 jennite 101 29.456 0.0000E+00 greenalite 46 22.571 0.3648E-06 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 0.2439E-04 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 0.1783E-03 silica-amorphous 110 -2.462 0.0000E+00 magnesite 55 2.401 0.0000E+00 sodium-oxide 111 67.428 0.0000E+00 magnetite 56 28.640 0.0000E+00 112 0.000 0.0000E+00 Initial composition of reactant (wt%): SiO2 43.90 CaO 0.6000 Fe2O3 1.340 Na2O 0.9200E-02 FeO 6.490 FeS 0.6850E-01 MgO 45.90 NaCl 0.5300E-02 Sum of wt% of reactants: 98.3130 Reactant consumed: 0.0490000 g log = -1.3098 Original solution: 999.9993000 g Original solution / Rock added: 20408.15 (Water/Rock Ratio), log = 4.3098 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 greenalite 18 iron 9 lizardite 18 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 = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0490000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2805503E-03 Osmotic coef. = 0.9911 True ionic strength = .3095232E-03 Chg. balance for total moles = 0.4600E-16 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.21276E-09 -9.6721 0.20486E-09 -9.6885 0.96286E+00 -0.0164 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13287E-03 -3.8766 0.96271E+00 -0.0165 4 SO4-- 0.19648E-04 -4.7067 0.17812E-04 -4.7493 0.90654E+00 -0.0426 5 HCO3- 0.10379E-04 -4.9838 0.99926E-05 -5.0003 0.96273E+00 -0.0165 6 HS- 0.23244E-06 -6.6337 0.22377E-06 -6.6502 0.96272E+00 -0.0165 7 H4SiO4 0.43128E-06 -6.3652 0.43128E-06 -6.3652 0.10000E+01 0.0000 8 Ca++ 0.19570E-04 -4.7084 0.17739E-04 -4.7511 0.90644E+00 -0.0427 9 Mg++ 0.22708E-04 -4.6438 0.20582E-04 -4.6865 0.90638E+00 -0.0427 10 Fe++ 0.43598E-09 -9.3605 0.39517E-09 -9.4032 0.90639E+00 -0.0427 11 Na+ 0.16025E-03 -3.7952 0.15428E-03 -3.8117 0.96271E+00 -0.0165 12 HSiO3- 0.31568E-06 -6.5008 0.30391E-06 -6.5173 0.96271E+00 -0.0165 13 Ca(HSiO3)+ 0.57179E-10 -10.2428 0.55048E-10 -10.2593 0.96273E+00 -0.0165 14 Mg(HSiO3)+ 0.11798E-09 -9.9282 0.11358E-09 -9.9447 0.96273E+00 -0.0165 15 NaHSiO3,aq 0.31688E-08 -8.4991 0.31688E-08 -8.4991 0.10000E+01 0.0000 16 CH4,aq 0.16141E-12 -12.7921 0.16140E-12 -12.7921 0.99993E+00 0.0000 21 CO,aq 0.13568E-19 -19.8675 0.13568E-19 -19.8675 0.10000E+01 0.0000 22 CO2,aq 0.44842E-08 -8.3483 0.44839E-08 -8.3483 0.99993E+00 0.0000 23 CO3-2 0.25500E-05 -5.5935 0.23116E-05 -5.6361 0.90651E+00 -0.0426 24 CaCO3,aq 0.86828E-07 -7.0613 0.86828E-07 -7.0613 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20460E-08 -8.6891 0.19698E-08 -8.7056 0.96273E+00 -0.0165 26 CaCl+ 0.12464E-08 -8.9043 0.12000E-08 -8.9208 0.96273E+00 -0.0165 27 CaCl2,aq 0.70704E-13 -13.1506 0.70704E-13 -13.1506 0.10000E+01 0.0000 28 CaOH+ 0.13176E-07 -7.8802 0.12685E-07 -7.8967 0.96273E+00 -0.0165 29 CaSO4,aq 0.40667E-07 -7.3908 0.40667E-07 -7.3908 0.10000E+01 0.0000 30 HCl,aq 0.53385E-14 -14.2726 0.53385E-14 -14.2726 0.10000E+01 0.0000 35 FeCl+ 0.37628E-13 -13.4245 0.36226E-13 -13.4410 0.96273E+00 -0.0165 38 FeO,aq 0.37174E-10 -10.4298 0.37174E-10 -10.4298 0.10000E+01 0.0000 39 FeOH+ 0.97491E-09 -9.0110 0.93858E-09 -9.0275 0.96273E+00 -0.0165 40 HFeO2- 0.29950E-09 -9.5236 0.28833E-09 -9.5401 0.96271E+00 -0.0165 41 FeO+ 0.76400E-15 -15.1169 0.73553E-15 -15.1334 0.96273E+00 -0.0165 43 FeO2- 0.19306E-11 -11.7143 0.18586E-11 -11.7308 0.96271E+00 -0.0165 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.26227E-09 -9.5812 0.26226E-09 -9.5813 0.99993E+00 0.0000 46 MgCO3,aq 0.45185E-07 -7.3450 0.45185E-07 -7.3450 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.23146E-08 -8.6355 0.22283E-08 -8.6520 0.96273E+00 -0.0165 48 MgCl+ 0.20770E-08 -8.6826 0.19996E-08 -8.6991 0.96273E+00 -0.0165 49 MgOH+ 0.21644E-06 -6.6647 0.20838E-06 -6.6812 0.96273E+00 -0.0165 50 NaCl,aq 0.34162E-08 -8.4665 0.34162E-08 -8.4665 0.10000E+01 0.0000 51 NaOH,aq 0.47229E-08 -8.3258 0.47229E-08 -8.3258 0.10000E+01 0.0000 53 OH- 0.51709E-04 -4.2864 0.49780E-04 -4.3029 0.96270E+00 -0.0165 56 H2S,aq 0.44356E-09 -9.3530 0.44353E-09 -9.3531 0.99993E+00 0.0000 57 S2-2 0.30431E-16 -16.5167 0.27586E-16 -16.5593 0.90651E+00 -0.0426 63 SO3-2 0.15765E-14 -14.8023 0.14294E-14 -14.8448 0.90672E+00 -0.0425 64 HSO3- 0.48222E-17 -17.3168 0.46424E-17 -17.3333 0.96271E+00 -0.0165 65 HSO4- 0.35839E-12 -12.4456 0.34504E-12 -12.4621 0.96275E+00 -0.0165 67 S2O3-2 0.53731E-16 -16.2698 0.48708E-16 -16.3124 0.90651E+00 -0.0426 Charge balance for all species = 0.4595E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2127601E-09 -.5494081E-04 -.5537641E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999874E+06 0.0000 3 Cl- 0.1380144E-03 0.1380212E-03 0.4893209E+01 5.8120 4 SO4-- 0.1964817E-04 0.1968877E-04 0.1891314E+01 14.6278 5 HCO3- 0.1037940E-04 0.1307024E-04 0.7975006E+00 4.6882 6 HS- 0.2324355E-06 0.2329444E-06 0.7703850E-02 3.0383 7 H4SiO4 0.4312807E-06 0.7503027E-06 0.7211483E-01 -6.3652 8 Ca++ 0.1956992E-04 0.1971394E-04 0.7900862E+00 14.6260 9 Mg++ 0.2270760E-04 0.2297373E-04 0.5585311E+00 14.6906 10 Fe++ 0.4359768E-09 0.1751050E-08 0.9778979E-04 9.9739 11 Na+ 0.1602526E-03 0.1602639E-03 0.3684393E+01 5.8768 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1217539E-02 -.5493979E-04 -.1162599E-02 0.0000000E+00 2 H2O 0.5550749E+02 0.5550727E+02 0.2244501E-03 0.0000000E+00 3 Cl- 0.1380186E-03 0.1380186E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2653253E-04 0.1968841E-04 0.6844120E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6462469E-06 0.2329401E-06 -.8791870E-06 0.0000000E+00 7 H4SiO4 0.3580393E-03 0.7502888E-06 0.3572890E-03 0.0000000E+00 8 Ca++ 0.1971357E-04 0.1971357E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5578125E-03 0.2297331E-04 0.5348392E-03 0.0000000E+00 10 Fe++ 0.5286654E-04 0.1751018E-08 0.5286479E-04 0.0000000E+00 11 Na+ 0.1602609E-03 0.1602609E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1626E-18 Mass of aqueous solution: 0.999993E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0490000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.3648E-06 -6.438 0.1356E-03 -3.868 0.2521 0.4370E-04 hematite 0.2439E-04 -4.613 0.3896E-02 -2.409 7.242 0.7384E-03 lizardite 0.1783E-03 -3.749 0.4940E-01 -1.306 91.84 0.1898E-01 pyrite 0.2982E-05 -5.525 0.3578E-03 -3.446 0.6652 0.7140E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2042E-02 0.2042E-02 1.0000 -2.690 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9980E+00 0.9980E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.053792 g Volume = 0.019833 cm3 Porosity: 98.0549% V(tot) - V(min): 0.99977E+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: 0.0490000 g log = -1.3098 Original solution: 999.9993000 g Original solution / Rock added: 20408.15 (Water/Rock Ratio), log = 4.3098 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9959E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4270E-05 1.0005 0.1331E-06 0.1330E-06 CH4,gas 0.4332E-08 1.0008 0.1351E-09 0.1350E-09 H2,gas 0.1084E-04 1.0000 0.3376E-06 0.3376E-06 H2S,gas 0.1181E-06 0.9998 0.3678E-08 0.3679E-08 S2,gas 0.1483E-27 1.0000 0.4621E-29 0.4621E-29 CO,gas 0.4484E-15 1.0000 0.1397E-16 0.1397E-16 SO3,gas 0.3193E-46 1.0000 0.9946E-48 0.9946E-48 O2,gas 0.4099E-02 1.0000 0.1277E-03 0.1277E-03 SO2,gas 0.1503E-23 1.0000 0.4683E-25 0.4683E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.69 -7.88 -2.625 0.10745E+05 -6.876 3 CH4,gas 3.97 -6.90 -10.87 -2.717 0.14829E+05 -9.869 4 H2,gas 9.42 1.95 -7.47 -4.269 0.10193E+05 -6.472 5 H2S,gas -6.90 -16.34 -9.43 -4.717 0.12871E+05 -8.434 6 S2,gas -6.24 -36.57 -30.34 -4.667 0.41386E+05 -29.335 7 CO,gas 5.11 -12.74 -17.85 -5.494 0.24359E+05 -16.855 8 SO3,gas 24.88 -24.13 -49.00 -12.251 0.66853E+05 -48.002 9 O2,gas 66.26 -3.89 -70.15 -46.768 0.95707E+05 -69.152 10 SO2,gas 4.15 -22.18 -26.33 -7.021 0.35921E+05 -25.329 11 HCl,gas 7.30 -13.57 -20.87 -10.434 0.28470E+05 -20.868 19 ankerite -0.28 -4.78 -4.50 -0.750 0.61393E+04 22 aragonite 2.03 -0.06 -2.09 -0.697 0.28535E+04 23 brucite 16.44 14.69 -1.75 -0.349 0.23828E+04 24 calcite 1.87 -0.06 -1.93 -0.644 0.26362E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12971E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14506E+04 29 coesite -3.00 -6.37 -3.36 -1.121 0.45887E+04 31 cristobalite -3.11 -6.37 -3.25 -1.085 0.44399E+04 37 dolomite,ordered 3.05 -0.06 -3.11 -0.518 0.42406E+04 55 magnesite 2.40 0.00 -2.40 -0.800 0.32727E+04 56 magnetite 28.64 27.97 -0.67 -0.054 0.90782E+03 59 magnesioferrite 36.36 32.69 -3.67 -0.300 0.50080E+04 70 pyrrhotite -3.74 -6.36 -2.62 -0.874 0.35760E+04 71 pyrrhotiteFe0.875 -6.07 -7.85 -1.79 -0.657 0.24384E+04 72 quartz -3.75 -6.37 -2.62 -0.872 0.35695E+04 77 siderite -1.76 -4.71 -2.96 -0.986 0.40348E+04 81 talc 23.39 18.61 -4.78 -0.281 0.65262E+04 85 tridymite -3.25 -6.37 -3.11 -1.037 0.42435E+04 88 troilite-low -4.00 -6.36 -2.36 -0.787 0.32199E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.37 -2.85 -0.950 0.38888E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67111E+04 104 artinite 19.66 14.69 -4.97 -0.452 0.67781E+04 105 dolomite,disordered 4.07 -0.06 -4.13 -0.688 0.56319E+04 106 ferrous-oxide 13.53 9.97 -3.56 -0.890 0.48575E+04 109 nesquehonite 5.00 0.00 -5.00 -0.833 0.68168E+04 110 silica-amorphous -2.46 -6.37 -3.90 -1.301 0.53253E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.0490000 g New total amount of reactant added: 0.0590000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4592E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0590000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2867243E-03 Osmotic coef. = 0.9908 True ionic strength = .3214265E-03 Chg. balance for total moles = 0.4592E-16 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17614E-09 -9.7541 0.16954E-09 -9.7707 0.96251E+00 -0.0166 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13802E-03 -3.8600 0.13283E-03 -3.8767 0.96235E+00 -0.0167 4 SO4-- 0.18377E-04 -4.7357 0.16635E-04 -4.7790 0.90520E+00 -0.0433 5 HCO3- 0.99422E-05 -5.0025 0.95681E-05 -5.0192 0.96237E+00 -0.0167 6 HS- 0.28946E-06 -6.5384 0.27857E-06 -6.5551 0.96235E+00 -0.0167 7 H4SiO4 0.20162E-06 -6.6955 0.20162E-06 -6.6955 0.10000E+01 0.0000 8 Ca++ 0.20618E-04 -4.6858 0.18661E-04 -4.7291 0.90509E+00 -0.0433 9 Mg++ 0.25875E-04 -4.5871 0.23417E-04 -4.6305 0.90503E+00 -0.0433 10 Fe++ 0.31740E-09 -9.4984 0.28726E-09 -9.5417 0.90504E+00 -0.0433 11 Na+ 0.16029E-03 -3.7951 0.15426E-03 -3.8118 0.96235E+00 -0.0167 12 HSiO3- 0.17839E-06 -6.7486 0.17168E-06 -6.7653 0.96235E+00 -0.0167 13 Ca(HSiO3)+ 0.33992E-10 -10.4686 0.32713E-10 -10.4853 0.96237E+00 -0.0167 14 Mg(HSiO3)+ 0.75854E-10 -10.1200 0.73000E-10 -10.1367 0.96237E+00 -0.0167 15 NaHSiO3,aq 0.17898E-08 -8.7472 0.17898E-08 -8.7472 0.10000E+01 0.0000 16 CH4,aq 0.20602E-12 -12.6861 0.20601E-12 -12.6861 0.99993E+00 0.0000 21 CO,aq 0.12113E-19 -19.9168 0.12113E-19 -19.9168 0.10000E+01 0.0000 22 CO2,aq 0.35534E-08 -8.4494 0.35532E-08 -8.4494 0.99993E+00 0.0000 23 CO3-2 0.29548E-05 -5.5295 0.26745E-05 -5.5727 0.90517E+00 -0.0433 24 CaCO3,aq 0.10568E-06 -6.9760 0.10568E-06 -6.9760 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20618E-08 -8.6858 0.19842E-08 -8.7024 0.96237E+00 -0.0167 26 CaCl+ 0.13113E-08 -8.8823 0.12620E-08 -8.8990 0.96237E+00 -0.0167 27 CaCl2,aq 0.74334E-13 -13.1288 0.74334E-13 -13.1288 0.10000E+01 0.0000 28 CaOH+ 0.16755E-07 -7.7759 0.16125E-07 -7.7925 0.96237E+00 -0.0167 29 CaSO4,aq 0.39953E-07 -7.3984 0.39953E-07 -7.3984 0.10000E+01 0.0000 30 HCl,aq 0.44167E-14 -14.3549 0.44167E-14 -14.3549 0.10000E+01 0.0000 35 FeCl+ 0.27355E-13 -13.5630 0.26326E-13 -13.5796 0.96237E+00 -0.0167 38 FeO,aq 0.39456E-10 -10.4039 0.39456E-10 -10.4039 0.10000E+01 0.0000 39 FeOH+ 0.85667E-09 -9.0672 0.82444E-09 -9.0838 0.96237E+00 -0.0167 40 HFeO2- 0.38426E-09 -9.4154 0.36979E-09 -9.4320 0.96235E+00 -0.0167 41 FeO+ 0.63251E-15 -15.1989 0.60871E-15 -15.2156 0.96237E+00 -0.0167 43 FeO2- 0.23337E-11 -11.6320 0.22458E-11 -11.6486 0.96235E+00 -0.0167 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.29547E-09 -9.5295 0.29545E-09 -9.5295 0.99993E+00 0.0000 46 MgCO3,aq 0.59482E-07 -7.2256 0.59482E-07 -7.2256 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.25225E-08 -8.5982 0.24276E-08 -8.6148 0.96237E+00 -0.0167 48 MgCl+ 0.23633E-08 -8.6265 0.22744E-08 -8.6431 0.96237E+00 -0.0167 49 MgOH+ 0.29768E-06 -6.5263 0.28648E-06 -6.5429 0.96237E+00 -0.0167 50 NaCl,aq 0.34147E-08 -8.4667 0.34147E-08 -8.4667 0.10000E+01 0.0000 51 NaOH,aq 0.57061E-08 -8.2437 0.57061E-08 -8.2437 0.10000E+01 0.0000 53 OH- 0.62505E-04 -4.2041 0.60151E-04 -4.2208 0.96234E+00 -0.0167 56 H2S,aq 0.45698E-09 -9.3401 0.45695E-09 -9.3401 0.99993E+00 0.0000 57 S2-2 0.41924E-16 -16.3775 0.37949E-16 -16.4208 0.90517E+00 -0.0433 63 SO3-2 0.16611E-14 -14.7796 0.15039E-14 -14.8228 0.90538E+00 -0.0432 64 HSO3- 0.42003E-17 -17.3767 0.40421E-17 -17.3934 0.96235E+00 -0.0167 65 HSO4- 0.27710E-12 -12.5574 0.26668E-12 -12.5740 0.96239E+00 -0.0166 67 S2O3-2 0.51774E-16 -16.2859 0.46864E-16 -16.3292 0.90517E+00 -0.0433 Charge balance for all species = 0.4469E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1761409E-09 -.6612345E-04 -.6664771E-01 0.0000 2 H2O 0.1000000E+01 0.5550831E+02 0.9999874E+06 0.0000 3 Cl- 0.1380234E-03 0.1380304E-03 0.4893537E+01 5.8940 4 SO4-- 0.1837675E-04 0.1841663E-04 0.1769110E+01 14.7625 5 HCO3- 0.9942199E-05 0.1307026E-04 0.7975016E+00 4.7516 6 HS- 0.2894636E-06 0.2899942E-06 0.9590577E-02 3.2157 7 H4SiO4 0.2016236E-06 0.3819166E-06 0.3670764E-01 -6.6955 8 Ca++ 0.2061809E-04 0.2078389E-04 0.8329670E+00 14.8124 9 Mg++ 0.2587466E-04 0.2623678E-04 0.6378614E+00 14.9110 10 Fe++ 0.3174013E-09 0.1601671E-08 0.8944750E-04 9.9997 11 Na+ 0.1602920E-03 0.1603029E-03 0.3685288E+01 5.9590 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1468677E-02 -.6612213E-04 -.1402555E-02 0.0000000E+00 2 H2O 0.5550747E+02 0.5550720E+02 0.2710850E-03 0.0000000E+00 3 Cl- 0.1380277E-03 0.1380277E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2674234E-04 0.1841626E-04 0.8326076E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7781341E-06 0.2899884E-06 -.1068122E-05 0.0000000E+00 7 H4SiO4 0.4311085E-03 0.3819089E-06 0.4307266E-03 0.0000000E+00 8 Ca++ 0.2078347E-04 0.2078347E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.6716518E-03 0.2623626E-04 0.6454155E-03 0.0000000E+00 10 Fe++ 0.6365563E-04 0.1601639E-08 0.6365403E-04 0.0000000E+00 11 Na+ 0.1602997E-03 0.1602997E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999992E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0590000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.2248E-06 -6.648 0.8356E-04 -4.078 0.1288 0.2693E-04 hematite 0.2968E-04 -4.528 0.4739E-02 -2.324 7.305 0.8982E-03 lizardite 0.2151E-03 -3.667 0.5962E-01 -1.225 91.89 0.2290E-01 pyrite 0.3629E-05 -5.440 0.4354E-03 -3.361 0.6711 0.8687E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1044E-02 0.1044E-02 1.0000 -2.981 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9990E+00 0.9990E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.064875 g Volume = 0.023915 cm3 Porosity: 97.6636% V(tot) - V(min): 0.99968E+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: 0.0590000 g log = -1.2291 Original solution: 999.9993000 g Original solution / Rock added: 16949.14 (Water/Rock Ratio), log = 4.2291 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9968E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.3386E-05 1.0005 0.1055E-06 0.1054E-06 CH4,gas 0.5535E-08 1.0008 0.1724E-09 0.1723E-09 H2,gas 0.1222E-04 1.0000 0.3804E-06 0.3804E-06 H2S,gas 0.1218E-06 0.9998 0.3789E-08 0.3790E-08 S2,gas 0.1242E-27 1.0000 0.3864E-29 0.3864E-29 CO,gas 0.4007E-15 1.0000 0.1247E-16 0.1247E-16 SO3,gas 0.2044E-46 1.0000 0.6362E-48 0.6362E-48 O2,gas 0.3233E-02 1.0000 0.1006E-03 0.1006E-03 SO2,gas 0.1084E-23 1.0000 0.3375E-25 0.3375E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.79 -7.98 -2.659 0.10883E+05 -6.977 3 CH4,gas 3.97 -6.80 -10.76 -2.691 0.14684E+05 -9.763 4 H2,gas 9.42 2.00 -7.42 -4.240 0.10123E+05 -6.420 5 H2S,gas -6.90 -16.33 -9.42 -4.711 0.12854E+05 -8.421 6 S2,gas -6.24 -36.65 -30.41 -4.679 0.41492E+05 -29.413 7 CO,gas 5.11 -12.79 -17.90 -5.509 0.24426E+05 -16.904 8 SO3,gas 24.88 -24.32 -49.20 -12.299 0.67118E+05 -48.196 9 O2,gas 66.26 -4.00 -70.26 -46.837 0.95848E+05 -69.255 10 SO2,gas 4.15 -22.32 -26.47 -7.059 0.36115E+05 -25.472 11 HCl,gas 7.30 -13.65 -20.95 -10.475 0.28582E+05 -20.950 19 ankerite -0.28 -4.77 -4.49 -0.748 0.61254E+04 22 aragonite 2.03 0.02 -2.01 -0.669 0.27370E+04 23 brucite 16.44 14.91 -1.53 -0.305 0.20821E+04 24 calcite 1.87 0.02 -1.85 -0.616 0.25197E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12959E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14482E+04 29 coesite -3.00 -6.70 -3.69 -1.231 0.50392E+04 31 cristobalite -3.11 -6.70 -3.58 -1.195 0.48904E+04 37 dolomite,ordered 3.05 0.14 -2.90 -0.484 0.39613E+04 55 magnesite 2.40 0.12 -2.28 -0.760 0.31098E+04 56 magnetite 28.64 28.00 -0.64 -0.052 0.87252E+03 59 magnesioferrite 36.36 32.91 -3.45 -0.282 0.47072E+04 70 pyrrhotite -3.74 -6.33 -2.58 -0.861 0.35231E+04 71 pyrrhotiteFe0.875 -6.07 -7.82 -1.76 -0.647 0.23986E+04 72 quartz -3.75 -6.70 -2.95 -0.982 0.40201E+04 77 siderite -1.76 -4.79 -3.03 -1.011 0.41374E+04 85 tridymite -3.25 -6.70 -3.44 -1.147 0.46940E+04 88 troilite-low -4.00 -6.33 -2.32 -0.774 0.31670E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.70 -3.18 -1.060 0.43393E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67216E+04 104 artinite 19.66 15.03 -4.63 -0.421 0.63145E+04 105 dolomite,disordered 4.07 0.14 -3.92 -0.654 0.53526E+04 106 ferrous-oxide 13.53 10.00 -3.53 -0.884 0.48222E+04 109 nesquehonite 5.00 0.12 -4.88 -0.813 0.66539E+04 110 silica-amorphous -2.46 -6.70 -4.23 -1.411 0.57758E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.0590000 g New total amount of reactant added: 0.0690000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4605E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0690000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2938661E-03 Osmotic coef. = 0.9905 True ionic strength = .3346658E-03 Chg. balance for total moles = 0.4605E-16 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.14873E-09 -9.8276 0.14310E-09 -9.8444 0.96212E+00 -0.0168 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13803E-03 -3.8600 0.13278E-03 -3.8769 0.96196E+00 -0.0168 4 SO4-- 0.17129E-04 -4.7663 0.15480E-04 -4.8102 0.90373E+00 -0.0440 5 HCO3- 0.95084E-05 -5.0219 0.91469E-05 -5.0387 0.96198E+00 -0.0168 6 HS- 0.35262E-06 -6.4527 0.33921E-06 -6.4695 0.96196E+00 -0.0168 7 H4SiO4 0.10001E-06 -7.0000 0.10001E-06 -7.0000 0.10000E+01 0.0000 8 Ca++ 0.21665E-04 -4.6642 0.19577E-04 -4.7083 0.90362E+00 -0.0440 9 Mg++ 0.29476E-04 -4.5305 0.26633E-04 -4.5746 0.90356E+00 -0.0440 10 Fe++ 0.23925E-09 -9.6211 0.21618E-09 -9.6652 0.90357E+00 -0.0440 11 Na+ 0.16033E-03 -3.7950 0.15423E-03 -3.8118 0.96195E+00 -0.0168 12 HSiO3- 0.10488E-06 -6.9793 0.10089E-06 -6.9962 0.96196E+00 -0.0168 13 Ca(HSiO3)+ 0.20964E-10 -10.6785 0.20167E-10 -10.6954 0.96198E+00 -0.0168 14 Mg(HSiO3)+ 0.50718E-10 -10.2948 0.48789E-10 -10.3117 0.96198E+00 -0.0168 15 NaHSiO3,aq 0.10516E-08 -8.9781 0.10516E-08 -8.9781 0.10000E+01 0.0000 16 CH4,aq 0.25772E-12 -12.5889 0.25770E-12 -12.5889 0.99993E+00 0.0000 21 CO,aq 0.10906E-19 -19.9623 0.10906E-19 -19.9623 0.10000E+01 0.0000 22 CO2,aq 0.28672E-08 -8.5425 0.28670E-08 -8.5426 0.99993E+00 0.0000 23 CO3-2 0.33520E-05 -5.4747 0.30292E-05 -5.5187 0.90370E+00 -0.0440 24 CaCO3,aq 0.12557E-06 -6.9011 0.12557E-06 -6.9011 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20685E-08 -8.6843 0.19899E-08 -8.7012 0.96198E+00 -0.0168 26 CaCl+ 0.13757E-08 -8.8615 0.13234E-08 -8.8783 0.96198E+00 -0.0168 27 CaCl2,aq 0.77927E-13 -13.1083 0.77927E-13 -13.1083 0.10000E+01 0.0000 28 CaOH+ 0.20834E-07 -7.6812 0.20041E-07 -7.6981 0.96198E+00 -0.0168 29 CaSO4,aq 0.39004E-07 -7.4089 0.39004E-07 -7.4089 0.10000E+01 0.0000 30 HCl,aq 0.37266E-14 -14.4287 0.37266E-14 -14.4287 0.10000E+01 0.0000 35 FeCl+ 0.20587E-13 -13.6864 0.19805E-13 -13.7032 0.96198E+00 -0.0168 38 FeO,aq 0.41679E-10 -10.3801 0.41679E-10 -10.3801 0.10000E+01 0.0000 39 FeOH+ 0.76412E-09 -9.1168 0.73507E-09 -9.1337 0.96198E+00 -0.0168 40 HFeO2- 0.48110E-09 -9.3178 0.46280E-09 -9.3346 0.96196E+00 -0.0168 41 FeO+ 0.53408E-15 -15.2724 0.51378E-15 -15.2892 0.96198E+00 -0.0168 43 FeO2- 0.27660E-11 -11.5582 0.26608E-11 -11.5750 0.96196E+00 -0.0168 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.32970E-09 -9.4819 0.32967E-09 -9.4819 0.99993E+00 0.0000 46 MgCO3,aq 0.76621E-07 -7.1157 0.76621E-07 -7.1157 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.27437E-08 -8.5617 0.26394E-08 -8.5785 0.96198E+00 -0.0168 48 MgCl+ 0.26880E-08 -8.5706 0.25858E-08 -8.5874 0.96198E+00 -0.0168 49 MgOH+ 0.40127E-06 -6.3966 0.38602E-06 -6.4134 0.96198E+00 -0.0168 50 NaCl,aq 0.34129E-08 -8.4669 0.34129E-08 -8.4669 0.10000E+01 0.0000 51 NaOH,aq 0.67593E-08 -8.1701 0.67593E-08 -8.1701 0.10000E+01 0.0000 53 OH- 0.74084E-04 -4.1303 0.71265E-04 -4.1471 0.96195E+00 -0.0168 56 H2S,aq 0.46967E-09 -9.3282 0.46964E-09 -9.3282 0.99993E+00 0.0000 57 S2-2 0.55800E-16 -16.2534 0.50426E-16 -16.2973 0.90370E+00 -0.0440 63 SO3-2 0.17276E-14 -14.7626 0.15616E-14 -14.8064 0.90392E+00 -0.0439 64 HSO3- 0.36828E-17 -17.4338 0.35427E-17 -17.4507 0.96196E+00 -0.0168 65 HSO4- 0.21774E-12 -12.6621 0.20946E-12 -12.6789 0.96200E+00 -0.0168 67 S2O3-2 0.49599E-16 -16.3045 0.44822E-16 -16.3485 0.90370E+00 -0.0440 Charge balance for all species = 0.4560E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1487312E-09 -.7817217E-04 -.7879194E-01 0.0000 2 H2O 0.1000000E+01 0.5550832E+02 0.9999874E+06 0.0000 3 Cl- 0.1380322E-03 0.1380397E-03 0.4893865E+01 5.9675 4 SO4-- 0.1712870E-04 0.1716762E-04 0.1649130E+01 14.8785 5 HCO3- 0.9508390E-05 0.1307028E-04 0.7975025E+00 4.8056 6 HS- 0.3526182E-06 0.3531700E-06 0.1167990E-01 3.3748 7 H4SiO4 0.1000071E-06 0.2060068E-06 0.1980019E-01 -7.0000 8 Ca++ 0.2166496E-04 0.2185384E-04 0.8758479E+00 14.9805 9 Mg++ 0.2947562E-04 0.2995899E-04 0.7283546E+00 15.1142 10 Fe++ 0.2392499E-09 0.1530455E-08 0.8547034E-04 10.0236 11 Na+ 0.1603306E-03 0.1603418E-03 0.3686184E+01 6.0325 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1719816E-02 -.7817050E-04 -.1641645E-02 0.0000000E+00 2 H2O 0.5550745E+02 0.5550714E+02 0.3174824E-03 0.0000000E+00 3 Cl- 0.1380368E-03 0.1380368E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2695214E-04 0.1716725E-04 0.9784890E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9100212E-06 0.3531624E-06 -.1263184E-05 0.0000000E+00 7 H4SiO4 0.5041778E-03 0.2060024E-06 0.5039718E-03 0.0000000E+00 8 Ca++ 0.2185337E-04 0.2185337E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.7854911E-03 0.2995835E-04 0.7555327E-03 0.0000000E+00 10 Fe++ 0.7444472E-04 0.1530423E-08 0.7444319E-04 0.0000000E+00 11 Na+ 0.1603384E-03 0.1603384E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999990E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0690000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.1416E-06 -6.849 0.5265E-04 -4.279 0.6935E-01 0.1697E-04 hematite 0.3488E-04 -4.457 0.5570E-02 -2.254 7.337 0.1056E-02 lizardite 0.2518E-03 -3.599 0.6979E-01 -1.156 91.92 0.2681E-01 pyrite 0.4261E-05 -5.371 0.5112E-03 -3.291 0.6733 0.1020E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.5621E-03 0.5621E-03 1.0000 -3.250 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9994E+00 0.9994E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.075922 g Volume = 0.027985 cm3 Porosity: 97.2766% V(tot) - V(min): 0.99961E+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: 0.0690000 g log = -1.1612 Original solution: 999.9993000 g Original solution / Rock added: 14492.74 (Water/Rock Ratio), log = 4.1612 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9974E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.2734E-05 1.0005 0.8509E-07 0.8504E-07 CH4,gas 0.6928E-08 1.0008 0.2156E-09 0.2155E-09 H2,gas 0.1365E-04 1.0000 0.4244E-06 0.4244E-06 H2S,gas 0.1252E-06 0.9998 0.3894E-08 0.3895E-08 S2,gas 0.1054E-27 1.0000 0.3278E-29 0.3278E-29 CO,gas 0.3610E-15 1.0000 0.1123E-16 0.1123E-16 SO3,gas 0.1356E-46 1.0000 0.4218E-48 0.4218E-48 O2,gas 0.2598E-02 1.0000 0.8081E-04 0.8081E-04 SO2,gas 0.8026E-24 1.0000 0.2496E-25 0.2496E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.88 -8.07 -2.690 0.11010E+05 -7.070 3 CH4,gas 3.97 -6.70 -10.67 -2.667 0.14552E+05 -9.666 4 H2,gas 9.42 2.05 -7.37 -4.213 0.10058E+05 -6.372 5 H2S,gas -6.90 -16.31 -9.41 -4.705 0.12837E+05 -8.410 6 S2,gas -6.24 -36.72 -30.48 -4.690 0.41589E+05 -29.484 7 CO,gas 5.11 -12.84 -17.95 -5.523 0.24488E+05 -16.950 8 SO3,gas 24.88 -24.50 -49.37 -12.344 0.67361E+05 -48.375 9 O2,gas 66.26 -4.09 -70.35 -46.900 0.95978E+05 -69.350 10 SO2,gas 4.15 -22.45 -26.60 -7.094 0.36294E+05 -25.603 11 HCl,gas 7.30 -13.72 -21.02 -10.512 0.28683E+05 -21.024 19 ankerite -0.28 -4.76 -4.48 -0.747 0.61179E+04 22 aragonite 2.03 0.10 -1.93 -0.644 0.26349E+04 23 brucite 16.44 15.11 -1.32 -0.265 0.18049E+04 24 calcite 1.87 0.10 -1.77 -0.591 0.24176E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12953E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14471E+04 29 coesite -3.00 -7.00 -4.00 -1.333 0.54547E+04 31 cristobalite -3.11 -7.00 -3.89 -1.296 0.53059E+04 37 dolomite,ordered 3.05 0.33 -2.72 -0.453 0.37091E+04 55 magnesite 2.40 0.23 -2.17 -0.723 0.29597E+04 56 magnetite 28.64 28.02 -0.62 -0.050 0.84004E+03 59 magnesioferrite 36.36 33.11 -3.25 -0.265 0.44301E+04 70 pyrrhotite -3.74 -6.29 -2.55 -0.849 0.34744E+04 71 pyrrhotiteFe0.875 -6.07 -7.80 -1.73 -0.637 0.23620E+04 72 quartz -3.75 -7.00 -3.25 -1.084 0.44355E+04 77 siderite -1.76 -4.86 -3.10 -1.034 0.42320E+04 85 tridymite -3.25 -7.00 -3.75 -1.248 0.51094E+04 88 troilite-low -4.00 -6.29 -2.29 -0.762 0.31183E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -7.00 -3.49 -1.162 0.47547E+04 100 gypsum -4.58 -9.52 -4.94 -1.234 0.67359E+04 104 artinite 19.66 15.35 -4.32 -0.392 0.58873E+04 105 dolomite,disordered 4.07 0.33 -3.74 -0.623 0.51004E+04 106 ferrous-oxide 13.53 10.02 -3.51 -0.878 0.47897E+04 109 nesquehonite 5.00 0.23 -4.77 -0.795 0.65039E+04 110 silica-amorphous -2.46 -7.00 -4.54 -1.513 0.61913E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.0690000 g New total amount of reactant added: 0.0790000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4575E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0790000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3015141E-03 Osmotic coef. = 0.9901 True ionic strength = .3485613E-03 Chg. balance for total moles = 0.4575E-16 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.12813E-09 -9.8924 0.12322E-09 -9.9093 0.96172E+00 -0.0170 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13804E-03 -3.8600 0.13273E-03 -3.8770 0.96156E+00 -0.0170 4 SO4-- 0.15895E-04 -4.7987 0.14341E-04 -4.8434 0.90223E+00 -0.0447 5 HCO3- 0.90936E-05 -5.0413 0.87442E-05 -5.0583 0.96158E+00 -0.0170 6 HS- 0.42005E-06 -6.3767 0.40391E-06 -6.3937 0.96156E+00 -0.0170 7 H4SiO4 0.53344E-07 -7.2729 0.53344E-07 -7.2729 0.10000E+01 0.0000 8 Ca++ 0.22711E-04 -4.6438 0.20488E-04 -4.6885 0.90211E+00 -0.0447 9 Mg++ 0.33291E-04 -4.4777 0.30030E-04 -4.5224 0.90205E+00 -0.0448 10 Fe++ 0.18682E-09 -9.7286 0.16853E-09 -9.7733 0.90206E+00 -0.0448 11 Na+ 0.16037E-03 -3.7949 0.15420E-03 -3.8119 0.96155E+00 -0.0170 12 HSiO3- 0.64992E-07 -7.1871 0.62493E-07 -7.2042 0.96156E+00 -0.0170 13 Ca(HSiO3)+ 0.13596E-10 -10.8666 0.13074E-10 -10.8836 0.96158E+00 -0.0170 14 Mg(HSiO3)+ 0.35439E-10 -10.4505 0.34078E-10 -10.4675 0.96158E+00 -0.0170 15 NaHSiO3,aq 0.65130E-09 -9.1862 0.65130E-09 -9.1862 0.10000E+01 0.0000 16 CH4,aq 0.31666E-12 -12.4994 0.31664E-12 -12.4994 0.99993E+00 0.0000 22 CO2,aq 0.23603E-08 -8.6270 0.23601E-08 -8.6271 0.99993E+00 0.0000 23 CO3-2 0.37275E-05 -5.4286 0.33630E-05 -5.4733 0.90220E+00 -0.0447 24 CaCO3,aq 0.14589E-06 -6.8360 0.14589E-06 -6.8360 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20704E-08 -8.6839 0.19908E-08 -8.7010 0.96158E+00 -0.0170 26 CaCl+ 0.14398E-08 -8.8417 0.13845E-08 -8.8587 0.96158E+00 -0.0170 27 CaCl2,aq 0.81497E-13 -13.0889 0.81497E-13 -13.0889 0.10000E+01 0.0000 28 CaOH+ 0.25331E-07 -7.5964 0.24357E-07 -7.6134 0.96158E+00 -0.0170 29 CaSO4,aq 0.37816E-07 -7.4223 0.37816E-07 -7.4223 0.10000E+01 0.0000 30 HCl,aq 0.32079E-14 -14.4938 0.32079E-14 -14.4938 0.10000E+01 0.0000 35 FeCl+ 0.16050E-13 -13.7945 0.15434E-13 -13.8115 0.96158E+00 -0.0170 38 FeO,aq 0.43819E-10 -10.3583 0.43819E-10 -10.3583 0.10000E+01 0.0000 39 FeOH+ 0.69206E-09 -9.1599 0.66547E-09 -9.1769 0.96158E+00 -0.0170 40 HFeO2- 0.58763E-09 -9.2309 0.56504E-09 -9.2479 0.96156E+00 -0.0170 41 FeO+ 0.46009E-15 -15.3372 0.44242E-15 -15.3542 0.96158E+00 -0.0170 43 FeO2- 0.32135E-11 -11.4930 0.30899E-11 -11.5101 0.96156E+00 -0.0170 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.36442E-09 -9.4384 0.36439E-09 -9.4384 0.99993E+00 0.0000 46 MgCO3,aq 0.95914E-07 -7.0181 0.95914E-07 -7.0181 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.29588E-08 -8.5289 0.28451E-08 -8.5459 0.96158E+00 -0.0170 48 MgCl+ 0.30311E-08 -8.5184 0.29146E-08 -8.5354 0.96158E+00 -0.0170 49 MgOH+ 0.52566E-06 -6.2793 0.50547E-06 -6.2963 0.96158E+00 -0.0170 50 NaCl,aq 0.34111E-08 -8.4671 0.34111E-08 -8.4671 0.10000E+01 0.0000 51 NaOH,aq 0.78482E-08 -8.1052 0.78482E-08 -8.1052 0.10000E+01 0.0000 53 OH- 0.86070E-04 -4.0651 0.82760E-04 -4.0822 0.96154E+00 -0.0170 56 H2S,aq 0.48158E-09 -9.3173 0.48155E-09 -9.3174 0.99993E+00 0.0000 57 S2-2 0.71698E-16 -16.1445 0.64685E-16 -16.1892 0.90220E+00 -0.0447 63 SO3-2 0.17720E-14 -14.7515 0.15991E-14 -14.7961 0.90243E+00 -0.0446 64 HSO3- 0.32488E-17 -17.4883 0.31239E-17 -17.5053 0.96156E+00 -0.0170 65 HSO4- 0.17377E-12 -12.7600 0.16710E-12 -12.7770 0.96160E+00 -0.0170 67 S2O3-2 0.47193E-16 -16.3261 0.42578E-16 -16.3708 0.90220E+00 -0.0447 Charge balance for all species = 0.2234E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1281256E-09 -.9066387E-04 -.9138265E-01 0.0000 2 H2O 0.1000000E+01 0.5550834E+02 0.9999874E+06 0.0000 3 Cl- 0.1380411E-03 0.1380490E-03 0.4894192E+01 6.0323 4 SO4-- 0.1589509E-04 0.1593282E-04 0.1530514E+01 14.9752 5 HCO3- 0.9093573E-05 0.1307030E-04 0.7975035E+00 4.8510 6 HS- 0.4200528E-06 0.4206252E-06 0.1391075E-01 3.5156 7 H4SiO4 0.5334384E-07 0.1190360E-06 0.1144106E-01 -7.2729 8 Ca++ 0.2271123E-04 0.2292379E-04 0.9187289E+00 15.1301 9 Mg++ 0.3329137E-04 0.3391897E-04 0.8246282E+00 15.2962 10 Fe++ 0.1868229E-09 0.1515080E-08 0.8461167E-04 10.0453 11 Na+ 0.1603689E-03 0.1603808E-03 0.3687079E+01 6.0974 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1970954E-02 -.9066180E-04 -.1880292E-02 0.0000000E+00 2 H2O 0.5550743E+02 0.5550707E+02 0.3637495E-03 0.0000000E+00 3 Cl- 0.1380458E-03 0.1380458E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2716195E-04 0.1593245E-04 0.1122950E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1041908E-05 0.4206156E-06 -.1462524E-05 0.0000000E+00 7 H4SiO4 0.5772470E-03 0.1190333E-06 0.5771280E-03 0.0000000E+00 8 Ca++ 0.2292327E-04 0.2292327E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.8993304E-03 0.3391820E-04 0.8654122E-03 0.0000000E+00 10 Fe++ 0.8523381E-04 0.1515045E-08 0.8523229E-04 0.0000000E+00 11 Na+ 0.1603772E-03 0.1603772E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8132E-19 Mass of aqueous solution: 0.999989E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0790000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.9327E-07 -7.030 0.3467E-04 -4.460 0.3987E-01 0.1117E-04 hematite 0.4003E-04 -4.398 0.6394E-02 -2.194 7.353 0.1212E-02 lizardite 0.2885E-03 -3.540 0.7994E-01 -1.097 91.93 0.3071E-01 pyrite 0.4883E-05 -5.311 0.5859E-03 -3.232 0.6738 0.1169E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.3232E-03 0.3232E-03 1.0000 -3.491 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9997E+00 0.9997E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.086952 g Volume = 0.032050 cm3 Porosity: 96.8932% V(tot) - V(min): 0.99955E+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: 0.0790000 g log = -1.1024 Original solution: 999.9993000 g Original solution / Rock added: 12658.22 (Water/Rock Ratio), log = 4.1024 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9979E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.2252E-05 1.0005 0.7004E-07 0.7001E-07 CH4,gas 0.8516E-08 1.0008 0.2650E-09 0.2648E-09 H2,gas 0.1509E-04 1.0000 0.4691E-06 0.4691E-06 H2S,gas 0.1285E-06 0.9998 0.3993E-08 0.3994E-08 S2,gas 0.9074E-28 1.0000 0.2821E-29 0.2821E-29 CO,gas 0.3286E-15 1.0000 0.1022E-16 0.1022E-16 SO3,gas 0.9319E-47 1.0000 0.2897E-48 0.2897E-48 O2,gas 0.2128E-02 1.0000 0.6614E-04 0.6614E-04 SO2,gas 0.6097E-24 1.0000 0.1896E-25 0.1896E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.97 -8.15 -2.718 0.11125E+05 -7.155 3 CH4,gas 3.97 -6.61 -10.58 -2.644 0.14430E+05 -9.577 4 H2,gas 9.42 2.09 -7.33 -4.188 0.99984E+04 -6.329 5 H2S,gas -6.90 -16.30 -9.40 -4.699 0.12823E+05 -8.399 6 S2,gas -6.24 -36.79 -30.55 -4.700 0.41678E+05 -29.550 7 CO,gas 5.11 -12.88 -17.99 -5.536 0.24544E+05 -16.991 8 SO3,gas 24.88 -24.66 -49.54 -12.385 0.67584E+05 -48.538 9 O2,gas 66.26 -4.18 -70.44 -46.958 0.96097E+05 -69.437 10 SO2,gas 4.15 -22.57 -26.72 -7.126 0.36457E+05 -25.722 11 HCl,gas 7.30 -13.79 -21.09 -10.545 0.28771E+05 -21.089 19 ankerite -0.28 -4.76 -4.48 -0.747 0.61146E+04 22 aragonite 2.03 0.16 -1.87 -0.622 0.25460E+04 23 brucite 16.44 15.30 -1.14 -0.228 0.15566E+04 24 calcite 1.87 0.16 -1.71 -0.569 0.23287E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12950E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14465E+04 29 coesite -3.00 -7.27 -4.27 -1.424 0.58270E+04 31 cristobalite -3.11 -7.27 -4.16 -1.387 0.56782E+04 37 dolomite,ordered 3.05 0.49 -2.56 -0.426 0.34872E+04 55 magnesite 2.40 0.33 -2.07 -0.691 0.28267E+04 56 magnetite 28.64 28.05 -0.59 -0.048 0.81038E+03 59 magnesioferrite 36.36 33.30 -3.07 -0.250 0.41817E+04 70 pyrrhotite -3.74 -6.26 -2.51 -0.838 0.34299E+04 71 pyrrhotiteFe0.875 -6.07 -7.77 -1.71 -0.628 0.23286E+04 72 quartz -3.75 -7.27 -3.52 -1.175 0.48079E+04 77 siderite -1.76 -4.92 -3.16 -1.055 0.43177E+04 85 tridymite -3.25 -7.27 -4.02 -1.339 0.54818E+04 88 troilite-low -4.00 -6.26 -2.25 -0.751 0.30738E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -7.27 -3.76 -1.253 0.51271E+04 100 gypsum -4.58 -9.53 -4.95 -1.238 0.67542E+04 104 artinite 19.66 15.62 -4.04 -0.367 0.55059E+04 105 dolomite,disordered 4.07 0.49 -3.58 -0.596 0.48784E+04 106 ferrous-oxide 13.53 10.05 -3.49 -0.872 0.47600E+04 109 nesquehonite 5.00 0.33 -4.67 -0.778 0.63708E+04 110 silica-amorphous -2.46 -7.27 -4.81 -1.604 0.65637E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.0790000 g New total amount of reactant added: 0.0890000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4632E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0890000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3094199E-03 Osmotic coef. = 0.9897 True ionic strength = .3627542E-03 Chg. balance for total moles = 0.4632E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.11232E-09 -9.9495 0.10797E-09 -9.9667 0.96133E+00 -0.0171 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13805E-03 -3.8600 0.13269E-03 -3.8772 0.96115E+00 -0.0172 4 SO4-- 0.14670E-04 -4.8336 0.13213E-04 -4.8790 0.90073E+00 -0.0454 5 HCO3- 0.87035E-05 -5.0603 0.83655E-05 -5.0775 0.96117E+00 -0.0172 6 HS- 0.49076E-06 -6.3091 0.47170E-06 -6.3263 0.96116E+00 -0.0172 7 H4SiO4 0.30459E-07 -7.5163 0.30459E-07 -7.5163 0.10000E+01 0.0000 8 Ca++ 0.23757E-04 -4.6242 0.21396E-04 -4.6697 0.90060E+00 -0.0455 9 Mg++ 0.37206E-04 -4.4294 0.33506E-04 -4.4749 0.90054E+00 -0.0455 10 Fe++ 0.15048E-09 -9.8225 0.13551E-09 -9.8680 0.90055E+00 -0.0455 11 Na+ 0.16041E-03 -3.7948 0.15417E-03 -3.8120 0.96115E+00 -0.0172 12 HSiO3- 0.42368E-07 -7.3730 0.40722E-07 -7.3902 0.96115E+00 -0.0172 13 Ca(HSiO3)+ 0.92561E-11 -11.0336 0.88968E-11 -11.0508 0.96118E+00 -0.0172 14 Mg(HSiO3)+ 0.25776E-10 -10.5888 0.24775E-10 -10.6060 0.96118E+00 -0.0172 15 NaHSiO3,aq 0.42432E-09 -9.3723 0.42432E-09 -9.3723 0.10000E+01 0.0000 16 CH4,aq 0.38399E-12 -12.4157 0.38396E-12 -12.4157 0.99993E+00 0.0000 22 CO2,aq 0.19787E-08 -8.7036 0.19785E-08 -8.7037 0.99993E+00 0.0000 23 CO3-2 0.40765E-05 -5.3897 0.36716E-05 -5.4351 0.90070E+00 -0.0454 24 CaCO3,aq 0.16634E-06 -6.7790 0.16634E-06 -6.7790 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20694E-08 -8.6842 0.19890E-08 -8.7014 0.96118E+00 -0.0172 26 CaCl+ 0.15037E-08 -8.8228 0.14454E-08 -8.8400 0.96118E+00 -0.0172 27 CaCl2,aq 0.85047E-13 -13.0703 0.85047E-13 -13.0703 0.10000E+01 0.0000 28 CaOH+ 0.30201E-07 -7.5200 0.29029E-07 -7.5372 0.96118E+00 -0.0172 29 CaSO4,aq 0.36387E-07 -7.4391 0.36387E-07 -7.4391 0.10000E+01 0.0000 30 HCl,aq 0.28099E-14 -14.5513 0.28099E-14 -14.5513 0.10000E+01 0.0000 35 FeCl+ 0.12907E-13 -13.8892 0.12406E-13 -13.9064 0.96118E+00 -0.0172 38 FeO,aq 0.45888E-10 -10.3383 0.45888E-10 -10.3383 0.10000E+01 0.0000 39 FeOH+ 0.63533E-09 -9.1970 0.61066E-09 -9.2142 0.96118E+00 -0.0172 40 HFeO2- 0.70257E-09 -9.1533 0.67528E-09 -9.1705 0.96115E+00 -0.0172 41 FeO+ 0.40333E-15 -15.3943 0.38767E-15 -15.4115 0.96118E+00 -0.0172 43 FeO2- 0.36688E-11 -11.4355 0.35262E-11 -11.4527 0.96115E+00 -0.0172 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.39965E-09 -9.3983 0.39962E-09 -9.3984 0.99993E+00 0.0000 46 MgCO3,aq 0.11684E-06 -6.9324 0.11684E-06 -6.9324 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.31596E-08 -8.5004 0.30369E-08 -8.5176 0.96118E+00 -0.0172 48 MgCl+ 0.33820E-08 -8.4708 0.32507E-08 -8.4880 0.96118E+00 -0.0172 49 MgOH+ 0.66959E-06 -6.1742 0.64359E-06 -6.1914 0.96118E+00 -0.0172 50 NaCl,aq 0.34093E-08 -8.4673 0.34093E-08 -8.4673 0.10000E+01 0.0000 51 NaOH,aq 0.89547E-08 -8.0479 0.89547E-08 -8.0479 0.10000E+01 0.0000 53 OH- 0.98265E-04 -4.0076 0.94446E-04 -4.0248 0.96114E+00 -0.0172 56 H2S,aq 0.49282E-09 -9.3073 0.49279E-09 -9.3073 0.99993E+00 0.0000 57 S2-2 0.89313E-16 -16.0491 0.80444E-16 -16.0945 0.90070E+00 -0.0454 63 SO3-2 0.17935E-14 -14.7463 0.16158E-14 -14.7916 0.90094E+00 -0.0453 64 HSO3- 0.28777E-17 -17.5410 0.27659E-17 -17.5582 0.96115E+00 -0.0172 65 HSO4- 0.14036E-12 -12.8528 0.13491E-12 -12.8700 0.96119E+00 -0.0172 67 S2O3-2 0.44572E-16 -16.3509 0.40146E-16 -16.3964 0.90070E+00 -0.0454 Charge balance for all species = 0.4388E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1123187E-09 -.1033766E-03 -.1041961E+00 0.0000 2 H2O 0.1000000E+01 0.5550835E+02 0.9999874E+06 0.0000 3 Cl- 0.1380499E-03 0.1380582E-03 0.4894519E+01 6.0895 4 SO4-- 0.1466971E-04 0.1470600E-04 0.1412664E+01 15.0544 5 HCO3- 0.8703470E-05 0.1307032E-04 0.7975045E+00 4.8892 6 HS- 0.4907591E-06 0.4913516E-06 0.1624978E-01 3.6403 7 H4SiO4 0.3045906E-07 0.7328626E-07 0.7043853E-02 -7.5163 8 Ca++ 0.2375724E-04 0.2399375E-04 0.9616099E+00 15.2637 9 Mg++ 0.3720603E-04 0.3799903E-04 0.9238211E+00 15.4585 10 Fe++ 0.1504765E-09 0.1539466E-08 0.8597349E-04 10.0653 11 Na+ 0.1604070E-03 0.1604198E-03 0.3687975E+01 6.1547 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2222093E-02 -.1033740E-03 -.2118719E-02 0.0000000E+00 2 H2O 0.5550741E+02 0.5550700E+02 0.4099490E-03 0.0000000E+00 3 Cl- 0.1380549E-03 0.1380549E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2737176E-04 0.1470564E-04 0.1266612E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1173795E-05 0.4913396E-06 -.1665135E-05 0.0000000E+00 7 H4SiO4 0.6503162E-03 0.7328448E-07 0.6502430E-03 0.0000000E+00 8 Ca++ 0.2399317E-04 0.2399317E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1013170E-02 0.3799810E-04 0.9751715E-03 0.0000000E+00 10 Fe++ 0.9602290E-04 0.1539428E-08 0.9602136E-04 0.0000000E+00 11 Na+ 0.1604159E-03 0.1604159E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1897E-18 Mass of aqueous solution: 0.999988E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0890000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6430E-07 -7.192 0.2390E-04 -4.622 0.2440E-01 0.7703E-05 hematite 0.4516E-04 -4.345 0.7213E-02 -2.142 7.362 0.1367E-02 lizardite 0.3251E-03 -3.488 0.9008E-01 -1.045 91.94 0.3460E-01 pyrite 0.5500E-05 -5.260 0.6599E-03 -3.180 0.6736 0.1317E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1978E-03 0.1978E-03 1.0000 -3.704 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9998E+00 0.9998E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.097972 g Volume = 0.036111 cm3 Porosity: 96.5130% V(tot) - V(min): 0.99949E+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: 0.0890000 g log = -1.0506 Original solution: 999.9993000 g Original solution / Rock added: 11235.95 (Water/Rock Ratio), log = 4.0506 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9982E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1888E-05 1.0005 0.5872E-07 0.5869E-07 CH4,gas 0.1033E-07 1.0008 0.3213E-09 0.3211E-09 H2,gas 0.1655E-04 1.0000 0.5145E-06 0.5145E-06 H2S,gas 0.1315E-06 0.9998 0.4086E-08 0.4087E-08 S2,gas 0.7904E-28 1.0000 0.2456E-29 0.2456E-29 CO,gas 0.3022E-15 1.0000 0.9393E-17 0.9393E-17 SO3,gas 0.6595E-47 1.0000 0.2050E-48 0.2050E-48 O2,gas 0.1770E-02 1.0000 0.5500E-04 0.5500E-04 SO2,gas 0.4732E-24 1.0000 0.1471E-25 0.1471E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.04 -8.23 -2.744 0.11230E+05 -7.231 3 CH4,gas 3.97 -6.52 -10.49 -2.623 0.14316E+05 -9.493 4 H2,gas 9.42 2.13 -7.29 -4.165 0.99438E+04 -6.289 5 H2S,gas -6.90 -16.29 -9.39 -4.694 0.12809E+05 -8.389 6 S2,gas -6.24 -36.85 -30.61 -4.709 0.41760E+05 -29.610 7 CO,gas 5.11 -12.91 -18.03 -5.547 0.24594E+05 -17.027 8 SO3,gas 24.88 -24.81 -49.69 -12.422 0.67789E+05 -48.688 9 O2,gas 66.26 -4.26 -70.52 -47.012 0.96206E+05 -69.518 10 SO2,gas 4.15 -22.68 -26.83 -7.155 0.36607E+05 -25.832 11 HCl,gas 7.30 -13.84 -21.15 -10.573 0.28850E+05 -21.147 19 ankerite -0.28 -4.76 -4.48 -0.747 0.61141E+04 22 aragonite 2.03 0.22 -1.81 -0.603 0.24683E+04 23 brucite 16.44 15.46 -0.98 -0.196 0.13352E+04 24 calcite 1.87 0.22 -1.65 -0.550 0.22510E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12949E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14462E+04 29 coesite -3.00 -7.52 -4.51 -1.505 0.61591E+04 31 cristobalite -3.11 -7.52 -4.41 -1.468 0.60103E+04 37 dolomite,ordered 3.05 0.63 -2.41 -0.402 0.32925E+04 55 magnesite 2.40 0.41 -1.99 -0.662 0.27098E+04 56 magnetite 28.64 28.07 -0.57 -0.047 0.78304E+03 59 magnesioferrite 36.36 33.46 -2.90 -0.237 0.39603E+04 70 pyrrhotite -3.74 -6.23 -2.48 -0.828 0.33888E+04 71 pyrrhotiteFe0.875 -6.07 -7.75 -1.68 -0.619 0.22978E+04 72 quartz -3.75 -7.52 -3.77 -1.256 0.51399E+04 77 siderite -1.76 -4.98 -3.22 -1.074 0.43948E+04 85 tridymite -3.25 -7.52 -4.26 -1.420 0.58138E+04 88 troilite-low -4.00 -6.23 -2.22 -0.741 0.30328E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -7.52 -4.00 -1.334 0.54591E+04 100 gypsum -4.58 -9.55 -4.97 -1.242 0.67770E+04 104 artinite 19.66 15.87 -3.79 -0.344 0.51676E+04 105 dolomite,disordered 4.07 0.63 -3.43 -0.572 0.46838E+04 106 ferrous-oxide 13.53 10.07 -3.47 -0.867 0.47327E+04 109 nesquehonite 5.00 0.41 -4.58 -0.764 0.62539E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.0890000 g New total amount of reactant added: 0.0990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4581E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0990000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3174618E-03 Osmotic coef. = 0.9893 True ionic strength = .3770720E-03 Chg. balance for total moles = 0.4581E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.99901E-10 -10.0004 0.95998E-10 -10.0177 0.96093E+00 -0.0173 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13806E-03 -3.8599 0.13264E-03 -3.8773 0.96076E+00 -0.0174 4 SO4-- 0.13449E-04 -4.8713 0.12094E-04 -4.9174 0.89925E+00 -0.0461 5 HCO3- 0.83390E-05 -5.0789 0.80119E-05 -5.0963 0.96077E+00 -0.0174 6 HS- 0.56426E-06 -6.2485 0.54212E-06 -6.2659 0.96076E+00 -0.0174 7 H4SiO4 0.18441E-07 -7.7342 0.18441E-07 -7.7342 0.10000E+01 0.0000 8 Ca++ 0.24803E-04 -4.6055 0.22301E-04 -4.6517 0.89912E+00 -0.0462 9 Mg++ 0.41163E-04 -4.3855 0.37008E-04 -4.4317 0.89905E+00 -0.0462 10 Fe++ 0.12440E-09 -9.9052 0.11184E-09 -9.9514 0.89907E+00 -0.0462 11 Na+ 0.16045E-03 -3.7947 0.15415E-03 -3.8121 0.96075E+00 -0.0174 12 HSiO3- 0.28864E-07 -7.5396 0.27731E-07 -7.5570 0.96076E+00 -0.0174 13 Ca(HSiO3)+ 0.65726E-11 -11.1823 0.63148E-11 -11.1996 0.96078E+00 -0.0174 14 Mg(HSiO3)+ 0.19396E-10 -10.7123 0.18635E-10 -10.7297 0.96078E+00 -0.0174 15 NaHSiO3,aq 0.28891E-09 -9.5392 0.28891E-09 -9.5392 0.10000E+01 0.0000 16 CH4,aq 0.46178E-12 -12.3356 0.46174E-12 -12.3356 0.99993E+00 0.0000 22 CO2,aq 0.16848E-08 -8.7734 0.16847E-08 -8.7735 0.99993E+00 0.0000 23 CO3-2 0.43985E-05 -5.3567 0.39552E-05 -5.4028 0.89921E+00 -0.0461 24 CaCO3,aq 0.18677E-06 -6.7287 0.18677E-06 -6.7287 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20666E-08 -8.6847 0.19855E-08 -8.7021 0.96078E+00 -0.0174 26 CaCl+ 0.15675E-08 -8.8048 0.15060E-08 -8.8222 0.96078E+00 -0.0174 27 CaCl2,aq 0.88583E-13 -13.0526 0.88583E-13 -13.0526 0.10000E+01 0.0000 28 CaOH+ 0.35421E-07 -7.4507 0.34032E-07 -7.4681 0.96078E+00 -0.0174 29 CaSO4,aq 0.34714E-07 -7.4595 0.34714E-07 -7.4595 0.10000E+01 0.0000 30 HCl,aq 0.24974E-14 -14.6025 0.24974E-14 -14.6025 0.10000E+01 0.0000 35 FeCl+ 0.10653E-13 -13.9725 0.10235E-13 -13.9899 0.96078E+00 -0.0174 38 FeO,aq 0.47911E-10 -10.3196 0.47911E-10 -10.3196 0.10000E+01 0.0000 39 FeOH+ 0.59001E-09 -9.2291 0.56687E-09 -9.2465 0.96078E+00 -0.0174 40 HFeO2- 0.82542E-09 -9.0833 0.79302E-09 -9.1007 0.96076E+00 -0.0174 41 FeO+ 0.35874E-15 -15.4452 0.34467E-15 -15.4626 0.96078E+00 -0.0174 43 FeO2- 0.41282E-11 -11.3842 0.39662E-11 -11.4016 0.96076E+00 -0.0174 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.43568E-09 -9.3608 0.43565E-09 -9.3609 0.99993E+00 0.0000 46 MgCO3,aq 0.13902E-06 -6.8569 0.13902E-06 -6.8569 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.33437E-08 -8.4758 0.32126E-08 -8.4931 0.96078E+00 -0.0174 48 MgCl+ 0.37358E-08 -8.4276 0.35893E-08 -8.4450 0.96078E+00 -0.0174 49 MgOH+ 0.83221E-06 -6.0798 0.79957E-06 -6.0971 0.96078E+00 -0.0174 50 NaCl,aq 0.34075E-08 -8.4676 0.34075E-08 -8.4676 0.10000E+01 0.0000 51 NaOH,aq 0.10070E-07 -7.9970 0.10070E-07 -7.9970 0.10000E+01 0.0000 53 OH- 0.11057E-03 -3.9564 0.10623E-03 -3.9738 0.96074E+00 -0.0174 56 H2S,aq 0.50357E-09 -9.2979 0.50353E-09 -9.2980 0.99993E+00 0.0000 57 S2-2 0.10840E-15 -15.9650 0.97471E-16 -16.0111 0.89921E+00 -0.0461 63 SO3-2 0.17925E-14 -14.7466 0.16123E-14 -14.7926 0.89946E+00 -0.0460 64 HSO3- 0.25539E-17 -17.5928 0.24537E-17 -17.6102 0.96076E+00 -0.0174 65 HSO4- 0.11426E-12 -12.9421 0.10979E-12 -12.9595 0.96080E+00 -0.0174 67 S2O3-2 0.41754E-16 -16.3793 0.37546E-16 -16.4254 0.89921E+00 -0.0461 Charge balance for all species = 0.4659E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.9990051E-10 -.1162029E-03 -.1171241E+00 0.0000 2 H2O 0.1000000E+01 0.5550836E+02 0.9999874E+06 0.0000 3 Cl- 0.1380588E-03 0.1380675E-03 0.4894847E+01 6.1404 4 SO4-- 0.1344911E-04 0.1348371E-04 0.1295251E+01 15.1181 5 HCO3- 0.8338995E-05 0.1307034E-04 0.7975054E+00 4.9215 6 HS- 0.5642620E-06 0.5648742E-06 0.1868129E-01 3.7518 7 H4SiO4 0.1844125E-07 0.4761981E-07 0.4576941E-02 -7.7342 8 Ca++ 0.2480317E-04 0.2506372E-04 0.1004491E+01 15.3838 9 Mg++ 0.4116350E-04 0.4214182E-04 0.1024539E+01 15.6038 10 Fe++ 0.1243956E-09 0.1593392E-08 0.8898507E-04 10.0841 11 Na+ 0.1604450E-03 0.1604588E-03 0.3688870E+01 6.2057 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2473231E-02 -.1161999E-03 -.2357031E-02 0.0000000E+00 2 H2O 0.5550739E+02 0.5550694E+02 0.4561131E-03 0.0000000E+00 3 Cl- 0.1380640E-03 0.1380640E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2758157E-04 0.1348336E-04 0.1409820E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1305683E-05 0.5648597E-06 -.1870542E-05 0.0000000E+00 7 H4SiO4 0.7233855E-03 0.4761859E-07 0.7233379E-03 0.0000000E+00 8 Ca++ 0.2506307E-04 0.2506307E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1127009E-02 0.4214074E-04 0.1084868E-02 0.0000000E+00 10 Fe++ 0.1068120E-03 0.1593351E-08 0.1068104E-03 0.0000000E+00 11 Na+ 0.1604547E-03 0.1604547E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999987E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4620E-07 -7.335 0.1717E-04 -4.765 0.1576E-01 0.5535E-05 hematite 0.5028E-04 -4.299 0.8030E-02 -2.095 7.367 0.1522E-02 lizardite 0.3616E-03 -3.442 0.1002 -0.999 91.94 0.3850E-01 pyrite 0.6114E-05 -5.214 0.7335E-03 -3.135 0.6730 0.1464E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1277E-03 0.1277E-03 1.0000 -3.894 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9999E+00 0.9999E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.108989 g Volume = 0.040171 cm3 Porosity: 96.1359% V(tot) - V(min): 0.99943E+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: 0.0990000 g log = -1.0044 Original solution: 999.9993000 g Original solution / Rock added: 10101.00 (Water/Rock Ratio), log = 4.0044 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9985E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1608E-05 1.0005 0.5000E-07 0.4997E-07 CH4,gas 0.1243E-07 1.0008 0.3864E-09 0.3861E-09 H2,gas 0.1805E-04 1.0000 0.5609E-06 0.5609E-06 H2S,gas 0.1344E-06 0.9998 0.4175E-08 0.4176E-08 S2,gas 0.6946E-28 1.0000 0.2158E-29 0.2158E-29 CO,gas 0.2806E-15 1.0000 0.8719E-17 0.8719E-17 SO3,gas 0.4773E-47 1.0000 0.1483E-48 0.1483E-48 O2,gas 0.1489E-02 1.0000 0.4628E-04 0.4628E-04 SO2,gas 0.3733E-24 1.0000 0.1160E-25 0.1160E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.11 -8.30 -2.767 0.11325E+05 -7.301 3 CH4,gas 3.97 -6.44 -10.41 -2.603 0.14206E+05 -9.413 4 H2,gas 9.42 2.17 -7.25 -4.144 0.98926E+04 -6.251 5 H2S,gas -6.90 -16.28 -9.38 -4.690 0.12796E+05 -8.379 6 S2,gas -6.24 -36.90 -30.67 -4.718 0.41837E+05 -29.666 7 CO,gas 5.11 -12.95 -18.06 -5.557 0.24638E+05 -17.060 8 SO3,gas 24.88 -24.95 -49.83 -12.457 0.67981E+05 -48.829 9 O2,gas 66.26 -4.33 -70.59 -47.062 0.96308E+05 -69.593 10 SO2,gas 4.15 -22.79 -26.94 -7.183 0.36748E+05 -25.936 11 HCl,gas 7.30 -13.90 -21.20 -10.599 0.28920E+05 -21.198 19 ankerite -0.28 -4.76 -4.48 -0.747 0.61151E+04 22 aragonite 2.03 0.27 -1.76 -0.586 0.23996E+04 23 brucite 16.44 15.60 -0.83 -0.167 0.11370E+04 24 calcite 1.87 0.27 -1.60 -0.533 0.21824E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 29 coesite -3.00 -7.73 -4.73 -1.577 0.64564E+04 31 cristobalite -3.11 -7.73 -4.62 -1.541 0.63076E+04 37 dolomite,ordered 3.05 0.76 -2.29 -0.381 0.31209E+04 55 magnesite 2.40 0.49 -1.91 -0.637 0.26068E+04 56 magnetite 28.64 28.08 -0.56 -0.045 0.75747E+03 59 magnesioferrite 36.36 33.60 -2.76 -0.225 0.37621E+04 70 pyrrhotite -3.74 -6.20 -2.46 -0.819 0.33505E+04 71 pyrrhotiteFe0.875 -6.07 -7.73 -1.66 -0.612 0.22690E+04 72 quartz -3.75 -7.73 -3.99 -1.328 0.54372E+04 77 siderite -1.76 -5.03 -3.27 -1.091 0.44645E+04 85 tridymite -3.25 -7.73 -4.48 -1.493 0.61111E+04 88 troilite-low -4.00 -6.20 -2.19 -0.732 0.29944E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -7.73 -4.22 -1.406 0.57565E+04 100 gypsum -4.58 -9.57 -4.99 -1.247 0.68049E+04 104 artinite 19.66 16.09 -3.57 -0.324 0.48664E+04 105 dolomite,disordered 4.07 0.76 -3.31 -0.551 0.45122E+04 106 ferrous-oxide 13.53 10.08 -3.45 -0.863 0.47071E+04 109 nesquehonite 5.00 0.49 -4.51 -0.751 0.61510E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.0990000 g New total amount of reactant added: 0.1090000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4573E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1090000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3255795E-03 Osmotic coef. = 0.9888 True ionic strength = .3914321E-03 Chg. balance for total moles = 0.4573E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.89923E-10 -10.0461 0.86375E-10 -10.0636 0.96055E+00 -0.0175 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13807E-03 -3.8599 0.13260E-03 -3.8775 0.96036E+00 -0.0176 4 SO4-- 0.12231E-04 -4.9125 0.10981E-04 -4.9593 0.89780E+00 -0.0468 5 HCO3- 0.79991E-05 -5.0970 0.76822E-05 -5.1145 0.96038E+00 -0.0176 6 HS- 0.64038E-06 -6.1936 0.61500E-06 -6.2111 0.96037E+00 -0.0176 7 H4SiO4 0.11728E-07 -7.9308 0.11728E-07 -7.9308 0.10000E+01 0.0000 8 Ca++ 0.25849E-04 -4.5876 0.23204E-04 -4.6344 0.89766E+00 -0.0469 9 Mg++ 0.45136E-04 -4.3455 0.40514E-04 -4.3924 0.89759E+00 -0.0469 10 Fe++ 0.10510E-09 -9.9784 0.94336E-10 -10.0253 0.89761E+00 -0.0469 11 Na+ 0.16048E-03 -3.7946 0.15412E-03 -3.8121 0.96036E+00 -0.0176 12 HSiO3- 0.20410E-07 -7.6902 0.19601E-07 -7.7077 0.96036E+00 -0.0176 13 Ca(HSiO3)+ 0.48357E-11 -11.3155 0.46442E-11 -11.3331 0.96039E+00 -0.0176 14 Mg(HSiO3)+ 0.15014E-10 -10.8235 0.14420E-10 -10.8410 0.96039E+00 -0.0176 15 NaHSiO3,aq 0.20417E-09 -9.6900 0.20417E-09 -9.6900 0.10000E+01 0.0000 16 CH4,aq 0.55321E-12 -12.2571 0.55316E-12 -12.2571 0.99992E+00 0.0000 22 CO2,aq 0.14536E-08 -8.8376 0.14535E-08 -8.8376 0.99992E+00 0.0000 23 CO3-2 0.46949E-05 -5.3284 0.42149E-05 -5.3752 0.89776E+00 -0.0468 24 CaCO3,aq 0.20709E-06 -6.6838 0.20709E-06 -6.6838 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20626E-08 -8.6856 0.19809E-08 -8.7031 0.96039E+00 -0.0176 26 CaCl+ 0.16310E-08 -8.7875 0.15664E-08 -8.8051 0.96039E+00 -0.0176 27 CaCl2,aq 0.92106E-13 -13.0357 0.92106E-13 -13.0357 0.10000E+01 0.0000 28 CaOH+ 0.40977E-07 -7.3875 0.39354E-07 -7.4050 0.96039E+00 -0.0176 29 CaSO4,aq 0.32796E-07 -7.4842 0.32796E-07 -7.4842 0.10000E+01 0.0000 30 HCl,aq 0.22463E-14 -14.6485 0.22463E-14 -14.6485 0.10000E+01 0.0000 35 FeCl+ 0.89862E-14 -14.0464 0.86302E-14 -14.0640 0.96039E+00 -0.0176 38 FeO,aq 0.49918E-10 -10.3017 0.49918E-10 -10.3017 0.10000E+01 0.0000 39 FeOH+ 0.55333E-09 -9.2570 0.53141E-09 -9.2746 0.96039E+00 -0.0176 40 HFeO2- 0.95619E-09 -9.0195 0.91829E-09 -9.0370 0.96036E+00 -0.0176 41 FeO+ 0.32291E-15 -15.4909 0.31012E-15 -15.5085 0.96039E+00 -0.0176 43 FeO2- 0.45900E-11 -11.3382 0.44080E-11 -11.3558 0.96036E+00 -0.0176 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.47294E-09 -9.3252 0.47291E-09 -9.3252 0.99992E+00 0.0000 46 MgCO3,aq 0.16218E-06 -6.7900 0.16218E-06 -6.7900 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.35113E-08 -8.4545 0.33722E-08 -8.4721 0.96039E+00 -0.0176 48 MgCl+ 0.40900E-08 -8.3883 0.39280E-08 -8.4058 0.96039E+00 -0.0176 49 MgOH+ 0.10130E-05 -5.9944 0.97283E-06 -6.0120 0.96039E+00 -0.0176 50 NaCl,aq 0.34057E-08 -8.4678 0.34057E-08 -8.4678 0.10000E+01 0.0000 51 NaOH,aq 0.11190E-07 -7.9512 0.11190E-07 -7.9512 0.10000E+01 0.0000 53 OH- 0.12294E-03 -3.9103 0.11806E-03 -3.9279 0.96035E+00 -0.0176 56 H2S,aq 0.51401E-09 -9.2890 0.51397E-09 -9.2891 0.99992E+00 0.0000 57 S2-2 0.12872E-15 -15.8904 0.11556E-15 -15.9372 0.89776E+00 -0.0468 63 SO3-2 0.17696E-14 -14.7521 0.15891E-14 -14.7988 0.89802E+00 -0.0467 64 HSO3- 0.22659E-17 -17.6448 0.21761E-17 -17.6623 0.96036E+00 -0.0176 65 HSO4- 0.93390E-13 -13.0297 0.89692E-13 -13.0472 0.96041E+00 -0.0175 67 S2O3-2 0.38761E-16 -16.4116 0.34798E-16 -16.4584 0.89776E+00 -0.0468 Charge balance for all species = -.6153E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.8992287E-10 -.1290904E-03 -.1301137E+00 0.0000 2 H2O 0.1000000E+01 0.5550837E+02 0.9999874E+06 0.0000 3 Cl- 0.1380676E-03 0.1380768E-03 0.4895174E+01 6.1861 4 SO4-- 0.1223144E-04 0.1226412E-04 0.1178096E+01 15.1679 5 HCO3- 0.7999140E-05 0.1307035E-04 0.7975063E+00 4.9491 6 HS- 0.6403833E-06 0.6410153E-06 0.2119939E-01 3.8525 7 H4SiO4 0.1172816E-07 0.3236203E-07 0.3110450E-02 -7.9308 8 Ca++ 0.2584912E-04 0.2613368E-04 0.1047372E+01 15.4928 9 Mg++ 0.4513639E-04 0.4631914E-04 0.1126097E+01 15.7348 10 Fe++ 0.1050966E-09 0.1670653E-08 0.9329979E-04 10.1019 11 Na+ 0.1604830E-03 0.1604978E-03 0.3689766E+01 6.2515 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2724370E-02 -.1290869E-03 -.2595283E-02 0.0000000E+00 2 H2O 0.5550737E+02 0.5550687E+02 0.5022583E-03 0.0000000E+00 3 Cl- 0.1380730E-03 0.1380730E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2779137E-04 0.1226379E-04 0.1552759E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1437570E-05 0.6409979E-06 -.2078568E-05 0.0000000E+00 7 H4SiO4 0.7964547E-03 0.3236115E-07 0.7964224E-03 0.0000000E+00 8 Ca++ 0.2613297E-04 0.2613297E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1240848E-02 0.4631789E-04 0.1194530E-02 0.0000000E+00 10 Fe++ 0.1176011E-03 0.1670608E-08 0.1175994E-03 0.0000000E+00 11 Na+ 0.1604934E-03 0.1604934E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8132E-19 Mass of aqueous solution: 0.999986E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1090000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.3441E-07 -7.463 0.1279E-04 -4.893 0.1066E-01 0.4122E-05 hematite 0.5539E-04 -4.257 0.8845E-02 -2.053 7.371 0.1676E-02 lizardite 0.3982E-03 -3.400 0.1103 -0.957 91.95 0.4239E-01 pyrite 0.6725E-05 -5.172 0.8068E-03 -3.093 0.6723 0.1610E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.8640E-04 0.8640E-04 1.0000 -4.063 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9999E+00 0.9999E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.120003 g Volume = 0.044230 cm3 Porosity: 95.7618% V(tot) - V(min): 0.99937E+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: 0.1090000 g log = -0.9626 Original solution: 999.9993000 g Original solution / Rock added: 9174.31 (Water/Rock Ratio), log = 3.9626 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9987E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1388E-05 1.0005 0.4314E-07 0.4311E-07 CH4,gas 0.1489E-07 1.0008 0.4629E-09 0.4625E-09 H2,gas 0.1960E-04 1.0000 0.6088E-06 0.6088E-06 H2S,gas 0.1372E-06 0.9998 0.4262E-08 0.4263E-08 S2,gas 0.6143E-28 1.0000 0.1908E-29 0.1908E-29 CO,gas 0.2629E-15 1.0000 0.8165E-17 0.8165E-17 SO3,gas 0.3509E-47 1.0000 0.1090E-48 0.1090E-48 O2,gas 0.1264E-02 1.0000 0.3927E-04 0.3927E-04 SO2,gas 0.2980E-24 1.0000 0.9256E-26 0.9256E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.18 -8.37 -2.788 0.11412E+05 -7.365 3 CH4,gas 3.97 -6.37 -10.33 -2.584 0.14099E+05 -9.335 4 H2,gas 9.42 2.20 -7.22 -4.123 0.98440E+04 -6.215 5 H2S,gas -6.90 -16.27 -9.37 -4.685 0.12784E+05 -8.370 6 S2,gas -6.24 -36.96 -30.72 -4.726 0.41910E+05 -29.719 7 CO,gas 5.11 -12.98 -18.09 -5.566 0.24677E+05 -17.088 8 SO3,gas 24.88 -25.09 -49.96 -12.491 0.68163E+05 -48.963 9 O2,gas 66.26 -4.41 -70.66 -47.109 0.96406E+05 -69.664 10 SO2,gas 4.15 -22.88 -27.03 -7.209 0.36882E+05 -26.034 11 HCl,gas 7.30 -13.94 -21.24 -10.622 0.28983E+05 -21.244 19 ankerite -0.28 -4.76 -4.48 -0.747 0.61171E+04 22 aragonite 2.03 0.31 -1.71 -0.571 0.23384E+04 23 brucite 16.44 15.73 -0.70 -0.140 0.95816E+03 24 calcite 1.87 0.31 -1.55 -0.518 0.21212E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 29 coesite -3.00 -7.93 -4.93 -1.643 0.67245E+04 31 cristobalite -3.11 -7.93 -4.82 -1.607 0.65757E+04 37 dolomite,ordered 3.05 0.87 -2.18 -0.363 0.29684E+04 55 magnesite 2.40 0.56 -1.84 -0.615 0.25155E+04 56 magnetite 28.64 28.10 -0.54 -0.044 0.73316E+03 59 magnesioferrite 36.36 33.74 -2.63 -0.214 0.35833E+04 70 pyrrhotite -3.74 -6.17 -2.43 -0.810 0.33140E+04 71 pyrrhotiteFe0.875 -6.07 -7.71 -1.64 -0.604 0.22416E+04 72 quartz -3.75 -7.93 -4.18 -1.394 0.57054E+04 77 siderite -1.76 -5.08 -3.32 -1.106 0.45276E+04 85 tridymite -3.25 -7.93 -4.68 -1.559 0.63793E+04 88 troilite-low -4.00 -6.17 -2.17 -0.723 0.29579E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -7.93 -4.42 -1.472 0.60246E+04 104 artinite 19.66 16.29 -3.37 -0.306 0.45962E+04 105 dolomite,disordered 4.07 0.87 -3.20 -0.533 0.43597E+04 106 ferrous-oxide 13.53 10.10 -3.43 -0.858 0.46828E+04 109 nesquehonite 5.00 0.56 -4.44 -0.740 0.60596E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1090000 g New total amount of reactant added: 0.1190000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4562E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1190000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3337420E-03 Osmotic coef. = 0.9883 True ionic strength = .4057933E-03 Chg. balance for total moles = 0.4562E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.81746E-10 -10.0875 0.78491E-10 -10.1052 0.96017E+00 -0.0177 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13808E-03 -3.8599 0.13255E-03 -3.8776 0.95998E+00 -0.0177 4 SO4-- 0.11016E-04 -4.9580 0.98742E-05 -5.0055 0.89637E+00 -0.0475 5 HCO3- 0.76822E-05 -5.1145 0.73750E-05 -5.1322 0.96000E+00 -0.0177 6 HS- 0.71913E-06 -6.1432 0.69035E-06 -6.1609 0.95998E+00 -0.0177 7 H4SiO4 0.77729E-08 -8.1094 0.77729E-08 -8.1094 0.10000E+01 0.0000 8 Ca++ 0.26895E-04 -4.5703 0.24104E-04 -4.6179 0.89624E+00 -0.0476 9 Mg++ 0.49111E-04 -4.3088 0.44011E-04 -4.3564 0.89617E+00 -0.0476 10 Fe++ 0.90443E-10 -10.0436 0.81053E-10 -10.0912 0.89618E+00 -0.0476 11 Na+ 0.16052E-03 -3.7945 0.15410E-03 -3.8122 0.95997E+00 -0.0177 12 HSiO3- 0.14892E-07 -7.8271 0.14296E-07 -7.8448 0.95998E+00 -0.0177 13 Ca(HSiO3)+ 0.36652E-11 -11.4359 0.35186E-11 -11.4536 0.96001E+00 -0.0177 14 Mg(HSiO3)+ 0.11901E-10 -10.9244 0.11425E-10 -10.9422 0.96001E+00 -0.0177 15 NaHSiO3,aq 0.14888E-09 -9.8272 0.14888E-09 -9.8272 0.10000E+01 0.0000 16 CH4,aq 0.66299E-12 -12.1785 0.66294E-12 -12.1785 0.99992E+00 0.0000 22 CO2,aq 0.12681E-08 -8.8969 0.12680E-08 -8.8969 0.99992E+00 0.0000 23 CO3-2 0.49678E-05 -5.3038 0.44528E-05 -5.3514 0.89634E+00 -0.0475 24 CaCO3,aq 0.22727E-06 -6.6435 0.22727E-06 -6.6435 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20578E-08 -8.6866 0.19755E-08 -8.7043 0.96001E+00 -0.0177 26 CaCl+ 0.16944E-08 -8.7710 0.16267E-08 -8.7887 0.96001E+00 -0.0177 27 CaCl2,aq 0.95617E-13 -13.0195 0.95617E-13 -13.0195 0.10000E+01 0.0000 28 CaOH+ 0.46862E-07 -7.3292 0.44988E-07 -7.3469 0.96001E+00 -0.0177 29 CaSO4,aq 0.30634E-07 -7.5138 0.30634E-07 -7.5138 0.10000E+01 0.0000 30 HCl,aq 0.20405E-14 -14.6903 0.20405E-14 -14.6903 0.10000E+01 0.0000 35 FeCl+ 0.77214E-14 -14.1123 0.74126E-14 -14.1300 0.96001E+00 -0.0177 38 FeO,aq 0.51940E-10 -10.2845 0.51940E-10 -10.2845 0.10000E+01 0.0000 39 FeOH+ 0.52339E-09 -9.2812 0.50246E-09 -9.2989 0.96001E+00 -0.0177 40 HFeO2- 0.10953E-08 -8.9605 0.10515E-08 -8.9782 0.95998E+00 -0.0177 41 FeO+ 0.29355E-15 -15.5323 0.28181E-15 -15.5500 0.96001E+00 -0.0177 43 FeO2- 0.50531E-11 -11.2964 0.48509E-11 -11.3142 0.95998E+00 -0.0177 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.51202E-09 -9.2907 0.51198E-09 -9.2907 0.99992E+00 0.0000 46 MgCO3,aq 0.18612E-06 -6.7302 0.18612E-06 -6.7302 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.36633E-08 -8.4361 0.35168E-08 -8.4539 0.96001E+00 -0.0177 48 MgCl+ 0.44434E-08 -8.3523 0.42656E-08 -8.3700 0.96001E+00 -0.0177 49 MgOH+ 0.12114E-05 -5.9167 0.11630E-05 -5.9344 0.96001E+00 -0.0177 50 NaCl,aq 0.34040E-08 -8.4680 0.34040E-08 -8.4680 0.10000E+01 0.0000 51 NaOH,aq 0.12312E-07 -7.9097 0.12312E-07 -7.9097 0.10000E+01 0.0000 53 OH- 0.13534E-03 -3.8686 0.12992E-03 -3.8863 0.95997E+00 -0.0177 56 H2S,aq 0.52432E-09 -9.2804 0.52428E-09 -9.2804 0.99992E+00 0.0000 57 S2-2 0.15005E-15 -15.8238 0.13449E-15 -15.8713 0.89634E+00 -0.0475 63 SO3-2 0.17254E-14 -14.7631 0.15470E-14 -14.8105 0.89660E+00 -0.0474 64 HSO3- 0.20052E-17 -17.6978 0.19250E-17 -17.7156 0.95998E+00 -0.0177 65 HSO4- 0.76339E-13 -13.1173 0.73287E-13 -13.1350 0.96002E+00 -0.0177 67 S2O3-2 0.35609E-16 -16.4484 0.31917E-16 -16.4960 0.89634E+00 -0.0475 Charge balance for all species = 0.4611E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.8174628E-10 -.1420120E-03 -.1431377E+00 0.0000 2 H2O 0.1000000E+01 0.5550839E+02 0.9999874E+06 0.0000 3 Cl- 0.1380765E-03 0.1380860E-03 0.4895501E+01 6.2276 4 SO4-- 0.1101572E-04 0.1104623E-04 0.1061105E+01 15.2049 5 HCO3- 0.7682233E-05 0.1307037E-04 0.7975073E+00 4.9729 6 HS- 0.7191280E-06 0.7197802E-06 0.2380426E-01 3.9443 7 H4SiO4 0.7772929E-08 0.2282896E-07 0.2194187E-02 -8.1094 8 Ca++ 0.2689512E-04 0.2720365E-04 0.1090254E+01 15.5925 9 Mg++ 0.4911084E-04 0.5051650E-04 0.1228141E+01 15.8539 10 Fe++ 0.9044287E-10 0.1767644E-08 0.9871635E-04 10.1191 11 Na+ 0.1605209E-03 0.1605368E-03 0.3690661E+01 6.2930 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2975508E-02 -.1420079E-03 -.2833500E-02 0.0000000E+00 2 H2O 0.5550735E+02 0.5550680E+02 0.5483936E-03 0.0000000E+00 3 Cl- 0.1380821E-03 0.1380821E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2800118E-04 0.1104591E-04 0.1695527E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1569457E-05 0.7197596E-06 -.2289216E-05 0.0000000E+00 7 H4SiO4 0.8695240E-03 0.2282831E-07 0.8695011E-03 0.0000000E+00 8 Ca++ 0.2720287E-04 0.2720287E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1354687E-02 0.5051506E-04 0.1304172E-02 0.0000000E+00 10 Fe++ 0.1283902E-03 0.1767594E-08 0.1283884E-03 0.0000000E+00 11 Na+ 0.1605322E-03 0.1605322E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3253E-18 Mass of aqueous solution: 0.999984E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.2642E-07 -7.578 0.9822E-05 -5.008 0.7497E-02 0.3165E-05 hematite 0.6049E-04 -4.218 0.9660E-02 -2.015 7.373 0.1831E-02 lizardite 0.4347E-03 -3.362 0.1205 -0.919 91.95 0.4628E-01 pyrite 0.7333E-05 -5.135 0.8798E-03 -3.056 0.6715 0.1755E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.6078E-04 0.6078E-04 1.0000 -4.216 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9999E+00 0.9999E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.131015 g Volume = 0.048289 cm3 Porosity: 95.3905% V(tot) - V(min): 0.99931E+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: 0.1190000 g log = -0.9245 Original solution: 999.9993000 g Original solution / Rock added: 8403.36 (Water/Rock Ratio), log = 3.9245 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9989E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1211E-05 1.0005 0.3763E-07 0.3761E-07 CH4,gas 0.1785E-07 1.0008 0.5547E-09 0.5543E-09 H2,gas 0.2122E-04 1.0000 0.6591E-06 0.6591E-06 H2S,gas 0.1400E-06 0.9998 0.4347E-08 0.4348E-08 S2,gas 0.5454E-28 1.0000 0.1694E-29 0.1694E-29 CO,gas 0.2483E-15 1.0000 0.7712E-17 0.7712E-17 SO3,gas 0.2606E-47 1.0000 0.8094E-49 0.8094E-49 O2,gas 0.1079E-02 1.0000 0.3351E-04 0.3351E-04 SO2,gas 0.2396E-24 1.0000 0.7441E-26 0.7441E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.24 -8.42 -2.808 0.11493E+05 -7.424 3 CH4,gas 3.97 -6.29 -10.26 -2.564 0.13992E+05 -9.256 4 H2,gas 9.42 2.24 -7.18 -4.103 0.97970E+04 -6.181 5 H2S,gas -6.90 -16.27 -9.36 -4.681 0.12772E+05 -8.362 6 S2,gas -6.24 -37.01 -30.77 -4.734 0.41981E+05 -29.771 7 CO,gas 5.11 -13.00 -18.11 -5.573 0.24711E+05 -17.113 8 SO3,gas 24.88 -25.22 -50.09 -12.523 0.68340E+05 -49.092 9 O2,gas 66.26 -4.47 -70.73 -47.155 0.96500E+05 -69.733 10 SO2,gas 4.15 -22.98 -27.13 -7.234 0.37011E+05 -26.128 11 HCl,gas 7.30 -13.98 -21.29 -10.643 0.29039E+05 -21.285 19 ankerite -0.28 -4.76 -4.49 -0.748 0.61194E+04 22 aragonite 2.03 0.36 -1.67 -0.558 0.22833E+04 23 brucite 16.44 15.85 -0.58 -0.117 0.79567E+03 24 calcite 1.87 0.36 -1.51 -0.505 0.20661E+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 0.14459E+04 31 cristobalite -3.11 -8.11 -5.00 -1.666 0.68195E+04 37 dolomite,ordered 3.05 0.97 -2.08 -0.346 0.28317E+04 55 magnesite 2.40 0.62 -1.78 -0.595 0.24339E+04 56 magnetite 28.64 28.12 -0.52 -0.042 0.70964E+03 59 magnesioferrite 36.36 33.85 -2.51 -0.205 0.34208E+04 70 pyrrhotite -3.74 -6.15 -2.40 -0.801 0.32787E+04 71 pyrrhotiteFe0.875 -6.07 -7.69 -1.62 -0.597 0.22151E+04 72 quartz -3.75 -8.11 -4.36 -1.454 0.59491E+04 77 siderite -1.76 -5.12 -3.36 -1.120 0.45850E+04 85 tridymite -3.25 -8.11 -4.85 -1.618 0.66230E+04 88 troilite-low -4.00 -6.15 -2.14 -0.714 0.29227E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -8.11 -4.59 -1.532 0.62683E+04 104 artinite 19.66 16.47 -3.19 -0.290 0.43522E+04 105 dolomite,disordered 4.07 0.97 -3.10 -0.516 0.42230E+04 106 ferrous-oxide 13.53 10.12 -3.42 -0.854 0.46593E+04 109 nesquehonite 5.00 0.62 -4.38 -0.730 0.59781E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1190000 g New total amount of reactant added: 0.1290000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4513E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1290000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3419326E-03 Osmotic coef. = 0.9877 True ionic strength = .4201350E-03 Chg. balance for total moles = 0.4513E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.74931E-10 -10.1253 0.71919E-10 -10.1432 0.95980E+00 -0.0178 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13809E-03 -3.8599 0.13251E-03 -3.8778 0.95960E+00 -0.0179 4 SO4-- 0.98014E-05 -5.0087 0.87721E-05 -5.0569 0.89498E+00 -0.0482 5 HCO3- 0.73864E-05 -5.1316 0.70882E-05 -5.1495 0.95963E+00 -0.0179 6 HS- 0.80065E-06 -6.0966 0.76831E-06 -6.1145 0.95961E+00 -0.0179 7 H4SiO4 0.53341E-08 -8.2729 0.53341E-08 -8.2729 0.10000E+01 0.0000 8 Ca++ 0.27941E-04 -4.5538 0.25003E-04 -4.6020 0.89484E+00 -0.0483 9 Mg++ 0.53079E-04 -4.2751 0.47494E-04 -4.3234 0.89477E+00 -0.0483 10 Fe++ 0.79083E-10 -10.1019 0.70762E-10 -10.1502 0.89478E+00 -0.0483 11 Na+ 0.16056E-03 -3.7944 0.15407E-03 -3.8123 0.95960E+00 -0.0179 12 HSiO3- 0.11157E-07 -7.9524 0.10707E-07 -7.9703 0.95960E+00 -0.0179 13 Ca(HSiO3)+ 0.28485E-11 -11.5454 0.27335E-11 -11.5633 0.95963E+00 -0.0179 14 Mg(HSiO3)+ 0.96219E-11 -11.0167 0.92335E-11 -11.0346 0.95963E+00 -0.0179 15 NaHSiO3,aq 0.11149E-09 -9.9528 0.11149E-09 -9.9528 0.10000E+01 0.0000 16 CH4,aq 0.79827E-12 -12.0979 0.79820E-12 -12.0979 0.99992E+00 0.0000 22 CO2,aq 0.11167E-08 -8.9521 0.11166E-08 -8.9521 0.99992E+00 0.0000 23 CO3-2 0.52190E-05 -5.2824 0.46707E-05 -5.3306 0.89495E+00 -0.0482 24 CaCO3,aq 0.24728E-06 -6.6068 0.24728E-06 -6.6068 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20523E-08 -8.6878 0.19695E-08 -8.7057 0.95963E+00 -0.0179 26 CaCl+ 0.17577E-08 -8.7551 0.16867E-08 -8.7730 0.95963E+00 -0.0179 27 CaCl2,aq 0.99116E-13 -13.0039 0.99116E-13 -13.0039 0.10000E+01 0.0000 28 CaOH+ 0.53072E-07 -7.2751 0.50929E-07 -7.2930 0.95963E+00 -0.0179 29 CaSO4,aq 0.28229E-07 -7.5493 0.28229E-07 -7.5493 0.10000E+01 0.0000 30 HCl,aq 0.18691E-14 -14.7284 0.18691E-14 -14.7284 0.10000E+01 0.0000 35 FeCl+ 0.67415E-14 -14.1712 0.64693E-14 -14.1891 0.95963E+00 -0.0179 38 FeO,aq 0.54011E-10 -10.2675 0.54011E-10 -10.2675 0.10000E+01 0.0000 39 FeOH+ 0.49888E-09 -9.3020 0.47874E-09 -9.3199 0.95963E+00 -0.0179 40 HFeO2- 0.12435E-08 -8.9053 0.11933E-08 -8.9233 0.95960E+00 -0.0179 41 FeO+ 0.26908E-15 -15.5701 0.25822E-15 -15.5880 0.95963E+00 -0.0179 43 FeO2- 0.55170E-11 -11.2583 0.52941E-11 -11.2762 0.95960E+00 -0.0179 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.55367E-09 -9.2567 0.55362E-09 -9.2568 0.99992E+00 0.0000 46 MgCO3,aq 0.21068E-06 -6.6764 0.21068E-06 -6.6764 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.38009E-08 -8.4201 0.36475E-08 -8.4380 0.95963E+00 -0.0179 48 MgCl+ 0.47952E-08 -8.3192 0.46016E-08 -8.3371 0.95963E+00 -0.0179 49 MgOH+ 0.14273E-05 -5.8455 0.13697E-05 -5.8634 0.95963E+00 -0.0179 50 NaCl,aq 0.34024E-08 -8.4682 0.34024E-08 -8.4682 0.10000E+01 0.0000 51 NaOH,aq 0.13435E-07 -7.8718 0.13435E-07 -7.8718 0.10000E+01 0.0000 53 OH- 0.14777E-03 -3.8304 0.14180E-03 -3.8483 0.95959E+00 -0.0179 56 H2S,aq 0.53467E-09 -9.2719 0.53463E-09 -9.2720 0.99992E+00 0.0000 57 S2-2 0.17214E-15 -15.7641 0.15405E-15 -15.8123 0.89495E+00 -0.0482 63 SO3-2 0.16600E-14 -14.7799 0.14861E-14 -14.8280 0.89522E+00 -0.0481 64 HSO3- 0.17657E-17 -17.7531 0.16944E-17 -17.7710 0.95960E+00 -0.0179 65 HSO4- 0.62164E-13 -13.2065 0.59656E-13 -13.2243 0.95965E+00 -0.0179 67 S2O3-2 0.32309E-16 -16.4907 0.28915E-16 -16.5389 0.89495E+00 -0.0482 Charge balance for all species = 0.7409E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.7493084E-10 -.1549529E-03 -.1561812E+00 0.0000 2 H2O 0.1000000E+01 0.5550840E+02 0.9999873E+06 0.0000 3 Cl- 0.1380854E-03 0.1380953E-03 0.4895829E+01 6.2654 4 SO4-- 0.9801391E-05 0.9829482E-05 0.9442233E+00 15.2294 5 HCO3- 0.7386446E-05 0.1307039E-04 0.7975082E+00 4.9937 6 HS- 0.8006466E-06 0.8013196E-06 0.2650089E-01 4.0287 7 H4SiO4 0.5334100E-08 0.1661544E-07 0.1596978E-02 -8.2729 8 Ca++ 0.2794122E-04 0.2827362E-04 0.1133135E+01 15.6843 9 Mg++ 0.5307950E-04 0.5472607E-04 0.1330483E+01 15.9630 10 Fe++ 0.7908296E-10 0.1882546E-08 0.1051332E-03 10.1361 11 Na+ 0.1605588E-03 0.1605758E-03 0.3691556E+01 6.3309 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3226647E-02 -.1549483E-03 -.3071698E-02 0.0000000E+00 2 H2O 0.5550733E+02 0.5550674E+02 0.5945240E-03 0.0000000E+00 3 Cl- 0.1380912E-03 0.1380912E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2821099E-04 0.9829187E-05 0.1838180E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1701344E-05 0.8012956E-06 -.2502640E-05 0.0000000E+00 7 H4SiO4 0.9425932E-03 0.1661494E-07 0.9425766E-03 0.0000000E+00 8 Ca++ 0.2827277E-04 0.2827277E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1468527E-02 0.5472443E-04 0.1413802E-02 0.0000000E+00 10 Fe++ 0.1391793E-03 0.1882490E-08 0.1391774E-03 0.0000000E+00 11 Na+ 0.1605710E-03 0.1605710E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1626E-18 Mass of aqueous solution: 0.999983E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1290000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.2084E-07 -7.681 0.7748E-05 -5.111 0.5455E-02 0.2497E-05 hematite 0.6559E-04 -4.183 0.1047E-01 -1.980 7.375 0.1985E-02 lizardite 0.4713E-03 -3.327 0.1306 -0.884 91.95 0.5017E-01 pyrite 0.7940E-05 -5.100 0.9526E-03 -3.021 0.6707 0.1901E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.4423E-04 0.4423E-04 1.0000 -4.354 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.142027 g Volume = 0.052348 cm3 Porosity: 95.0221% V(tot) - V(min): 0.99925E+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: 0.1290000 g log = -0.8894 Original solution: 999.9993000 g Original solution / Rock added: 7751.93 (Water/Rock Ratio), log = 3.8894 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0311 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9991E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1067E-05 1.0005 0.3314E-07 0.3312E-07 CH4,gas 0.2149E-07 1.0008 0.6679E-09 0.6674E-09 H2,gas 0.2295E-04 1.0000 0.7128E-06 0.7127E-06 H2S,gas 0.1428E-06 0.9998 0.4433E-08 0.4434E-08 S2,gas 0.4851E-28 1.0000 0.1506E-29 0.1506E-29 CO,gas 0.2365E-15 1.0000 0.7344E-17 0.7344E-17 SO3,gas 0.1944E-47 1.0000 0.6037E-49 0.6037E-49 O2,gas 0.9228E-03 1.0000 0.2866E-04 0.2866E-04 SO2,gas 0.1933E-24 1.0000 0.6001E-26 0.6001E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.29 -8.48 -2.827 0.11569E+05 -7.480 3 CH4,gas 3.97 -6.21 -10.18 -2.544 0.13882E+05 -9.175 4 H2,gas 9.42 2.27 -7.15 -4.084 0.97506E+04 -6.147 5 H2S,gas -6.90 -16.26 -9.35 -4.677 0.12761E+05 -8.353 6 S2,gas -6.24 -37.06 -30.82 -4.742 0.42050E+05 -29.822 7 CO,gas 5.11 -13.02 -18.13 -5.580 0.24740E+05 -17.134 8 SO3,gas 24.88 -25.34 -50.22 -12.555 0.68513E+05 -49.219 9 O2,gas 66.26 -4.54 -70.80 -47.201 0.96592E+05 -69.801 10 SO2,gas 4.15 -23.07 -27.22 -7.259 0.37138E+05 -26.222 11 HCl,gas 7.30 -14.02 -21.32 -10.662 0.29091E+05 -21.324 19 ankerite -0.28 -4.76 -4.49 -0.748 0.61215E+04 22 aragonite 2.03 0.39 -1.64 -0.546 0.22333E+04 23 brucite 16.44 15.96 -0.47 -0.095 0.64693E+03 24 calcite 1.87 0.39 -1.48 -0.493 0.20161E+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 0.14459E+04 37 dolomite,ordered 3.05 1.06 -1.99 -0.331 0.27083E+04 55 magnesite 2.40 0.67 -1.73 -0.577 0.23605E+04 56 magnetite 28.64 28.14 -0.50 -0.041 0.68647E+03 59 magnesioferrite 36.36 33.96 -2.40 -0.196 0.32721E+04 70 pyrrhotite -3.74 -6.12 -2.38 -0.793 0.32440E+04 71 pyrrhotiteFe0.875 -6.07 -7.67 -1.60 -0.590 0.21889E+04 72 quartz -3.75 -8.27 -4.52 -1.508 0.61722E+04 77 siderite -1.76 -5.16 -3.40 -1.133 0.46372E+04 88 troilite-low -4.00 -6.12 -2.12 -0.706 0.28879E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -8.27 -4.76 -1.586 0.64914E+04 104 artinite 19.66 16.63 -3.03 -0.275 0.41300E+04 105 dolomite,disordered 4.07 1.06 -3.00 -0.501 0.40996E+04 106 ferrous-oxide 13.53 10.14 -3.40 -0.850 0.46361E+04 109 nesquehonite 5.00 0.67 -4.33 -0.721 0.59046E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1290000 g New total amount of reactant added: 0.1390000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4508E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1390000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3501420E-03 Osmotic coef. = 0.9872 True ionic strength = .4344463E-03 Chg. balance for total moles = 0.4508E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.69167E-10 -10.1601 0.66361E-10 -10.1781 0.95944E+00 -0.0180 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13809E-03 -3.8598 0.13246E-03 -3.8779 0.95924E+00 -0.0181 4 SO4-- 0.85881E-05 -5.0661 0.76745E-05 -5.1149 0.89362E+00 -0.0488 5 HCO3- 0.71100E-05 -5.1481 0.68203E-05 -5.1662 0.95926E+00 -0.0181 6 HS- 0.88524E-06 -6.0529 0.84916E-06 -6.0710 0.95924E+00 -0.0181 7 H4SiO4 0.37707E-08 -8.4236 0.37707E-08 -8.4236 0.10000E+01 0.0000 8 Ca++ 0.28987E-04 -4.5378 0.25900E-04 -4.5867 0.89348E+00 -0.0489 9 Mg++ 0.57038E-04 -4.2438 0.50958E-04 -4.2928 0.89340E+00 -0.0490 10 Fe++ 0.70137E-10 -10.1541 0.62661E-10 -10.2030 0.89342E+00 -0.0489 11 Na+ 0.16060E-03 -3.7943 0.15405E-03 -3.8123 0.95923E+00 -0.0181 12 HSiO3- 0.85510E-08 -8.0680 0.82024E-08 -8.0861 0.95924E+00 -0.0181 13 Ca(HSiO3)+ 0.22614E-11 -11.6456 0.21692E-11 -11.6637 0.95926E+00 -0.0181 14 Mg(HSiO3)+ 0.79120E-11 -11.1017 0.75897E-11 -11.1198 0.95926E+00 -0.0181 15 NaHSiO3,aq 0.85399E-10 -10.0685 0.85399E-10 -10.0685 0.10000E+01 0.0000 16 CH4,aq 0.97034E-12 -12.0131 0.97026E-12 -12.0131 0.99992E+00 0.0000 22 CO2,aq 0.99148E-09 -9.0037 0.99140E-09 -9.0038 0.99992E+00 0.0000 23 CO3-2 0.54506E-05 -5.2636 0.48706E-05 -5.3124 0.89358E+00 -0.0489 24 CaCO3,aq 0.26711E-06 -6.5733 0.26711E-06 -6.5733 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20463E-08 -8.6890 0.19630E-08 -8.7071 0.95926E+00 -0.0181 26 CaCl+ 0.18209E-08 -8.7397 0.17467E-08 -8.7578 0.95926E+00 -0.0181 27 CaCl2,aq 0.10260E-12 -12.9888 0.10260E-12 -12.9888 0.10000E+01 0.0000 28 CaOH+ 0.59602E-07 -7.2247 0.57174E-07 -7.2428 0.95926E+00 -0.0181 29 CaSO4,aq 0.25583E-07 -7.5921 0.25583E-07 -7.5921 0.10000E+01 0.0000 30 HCl,aq 0.17241E-14 -14.7634 0.17241E-14 -14.7634 0.10000E+01 0.0000 35 FeCl+ 0.59701E-14 -14.2240 0.57269E-14 -14.2421 0.95926E+00 -0.0181 38 FeO,aq 0.56174E-10 -10.2505 0.56174E-10 -10.2505 0.10000E+01 0.0000 39 FeOH+ 0.47895E-09 -9.3197 0.45944E-09 -9.3378 0.95926E+00 -0.0181 40 HFeO2- 0.14022E-08 -8.8532 0.13450E-08 -8.8713 0.95924E+00 -0.0181 41 FeO+ 0.24838E-15 -15.6049 0.23826E-15 -15.6229 0.95926E+00 -0.0181 43 FeO2- 0.59813E-11 -11.2232 0.57375E-11 -11.2413 0.95924E+00 -0.0181 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.59891E-09 -9.2226 0.59886E-09 -9.2227 0.99992E+00 0.0000 46 MgCO3,aq 0.23572E-06 -6.6276 0.23572E-06 -6.6276 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.39255E-08 -8.4061 0.37656E-08 -8.4242 0.95926E+00 -0.0181 48 MgCl+ 0.51453E-08 -8.2886 0.49357E-08 -8.3067 0.95926E+00 -0.0181 49 MgOH+ 0.16603E-05 -5.7798 0.15926E-05 -5.7979 0.95926E+00 -0.0181 50 NaCl,aq 0.34008E-08 -8.4684 0.34008E-08 -8.4684 0.10000E+01 0.0000 51 NaOH,aq 0.14558E-07 -7.8369 0.14558E-07 -7.8369 0.10000E+01 0.0000 53 OH- 0.16020E-03 -3.7953 0.15367E-03 -3.8134 0.95922E+00 -0.0181 56 H2S,aq 0.54527E-09 -9.2634 0.54523E-09 -9.2634 0.99992E+00 0.0000 57 S2-2 0.19469E-15 -15.7107 0.17397E-15 -15.7595 0.89358E+00 -0.0489 63 SO3-2 0.15734E-14 -14.8032 0.14064E-14 -14.8519 0.89387E+00 -0.0487 64 HSO3- 0.15425E-17 -17.8118 0.14796E-17 -17.8299 0.95924E+00 -0.0181 65 HSO4- 0.50203E-13 -13.2993 0.48159E-13 -13.3173 0.95928E+00 -0.0181 67 S2O3-2 0.28871E-16 -16.5395 0.25798E-16 -16.5884 0.89358E+00 -0.0489 Charge balance for all species = 0.8296E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.6916662E-10 -.1679047E-03 -.1692356E+00 0.0000 2 H2O 0.1000000E+01 0.5550841E+02 0.9999873E+06 0.0000 3 Cl- 0.1380942E-03 0.1381046E-03 0.4896156E+01 6.3002 4 SO4-- 0.8588137E-05 0.8613569E-05 0.8274222E+00 15.2412 5 HCO3- 0.7110001E-05 0.1307041E-04 0.7975092E+00 5.0119 6 HS- 0.8852430E-06 0.8859380E-06 0.2929935E-01 4.1071 7 H4SiO4 0.3770678E-08 0.1241721E-07 0.1193469E-02 -8.4236 8 Ca++ 0.2898743E-04 0.2934359E-04 0.1176017E+01 15.7695 9 Mg++ 0.5703832E-04 0.5894339E-04 0.1433013E+01 16.0634 10 Fe++ 0.7013675E-10 0.2014947E-08 0.1125273E-03 10.1532 11 Na+ 0.1605967E-03 0.1606148E-03 0.3692452E+01 6.3657 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3477785E-02 -.1678994E-03 -.3309886E-02 0.0000000E+00 2 H2O 0.5550731E+02 0.5550667E+02 0.6406525E-03 0.0000000E+00 3 Cl- 0.1381002E-03 0.1381002E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2842080E-04 0.8613299E-05 0.1980750E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1833231E-05 0.8859102E-06 -.2719141E-05 0.0000000E+00 7 H4SiO4 0.1015662E-02 0.1241682E-07 0.1015650E-02 0.0000000E+00 8 Ca++ 0.2934267E-04 0.2934267E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1582366E-02 0.5894154E-04 0.1523425E-02 0.0000000E+00 10 Fe++ 0.1499683E-03 0.2014884E-08 0.1499663E-03 0.0000000E+00 11 Na+ 0.1606097E-03 0.1606097E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999982E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.1684E-07 -7.774 0.6260E-05 -5.203 0.4090E-02 0.2017E-05 hematite 0.7069E-04 -4.151 0.1129E-01 -1.947 7.376 0.2140E-02 lizardite 0.5078E-03 -3.294 0.1407 -0.852 91.95 0.5406E-01 pyrite 0.8544E-05 -5.068 0.1025E-02 -2.989 0.6699 0.2045E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.3316E-04 0.3316E-04 1.0000 -4.479 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.153038 g Volume = 0.056406 cm3 Porosity: 94.6565% V(tot) - V(min): 0.99919E+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: 0.1390000 g log = -0.8570 Original solution: 999.9993000 g Original solution / Rock added: 7194.24 (Water/Rock Ratio), log = 3.8570 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9992E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9472E-06 1.0005 0.2942E-07 0.2941E-07 CH4,gas 0.2613E-07 1.0008 0.8119E-09 0.8113E-09 H2,gas 0.2483E-04 1.0000 0.7710E-06 0.7710E-06 H2S,gas 0.1456E-06 0.9998 0.4521E-08 0.4522E-08 S2,gas 0.4313E-28 1.0000 0.1339E-29 0.1339E-29 CO,gas 0.2272E-15 1.0000 0.7053E-17 0.7053E-17 SO3,gas 0.1448E-47 1.0000 0.4497E-49 0.4497E-49 O2,gas 0.7888E-03 1.0000 0.2449E-04 0.2449E-04 SO2,gas 0.1557E-24 1.0000 0.4835E-26 0.4835E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.34 -8.53 -2.844 0.11639E+05 -7.531 3 CH4,gas 3.97 -6.12 -10.09 -2.523 0.13766E+05 -9.090 4 H2,gas 9.42 2.31 -7.11 -4.065 0.97041E+04 -6.113 5 H2S,gas -6.90 -16.25 -9.34 -4.672 0.12749E+05 -8.345 6 S2,gas -6.24 -37.11 -30.87 -4.750 0.42120E+05 -29.873 7 CO,gas 5.11 -13.04 -18.15 -5.585 0.24764E+05 -17.152 8 SO3,gas 24.88 -25.47 -50.35 -12.587 0.68688E+05 -49.347 9 O2,gas 66.26 -4.61 -70.87 -47.246 0.96685E+05 -69.869 10 SO2,gas 4.15 -23.17 -27.32 -7.284 0.37266E+05 -26.316 11 HCl,gas 7.30 -14.06 -21.36 -10.679 0.29139E+05 -21.359 19 ankerite -0.28 -4.77 -4.49 -0.748 0.61230E+04 22 aragonite 2.03 0.43 -1.60 -0.535 0.21876E+04 23 brucite 16.44 16.06 -0.37 -0.075 0.50992E+03 24 calcite 1.87 0.43 -1.44 -0.481 0.19704E+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 0.14458E+04 37 dolomite,ordered 3.05 1.14 -1.90 -0.317 0.25961E+04 44 forsterite 28.69 23.70 -4.98 -0.712 0.67975E+04 55 magnesite 2.40 0.72 -1.68 -0.560 0.22939E+04 56 magnetite 28.64 28.15 -0.49 -0.040 0.66321E+03 59 magnesioferrite 36.36 34.06 -2.30 -0.188 0.31351E+04 70 pyrrhotite -3.74 -6.10 -2.35 -0.784 0.32091E+04 71 pyrrhotiteFe0.875 -6.07 -7.65 -1.59 -0.583 0.21627E+04 72 quartz -3.75 -8.42 -4.67 -1.558 0.63777E+04 77 siderite -1.76 -5.19 -3.43 -1.145 0.46844E+04 88 troilite-low -4.00 -6.10 -2.09 -0.697 0.28530E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -8.42 -4.91 -1.636 0.66970E+04 104 artinite 19.66 16.78 -2.88 -0.262 0.39264E+04 105 dolomite,disordered 4.07 1.14 -2.92 -0.487 0.39873E+04 106 ferrous-oxide 13.53 10.15 -3.38 -0.845 0.46129E+04 109 nesquehonite 5.00 0.72 -4.28 -0.713 0.58381E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1390000 g New total amount of reactant added: 0.1490000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4546E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1490000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3583648E-03 Osmotic coef. = 0.9866 True ionic strength = .4487219E-03 Chg. balance for total moles = 0.4546E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.64230E-10 -10.1923 0.61602E-10 -10.2104 0.95909E+00 -0.0181 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13810E-03 -3.8598 0.13242E-03 -3.8780 0.95887E+00 -0.0182 4 SO4-- 0.73758E-05 -5.1322 0.65813E-05 -5.1817 0.89229E+00 -0.0495 5 HCO3- 0.68512E-05 -5.1642 0.65696E-05 -5.1825 0.95890E+00 -0.0182 6 HS- 0.97343E-06 -6.0117 0.93340E-06 -6.0299 0.95888E+00 -0.0182 7 H4SiO4 0.27344E-08 -8.5631 0.27344E-08 -8.5631 0.10000E+01 0.0000 8 Ca++ 0.30034E-04 -4.5224 0.26794E-04 -4.5720 0.89214E+00 -0.0496 9 Mg++ 0.60985E-04 -4.2148 0.54402E-04 -4.2644 0.89206E+00 -0.0496 10 Fe++ 0.63020E-10 -10.2005 0.56218E-10 -10.2501 0.89208E+00 -0.0496 11 Na+ 0.16063E-03 -3.7942 0.15403E-03 -3.8124 0.95887E+00 -0.0182 12 HSiO3- 0.66825E-08 -8.1751 0.64076E-08 -8.1933 0.95887E+00 -0.0182 13 Ca(HSiO3)+ 0.18283E-11 -11.7380 0.17531E-11 -11.7562 0.95890E+00 -0.0182 14 Mg(HSiO3)+ 0.66011E-11 -11.1804 0.63298E-11 -11.1986 0.95890E+00 -0.0182 15 NaHSiO3,aq 0.66704E-10 -10.1758 0.66704E-10 -10.1758 0.10000E+01 0.0000 16 CH4,aq 0.11981E-11 -11.9215 0.11980E-11 -11.9216 0.99992E+00 0.0000 22 CO2,aq 0.88655E-09 -9.0523 0.88647E-09 -9.0523 0.99992E+00 0.0000 23 CO3-2 0.56643E-05 -5.2469 0.50540E-05 -5.2964 0.89225E+00 -0.0495 24 CaCO3,aq 0.28675E-06 -6.5425 0.28675E-06 -6.5425 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20400E-08 -8.6904 0.19561E-08 -8.7086 0.95890E+00 -0.0182 26 CaCl+ 0.18839E-08 -8.7249 0.18064E-08 -8.7432 0.95890E+00 -0.0182 27 CaCl2,aq 0.10608E-12 -12.9744 0.10608E-12 -12.9744 0.10000E+01 0.0000 28 CaOH+ 0.66449E-07 -7.1775 0.63718E-07 -7.1957 0.95890E+00 -0.0182 29 CaSO4,aq 0.22696E-07 -7.6440 0.22696E-07 -7.6440 0.10000E+01 0.0000 30 HCl,aq 0.15999E-14 -14.7959 0.15999E-14 -14.7959 0.10000E+01 0.0000 35 FeCl+ 0.53566E-14 -14.2711 0.51364E-14 -14.2893 0.95890E+00 -0.0182 38 FeO,aq 0.58486E-10 -10.2329 0.58486E-10 -10.2329 0.10000E+01 0.0000 39 FeOH+ 0.46308E-09 -9.3343 0.44405E-09 -9.3526 0.95890E+00 -0.0182 40 HFeO2- 0.15733E-08 -8.8032 0.15086E-08 -8.8214 0.95887E+00 -0.0182 41 FeO+ 0.23066E-15 -15.6370 0.22118E-15 -15.6553 0.95890E+00 -0.0182 43 FeO2- 0.64458E-11 -11.1907 0.61807E-11 -11.2090 0.95887E+00 -0.0182 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.64922E-09 -9.1876 0.64917E-09 -9.1876 0.99992E+00 0.0000 46 MgCO3,aq 0.26113E-06 -6.5831 0.26113E-06 -6.5831 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.40383E-08 -8.3938 0.38724E-08 -8.4120 0.95890E+00 -0.0182 48 MgCl+ 0.54934E-08 -8.2602 0.52677E-08 -8.2784 0.95890E+00 -0.0182 49 MgOH+ 0.19101E-05 -5.7189 0.18316E-05 -5.7372 0.95890E+00 -0.0182 50 NaCl,aq 0.33992E-08 -8.4686 0.33992E-08 -8.4686 0.10000E+01 0.0000 51 NaOH,aq 0.15681E-07 -7.8046 0.15681E-07 -7.8046 0.10000E+01 0.0000 53 OH- 0.17265E-03 -3.7628 0.16554E-03 -3.7811 0.95886E+00 -0.0182 56 H2S,aq 0.55638E-09 -9.2546 0.55633E-09 -9.2547 0.99992E+00 0.0000 57 S2-2 0.21732E-15 -15.6629 0.19391E-15 -15.7124 0.89225E+00 -0.0495 63 SO3-2 0.14648E-14 -14.8342 0.13074E-14 -14.8836 0.89254E+00 -0.0494 64 HSO3- 0.13316E-17 -17.8756 0.12768E-17 -17.8939 0.95887E+00 -0.0182 65 HSO4- 0.39979E-13 -13.3982 0.38337E-13 -13.4164 0.95892E+00 -0.0182 67 S2O3-2 0.25300E-16 -16.5969 0.22574E-16 -16.6464 0.89225E+00 -0.0495 Charge balance for all species = 0.8603E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.6423005E-10 -.1808619E-03 -.1822954E+00 0.0000 2 H2O 0.1000000E+01 0.5550842E+02 0.9999873E+06 0.0000 3 Cl- 0.1381031E-03 0.1381138E-03 0.4896483E+01 6.3324 4 SO4-- 0.7375790E-05 0.7398324E-05 0.7106851E+00 15.2391 5 HCO3- 0.6851245E-05 0.1307043E-04 0.7975101E+00 5.0279 6 HS- 0.9734266E-06 0.9741455E-06 0.3221650E-01 4.1805 7 H4SiO4 0.2734378E-08 0.9491973E-08 0.9123123E-03 -8.5631 8 Ca++ 0.3003375E-04 0.3041357E-04 0.1218898E+01 15.8489 9 Mg++ 0.6098504E-04 0.6316585E-04 0.1535667E+01 16.1564 10 Fe++ 0.6301965E-10 0.2165819E-08 0.1209529E-03 10.1707 11 Na+ 0.1606346E-03 0.1606537E-03 0.3693347E+01 6.3980 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3728924E-02 -.1808559E-03 -.3548068E-02 0.0000000E+00 2 H2O 0.5550729E+02 0.5550660E+02 0.6867814E-03 0.0000000E+00 3 Cl- 0.1381093E-03 0.1381093E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2863061E-04 0.7398081E-05 0.2123252E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1965118E-05 0.9741135E-06 -.2939232E-05 0.0000000E+00 7 H4SiO4 0.1088732E-02 0.9491661E-08 0.1088722E-02 0.0000000E+00 8 Ca++ 0.3041257E-04 0.3041257E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1696205E-02 0.6316378E-04 0.1633042E-02 0.0000000E+00 10 Fe++ 0.1607574E-03 0.2165748E-08 0.1607553E-03 0.0000000E+00 11 Na+ 0.1606485E-03 0.1606485E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4879E-18 Mass of aqueous solution: 0.999981E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1490000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.1391E-07 -7.857 0.5170E-05 -5.287 0.3151E-02 0.1666E-05 hematite 0.7578E-04 -4.120 0.1210E-01 -1.917 7.377 0.2294E-02 lizardite 0.5443E-03 -3.264 0.1508 -0.821 91.95 0.5795E-01 pyrite 0.9147E-05 -5.039 0.1097E-02 -2.960 0.6690 0.2190E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2555E-04 0.2555E-04 1.0000 -4.593 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.164048 g Volume = 0.060464 cm3 Porosity: 94.2937% V(tot) - V(min): 0.99914E+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: 0.1490000 g log = -0.8268 Original solution: 999.9993000 g Original solution / Rock added: 6711.40 (Water/Rock Ratio), log = 3.8268 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9993E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8470E-06 1.0005 0.2631E-07 0.2630E-07 CH4,gas 0.3227E-07 1.0008 0.1002E-08 0.1002E-08 H2,gas 0.2692E-04 1.0000 0.8358E-06 0.8357E-06 H2S,gas 0.1486E-06 0.9998 0.4613E-08 0.4614E-08 S2,gas 0.3822E-28 1.0000 0.1186E-29 0.1186E-29 CO,gas 0.2202E-15 1.0000 0.6836E-17 0.6836E-17 SO3,gas 0.1070E-47 1.0000 0.3323E-49 0.3323E-49 O2,gas 0.6713E-03 1.0000 0.2084E-04 0.2084E-04 SO2,gas 0.1248E-24 1.0000 0.3873E-26 0.3873E-26 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 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.39 -8.58 -2.860 0.11705E+05 -7.580 3 CH4,gas 3.97 -6.03 -10.00 -2.500 0.13641E+05 -8.999 4 H2,gas 9.42 2.34 -7.08 -4.045 0.96563E+04 -6.078 5 H2S,gas -6.90 -16.24 -9.34 -4.668 0.12737E+05 -8.336 6 S2,gas -6.24 -37.16 -30.93 -4.758 0.42192E+05 -29.926 7 CO,gas 5.11 -13.05 -18.17 -5.589 0.24782E+05 -17.165 8 SO3,gas 24.88 -25.60 -50.48 -12.620 0.68867E+05 -49.478 9 O2,gas 66.26 -4.68 -70.94 -47.293 0.96781E+05 -69.939 10 SO2,gas 4.15 -23.26 -27.41 -7.310 0.37398E+05 -26.412 11 HCl,gas 7.30 -14.09 -21.39 -10.696 0.29184E+05 -21.391 19 ankerite -0.28 -4.77 -4.49 -0.748 0.61234E+04 22 aragonite 2.03 0.46 -1.57 -0.524 0.21456E+04 23 brucite 16.44 16.16 -0.28 -0.056 0.38298E+03 24 calcite 1.87 0.46 -1.41 -0.471 0.19283E+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 0.14458E+04 37 dolomite,ordered 3.05 1.22 -1.83 -0.305 0.24934E+04 44 forsterite 28.69 23.75 -4.94 -0.705 0.67340E+04 55 magnesite 2.40 0.76 -1.64 -0.546 0.22333E+04 56 magnetite 28.64 28.17 -0.47 -0.038 0.63931E+03 59 magnesioferrite 36.36 34.16 -2.20 -0.180 0.30081E+04 70 pyrrhotite -3.74 -6.07 -2.33 -0.775 0.31732E+04 71 pyrrhotiteFe0.875 -6.07 -7.63 -1.57 -0.576 0.21358E+04 72 quartz -3.75 -8.56 -4.81 -1.605 0.65681E+04 77 siderite -1.76 -5.22 -3.46 -1.155 0.47268E+04 88 troilite-low -4.00 -6.07 -2.06 -0.688 0.28172E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 16.92 -2.74 -0.249 0.37388E+04 105 dolomite,disordered 4.07 1.22 -2.85 -0.475 0.38847E+04 106 ferrous-oxide 13.53 10.17 -3.36 -0.841 0.45890E+04 109 nesquehonite 5.00 0.76 -4.23 -0.706 0.57774E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1490000 g New total amount of reactant added: 0.1590000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4627E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1590000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3665981E-03 Osmotic coef. = 0.9859 True ionic strength = .4629592E-03 Chg. balance for total moles = 0.4627E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.59956E-10 -10.2222 0.57482E-10 -10.2405 0.95874E+00 -0.0183 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13811E-03 -3.8598 0.13238E-03 -3.8782 0.95852E+00 -0.0184 4 SO4-- 0.61643E-05 -5.2101 0.54923E-05 -5.2602 0.89098E+00 -0.0501 5 HCO3- 0.66087E-05 -5.1799 0.63347E-05 -5.1983 0.95854E+00 -0.0184 6 HS- 0.10660E-05 -5.9722 0.10218E-05 -5.9906 0.95852E+00 -0.0184 7 H4SiO4 0.20273E-08 -8.6931 0.20273E-08 -8.6931 0.10000E+01 0.0000 8 Ca++ 0.31080E-04 -4.5075 0.27687E-04 -4.5577 0.89083E+00 -0.0502 9 Mg++ 0.64918E-04 -4.1876 0.57826E-04 -4.2379 0.89075E+00 -0.0502 10 Fe++ 0.57343E-10 -10.2415 0.51080E-10 -10.2918 0.89077E+00 -0.0502 11 Na+ 0.16067E-03 -3.7941 0.15401E-03 -3.8125 0.95851E+00 -0.0184 12 HSiO3- 0.53115E-08 -8.2748 0.50912E-08 -8.2932 0.95852E+00 -0.0184 13 Ca(HSiO3)+ 0.15016E-11 -11.8234 0.14394E-11 -11.8418 0.95855E+00 -0.0184 14 Mg(HSiO3)+ 0.55770E-11 -11.2536 0.53458E-11 -11.2720 0.95855E+00 -0.0184 15 NaHSiO3,aq 0.52992E-10 -10.2758 0.52992E-10 -10.2758 0.10000E+01 0.0000 16 CH4,aq 0.15154E-11 -11.8195 0.15153E-11 -11.8195 0.99991E+00 0.0000 22 CO2,aq 0.79768E-09 -9.0982 0.79761E-09 -9.0982 0.99991E+00 0.0000 23 CO3-2 0.58618E-05 -5.2320 0.52225E-05 -5.2821 0.89094E+00 -0.0501 24 CaCO3,aq 0.30618E-06 -6.5140 0.30618E-06 -6.5140 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20333E-08 -8.6918 0.19491E-08 -8.7102 0.95855E+00 -0.0184 26 CaCl+ 0.19468E-08 -8.7107 0.18661E-08 -8.7291 0.95855E+00 -0.0184 27 CaCl2,aq 0.10955E-12 -12.9604 0.10955E-12 -12.9604 0.10000E+01 0.0000 28 CaOH+ 0.73612E-07 -7.1331 0.70561E-07 -7.1514 0.95855E+00 -0.0184 29 CaSO4,aq 0.19572E-07 -7.7084 0.19572E-07 -7.7084 0.10000E+01 0.0000 30 HCl,aq 0.14925E-14 -14.8261 0.14925E-14 -14.8261 0.10000E+01 0.0000 35 FeCl+ 0.48673E-14 -14.3127 0.46655E-14 -14.3311 0.95855E+00 -0.0184 38 FeO,aq 0.61030E-10 -10.2145 0.61030E-10 -10.2145 0.10000E+01 0.0000 39 FeOH+ 0.45107E-09 -9.3458 0.43237E-09 -9.3641 0.95855E+00 -0.0184 40 HFeO2- 0.17600E-08 -8.7545 0.16870E-08 -8.7729 0.95852E+00 -0.0184 41 FeO+ 0.21531E-15 -15.6669 0.20639E-15 -15.6853 0.95855E+00 -0.0184 43 FeO2- 0.69103E-11 -11.1605 0.66237E-11 -11.1789 0.95852E+00 -0.0184 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.70693E-09 -9.1506 0.70687E-09 -9.1507 0.99991E+00 0.0000 46 MgCO3,aq 0.28682E-06 -6.5424 0.28682E-06 -6.5424 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.41405E-08 -8.3829 0.39689E-08 -8.4013 0.95855E+00 -0.0184 48 MgCl+ 0.58395E-08 -8.2336 0.55975E-08 -8.2520 0.95855E+00 -0.0184 49 MgOH+ 0.21767E-05 -5.6622 0.20864E-05 -5.6806 0.95855E+00 -0.0184 50 NaCl,aq 0.33977E-08 -8.4688 0.33977E-08 -8.4688 0.10000E+01 0.0000 51 NaOH,aq 0.16802E-07 -7.7746 0.16802E-07 -7.7746 0.10000E+01 0.0000 53 OH- 0.18509E-03 -3.7326 0.17741E-03 -3.7510 0.95850E+00 -0.0184 56 H2S,aq 0.56835E-09 -9.2454 0.56830E-09 -9.2454 0.99991E+00 0.0000 57 S2-2 0.23954E-15 -15.6206 0.21341E-15 -15.6708 0.89094E+00 -0.0501 63 SO3-2 0.13330E-14 -14.8752 0.11880E-14 -14.9252 0.89124E+00 -0.0500 64 HSO3- 0.11295E-17 -17.9471 0.10826E-17 -17.9655 0.95852E+00 -0.0184 65 HSO4- 0.31144E-13 -13.5066 0.29854E-13 -13.5250 0.95857E+00 -0.0184 67 S2O3-2 0.21600E-16 -16.6656 0.19244E-16 -16.7157 0.89094E+00 -0.0501 Charge balance for all species = 0.8553E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5995627E-10 -.1938205E-03 -.1953567E+00 0.0000 2 H2O 0.1000000E+01 0.5550844E+02 0.9999873E+06 0.0000 3 Cl- 0.1381119E-03 0.1381231E-03 0.4896811E+01 6.3623 4 SO4-- 0.6164280E-05 0.6183675E-05 0.5940054E+00 15.2207 5 HCO3- 0.6608671E-05 0.1307045E-04 0.7975111E+00 5.0422 6 HS- 0.1066032E-05 0.1066777E-05 0.3527997E-01 4.2498 7 H4SiO4 0.2027308E-08 0.7398902E-08 0.7111385E-03 -8.6931 8 Ca++ 0.3108020E-04 0.3148355E-04 0.1261780E+01 15.9232 9 Mg++ 0.6491836E-04 0.6739184E-04 0.1638408E+01 16.2431 10 Fe++ 0.5734343E-10 0.2337885E-08 0.1305621E-03 10.1892 11 Na+ 0.1606725E-03 0.1606927E-03 0.3694242E+01 6.4280 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3980062E-02 -.1938139E-03 -.3786248E-02 0.0000000E+00 2 H2O 0.5550727E+02 0.5550654E+02 0.7329126E-03 0.0000000E+00 3 Cl- 0.1381184E-03 0.1381184E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2884041E-04 0.6183463E-05 0.2265695E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2097005E-05 0.1066741E-05 -.3163746E-05 0.0000000E+00 7 H4SiO4 0.1161801E-02 0.7398648E-08 0.1161794E-02 0.0000000E+00 8 Ca++ 0.3148247E-04 0.3148247E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1810045E-02 0.6738953E-04 0.1742655E-02 0.0000000E+00 10 Fe++ 0.1715465E-03 0.2337805E-08 0.1715442E-03 0.0000000E+00 11 Na+ 0.1606872E-03 0.1606872E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3253E-18 Mass of aqueous solution: 0.999980E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1590000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.1173E-07 -7.931 0.4360E-05 -5.361 0.2490E-02 0.1405E-05 hematite 0.8088E-04 -4.092 0.1292E-01 -1.889 7.379 0.2448E-02 lizardite 0.5809E-03 -3.236 0.1610 -0.793 91.95 0.6184E-01 pyrite 0.9747E-05 -5.011 0.1169E-02 -2.932 0.6680 0.2333E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2019E-04 0.2019E-04 1.0000 -4.695 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.175058 g Volume = 0.064522 cm3 Porosity: 93.9336% V(tot) - V(min): 0.99908E+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: 0.1590000 g log = -0.7986 Original solution: 999.9993000 g Original solution / Rock added: 6289.30 (Water/Rock Ratio), log = 3.7986 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9994E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7622E-06 1.0005 0.2367E-07 0.2366E-07 CH4,gas 0.4082E-07 1.0008 0.1268E-08 0.1267E-08 H2,gas 0.2932E-04 1.0000 0.9101E-06 0.9100E-06 H2S,gas 0.1518E-06 0.9998 0.4712E-08 0.4713E-08 S2,gas 0.3364E-28 1.0000 0.1044E-29 0.1044E-29 CO,gas 0.2158E-15 1.0000 0.6698E-17 0.6698E-17 SO3,gas 0.7779E-48 1.0000 0.2415E-49 0.2415E-49 O2,gas 0.5663E-03 1.0000 0.1758E-04 0.1758E-04 SO2,gas 0.9873E-25 1.0000 0.3065E-26 0.3065E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.44 -8.63 -2.875 0.11768E+05 -7.626 3 CH4,gas 3.97 -5.93 -9.90 -2.474 0.13502E+05 -8.897 4 H2,gas 9.42 2.38 -7.04 -4.023 0.96058E+04 -6.041 5 H2S,gas -6.90 -16.23 -9.33 -4.663 0.12724E+05 -8.327 6 S2,gas -6.24 -37.22 -30.98 -4.766 0.42267E+05 -29.981 7 CO,gas 5.11 -13.06 -18.17 -5.592 0.24795E+05 -17.174 8 SO3,gas 24.88 -25.74 -50.62 -12.654 0.69056E+05 -49.617 9 O2,gas 66.26 -4.76 -71.01 -47.342 0.96882E+05 -70.013 10 SO2,gas 4.15 -23.36 -27.51 -7.337 0.37536E+05 -26.514 11 HCl,gas 7.30 -14.12 -21.42 -10.711 0.29225E+05 -21.421 19 ankerite -0.28 -4.77 -4.49 -0.748 0.61219E+04 22 aragonite 2.03 0.48 -1.54 -0.515 0.21068E+04 23 brucite 16.44 16.24 -0.19 -0.039 0.26480E+03 24 calcite 1.87 0.48 -1.38 -0.462 0.18895E+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 0.14458E+04 37 dolomite,ordered 3.05 1.29 -1.76 -0.293 0.23989E+04 44 forsterite 28.69 23.79 -4.89 -0.699 0.66749E+04 55 magnesite 2.40 0.80 -1.60 -0.532 0.21777E+04 56 magnetite 28.64 28.19 -0.45 -0.037 0.61408E+03 59 magnesioferrite 36.36 34.24 -2.12 -0.173 0.28899E+04 70 pyrrhotite -3.74 -6.04 -2.30 -0.766 0.31354E+04 71 pyrrhotiteFe0.875 -6.07 -7.61 -1.54 -0.568 0.21074E+04 72 quartz -3.75 -8.69 -4.94 -1.648 0.67454E+04 77 siderite -1.76 -5.25 -3.49 -1.164 0.47641E+04 88 troilite-low -4.00 -6.04 -2.04 -0.679 0.27793E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.05 -2.61 -0.238 0.35651E+04 105 dolomite,disordered 4.07 1.29 -2.78 -0.463 0.37902E+04 106 ferrous-oxide 13.53 10.19 -3.35 -0.836 0.45637E+04 109 nesquehonite 5.00 0.80 -4.19 -0.699 0.57218E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1590000 g New total amount of reactant added: 0.1690000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4621E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1690000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3748407E-03 Osmotic coef. = 0.9852 True ionic strength = .4771574E-03 Chg. balance for total moles = 0.4621E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.56221E-10 -10.2501 0.53882E-10 -10.2686 0.95840E+00 -0.0185 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13812E-03 -3.8597 0.13234E-03 -3.8783 0.95817E+00 -0.0186 4 SO4-- 0.49536E-05 -5.3051 0.44073E-05 -5.3558 0.88971E+00 -0.0508 5 HCO3- 0.63809E-05 -5.1951 0.61142E-05 -5.2137 0.95820E+00 -0.0185 6 HS- 0.11645E-05 -5.9339 0.11158E-05 -5.9524 0.95818E+00 -0.0186 7 H4SiO4 0.15325E-08 -8.8146 0.15325E-08 -8.8146 0.10000E+01 0.0000 8 Ca++ 0.32127E-04 -4.4931 0.28578E-04 -4.5440 0.88955E+00 -0.0508 9 Mg++ 0.68838E-04 -4.1622 0.61229E-04 -4.2130 0.88946E+00 -0.0509 10 Fe++ 0.52865E-10 -10.2768 0.47023E-10 -10.3277 0.88948E+00 -0.0509 11 Na+ 0.16071E-03 -3.7940 0.15399E-03 -3.8125 0.95816E+00 -0.0186 12 HSiO3- 0.42850E-08 -8.3680 0.41058E-08 -8.3866 0.95817E+00 -0.0186 13 Ca(HSiO3)+ 0.12504E-11 -11.9029 0.11981E-11 -11.9215 0.95820E+00 -0.0185 14 Mg(HSiO3)+ 0.47640E-11 -11.3220 0.45649E-11 -11.3406 0.95820E+00 -0.0185 15 NaHSiO3,aq 0.42731E-10 -10.3693 0.42731E-10 -10.3693 0.10000E+01 0.0000 16 CH4,aq 0.19904E-11 -11.7011 0.19902E-11 -11.7011 0.99991E+00 0.0000 22 CO2,aq 0.72169E-09 -9.1416 0.72163E-09 -9.1417 0.99991E+00 0.0000 23 CO3-2 0.60444E-05 -5.2186 0.53775E-05 -5.2694 0.88966E+00 -0.0508 24 CaCO3,aq 0.32541E-06 -6.4876 0.32541E-06 -6.4876 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20265E-08 -8.6933 0.19418E-08 -8.7118 0.95820E+00 -0.0185 26 CaCl+ 0.20096E-08 -8.6969 0.19256E-08 -8.7154 0.95820E+00 -0.0185 27 CaCl2,aq 0.11301E-12 -12.9469 0.11301E-12 -12.9469 0.10000E+01 0.0000 28 CaOH+ 0.81087E-07 -7.0910 0.77698E-07 -7.1096 0.95820E+00 -0.0185 29 CaSO4,aq 0.16211E-07 -7.7902 0.16211E-07 -7.7902 0.10000E+01 0.0000 30 HCl,aq 0.13986E-14 -14.8543 0.13986E-14 -14.8543 0.10000E+01 0.0000 35 FeCl+ 0.44810E-14 -14.3486 0.42937E-14 -14.3672 0.95820E+00 -0.0185 38 FeO,aq 0.63940E-10 -10.1942 0.63940E-10 -10.1942 0.10000E+01 0.0000 39 FeOH+ 0.44315E-09 -9.3535 0.42462E-09 -9.3720 0.95820E+00 -0.0185 40 HFeO2- 0.19679E-08 -8.7060 0.18855E-08 -8.7246 0.95817E+00 -0.0186 41 FeO+ 0.20190E-15 -15.6949 0.19346E-15 -15.7134 0.95820E+00 -0.0185 43 FeO2- 0.73747E-11 -11.1323 0.70662E-11 -11.1508 0.95817E+00 -0.0186 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.77597E-09 -9.1102 0.77591E-09 -9.1102 0.99991E+00 0.0000 46 MgCO3,aq 0.31271E-06 -6.5049 0.31271E-06 -6.5049 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.42331E-08 -8.3733 0.40561E-08 -8.3919 0.95820E+00 -0.0185 48 MgCl+ 0.61835E-08 -8.2088 0.59251E-08 -8.2273 0.95820E+00 -0.0185 49 MgOH+ 0.24596E-05 -5.6091 0.23568E-05 -5.6277 0.95820E+00 -0.0185 50 NaCl,aq 0.33963E-08 -8.4690 0.33963E-08 -8.4690 0.10000E+01 0.0000 51 NaOH,aq 0.17923E-07 -7.7466 0.17923E-07 -7.7466 0.10000E+01 0.0000 53 OH- 0.19753E-03 -3.7044 0.18926E-03 -3.7229 0.95816E+00 -0.0186 56 H2S,aq 0.58175E-09 -9.2353 0.58170E-09 -9.2353 0.99991E+00 0.0000 57 S2-2 0.26058E-15 -15.5841 0.23183E-15 -15.6348 0.88966E+00 -0.0508 63 SO3-2 0.11758E-14 -14.9297 0.10464E-14 -14.9803 0.88997E+00 -0.0506 64 HSO3- 0.93290E-18 -18.0302 0.89388E-18 -18.0487 0.95817E+00 -0.0186 65 HSO4- 0.23435E-13 -13.6301 0.22456E-13 -13.6487 0.95823E+00 -0.0185 67 S2O3-2 0.17767E-16 -16.7504 0.15806E-16 -16.8012 0.88966E+00 -0.0508 Charge balance for all species = 0.8889E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5622135E-10 -.2067772E-03 -.2084160E+00 0.0000 2 H2O 0.1000000E+01 0.5550845E+02 0.9999873E+06 0.0000 3 Cl- 0.1381208E-03 0.1381324E-03 0.4897138E+01 6.3903 4 SO4-- 0.4953621E-05 0.4969638E-05 0.4773846E+00 15.1813 5 HCO3- 0.6380927E-05 0.1307047E-04 0.7975120E+00 5.0549 6 HS- 0.1164481E-05 0.1165258E-05 0.3853686E-01 4.3161 7 H4SiO4 0.1532538E-08 0.5866331E-08 0.5638368E-03 -8.8146 8 Ca++ 0.3212678E-04 0.3255353E-04 0.1304662E+01 15.9931 9 Mg++ 0.6883759E-04 0.7162034E-04 0.1741209E+01 16.3241 10 Fe++ 0.5286513E-10 0.2536710E-08 0.1416656E-03 10.2094 11 Na+ 0.1607104E-03 0.1607317E-03 0.3695138E+01 6.4560 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4231201E-02 -.2067698E-03 -.4024431E-02 0.0000000E+00 2 H2O 0.5550725E+02 0.5550647E+02 0.7790483E-03 0.0000000E+00 3 Cl- 0.1381274E-03 0.1381274E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2905022E-04 0.4969460E-05 0.2408076E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2228892E-05 0.1165216E-05 -.3394108E-05 0.0000000E+00 7 H4SiO4 0.1234870E-02 0.5866122E-08 0.1234864E-02 0.0000000E+00 8 Ca++ 0.3255237E-04 0.3255237E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1923884E-02 0.7161779E-04 0.1852266E-02 0.0000000E+00 10 Fe++ 0.1823356E-03 0.2536619E-08 0.1823331E-03 0.0000000E+00 11 Na+ 0.1607260E-03 0.1607260E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3253E-18 Mass of aqueous solution: 0.999978E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1690000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.1011E-07 -7.995 0.3757E-05 -5.425 0.2019E-02 0.1211E-05 hematite 0.8598E-04 -4.066 0.1373E-01 -1.862 7.380 0.2603E-02 lizardite 0.6174E-03 -3.209 0.1711 -0.767 91.95 0.6573E-01 pyrite 0.1034E-04 -4.985 0.1241E-02 -2.906 0.6670 0.2476E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1637E-04 0.1637E-04 1.0000 -4.786 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.186068 g Volume = 0.068580 cm3 Porosity: 93.5762% V(tot) - V(min): 0.99902E+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: 0.1690000 g log = -0.7721 Original solution: 999.9993000 g Original solution / Rock added: 5917.16 (Water/Rock Ratio), log = 3.7721 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9995E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6897E-06 1.0005 0.2142E-07 0.2141E-07 CH4,gas 0.5361E-07 1.0008 0.1665E-08 0.1664E-08 H2,gas 0.3218E-04 1.0000 0.9989E-06 0.9989E-06 H2S,gas 0.1554E-06 0.9998 0.4823E-08 0.4824E-08 S2,gas 0.2925E-28 1.0000 0.9080E-30 0.9080E-30 CO,gas 0.2143E-15 1.0000 0.6652E-17 0.6652E-17 SO3,gas 0.5485E-48 1.0000 0.1703E-49 0.1703E-49 O2,gas 0.4700E-03 1.0000 0.1459E-04 0.1459E-04 SO2,gas 0.7642E-25 1.0000 0.2372E-26 0.2372E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.48 -8.67 -2.890 0.11827E+05 -7.669 3 CH4,gas 3.97 -5.81 -9.78 -2.445 0.13341E+05 -8.778 4 H2,gas 9.42 2.42 -7.00 -4.000 0.95506E+04 -6.000 5 H2S,gas -6.90 -16.22 -9.32 -4.658 0.12711E+05 -8.317 6 S2,gas -6.24 -37.28 -31.04 -4.776 0.42350E+05 -30.042 7 CO,gas 5.11 -13.06 -18.18 -5.593 0.24799E+05 -17.177 8 SO3,gas 24.88 -25.89 -50.77 -12.692 0.69263E+05 -49.769 9 O2,gas 66.26 -4.84 -71.09 -47.396 0.96992E+05 -70.094 10 SO2,gas 4.15 -23.47 -27.62 -7.367 0.37688E+05 -26.625 11 HCl,gas 7.30 -14.15 -21.45 -10.725 0.29263E+05 -21.450 19 ankerite -0.28 -4.76 -4.48 -0.747 0.61175E+04 22 aragonite 2.03 0.51 -1.52 -0.506 0.20707E+04 23 brucite 16.44 16.32 -0.11 -0.023 0.15428E+03 24 calcite 1.87 0.51 -1.36 -0.453 0.18534E+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 0.14458E+04 37 dolomite,ordered 3.05 1.35 -1.69 -0.282 0.23116E+04 44 forsterite 28.69 23.83 -4.85 -0.693 0.66197E+04 55 magnesite 2.40 0.84 -1.56 -0.520 0.21265E+04 56 magnetite 28.64 28.21 -0.43 -0.035 0.58648E+03 59 magnesioferrite 36.36 34.32 -2.04 -0.166 0.27794E+04 70 pyrrhotite -3.74 -6.01 -2.27 -0.756 0.30940E+04 71 pyrrhotiteFe0.875 -6.07 -7.59 -1.52 -0.560 0.20763E+04 77 siderite -1.76 -5.27 -3.52 -1.172 0.47958E+04 88 troilite-low -4.00 -6.01 -2.01 -0.669 0.27379E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.17 -2.49 -0.227 0.34033E+04 105 dolomite,disordered 4.07 1.35 -2.71 -0.452 0.37029E+04 106 ferrous-oxide 13.53 10.21 -3.32 -0.831 0.45361E+04 109 nesquehonite 5.00 0.84 -4.16 -0.693 0.56706E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1690000 g New total amount of reactant added: 0.1790000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4616E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1790000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3830929E-03 Osmotic coef. = 0.9845 True ionic strength = .4913166E-03 Chg. balance for total moles = 0.4616E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.52931E-10 -10.2763 0.50711E-10 -10.2949 0.95806E+00 -0.0186 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13813E-03 -3.8597 0.13231E-03 -3.8784 0.95783E+00 -0.0187 4 SO4-- 0.37439E-05 -5.4267 0.33263E-05 -5.4780 0.88845E+00 -0.0514 5 HCO3- 0.61668E-05 -5.2099 0.59069E-05 -5.2286 0.95786E+00 -0.0187 6 HS- 0.12714E-05 -5.8957 0.12178E-05 -5.9144 0.95784E+00 -0.0187 7 H4SiO4 0.11786E-08 -8.9286 0.11786E-08 -8.9286 0.10000E+01 0.0000 8 Ca++ 0.33173E-04 -4.4792 0.29468E-04 -4.5307 0.88829E+00 -0.0514 9 Mg++ 0.72742E-04 -4.1382 0.64610E-04 -4.1897 0.88821E+00 -0.0515 10 Fe++ 0.49478E-10 -10.3056 0.43948E-10 -10.3571 0.88822E+00 -0.0515 11 Na+ 0.16075E-03 -3.7939 0.15397E-03 -3.8126 0.95782E+00 -0.0187 12 HSiO3- 0.35027E-08 -8.4556 0.33550E-08 -8.4743 0.95783E+00 -0.0187 13 Ca(HSiO3)+ 0.10539E-11 -11.9772 0.10095E-11 -11.9959 0.95786E+00 -0.0187 14 Mg(HSiO3)+ 0.41092E-11 -11.3862 0.39361E-11 -11.4049 0.95786E+00 -0.0187 15 NaHSiO3,aq 0.34912E-10 -10.4570 0.34912E-10 -10.4570 0.10000E+01 0.0000 16 CH4,aq 0.27808E-11 -11.5558 0.27805E-11 -11.5559 0.99991E+00 0.0000 22 CO2,aq 0.65619E-09 -9.1830 0.65613E-09 -9.1830 0.99991E+00 0.0000 23 CO3-2 0.62135E-05 -5.2067 0.55201E-05 -5.2580 0.88841E+00 -0.0514 24 CaCO3,aq 0.34444E-06 -6.4629 0.34444E-06 -6.4629 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20194E-08 -8.6948 0.19343E-08 -8.7135 0.95786E+00 -0.0187 26 CaCl+ 0.20722E-08 -8.6836 0.19849E-08 -8.7023 0.95786E+00 -0.0187 27 CaCl2,aq 0.11646E-12 -12.9338 0.11646E-12 -12.9338 0.10000E+01 0.0000 28 CaOH+ 0.88871E-07 -7.0512 0.85126E-07 -7.0699 0.95786E+00 -0.0187 29 CaSO4,aq 0.12616E-07 -7.8991 0.12616E-07 -7.8991 0.10000E+01 0.0000 30 HCl,aq 0.13159E-14 -14.8808 0.13159E-14 -14.8808 0.10000E+01 0.0000 35 FeCl+ 0.41882E-14 -14.3780 0.40117E-14 -14.3967 0.95786E+00 -0.0187 38 FeO,aq 0.67468E-10 -10.1709 0.67468E-10 -10.1709 0.10000E+01 0.0000 39 FeOH+ 0.44023E-09 -9.3563 0.42168E-09 -9.3750 0.95786E+00 -0.0187 40 HFeO2- 0.22071E-08 -8.6562 0.21140E-08 -8.6749 0.95783E+00 -0.0187 41 FeO+ 0.19008E-15 -15.7211 0.18207E-15 -15.7398 0.95786E+00 -0.0187 43 FeO2- 0.78387E-11 -11.1058 0.75082E-11 -11.1245 0.95783E+00 -0.0187 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.86395E-09 -9.0635 0.86387E-09 -9.0636 0.99991E+00 0.0000 46 MgCO3,aq 0.33873E-06 -6.4701 0.33873E-06 -6.4701 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.43170E-08 -8.3648 0.41351E-08 -8.3835 0.95786E+00 -0.0187 48 MgCl+ 0.65255E-08 -8.1854 0.62505E-08 -8.2041 0.95786E+00 -0.0187 49 MgOH+ 0.27588E-05 -5.5593 0.26425E-05 -5.5780 0.95786E+00 -0.0187 50 NaCl,aq 0.33949E-08 -8.4692 0.33949E-08 -8.4692 0.10000E+01 0.0000 51 NaOH,aq 0.19041E-07 -7.7203 0.19041E-07 -7.7203 0.10000E+01 0.0000 53 OH- 0.20995E-03 -3.6779 0.20110E-03 -3.6966 0.95782E+00 -0.0187 56 H2S,aq 0.59758E-09 -9.2236 0.59753E-09 -9.2236 0.99991E+00 0.0000 57 S2-2 0.27921E-15 -15.5541 0.24805E-15 -15.6055 0.88841E+00 -0.0514 63 SO3-2 0.98940E-15 -15.0046 0.87930E-15 -15.0559 0.88873E+00 -0.0512 64 HSO3- 0.73804E-18 -18.1319 0.70692E-18 -18.1506 0.95783E+00 -0.0187 65 HSO4- 0.16652E-13 -13.7785 0.15951E-13 -13.7972 0.95789E+00 -0.0187 67 S2O3-2 0.13793E-16 -16.8603 0.12254E-16 -16.9117 0.88841E+00 -0.0514 Charge balance for all species = 0.9082E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5293060E-10 -.2197277E-03 -.2214692E+00 0.0000 2 H2O 0.1000000E+01 0.5550846E+02 0.9999872E+06 0.0000 3 Cl- 0.1381297E-03 0.1381416E-03 0.4897465E+01 6.4165 4 SO4-- 0.3743947E-05 0.3756345E-05 0.3608353E+00 15.1118 5 HCO3- 0.6166810E-05 0.1307049E-04 0.7975129E+00 5.0663 6 HS- 0.1271431E-05 0.1272246E-05 0.4207511E-01 4.3805 7 H4SiO4 0.1178568E-08 0.4721313E-08 0.4537844E-03 -8.9286 8 Ca++ 0.3317350E-04 0.3362352E-04 0.1347544E+01 16.0591 9 Mg++ 0.7274241E-04 0.7585076E-04 0.1844057E+01 16.4001 10 Fe++ 0.4947798E-10 0.2773593E-08 0.1548946E-03 10.2327 11 Na+ 0.1607482E-03 0.1607707E-03 0.3696033E+01 6.4823 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4482339E-02 -.2197196E-03 -.4262620E-02 0.0000000E+00 2 H2O 0.5550723E+02 0.5550640E+02 0.8251917E-03 0.0000000E+00 3 Cl- 0.1381365E-03 0.1381365E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2926003E-04 0.3756205E-05 0.2550382E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2360780E-05 0.1272199E-05 -.3632978E-05 0.0000000E+00 7 H4SiO4 0.1307939E-02 0.4721138E-08 0.1307935E-02 0.0000000E+00 8 Ca++ 0.3362227E-04 0.3362227E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2037723E-02 0.7584794E-04 0.1961875E-02 0.0000000E+00 10 Fe++ 0.1931247E-03 0.2773490E-08 0.1931219E-03 0.0000000E+00 11 Na+ 0.1607647E-03 0.1607647E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999977E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1790000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8922E-08 -8.050 0.3317E-05 -5.479 0.1683E-02 0.1069E-05 hematite 0.9108E-04 -4.041 0.1455E-01 -1.837 7.381 0.2757E-02 lizardite 0.6540E-03 -3.184 0.1812 -0.742 91.95 0.6962E-01 pyrite 0.1094E-04 -4.961 0.1312E-02 -2.882 0.6657 0.2618E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1364E-04 0.1364E-04 1.0000 -4.865 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.197078 g Volume = 0.072638 cm3 Porosity: 93.2215% V(tot) - V(min): 0.99896E+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: 0.1790000 g log = -0.7471 Original solution: 999.9993000 g Original solution / Rock added: 5586.59 (Water/Rock Ratio), log = 3.7471 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6271E-06 1.0005 0.1947E-07 0.1946E-07 CH4,gas 0.7491E-07 1.0008 0.2327E-08 0.2325E-08 H2,gas 0.3583E-04 1.0000 0.1112E-05 0.1112E-05 H2S,gas 0.1597E-06 0.9998 0.4955E-08 0.4956E-08 S2,gas 0.2490E-28 1.0000 0.7729E-30 0.7729E-30 CO,gas 0.2170E-15 1.0000 0.6733E-17 0.6733E-17 SO3,gas 0.3667E-48 1.0000 0.1138E-49 0.1138E-49 O2,gas 0.3792E-03 1.0000 0.1177E-04 0.1177E-04 SO2,gas 0.5688E-25 1.0000 0.1765E-26 0.1765E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.24235E-10 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.52 -8.71 -2.904 0.11884E+05 -7.711 3 CH4,gas 3.97 -5.67 -9.63 -2.408 0.13143E+05 -8.633 4 H2,gas 9.42 2.46 -6.95 -3.974 0.94870E+04 -5.954 5 H2S,gas -6.90 -16.21 -9.30 -4.652 0.12695E+05 -8.305 6 S2,gas -6.24 -37.35 -31.11 -4.786 0.42445E+05 -30.112 7 CO,gas 5.11 -13.06 -18.17 -5.591 0.24791E+05 -17.172 8 SO3,gas 24.88 -26.07 -50.94 -12.736 0.69502E+05 -49.944 9 O2,gas 66.26 -4.93 -71.19 -47.458 0.97120E+05 -70.187 10 SO2,gas 4.15 -23.60 -27.75 -7.401 0.37863E+05 -26.753 11 HCl,gas 7.30 -14.17 -21.48 -10.738 0.29299E+05 -21.476 19 ankerite -0.28 -4.76 -4.48 -0.746 0.61084E+04 22 aragonite 2.03 0.54 -1.49 -0.498 0.20370E+04 23 brucite 16.44 16.40 -0.04 -0.007 0.50542E+02 24 calcite 1.87 0.54 -1.33 -0.445 0.18197E+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 0.14458E+04 37 dolomite,ordered 3.05 1.41 -1.63 -0.272 0.22306E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65678E+04 55 magnesite 2.40 0.88 -1.52 -0.508 0.20791E+04 56 magnetite 28.64 28.23 -0.41 -0.033 0.55466E+03 59 magnesioferrite 36.36 34.40 -1.96 -0.160 0.26757E+04 63 periclase 21.39 16.40 -4.99 -1.247 0.68027E+04 70 pyrrhotite -3.74 -5.98 -2.23 -0.744 0.30463E+04 71 pyrrhotiteFe0.875 -6.07 -7.56 -1.50 -0.550 0.20404E+04 77 siderite -1.76 -5.29 -3.53 -1.178 0.48204E+04 88 troilite-low -4.00 -5.98 -1.97 -0.657 0.26902E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.28 -2.38 -0.217 0.32522E+04 105 dolomite,disordered 4.07 1.41 -2.65 -0.442 0.36219E+04 106 ferrous-oxide 13.53 10.23 -3.30 -0.825 0.45043E+04 109 nesquehonite 5.00 0.88 -4.12 -0.687 0.56233E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1790000 g New total amount of reactant added: 0.1890000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4611E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1890000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3913579E-03 Osmotic coef. = 0.9836 True ionic strength = .5054384E-03 Chg. balance for total moles = 0.4611E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50011E-10 -10.3009 0.47897E-10 -10.3197 0.95774E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13814E-03 -3.8597 0.13227E-03 -3.8785 0.95750E+00 -0.0189 4 SO4-- 0.25356E-05 -5.5959 0.22497E-05 -5.6479 0.88723E+00 -0.0520 5 HCO3- 0.59653E-05 -5.2244 0.57119E-05 -5.2432 0.95752E+00 -0.0189 6 HS- 0.13927E-05 -5.8561 0.13335E-05 -5.8750 0.95750E+00 -0.0189 7 H4SiO4 0.92034E-09 -9.0361 0.92034E-09 -9.0361 0.10000E+01 0.0000 8 Ca++ 0.34220E-04 -4.4657 0.30355E-04 -4.5178 0.88706E+00 -0.0520 9 Mg++ 0.76633E-04 -4.1156 0.67971E-04 -4.1677 0.88697E+00 -0.0521 10 Fe++ 0.47282E-10 -10.3253 0.41938E-10 -10.3774 0.88699E+00 -0.0521 11 Na+ 0.16079E-03 -3.7938 0.15395E-03 -3.8126 0.95749E+00 -0.0189 12 HSiO3- 0.28969E-08 -8.5381 0.27738E-08 -8.5569 0.95750E+00 -0.0189 13 Ca(HSiO3)+ 0.89791E-12 -12.0468 0.85977E-12 -12.0656 0.95753E+00 -0.0188 14 Mg(HSiO3)+ 0.35754E-11 -11.4467 0.34235E-11 -11.4655 0.95753E+00 -0.0188 15 NaHSiO3,aq 0.28861E-10 -10.5397 0.28861E-10 -10.5397 0.10000E+01 0.0000 16 CH4,aq 0.43536E-11 -11.3612 0.43532E-11 -11.3612 0.99991E+00 0.0000 22 CO2,aq 0.59932E-09 -9.2223 0.59927E-09 -9.2224 0.99991E+00 0.0000 23 CO3-2 0.63701E-05 -5.1959 0.56515E-05 -5.2478 0.88718E+00 -0.0520 24 CaCO3,aq 0.36326E-06 -6.4398 0.36326E-06 -6.4398 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20123E-08 -8.6963 0.19268E-08 -8.7152 0.95753E+00 -0.0188 26 CaCl+ 0.21348E-08 -8.6706 0.20441E-08 -8.6895 0.95753E+00 -0.0188 27 CaCl2,aq 0.11990E-12 -12.9212 0.11990E-12 -12.9212 0.10000E+01 0.0000 28 CaOH+ 0.96960E-07 -7.0134 0.92842E-07 -7.0323 0.95753E+00 -0.0188 29 CaSO4,aq 0.87894E-08 -8.0560 0.87894E-08 -8.0560 0.10000E+01 0.0000 30 HCl,aq 0.12425E-14 -14.9057 0.12425E-14 -14.9057 0.10000E+01 0.0000 35 FeCl+ 0.39970E-14 -14.3983 0.38272E-14 -14.4171 0.95753E+00 -0.0188 38 FeO,aq 0.72169E-10 -10.1416 0.72169E-10 -10.1416 0.10000E+01 0.0000 39 FeOH+ 0.44493E-09 -9.3517 0.42603E-09 -9.3706 0.95753E+00 -0.0188 40 HFeO2- 0.25004E-08 -8.6020 0.23941E-08 -8.6208 0.95750E+00 -0.0189 41 FeO+ 0.17960E-15 -15.7457 0.17197E-15 -15.7645 0.95753E+00 -0.0188 43 FeO2- 0.83021E-11 -11.0808 0.79492E-11 -11.0997 0.95750E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.98856E-09 -9.0050 0.98846E-09 -9.0050 0.99991E+00 0.0000 46 MgCO3,aq 0.36483E-06 -6.4379 0.36483E-06 -6.4379 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.43931E-08 -8.3572 0.42065E-08 -8.3761 0.95753E+00 -0.0188 48 MgCl+ 0.68653E-08 -8.1633 0.65738E-08 -8.1822 0.95753E+00 -0.0188 49 MgOH+ 0.30738E-05 -5.5123 0.29433E-05 -5.5312 0.95753E+00 -0.0188 50 NaCl,aq 0.33935E-08 -8.4693 0.33935E-08 -8.4693 0.10000E+01 0.0000 51 NaOH,aq 0.20157E-07 -7.6956 0.20157E-07 -7.6956 0.10000E+01 0.0000 53 OH- 0.22237E-03 -3.6529 0.21291E-03 -3.6718 0.95748E+00 -0.0189 56 H2S,aq 0.61805E-09 -9.2090 0.61800E-09 -9.2090 0.99991E+00 0.0000 57 S2-2 0.29299E-15 -15.5331 0.25993E-15 -15.5851 0.88718E+00 -0.0520 63 SO3-2 0.76672E-15 -15.1154 0.68047E-15 -15.1672 0.88751E+00 -0.0518 64 HSO3- 0.53965E-18 -18.2679 0.51671E-18 -18.2868 0.95750E+00 -0.0189 65 HSO4- 0.10641E-13 -13.9730 0.10189E-13 -13.9919 0.95755E+00 -0.0188 67 S2O3-2 0.96618E-17 -17.0149 0.85718E-17 -17.0669 0.88718E+00 -0.0520 Charge balance for all species = 0.9403E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5001093E-10 -.2326651E-03 -.2345090E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999872E+06 0.0000 3 Cl- 0.1381385E-03 0.1381509E-03 0.4897793E+01 6.4411 4 SO4-- 0.2535635E-05 0.2544174E-05 0.2443939E+00 14.9915 5 HCO3- 0.5965282E-05 0.1307050E-04 0.7975139E+00 5.0765 6 HS- 0.1392719E-05 0.1393587E-05 0.4608803E-01 4.4447 7 H4SiO4 0.9203409E-09 0.3850591E-08 0.3700957E-03 -9.0361 8 Ca++ 0.3422036E-04 0.3469351E-04 0.1390426E+01 16.1216 9 Mg++ 0.7663288E-04 0.8008280E-04 0.1946944E+01 16.4717 10 Fe++ 0.4728152E-10 0.3074628E-08 0.1717062E-03 10.2620 11 Na+ 0.1607861E-03 0.1608097E-03 0.3696928E+01 6.5071 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4733478E-02 -.2326561E-03 -.4500822E-02 0.0000000E+00 2 H2O 0.5550721E+02 0.5550634E+02 0.8713491E-03 0.0000000E+00 3 Cl- 0.1381456E-03 0.1381456E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2946984E-04 0.2544076E-05 0.2692576E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2492667E-05 0.1393533E-05 -.3886200E-05 0.0000000E+00 7 H4SiO4 0.1381009E-02 0.3850443E-08 0.1381005E-02 0.0000000E+00 8 Ca++ 0.3469217E-04 0.3469217E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2151562E-02 0.8007971E-04 0.2071483E-02 0.0000000E+00 10 Fe++ 0.2039138E-03 0.3074509E-08 0.2039107E-03 0.0000000E+00 11 Na+ 0.1608035E-03 0.1608035E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999976E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1890000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8139E-08 -8.089 0.3025E-05 -5.519 0.1454E-02 0.9750E-06 hematite 0.9618E-04 -4.017 0.1536E-01 -1.814 7.382 0.2911E-02 lizardite 0.6905E-03 -3.161 0.1913 -0.718 91.95 0.7351E-01 pyrite 0.1152E-04 -4.939 0.1382E-02 -2.859 0.6642 0.2758E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1179E-04 0.1179E-04 1.0000 -4.929 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.208087 g Volume = 0.076696 cm3 Porosity: 92.8695% V(tot) - V(min): 0.99890E+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: 0.1890000 g log = -0.7235 Original solution: 999.9993000 g Original solution / Rock added: 5291.00 (Water/Rock Ratio), log = 3.7235 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9997E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5728E-06 1.0005 0.1779E-07 0.1778E-07 CH4,gas 0.1173E-06 1.0008 0.3643E-08 0.3640E-08 H2,gas 0.4101E-04 1.0000 0.1273E-05 0.1273E-05 H2S,gas 0.1652E-06 0.9998 0.5124E-08 0.5125E-08 S2,gas 0.2035E-28 1.0000 0.6315E-30 0.6315E-30 CO,gas 0.2268E-15 1.0000 0.7037E-17 0.7037E-17 SO3,gas 0.2213E-48 1.0000 0.6867E-50 0.6867E-50 O2,gas 0.2897E-03 1.0000 0.8989E-05 0.8989E-05 SO2,gas 0.3927E-25 1.0000 0.1219E-26 0.1219E-26 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 23 brucite 16.44 16.47 0.03 0.007 -0.47147E+02 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 -15.56 -8.75 -2.917 0.11937E+05 -7.750 3 CH4,gas 3.97 -5.47 -9.44 -2.360 0.12877E+05 -8.439 4 H2,gas 9.42 2.52 -6.90 -3.940 0.94072E+04 -5.895 5 H2S,gas -6.90 -16.19 -9.29 -4.645 0.12675E+05 -8.290 6 S2,gas -6.24 -37.44 -31.20 -4.800 0.42565E+05 -30.200 7 CO,gas 5.11 -13.04 -18.15 -5.585 0.24765E+05 -17.153 8 SO3,gas 24.88 -26.29 -51.16 -12.791 0.69801E+05 -50.163 9 O2,gas 66.26 -5.05 -71.30 -47.536 0.97279E+05 -70.304 10 SO2,gas 4.15 -23.76 -27.91 -7.444 0.38083E+05 -26.914 11 HCl,gas 7.30 -14.20 -21.50 -10.750 0.29333E+05 -21.501 19 ankerite -0.28 -4.74 -4.46 -0.744 0.60907E+04 22 aragonite 2.03 0.56 -1.47 -0.490 0.20055E+04 24 calcite 1.87 0.56 -1.31 -0.437 0.17882E+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 0.14458E+04 37 dolomite,ordered 3.05 1.47 -1.58 -0.263 0.21551E+04 44 forsterite 28.69 23.91 -4.78 -0.683 0.65190E+04 55 magnesite 2.40 0.91 -1.49 -0.497 0.20351E+04 56 magnetite 28.64 28.26 -0.38 -0.031 0.51475E+03 59 magnesioferrite 36.36 34.47 -1.89 -0.154 0.25780E+04 63 periclase 21.39 16.47 -4.91 -1.229 0.67050E+04 70 pyrrhotite -3.74 -5.93 -2.19 -0.730 0.29864E+04 71 pyrrhotiteFe0.875 -6.07 -7.53 -1.46 -0.538 0.19954E+04 77 siderite -1.76 -5.30 -3.54 -1.181 0.48342E+04 88 troilite-low -4.00 -5.93 -1.93 -0.643 0.26303E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.38 -2.28 -0.207 0.31106E+04 105 dolomite,disordered 4.07 1.47 -2.60 -0.433 0.35464E+04 106 ferrous-oxide 13.53 10.26 -3.27 -0.818 0.44644E+04 109 nesquehonite 5.00 0.91 -4.09 -0.682 0.55793E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1890000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3858793E-03 Osmotic coef. = 0.9842 True ionic strength = .4975854E-03 Chg. balance for total moles = 0.4611E-16 Max. difference allowed = 0.1381E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.51180E-10 -10.2909 0.49026E-10 -10.3096 0.95792E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13814E-03 -3.8597 0.13229E-03 -3.8785 0.95768E+00 -0.0188 4 SO4-- 0.25336E-05 -5.5963 0.22496E-05 -5.6479 0.88791E+00 -0.0516 5 HCO3- 0.60477E-05 -5.2184 0.57920E-05 -5.2372 0.95771E+00 -0.0188 6 HS- 0.13562E-05 -5.8677 0.12988E-05 -5.8865 0.95769E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.34226E-04 -4.4656 0.30383E-04 -4.5174 0.88774E+00 -0.0517 9 Mg++ 0.74089E-04 -4.1302 0.65765E-04 -4.1820 0.88765E+00 -0.0518 10 Fe++ 0.49192E-10 -10.3081 0.43666E-10 -10.3599 0.88767E+00 -0.0517 11 Na+ 0.16079E-03 -3.7938 0.15398E-03 -3.8125 0.95767E+00 -0.0188 12 HSiO3- 0.31884E-08 -8.4964 0.30535E-08 -8.5152 0.95768E+00 -0.0188 13 Ca(HSiO3)+ 0.98916E-12 -12.0047 0.94733E-12 -12.0235 0.95771E+00 -0.0188 14 Mg(HSiO3)+ 0.38074E-11 -11.4194 0.36464E-11 -11.4381 0.95771E+00 -0.0188 15 NaHSiO3,aq 0.31777E-10 -10.4979 0.31777E-10 -10.4979 0.10000E+01 0.0000 16 CH4,aq 0.42998E-11 -11.3665 0.42995E-11 -11.3666 0.99991E+00 0.0000 22 CO2,aq 0.62204E-09 -9.2062 0.62199E-09 -9.2062 0.99991E+00 0.0000 23 CO3-2 0.63059E-05 -5.2003 0.55987E-05 -5.2519 0.88786E+00 -0.0517 24 CaCO3,aq 0.36020E-06 -6.4435 0.36020E-06 -6.4435 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20420E-08 -8.6900 0.19556E-08 -8.7087 0.95771E+00 -0.0188 26 CaCl+ 0.21368E-08 -8.6702 0.20464E-08 -8.6890 0.95771E+00 -0.0188 27 CaCl2,aq 0.12006E-12 -12.9206 0.12006E-12 -12.9206 0.10000E+01 0.0000 28 CaOH+ 0.94797E-07 -7.0232 0.90788E-07 -7.0420 0.95771E+00 -0.0188 29 CaSO4,aq 0.87970E-08 -8.0557 0.87970E-08 -8.0557 0.10000E+01 0.0000 30 HCl,aq 0.12721E-14 -14.8955 0.12721E-14 -14.8955 0.10000E+01 0.0000 35 FeCl+ 0.41617E-14 -14.3807 0.39857E-14 -14.3995 0.95771E+00 -0.0188 38 FeO,aq 0.71723E-10 -10.1443 0.71723E-10 -10.1443 0.10000E+01 0.0000 39 FeOH+ 0.45251E-09 -9.3444 0.43338E-09 -9.3631 0.95771E+00 -0.0188 40 HFeO2- 0.24273E-08 -8.6149 0.23246E-08 -8.6337 0.95768E+00 -0.0188 41 FeO+ 0.18380E-15 -15.7357 0.17602E-15 -15.7544 0.95771E+00 -0.0188 43 FeO2- 0.81094E-11 -11.0910 0.77662E-11 -11.1098 0.95768E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.97636E-09 -9.0104 0.97628E-09 -9.0104 0.99991E+00 0.0000 46 MgCO3,aq 0.34969E-06 -6.4563 0.34969E-06 -6.4563 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.43093E-08 -8.3656 0.41271E-08 -8.3844 0.95771E+00 -0.0188 48 MgCl+ 0.66426E-08 -8.1777 0.63617E-08 -8.1964 0.95771E+00 -0.0188 49 MgOH+ 0.29051E-05 -5.5368 0.27822E-05 -5.5556 0.95771E+00 -0.0188 50 NaCl,aq 0.33949E-08 -8.4692 0.33949E-08 -8.4692 0.10000E+01 0.0000 51 NaOH,aq 0.19697E-07 -7.7056 0.19697E-07 -7.7056 0.10000E+01 0.0000 53 OH- 0.21720E-03 -3.6631 0.20801E-03 -3.6819 0.95767E+00 -0.0188 56 H2S,aq 0.61614E-09 -9.2103 0.61608E-09 -9.2104 0.99991E+00 0.0000 57 S2-2 0.28118E-15 -15.5510 0.24965E-15 -15.6027 0.88786E+00 -0.0517 63 SO3-2 0.75665E-15 -15.1211 0.67204E-15 -15.1726 0.88818E+00 -0.0515 64 HSO3- 0.54542E-18 -18.2633 0.52234E-18 -18.2820 0.95768E+00 -0.0188 65 HSO4- 0.10889E-13 -13.9630 0.10429E-13 -13.9818 0.95774E+00 -0.0188 67 S2O3-2 0.96240E-17 -17.0166 0.85448E-17 -17.0683 0.88786E+00 -0.0517 Charge balance for all species = 0.8924E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5117977E-10 -.2272496E-03 -.2290506E+00 0.0000 2 H2O 0.1000000E+01 0.5550847E+02 0.9999873E+06 0.0000 3 Cl- 0.1381387E-03 0.1381509E-03 0.4897793E+01 6.4311 4 SO4-- 0.2533558E-05 0.2542108E-05 0.2441954E+00 14.9712 5 HCO3- 0.6047750E-05 0.1307050E-04 0.7975140E+00 5.0724 6 HS- 0.1356176E-05 0.1357040E-05 0.4487937E-01 4.4231 7 H4SiO4 0.1037015E-08 0.4261983E-08 0.4096363E-03 -8.9842 8 Ca++ 0.3422554E-04 0.3469351E-04 0.1390426E+01 16.1018 9 Mg++ 0.7408905E-04 0.7735476E-04 0.1880622E+01 16.4371 10 Fe++ 0.4919193E-10 0.3010333E-08 0.1681156E-03 10.2593 11 Na+ 0.1607866E-03 0.1608097E-03 0.3696929E+01 6.4970 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4733478E-02 -.2272408E-03 -.4506237E-02 0.0000000E+00 2 H2O 0.5550721E+02 0.5550633E+02 0.8767703E-03 0.0000000E+00 3 Cl- 0.1381456E-03 0.1381456E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2946984E-04 0.2542010E-05 0.2692783E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2492667E-05 0.1356987E-05 -.3849654E-05 0.0000000E+00 7 H4SiO4 0.1381009E-02 0.4261819E-08 0.1381004E-02 0.0000000E+00 8 Ca++ 0.3469217E-04 0.3469217E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2151562E-02 0.7735178E-04 0.2074211E-02 0.0000000E+00 10 Fe++ 0.2039138E-03 0.3010217E-08 0.2039108E-03 0.0000000E+00 11 Na+ 0.1608035E-03 0.1608035E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3253E-18 Mass of aqueous solution: 0.999976E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1890000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.9085E-08 -8.042 0.3377E-05 -5.471 0.1622E-02 0.1088E-05 hematite 0.9617E-04 -4.017 0.1536E-01 -1.814 7.375 0.2911E-02 lizardite 0.6905E-03 -3.161 0.1913 -0.718 91.88 0.7351E-01 pyrite 0.1154E-04 -4.938 0.1384E-02 -2.859 0.6648 0.2762E-03 brucite 0.2731E-05 -5.564 0.1593E-03 -3.798 0.7651E-01 0.6728E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1316E-04 0.1316E-04 1.0000 -4.881 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.208247 g Volume = 0.076764 cm3 Porosity: 92.8632% V(tot) - V(min): 0.99884E+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: 0.1890000 g log = -0.7235 Original solution: 999.9993000 g Original solution / Rock added: 5291.00 (Water/Rock Ratio), log = 3.7235 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9997E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5945E-06 1.0005 0.1846E-07 0.1845E-07 CH4,gas 0.1158E-06 1.0008 0.3598E-08 0.3595E-08 H2,gas 0.4050E-04 1.0000 0.1257E-05 0.1257E-05 H2S,gas 0.1646E-06 0.9998 0.5108E-08 0.5110E-08 S2,gas 0.2073E-28 1.0000 0.6433E-30 0.6433E-30 CO,gas 0.2324E-15 1.0000 0.7214E-17 0.7214E-17 SO3,gas 0.2318E-48 1.0000 0.7194E-50 0.7194E-50 O2,gas 0.2969E-03 1.0000 0.9215E-05 0.9215E-05 SO2,gas 0.4064E-25 1.0000 0.1261E-26 0.1261E-26 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 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.55 -8.73 -2.911 0.11915E+05 -7.734 3 CH4,gas 3.97 -5.48 -9.44 -2.361 0.12884E+05 -8.444 4 H2,gas 9.42 2.52 -6.90 -3.943 0.94145E+04 -5.901 5 H2S,gas -6.90 -16.20 -9.29 -4.646 0.12677E+05 -8.292 6 S2,gas -6.24 -37.43 -31.19 -4.799 0.42554E+05 -30.192 7 CO,gas 5.11 -13.03 -18.14 -5.582 0.24751E+05 -17.142 8 SO3,gas 24.88 -26.27 -51.14 -12.786 0.69774E+05 -50.143 9 O2,gas 66.26 -5.04 -71.29 -47.529 0.97265E+05 -70.293 10 SO2,gas 4.15 -23.75 -27.90 -7.440 0.38063E+05 -26.899 11 HCl,gas 7.30 -14.19 -21.49 -10.745 0.29319E+05 -21.491 19 ankerite -0.28 -4.73 -4.45 -0.742 0.60773E+04 22 aragonite 2.03 0.56 -1.47 -0.491 0.20105E+04 24 calcite 1.87 0.56 -1.31 -0.438 0.17932E+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 0.14458E+04 37 dolomite,ordered 3.05 1.45 -1.60 -0.267 0.21852E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 55 magnesite 2.40 0.89 -1.51 -0.503 0.20602E+04 56 magnetite 28.64 28.26 -0.38 -0.031 0.51842E+03 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.94 -2.19 -0.731 0.29919E+04 71 pyrrhotiteFe0.875 -6.07 -7.53 -1.47 -0.539 0.19996E+04 77 siderite -1.76 -5.29 -3.53 -1.177 0.48158E+04 88 troilite-low -4.00 -5.94 -1.93 -0.644 0.26358E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.33 -2.33 -0.212 0.31828E+04 105 dolomite,disordered 4.07 1.45 -2.62 -0.437 0.35765E+04 106 ferrous-oxide 13.53 10.26 -3.28 -0.819 0.44681E+04 109 nesquehonite 5.00 0.89 -4.11 -0.685 0.56044E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1890000 g New total amount of reactant added: 0.1990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4692E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.1990000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3830185E-03 Osmotic coef. = 0.9844 True ionic strength = .4957271E-03 Chg. balance for total moles = 0.4692E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50736E-10 -10.2947 0.48603E-10 -10.3133 0.95796E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13815E-03 -3.8597 0.13231E-03 -3.8784 0.95773E+00 -0.0188 4 SO4-- 0.13234E-05 -5.8783 0.11753E-05 -5.9299 0.88807E+00 -0.0516 5 HCO3- 0.60176E-05 -5.2206 0.57634E-05 -5.2393 0.95775E+00 -0.0187 6 HS- 0.14301E-05 -5.8446 0.13696E-05 -5.8634 0.95773E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.35283E-04 -4.4524 0.31328E-04 -4.5041 0.88790E+00 -0.0516 9 Mg++ 0.72802E-04 -4.1379 0.64635E-04 -4.1895 0.88782E+00 -0.0517 10 Fe++ 0.52830E-10 -10.2771 0.46905E-10 -10.3288 0.88784E+00 -0.0517 11 Na+ 0.16083E-03 -3.7936 0.15403E-03 -3.8124 0.95772E+00 -0.0188 12 HSiO3- 0.32160E-08 -8.4927 0.30801E-08 -8.5114 0.95773E+00 -0.0188 13 Ca(HSiO3)+ 0.10287E-11 -11.9877 0.98529E-12 -12.0064 0.95776E+00 -0.0187 14 Mg(HSiO3)+ 0.37744E-11 -11.4232 0.36149E-11 -11.4419 0.95776E+00 -0.0187 15 NaHSiO3,aq 0.32063E-10 -10.4940 0.32063E-10 -10.4940 0.10000E+01 0.0000 16 CH4,aq 0.86364E-11 -11.0637 0.86356E-11 -11.0637 0.99991E+00 0.0000 22 CO2,aq 0.61363E-09 -9.2121 0.61357E-09 -9.2121 0.99991E+00 0.0000 23 CO3-2 0.63282E-05 -5.1987 0.56196E-05 -5.2503 0.88802E+00 -0.0516 24 CaCO3,aq 0.37278E-06 -6.4285 0.37278E-06 -6.4285 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20949E-08 -8.6788 0.20064E-08 -8.6976 0.95776E+00 -0.0187 26 CaCl+ 0.22033E-08 -8.6569 0.21103E-08 -8.6757 0.95776E+00 -0.0187 27 CaCl2,aq 0.12382E-12 -12.9072 0.12382E-12 -12.9072 0.10000E+01 0.0000 28 CaOH+ 0.98590E-07 -7.0062 0.94425E-07 -7.0249 0.95776E+00 -0.0187 29 CaSO4,aq 0.47388E-08 -8.3243 0.47388E-08 -8.3243 0.10000E+01 0.0000 30 HCl,aq 0.12612E-14 -14.8992 0.12612E-14 -14.8992 0.10000E+01 0.0000 35 FeCl+ 0.44706E-14 -14.3496 0.42818E-14 -14.3684 0.95776E+00 -0.0187 38 FeO,aq 0.78389E-10 -10.1057 0.78389E-10 -10.1057 0.10000E+01 0.0000 39 FeOH+ 0.49028E-09 -9.3096 0.46957E-09 -9.3283 0.95776E+00 -0.0187 40 HFeO2- 0.26759E-08 -8.5725 0.25627E-08 -8.5913 0.95773E+00 -0.0188 41 FeO+ 0.18220E-15 -15.7395 0.17450E-15 -15.7582 0.95776E+00 -0.0187 43 FeO2- 0.81796E-11 -11.0873 0.78338E-11 -11.1060 0.95773E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.11663E-08 -8.9332 0.11662E-08 -8.9332 0.99991E+00 0.0000 46 MgCO3,aq 0.34497E-06 -6.4622 0.34497E-06 -6.4622 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.42141E-08 -8.3753 0.40361E-08 -8.3940 0.95776E+00 -0.0187 48 MgCl+ 0.65288E-08 -8.1852 0.62530E-08 -8.2039 0.95776E+00 -0.0187 49 MgOH+ 0.28798E-05 -5.5406 0.27582E-05 -5.5594 0.95776E+00 -0.0187 50 NaCl,aq 0.33962E-08 -8.4690 0.33962E-08 -8.4690 0.10000E+01 0.0000 51 NaOH,aq 0.19874E-07 -7.7017 0.19874E-07 -7.7017 0.10000E+01 0.0000 53 OH- 0.21909E-03 -3.6594 0.20982E-03 -3.6782 0.95771E+00 -0.0188 56 H2S,aq 0.64414E-09 -9.1910 0.64408E-09 -9.1911 0.99991E+00 0.0000 57 S2-2 0.26172E-15 -15.5822 0.23241E-15 -15.6337 0.88802E+00 -0.0516 63 SO3-2 0.47212E-15 -15.3260 0.41940E-15 -15.3774 0.88834E+00 -0.0514 64 HSO3- 0.33743E-18 -18.4718 0.32316E-18 -18.4906 0.95773E+00 -0.0188 65 HSO4- 0.56395E-14 -14.2488 0.54014E-14 -14.2675 0.95778E+00 -0.0187 67 S2O3-2 0.52555E-17 -17.2794 0.46670E-17 -17.3310 0.88802E+00 -0.0516 Charge balance for all species = 0.4288E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5073572E-10 -.2291404E-03 -.2309565E+00 0.0000 2 H2O 0.1000000E+01 0.5550847E+02 0.9999874E+06 0.0000 3 Cl- 0.1381481E-03 0.1381602E-03 0.4898122E+01 6.4349 4 SO4-- 0.1323388E-05 0.1327827E-05 0.1275514E+00 14.6968 5 HCO3- 0.6017616E-05 0.1307052E-04 0.7975152E+00 5.0740 6 HS- 0.1430081E-05 0.1431025E-05 0.4732616E-01 4.4499 7 H4SiO4 0.1037013E-08 0.4289880E-08 0.4123176E-03 -8.9842 8 Ca++ 0.3528309E-04 0.3576350E-04 0.1433309E+01 16.1226 9 Mg++ 0.7280220E-04 0.7603776E-04 0.1848603E+01 16.4371 10 Fe++ 0.5283036E-10 0.3307060E-08 0.1846867E-03 10.2979 11 Na+ 0.1608254E-03 0.1608487E-03 0.3697826E+01 6.5009 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4984616E-02 -.2291313E-03 -.4755485E-02 0.0000000E+00 2 H2O 0.5550719E+02 0.5550625E+02 0.9339861E-03 0.0000000E+00 3 Cl- 0.1381547E-03 0.1381547E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2967964E-04 0.1327774E-05 0.2835187E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2624554E-05 0.1430967E-05 -.4055521E-05 0.0000000E+00 7 H4SiO4 0.1454078E-02 0.4289709E-08 0.1454074E-02 0.0000000E+00 8 Ca++ 0.3576207E-04 0.3576207E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2265402E-02 0.7603472E-04 0.2189367E-02 0.0000000E+00 10 Fe++ 0.2147029E-03 0.3306928E-08 0.2146996E-03 0.0000000E+00 11 Na+ 0.1608422E-03 0.1608422E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2168E-18 Mass of aqueous solution: 0.999974E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.1990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.8289E-05 -5.081 0.4835E-03 -3.316 0.2202 0.2042E-03 greenalite 0.1093E-07 -7.961 0.4063E-05 -5.391 0.1850E-02 0.1309E-05 hematite 0.1013E-03 -3.995 0.1617E-01 -1.791 7.365 0.3065E-02 lizardite 0.7270E-03 -3.138 0.2015 -0.696 91.75 0.7740E-01 pyrite 0.1215E-04 -4.915 0.1458E-02 -2.836 0.6638 0.2908E-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 greenalite 0.1503E-04 0.1503E-04 1.0000 -4.823 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.219581 g Volume = 0.080958 cm3 Porosity: 92.5011% V(tot) - V(min): 0.99864E+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: 0.1990000 g log = -0.7011 Original solution: 999.9993000 g Original solution / Rock added: 5025.12 (Water/Rock Ratio), log = 3.7011 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9997E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5865E-06 1.0005 0.1821E-07 0.1820E-07 CH4,gas 0.2327E-06 1.0008 0.7226E-08 0.7221E-08 H2,gas 0.4838E-04 1.0000 0.1501E-05 0.1501E-05 H2S,gas 0.1721E-06 0.9998 0.5341E-08 0.5342E-08 S2,gas 0.1588E-28 1.0000 0.4927E-30 0.4927E-30 CO,gas 0.2739E-15 1.0000 0.8500E-17 0.8500E-17 SO3,gas 0.1190E-48 1.0000 0.3694E-50 0.3694E-50 O2,gas 0.2081E-03 1.0000 0.6458E-05 0.6458E-05 SO2,gas 0.2493E-25 1.0000 0.7735E-27 0.7735E-27 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 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.55 -8.74 -2.913 0.11923E+05 -7.740 3 CH4,gas 3.97 -5.17 -9.14 -2.285 0.12471E+05 -8.141 4 H2,gas 9.42 2.59 -6.82 -3.899 0.93092E+04 -5.824 5 H2S,gas -6.90 -16.18 -9.27 -4.636 0.12650E+05 -8.272 6 S2,gas -6.24 -37.54 -31.31 -4.817 0.42712E+05 -30.307 7 CO,gas 5.11 -12.96 -18.07 -5.560 0.24653E+05 -17.071 8 SO3,gas 24.88 -26.56 -51.43 -12.858 0.70169E+05 -50.433 9 O2,gas 66.26 -5.19 -71.45 -47.632 0.97475E+05 -70.448 10 SO2,gas 4.15 -23.96 -28.11 -7.496 0.38352E+05 -27.112 11 HCl,gas 7.30 -14.19 -21.49 -10.747 0.29325E+05 -21.494 19 ankerite -0.28 -4.68 -4.41 -0.734 0.60124E+04 22 aragonite 2.03 0.57 -1.46 -0.486 0.19901E+04 24 calcite 1.87 0.57 -1.30 -0.433 0.17729E+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 0.14458E+04 37 dolomite,ordered 3.05 1.45 -1.59 -0.265 0.21729E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 55 magnesite 2.40 0.88 -1.52 -0.505 0.20683E+04 56 magnetite 28.64 28.30 -0.34 -0.028 0.46576E+03 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.88 -2.14 -0.712 0.29129E+04 71 pyrrhotiteFe0.875 -6.07 -7.49 -1.42 -0.523 0.19402E+04 77 siderite -1.76 -5.25 -3.50 -1.166 0.47712E+04 88 troilite-low -4.00 -5.88 -1.87 -0.625 0.25568E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.32 -2.34 -0.213 0.31909E+04 105 dolomite,disordered 4.07 1.45 -2.61 -0.435 0.35642E+04 106 ferrous-oxide 13.53 10.30 -3.24 -0.809 0.44154E+04 109 nesquehonite 5.00 0.88 -4.11 -0.686 0.56125E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.1990000 g New total amount of reactant added: 0.2090000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4773E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2090000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3804325E-03 Osmotic coef. = 0.9846 True ionic strength = .4941087E-03 Chg. balance for total moles = 0.4773E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50314E-10 -10.2983 0.48200E-10 -10.3169 0.95800E+00 -0.0186 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13816E-03 -3.8596 0.13232E-03 -3.8784 0.95777E+00 -0.0187 4 SO4-- 0.12828E-06 -6.8918 0.11394E-06 -6.9433 0.88821E+00 -0.0515 5 HCO3- 0.59884E-05 -5.2227 0.57356E-05 -5.2414 0.95779E+00 -0.0187 6 HS- 0.16866E-05 -5.7730 0.16153E-05 -5.7917 0.95777E+00 -0.0187 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.36341E-04 -4.4396 0.32272E-04 -4.4912 0.88804E+00 -0.0516 9 Mg++ 0.71590E-04 -4.1451 0.63569E-04 -4.1968 0.88796E+00 -0.0516 10 Fe++ 0.71070E-10 -10.1483 0.63108E-10 -10.1999 0.88798E+00 -0.0516 11 Na+ 0.16086E-03 -3.7935 0.15407E-03 -3.8123 0.95776E+00 -0.0187 12 HSiO3- 0.32427E-08 -8.4891 0.31057E-08 -8.5078 0.95777E+00 -0.0187 13 Ca(HSiO3)+ 0.10685E-11 -11.9712 0.10235E-11 -11.9899 0.95780E+00 -0.0187 14 Mg(HSiO3)+ 0.37429E-11 -11.4268 0.35850E-11 -11.4455 0.95780E+00 -0.0187 15 NaHSiO3,aq 0.32340E-10 -10.4903 0.32340E-10 -10.4903 0.10000E+01 0.0000 16 CH4,aq 0.10456E-09 -9.9806 0.10455E-09 -9.9807 0.99991E+00 0.0000 21 CO,aq 0.15250E-19 -19.8167 0.15250E-19 -19.8167 0.10000E+01 0.0000 22 CO2,aq 0.60562E-09 -9.2178 0.60556E-09 -9.2178 0.99991E+00 0.0000 23 CO3-2 0.63493E-05 -5.1973 0.56393E-05 -5.2488 0.88817E+00 -0.0515 24 CaCO3,aq 0.38536E-06 -6.4141 0.38536E-06 -6.4141 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.21476E-08 -8.6680 0.20570E-08 -8.6868 0.95780E+00 -0.0187 26 CaCl+ 0.22699E-08 -8.6440 0.21741E-08 -8.6627 0.95780E+00 -0.0187 27 CaCl2,aq 0.12758E-12 -12.8942 0.12758E-12 -12.8942 0.10000E+01 0.0000 28 CaOH+ 0.10241E-06 -6.9897 0.98084E-07 -7.0084 0.95780E+00 -0.0187 29 CaSO4,aq 0.47326E-09 -9.3249 0.47326E-09 -9.3249 0.10000E+01 0.0000 30 HCl,aq 0.12509E-14 -14.9028 0.12509E-14 -14.9028 0.10000E+01 0.0000 35 FeCl+ 0.60154E-14 -14.2207 0.57615E-14 -14.2395 0.95780E+00 -0.0187 38 FeO,aq 0.10724E-09 -9.9697 0.10724E-09 -9.9697 0.10000E+01 0.0000 39 FeOH+ 0.66513E-09 -9.1771 0.63706E-09 -9.1958 0.95780E+00 -0.0187 40 HFeO2- 0.36910E-08 -8.4329 0.35351E-08 -8.4516 0.95777E+00 -0.0187 41 FeO+ 0.18068E-15 -15.7431 0.17306E-15 -15.7618 0.95780E+00 -0.0187 43 FeO2- 0.82476E-11 -11.0837 0.78992E-11 -11.1024 0.95777E+00 -0.0187 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21827E-08 -8.6610 0.21825E-08 -8.6610 0.99991E+00 0.0000 46 MgCO3,aq 0.34046E-06 -6.4679 0.34046E-06 -6.4679 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.41245E-08 -8.3846 0.39504E-08 -8.4034 0.95780E+00 -0.0187 48 MgCl+ 0.64216E-08 -8.1924 0.61506E-08 -8.2111 0.95780E+00 -0.0187 49 MgOH+ 0.28559E-05 -5.5443 0.27354E-05 -5.5630 0.95780E+00 -0.0187 50 NaCl,aq 0.33976E-08 -8.4688 0.33976E-08 -8.4688 0.10000E+01 0.0000 51 NaOH,aq 0.20046E-07 -7.6980 0.20046E-07 -7.6980 0.10000E+01 0.0000 53 OH- 0.22091E-03 -3.6558 0.21157E-03 -3.6745 0.95775E+00 -0.0187 56 H2S,aq 0.75340E-09 -9.1230 0.75333E-09 -9.1230 0.99991E+00 0.0000 57 S2-2 0.19449E-15 -15.7111 0.17274E-15 -15.7626 0.88817E+00 -0.0515 63 SO3-2 0.85644E-16 -16.0673 0.76094E-16 -16.1187 0.88848E+00 -0.0514 64 HSO3- 0.60711E-19 -19.2167 0.58147E-19 -19.2355 0.95777E+00 -0.0187 65 HSO4- 0.54218E-15 -15.2659 0.51931E-15 -15.2846 0.95782E+00 -0.0187 67 S2O3-2 0.59583E-18 -18.2249 0.52920E-18 -18.2764 0.88817E+00 -0.0515 Charge balance for all species = 0.3724E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5031362E-10 -.2309735E-03 -.2328041E+00 0.0000 2 H2O 0.1000000E+01 0.5550847E+02 0.9999875E+06 0.0000 3 Cl- 0.1381574E-03 0.1381694E-03 0.4898451E+01 6.4386 4 SO4-- 0.1282782E-06 0.1281025E-06 0.1230555E-01 13.6906 5 HCO3- 0.5988404E-05 0.1307054E-04 0.7975164E+00 5.0755 6 HS- 0.1686554E-05 0.1687957E-05 0.5582330E-01 4.5252 7 H4SiO4 0.1037003E-08 0.4316849E-08 0.4149097E-03 -8.9842 8 Ca++ 0.3634084E-04 0.3683350E-04 0.1476192E+01 16.1427 9 Mg++ 0.7159006E-04 0.7479696E-04 0.1818438E+01 16.4371 10 Fe++ 0.7106953E-10 0.4544246E-08 0.2537789E-03 10.4340 11 Na+ 0.1608642E-03 0.1608877E-03 0.3698722E+01 6.5047 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5235755E-02 -.2309639E-03 -.5004791E-02 0.0000000E+00 2 H2O 0.5550717E+02 0.5550618E+02 0.9912629E-03 0.0000000E+00 3 Cl- 0.1381637E-03 0.1381637E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2988945E-04 0.1280972E-06 0.2976135E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2756441E-05 0.1687887E-05 -.4444328E-05 0.0000000E+00 7 H4SiO4 0.1527147E-02 0.4316670E-08 0.1527143E-02 0.0000000E+00 8 Ca++ 0.3683197E-04 0.3683197E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2379241E-02 0.7479386E-04 0.2304447E-02 0.0000000E+00 10 Fe++ 0.2254920E-03 0.4544058E-08 0.2254874E-03 0.0000000E+00 11 Na+ 0.1608810E-03 0.1608810E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.9216E-18 Mass of aqueous solution: 0.999973E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2090000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1379E-04 -4.860 0.8043E-03 -3.095 0.3483 0.3396E-03 greenalite 0.1837E-07 -7.736 0.6828E-05 -5.166 0.2957E-02 0.2200E-05 hematite 0.1064E-03 -3.973 0.1699E-01 -1.770 7.358 0.3220E-02 lizardite 0.7636E-03 -3.117 0.2116 -0.675 91.63 0.8129E-01 pyrite 0.1266E-04 -4.898 0.1519E-02 -2.819 0.6577 0.3030E-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 greenalite 0.2406E-04 0.2406E-04 1.0000 -4.619 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.230907 g Volume = 0.085151 cm3 Porosity: 92.1419% V(tot) - V(min): 0.99845E+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: 0.2090000 g log = -0.6799 Original solution: 999.9993000 g Original solution / Rock added: 4784.69 (Water/Rock Ratio), log = 3.6799 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9998E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5789E-06 1.0005 0.1797E-07 0.1796E-07 CH4,gas 0.2817E-05 1.0008 0.8749E-07 0.8742E-07 H2,gas 0.9056E-04 1.0000 0.2810E-05 0.2810E-05 H2S,gas 0.2014E-06 0.9998 0.6247E-08 0.6248E-08 S2,gas 0.6203E-29 1.0000 0.1925E-30 0.1925E-30 CO,gas 0.5060E-15 1.0000 0.1570E-16 0.1570E-16 SO3,gas 0.1135E-49 1.0000 0.3522E-51 0.3522E-51 O2,gas 0.5943E-04 1.0000 0.1844E-05 0.1844E-05 SO2,gas 0.4448E-26 1.0000 0.1380E-27 0.1380E-27 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.56 -8.75 -2.915 0.11931E+05 -7.745 3 CH4,gas 3.97 -4.09 -8.06 -2.015 0.10993E+05 -7.058 4 H2,gas 9.42 2.87 -6.55 -3.744 0.89379E+04 -5.551 5 H2S,gas -6.90 -16.11 -9.20 -4.602 0.12557E+05 -8.204 6 S2,gas -6.24 -37.95 -31.72 -4.879 0.43269E+05 -30.716 7 CO,gas 5.11 -12.69 -17.80 -5.478 0.24290E+05 -16.804 8 SO3,gas 24.88 -27.58 -52.45 -13.113 0.71561E+05 -51.453 9 O2,gas 66.26 -5.73 -71.99 -47.995 0.98218E+05 -70.992 10 SO2,gas 4.15 -24.71 -28.86 -7.696 0.39373E+05 -27.860 11 HCl,gas 7.30 -14.20 -21.50 -10.749 0.29329E+05 -21.498 19 ankerite -0.28 -4.54 -4.26 -0.710 0.58148E+04 22 aragonite 2.03 0.58 -1.44 -0.481 0.19705E+04 24 calcite 1.87 0.58 -1.29 -0.428 0.17532E+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 0.14458E+04 37 dolomite,ordered 3.05 1.46 -1.58 -0.264 0.21611E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65425E+04 45 graphite -4.99 -9.82 -4.84 -1.382 0.65992E+04 55 magnesite 2.40 0.88 -1.52 -0.507 0.20761E+04 56 magnetite 28.64 28.43 -0.21 -0.017 0.28009E+03 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.67 -1.93 -0.644 0.26344E+04 71 pyrrhotiteFe0.875 -6.07 -7.33 -1.27 -0.467 0.17310E+04 77 siderite -1.76 -5.12 -3.37 -1.122 0.45933E+04 88 troilite-low -4.00 -5.67 -1.67 -0.557 0.22783E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.32 -2.34 -0.213 0.31987E+04 105 dolomite,disordered 4.07 1.46 -2.60 -0.434 0.35523E+04 106 ferrous-oxide 13.53 10.43 -3.10 -0.775 0.42297E+04 109 nesquehonite 5.00 0.88 -4.12 -0.687 0.56202E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2090000 g New total amount of reactant added: 0.2190000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4768E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 = 0.2190000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3802274E-03 Osmotic coef. = 0.9847 True ionic strength = .4948057E-03 Chg. balance for total moles = 0.4768E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50075E-10 -10.3004 0.47971E-10 -10.3190 0.95798E+00 -0.0186 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13817E-03 -3.8596 0.13233E-03 -3.8783 0.95775E+00 -0.0187 4 SO4-- 0.24558E-10 -10.6098 0.21811E-10 -10.6613 0.88815E+00 -0.0515 5 HCO3- 0.55573E-05 -5.2551 0.53226E-05 -5.2739 0.95777E+00 -0.0187 6 HS- 0.30007E-05 -5.5228 0.28739E-05 -5.5415 0.95775E+00 -0.0187 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.37423E-04 -4.4269 0.33231E-04 -4.4785 0.88798E+00 -0.0516 9 Mg++ 0.70916E-04 -4.1493 0.62966E-04 -4.2009 0.88790E+00 -0.0516 10 Fe++ 0.22073E-09 -9.6561 0.19599E-09 -9.7078 0.88792E+00 -0.0516 11 Na+ 0.16090E-03 -3.7934 0.15410E-03 -3.8122 0.95774E+00 -0.0188 12 HSiO3- 0.32579E-08 -8.4871 0.31202E-08 -8.5058 0.95775E+00 -0.0187 13 Ca(HSiO3)+ 0.11055E-11 -11.9565 0.10588E-11 -11.9752 0.95778E+00 -0.0187 14 Mg(HSiO3)+ 0.37248E-11 -11.4289 0.35675E-11 -11.4476 0.95778E+00 -0.0187 15 NaHSiO3,aq 0.32498E-10 -10.4881 0.32498E-10 -10.4881 0.10000E+01 0.0000 16 CH4,aq 0.90179E-06 -6.0449 0.90171E-06 -6.0449 0.99991E+00 0.0000 17 C2H6,aq 0.24414E-16 -16.6124 0.24412E-16 -16.6124 0.99991E+00 0.0000 21 CO,aq 0.13845E-18 -18.8587 0.13845E-18 -18.8587 0.10000E+01 0.0000 22 CO2,aq 0.55933E-09 -9.2523 0.55928E-09 -9.2524 0.99991E+00 0.0000 23 CO3-2 0.59207E-05 -5.2276 0.52582E-05 -5.2792 0.88810E+00 -0.0515 24 CaCO3,aq 0.37000E-06 -6.4318 0.37000E-06 -6.4318 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20522E-08 -8.6878 0.19656E-08 -8.7065 0.95778E+00 -0.0187 26 CaCl+ 0.23375E-08 -8.6312 0.22388E-08 -8.6500 0.95778E+00 -0.0187 27 CaCl2,aq 0.13138E-12 -12.8815 0.13138E-12 -12.8815 0.10000E+01 0.0000 28 CaOH+ 0.10595E-06 -6.9749 0.10148E-06 -6.9936 0.95778E+00 -0.0187 29 CaSO4,aq 0.93287E-13 -13.0302 0.93287E-13 -13.0302 0.10000E+01 0.0000 30 HCl,aq 0.12450E-14 -14.9048 0.12450E-14 -14.9048 0.10000E+01 0.0000 35 FeCl+ 0.18683E-13 -13.7286 0.17894E-13 -13.7473 0.95778E+00 -0.0187 38 FeO,aq 0.33623E-09 -9.4734 0.33623E-09 -9.4734 0.10000E+01 0.0000 39 FeOH+ 0.20755E-08 -8.6829 0.19879E-08 -8.7016 0.95778E+00 -0.0187 40 HFeO2- 0.11628E-07 -7.9345 0.11137E-07 -7.9532 0.95775E+00 -0.0187 41 FeO+ 0.17983E-15 -15.7451 0.17224E-15 -15.7639 0.95778E+00 -0.0187 43 FeO2- 0.82871E-11 -11.0816 0.79370E-11 -11.1003 0.95775E+00 -0.0187 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21457E-07 -7.6684 0.21455E-07 -7.6685 0.99991E+00 0.0000 46 MgCO3,aq 0.31444E-06 -6.5025 0.31444E-06 -6.5025 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.37912E-08 -8.4212 0.36312E-08 -8.4400 0.95778E+00 -0.0187 48 MgCl+ 0.63611E-08 -8.1965 0.60925E-08 -8.2152 0.95778E+00 -0.0187 49 MgOH+ 0.28424E-05 -5.5463 0.27223E-05 -5.5651 0.95778E+00 -0.0187 50 NaCl,aq 0.33985E-08 -8.4687 0.33985E-08 -8.4687 0.10000E+01 0.0000 51 NaOH,aq 0.20146E-07 -7.6958 0.20146E-07 -7.6958 0.10000E+01 0.0000 53 OH- 0.22197E-03 -3.6537 0.21258E-03 -3.6725 0.95773E+00 -0.0188 56 H2S,aq 0.13340E-08 -8.8748 0.13339E-08 -8.8749 0.99991E+00 0.0000 57 S2-2 0.62629E-16 -16.2032 0.55622E-16 -16.2548 0.88810E+00 -0.0515 63 SO3-2 0.16118E-18 -18.7927 0.14319E-18 -18.8441 0.88842E+00 -0.0514 65 HSO4- 0.10330E-18 -18.9859 0.98939E-19 -19.0046 0.95780E+00 -0.0187 Charge balance for all species = 0.4565E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5007517E-10 -.2315831E-03 -.2334185E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999875E+06 0.0000 3 Cl- 0.1381666E-03 0.1381787E-03 0.4898780E+01 6.4407 4 SO4-- 0.2455793E-10 -.9071262E-06 -.8713874E-01 9.9767 5 HCO3- 0.5557264E-05 0.1307056E-04 0.7975175E+00 5.0451 6 HS- 0.3000685E-05 0.3909170E-05 0.1292822E+00 4.7775 7 H4SiO4 0.1036890E-08 0.4332109E-08 0.4163764E-03 -8.9843 8 Ca++ 0.3742316E-04 0.3790350E-04 0.1519075E+01 16.1596 9 Mg++ 0.7091559E-04 0.7408254E-04 0.1801069E+01 16.4371 10 Fe++ 0.2207276E-09 0.1427045E-07 0.7969502E-03 10.9303 11 Na+ 0.1609031E-03 0.1609267E-03 0.3699619E+01 6.5068 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5486893E-02 -.2315732E-03 -.5255320E-02 0.0000000E+00 2 H2O 0.5550715E+02 0.5550610E+02 0.1049850E-02 0.0000000E+00 3 Cl- 0.1381728E-03 0.1381728E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3009926E-04 -.9070873E-06 0.3100635E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2888328E-05 0.3909003E-05 -.6797331E-05 0.0000000E+00 7 H4SiO4 0.1600216E-02 0.4331923E-08 0.1600212E-02 0.0000000E+00 8 Ca++ 0.3790187E-04 0.3790187E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2493080E-02 0.7407937E-04 0.2419001E-02 0.0000000E+00 10 Fe++ 0.2362811E-03 0.1426983E-07 0.2362668E-03 0.0000000E+00 11 Na+ 0.1609198E-03 0.1609198E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999972E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1900E-04 -4.721 0.1108E-02 -2.955 0.4577 0.4681E-03 greenalite 0.1068E-06 -6.971 0.3972E-04 -4.401 0.1640E-01 0.1280E-04 hematite 0.1119E-03 -3.951 0.1787E-01 -1.748 7.381 0.3388E-02 lizardite 0.8000E-03 -3.097 0.2217 -0.654 91.55 0.8517E-01 pyrite 0.1210E-04 -4.917 0.1452E-02 -2.838 0.5997 0.2898E-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 greenalite 0.1335E-03 0.1335E-03 1.0000 -3.874 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9999E+00 0.9999E+00 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.242160 g Volume = 0.089324 cm3 Porosity: 91.7870% V(tot) - V(min): 0.99828E+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: 0.2190000 g log = -0.6596 Original solution: 999.9993000 g Original solution / Rock added: 4566.21 (Water/Rock Ratio), log = 3.6596 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0318 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9754E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5216E-06 1.0005 0.1660E-07 0.1659E-07 CH4,gas 0.2371E-01 1.0007 0.7545E-03 0.7540E-03 H2,gas 0.8684E-03 1.0000 0.2762E-04 0.2762E-04 H2S,gas 0.3478E-06 0.9998 0.1106E-07 0.1106E-07 S2,gas 0.1963E-30 1.0000 0.6245E-32 0.6245E-32 CO,gas 0.4482E-14 1.0000 0.1425E-15 0.1425E-15 SO3,gas 0.2100E-53 1.0000 0.6678E-55 0.6678E-55 O2,gas 0.5999E-06 1.0000 0.1908E-07 0.1908E-07 SO2,gas 0.8089E-29 1.0000 0.2573E-30 0.2573E-30 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.93 0.29 0.024 -0.39698E+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 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.59 -8.78 -2.927 0.11978E+05 -7.780 3 CH4,gas 3.97 -0.15 -4.12 -1.031 0.56240E+04 -3.122 4 H2,gas 9.42 3.86 -5.56 -3.176 0.75837E+04 -4.559 5 H2S,gas -6.90 -15.86 -8.96 -4.478 0.12219E+05 -7.956 6 S2,gas -6.24 -39.44 -33.20 -5.108 0.45300E+05 -32.205 7 CO,gas 5.11 -11.73 -16.85 -5.183 0.22983E+05 -15.846 8 SO3,gas 24.88 -31.30 -56.18 -14.044 0.76639E+05 -55.175 9 O2,gas 66.26 -7.72 -73.98 -49.318 0.10093E+06 -72.977 10 SO2,gas 4.15 -27.44 -31.59 -8.424 0.43097E+05 -30.590 11 HCl,gas 7.30 -14.20 -21.50 -10.750 0.29332E+05 -21.500 19 ankerite -0.28 -4.10 -3.82 -0.636 0.52090E+04 22 aragonite 2.03 0.57 -1.46 -0.487 0.19946E+04 24 calcite 1.87 0.57 -1.30 -0.434 0.17773E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.87 -3.40 -0.970 0.46322E+04 37 dolomite,ordered 3.05 1.41 -1.64 -0.273 0.22323E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.87 -2.89 -0.825 0.39380E+04 55 magnesite 2.40 0.84 -1.56 -0.519 0.21232E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.93 -4.84 -1.210 0.66032E+04 70 pyrrhotite -3.74 -4.93 -1.19 -0.396 0.16188E+04 71 pyrrhotiteFe0.875 -6.07 -6.78 -0.71 -0.261 0.96790E+03 77 siderite -1.76 -4.66 -2.91 -0.968 0.39634E+04 88 troilite-low -4.00 -4.93 -0.93 -0.309 0.12627E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.28 -2.38 -0.216 0.32458E+04 105 dolomite,disordered 4.07 1.41 -2.66 -0.443 0.36235E+04 106 ferrous-oxide 13.53 10.93 -2.60 -0.651 0.35527E+04 109 nesquehonite 5.00 0.84 -4.15 -0.692 0.56673E+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 = 18 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2190000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3814729E-03 Osmotic coef. = 0.9847 True ionic strength = .4955774E-03 Chg. balance for total moles = 0.4768E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50123E-10 -10.3000 0.48016E-10 -10.3186 0.95796E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13817E-03 -3.8596 0.13233E-03 -3.8784 0.95773E+00 -0.0188 4 SO4-- 0.37304E-08 -8.4282 0.33129E-08 -8.4798 0.88808E+00 -0.0515 5 HCO3- 0.59697E-05 -5.2240 0.57175E-05 -5.2428 0.95776E+00 -0.0187 6 HS- 0.21445E-05 -5.6687 0.20539E-05 -5.6874 0.95773E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.37396E-04 -4.4272 0.33205E-04 -4.4788 0.88792E+00 -0.0516 9 Mg++ 0.71053E-04 -4.1484 0.63083E-04 -4.2001 0.88783E+00 -0.0517 10 Fe++ 0.11317E-09 -9.9463 0.10048E-09 -9.9979 0.88785E+00 -0.0517 11 Na+ 0.16090E-03 -3.7934 0.15410E-03 -3.8122 0.95772E+00 -0.0188 12 HSiO3- 0.32552E-08 -8.4874 0.31176E-08 -8.5062 0.95773E+00 -0.0188 13 Ca(HSiO3)+ 0.11037E-11 -11.9572 0.10570E-11 -11.9759 0.95776E+00 -0.0187 14 Mg(HSiO3)+ 0.37286E-11 -11.4284 0.35711E-11 -11.4472 0.95776E+00 -0.0187 15 NaHSiO3,aq 0.32470E-10 -10.4885 0.32470E-10 -10.4885 0.10000E+01 0.0000 16 CH4,aq 0.45579E-08 -8.3412 0.45574E-08 -8.3413 0.99991E+00 0.0000 21 CO,aq 0.38979E-19 -19.4092 0.38979E-19 -19.4092 0.10000E+01 0.0000 22 CO2,aq 0.60140E-09 -9.2208 0.60134E-09 -9.2209 0.99991E+00 0.0000 23 CO3-2 0.63545E-05 -5.1969 0.56431E-05 -5.2485 0.88804E+00 -0.0516 24 CaCO3,aq 0.39677E-06 -6.4015 0.39677E-06 -6.4015 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.22028E-08 -8.6570 0.21097E-08 -8.6758 0.95776E+00 -0.0187 26 CaCl+ 0.23357E-08 -8.6316 0.22370E-08 -8.6503 0.95776E+00 -0.0187 27 CaCl2,aq 0.13127E-12 -12.8818 0.13127E-12 -12.8818 0.10000E+01 0.0000 28 CaOH+ 0.10577E-06 -6.9756 0.10131E-06 -6.9944 0.95776E+00 -0.0187 29 CaSO4,aq 0.14158E-10 -10.8490 0.14158E-10 -10.8490 0.10000E+01 0.0000 30 HCl,aq 0.12462E-14 -14.9044 0.12462E-14 -14.9044 0.10000E+01 0.0000 35 FeCl+ 0.95778E-14 -14.0187 0.91733E-14 -14.0375 0.95776E+00 -0.0187 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10631E-08 -8.9734 0.10182E-08 -8.9922 0.95776E+00 -0.0187 40 HFeO2- 0.59448E-08 -8.2259 0.56935E-08 -8.2446 0.95773E+00 -0.0188 41 FeO+ 0.18000E-15 -15.7447 0.17240E-15 -15.7635 0.95776E+00 -0.0187 43 FeO2- 0.82796E-11 -11.0820 0.79296E-11 -11.1007 0.95773E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.33809E-06 -6.4710 0.33809E-06 -6.4710 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.40802E-08 -8.3893 0.39079E-08 -8.4081 0.95776E+00 -0.0187 48 MgCl+ 0.63729E-08 -8.1957 0.61037E-08 -8.2144 0.95776E+00 -0.0187 49 MgOH+ 0.28451E-05 -5.5459 0.27249E-05 -5.5647 0.95776E+00 -0.0187 50 NaCl,aq 0.33984E-08 -8.4687 0.33984E-08 -8.4687 0.10000E+01 0.0000 51 NaOH,aq 0.20127E-07 -7.6962 0.20127E-07 -7.6962 0.10000E+01 0.0000 53 OH- 0.22176E-03 -3.6541 0.21239E-03 -3.6729 0.95771E+00 -0.0188 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12217E-15 -15.9130 0.10850E-15 -15.9646 0.88804E+00 -0.0516 63 SO3-2 0.64109E-17 -17.1931 0.56951E-17 -17.2445 0.88836E+00 -0.0514 65 HSO4- 0.15705E-16 -16.8040 0.15042E-16 -16.8227 0.95778E+00 -0.0187 67 S2O3-2 0.21947E-19 -19.6586 0.19490E-19 -19.7102 0.88804E+00 -0.0516 Charge balance for all species = 0.4716E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5012276E-10 -.2318455E-03 -.2336830E+00 0.0000 2 H2O 0.1000000E+01 0.5550847E+02 0.9999874E+06 0.0000 3 Cl- 0.1381666E-03 0.1381787E-03 0.4898779E+01 6.4403 4 SO4-- 0.3730440E-08 -.2216596E-08 -.2129266E-03 12.1574 5 HCO3- 0.5969723E-05 0.1307056E-04 0.7975175E+00 5.0758 6 HS- 0.2144543E-05 0.2151459E-05 0.7115201E-01 4.6312 7 H4SiO4 0.1036978E-08 0.4329476E-08 0.4161234E-03 -8.9842 8 Ca++ 0.3739640E-04 0.3790350E-04 0.1519074E+01 16.1584 9 Mg++ 0.7105319E-04 0.7424679E-04 0.1805062E+01 16.4371 10 Fe++ 0.1131669E-09 0.7302865E-08 0.4078372E-03 10.6393 11 Na+ 0.1609031E-03 0.1609267E-03 0.3699618E+01 6.5064 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5486893E-02 -.2318356E-03 -.5255058E-02 0.0000000E+00 2 H2O 0.5550715E+02 0.5550610E+02 0.1048473E-02 0.0000000E+00 3 Cl- 0.1381728E-03 0.1381728E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3009926E-04 -.2216501E-08 0.3010148E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2888328E-05 0.2151366E-05 -.5039694E-05 0.0000000E+00 7 H4SiO4 0.1600216E-02 0.4329291E-08 0.1600212E-02 0.0000000E+00 8 Ca++ 0.3790187E-04 0.3790187E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2493080E-02 0.7424361E-04 0.2418837E-02 0.0000000E+00 10 Fe++ 0.2362811E-03 0.7302552E-08 0.2362738E-03 0.0000000E+00 11 Na+ 0.1609198E-03 0.1609198E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4879E-18 Mass of aqueous solution: 0.999972E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1864E-04 -4.730 0.1087E-02 -2.964 0.4490 0.4591E-03 greenalite 0.3911E-07 -7.408 0.1454E-04 -4.837 0.6005E-02 0.4685E-05 hematite 0.1000E-03 -4.000 0.1597E-01 -1.797 6.596 0.3027E-02 lizardite 0.8001E-03 -3.097 0.2217 -0.654 91.57 0.8517E-01 pyrite 0.1253E-04 -4.902 0.1503E-02 -2.823 0.6210 0.3000E-03 magnetite 0.7876E-05 -5.104 0.1823E-02 -2.739 0.7531 0.3506E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.242103 g Volume = 0.089314 cm3 Porosity: 91.7880% V(tot) - V(min): 0.99829E+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: 0.2190000 g log = -0.6596 Original solution: 999.9993000 g Original solution / Rock added: 4566.21 (Water/Rock Ratio), log = 3.6596 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5748E-06 1.0005 0.1785E-07 0.1784E-07 CH4,gas 0.1228E-03 1.0008 0.3814E-05 0.3811E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1293E-14 1.0000 0.4013E-16 0.4013E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 -0.26270E-08 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.56 -8.75 -2.916 0.11935E+05 -7.748 3 CH4,gas 3.97 -2.45 -6.42 -1.605 0.87569E+04 -5.419 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.28 -17.40 -5.353 0.23734E+05 -16.397 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.20 -21.50 -10.750 0.29332E+05 -21.500 19 ankerite -0.28 -4.33 -4.05 -0.675 0.55216E+04 22 aragonite 2.03 0.60 -1.43 -0.477 0.19532E+04 24 calcite 1.87 0.60 -1.27 -0.424 0.17359E+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 0.14459E+04 34 diamond -4.48 -9.01 -4.53 -1.294 0.61771E+04 37 dolomite,ordered 3.05 1.47 -1.57 -0.262 0.21479E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.01 -4.02 -1.148 0.54830E+04 55 magnesite 2.40 0.88 -1.52 -0.508 0.20802E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.92 -3.16 -1.055 0.43174E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.31 -2.35 -0.213 0.32028E+04 105 dolomite,disordered 4.07 1.47 -2.59 -0.432 0.35392E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.88 -4.12 -0.687 0.56244E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2190000 g New total amount of reactant added: 0.2290000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4849E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2290000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3824375E-03 Osmotic coef. = 0.9847 True ionic strength = .4970178E-03 Chg. balance for total moles = 0.4849E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49913E-10 -10.3018 0.47813E-10 -10.3205 0.95793E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13818E-03 -3.8596 0.13233E-03 -3.8783 0.95770E+00 -0.0188 4 SO4-- 0.37626E-08 -8.4245 0.33410E-08 -8.4761 0.88796E+00 -0.0516 5 HCO3- 0.59520E-05 -5.2253 0.57003E-05 -5.2441 0.95772E+00 -0.0188 6 HS- 0.21537E-05 -5.6668 0.20626E-05 -5.6856 0.95770E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.38451E-04 -4.4151 0.34137E-04 -4.4668 0.88779E+00 -0.0517 9 Mg++ 0.70465E-04 -4.1520 0.62552E-04 -4.2038 0.88770E+00 -0.0517 10 Fe++ 0.11223E-09 -9.9499 0.99630E-10 -10.0016 0.88772E+00 -0.0517 11 Na+ 0.16094E-03 -3.7933 0.15413E-03 -3.8121 0.95769E+00 -0.0188 12 HSiO3- 0.32691E-08 -8.4856 0.31308E-08 -8.5043 0.95770E+00 -0.0188 13 Ca(HSiO3)+ 0.11395E-11 -11.9433 0.10913E-11 -11.9621 0.95773E+00 -0.0188 14 Mg(HSiO3)+ 0.37131E-11 -11.4303 0.35561E-11 -11.4490 0.95773E+00 -0.0188 15 NaHSiO3,aq 0.32614E-10 -10.4866 0.32614E-10 -10.4866 0.10000E+01 0.0000 16 CH4,aq 0.45250E-08 -8.3444 0.45246E-08 -8.3444 0.99991E+00 0.0000 21 CO,aq 0.38698E-19 -19.4123 0.38698E-19 -19.4123 0.10000E+01 0.0000 22 CO2,aq 0.59706E-09 -9.2240 0.59701E-09 -9.2240 0.99991E+00 0.0000 23 CO3-2 0.63631E-05 -5.1963 0.56499E-05 -5.2480 0.88791E+00 -0.0516 24 CaCO3,aq 0.40839E-06 -6.3889 0.40839E-06 -6.3889 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.22579E-08 -8.6463 0.21624E-08 -8.6651 0.95773E+00 -0.0188 26 CaCl+ 0.24014E-08 -8.6195 0.22998E-08 -8.6383 0.95773E+00 -0.0188 27 CaCl2,aq 0.13496E-12 -12.8698 0.13496E-12 -12.8698 0.10000E+01 0.0000 28 CaOH+ 0.10921E-06 -6.9618 0.10459E-06 -6.9805 0.95773E+00 -0.0188 29 CaSO4,aq 0.14679E-10 -10.8333 0.14679E-10 -10.8333 0.10000E+01 0.0000 30 HCl,aq 0.12410E-14 -14.9062 0.12410E-14 -14.9062 0.10000E+01 0.0000 35 FeCl+ 0.94979E-14 -14.0224 0.90964E-14 -14.0411 0.95773E+00 -0.0188 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10586E-08 -8.9753 0.10139E-08 -8.9940 0.95773E+00 -0.0188 40 HFeO2- 0.59701E-08 -8.2240 0.57176E-08 -8.2428 0.95770E+00 -0.0188 41 FeO+ 0.17925E-15 -15.7465 0.17167E-15 -15.7653 0.95773E+00 -0.0188 43 FeO2- 0.83149E-11 -11.0801 0.79632E-11 -11.0989 0.95770E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.33565E-06 -6.4741 0.33565E-06 -6.4741 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.40339E-08 -8.3943 0.38633E-08 -8.4130 0.95773E+00 -0.0188 48 MgCl+ 0.63197E-08 -8.1993 0.60526E-08 -8.2181 0.95773E+00 -0.0188 49 MgOH+ 0.28332E-05 -5.5477 0.27134E-05 -5.5665 0.95773E+00 -0.0188 50 NaCl,aq 0.33992E-08 -8.4686 0.33992E-08 -8.4686 0.10000E+01 0.0000 51 NaOH,aq 0.20217E-07 -7.6943 0.20217E-07 -7.6943 0.10000E+01 0.0000 53 OH- 0.22271E-03 -3.6523 0.21328E-03 -3.6710 0.95768E+00 -0.0188 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12323E-15 -15.9093 0.10942E-15 -15.9609 0.88791E+00 -0.0516 63 SO3-2 0.64662E-17 -17.1894 0.57434E-17 -17.2408 0.88823E+00 -0.0515 65 HSO4- 0.15772E-16 -16.8021 0.15106E-16 -16.8209 0.95775E+00 -0.0187 67 S2O3-2 0.22137E-19 -19.6549 0.19655E-19 -19.7065 0.88791E+00 -0.0516 Charge balance for all species = 0.3118E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4991323E-10 -.2328017E-03 -.2346468E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999874E+06 0.0000 3 Cl- 0.1381759E-03 0.1381880E-03 0.4899108E+01 6.4421 4 SO4-- 0.3762621E-08 -.2151025E-08 -.2066279E-03 12.1648 5 HCO3- 0.5951977E-05 0.1307058E-04 0.7975186E+00 5.0764 6 HS- 0.2153698E-05 0.2160580E-05 0.7145368E-01 4.6349 7 H4SiO4 0.1036978E-08 0.4343537E-08 0.4174747E-03 -8.9842 8 Ca++ 0.3845122E-04 0.3897350E-04 0.1561957E+01 16.1741 9 Mg++ 0.7046548E-04 0.7364465E-04 0.1790423E+01 16.4371 10 Fe++ 0.1122308E-09 0.7322898E-08 0.4089560E-03 10.6393 11 Na+ 0.1609420E-03 0.1609656E-03 0.3700514E+01 6.5083 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5738032E-02 -.2327914E-03 -.5505240E-02 0.0000000E+00 2 H2O 0.5550713E+02 0.5550602E+02 0.1105408E-02 0.0000000E+00 3 Cl- 0.1381819E-03 0.1381819E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3030907E-04 -.2150930E-08 0.3031122E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3020215E-05 0.2160485E-05 -.5180700E-05 0.0000000E+00 7 H4SiO4 0.1673286E-02 0.4343345E-08 0.1673281E-02 0.0000000E+00 8 Ca++ 0.3897177E-04 0.3897177E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2606920E-02 0.7364139E-04 0.2533278E-02 0.0000000E+00 10 Fe++ 0.2470701E-03 0.7322574E-08 0.2470628E-03 0.0000000E+00 11 Na+ 0.1609585E-03 0.1609585E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8674E-18 Mass of aqueous solution: 0.999970E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2290000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2348E-04 -4.629 0.1370E-02 -2.863 0.5407 0.5783E-03 greenalite 0.4090E-07 -7.388 0.1520E-04 -4.818 0.6002E-02 0.4899E-05 hematite 0.9166E-04 -4.038 0.1464E-01 -1.834 5.779 0.2775E-02 lizardite 0.8366E-03 -3.077 0.2318 -0.635 91.52 0.8906E-01 magnetite 0.1702E-04 -4.769 0.3939E-02 -2.405 1.555 0.7575E-03 pyrite 0.1257E-04 -4.901 0.1508E-02 -2.822 0.5952 0.3008E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.253299 g Volume = 0.093478 cm3 Porosity: 91.4366% V(tot) - V(min): 0.99812E+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: 0.2290000 g log = -0.6402 Original solution: 999.9993000 g Original solution / Rock added: 4366.81 (Water/Rock Ratio), log = 3.6402 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5706E-06 1.0005 0.1772E-07 0.1771E-07 CH4,gas 0.1219E-03 1.0008 0.3786E-05 0.3783E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1284E-14 1.0000 0.3984E-16 0.3984E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 -0.14541E-10 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.56 -8.75 -2.917 0.11940E+05 -7.752 3 CH4,gas 3.97 -2.45 -6.42 -1.605 0.87612E+04 -5.422 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.29 -17.40 -5.354 0.23738E+05 -16.400 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.20 -21.50 -10.751 0.29334E+05 -21.501 19 ankerite -0.28 -4.32 -4.04 -0.673 0.55088E+04 22 aragonite 2.03 0.61 -1.42 -0.473 0.19361E+04 24 calcite 1.87 0.61 -1.26 -0.420 0.17188E+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 0.14459E+04 34 diamond -4.48 -9.01 -4.53 -1.295 0.61814E+04 37 dolomite,ordered 3.05 1.48 -1.56 -0.261 0.21351E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.01 -4.02 -1.149 0.54873E+04 55 magnesite 2.40 0.87 -1.53 -0.509 0.20845E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.93 -3.17 -1.056 0.43217E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.31 -2.35 -0.214 0.32071E+04 105 dolomite,disordered 4.07 1.48 -2.58 -0.431 0.35264E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.87 -4.13 -0.688 0.56287E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2290000 g New total amount of reactant added: 0.2390000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4670E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2390000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3834088E-03 Osmotic coef. = 0.9848 True ionic strength = .4984681E-03 Chg. balance for total moles = 0.4670E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49704E-10 -10.3036 0.47611E-10 -10.3223 0.95790E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13819E-03 -3.8595 0.13233E-03 -3.8783 0.95766E+00 -0.0188 4 SO4-- 0.37952E-08 -8.4208 0.33695E-08 -8.4724 0.88783E+00 -0.0517 5 HCO3- 0.59342E-05 -5.2266 0.56831E-05 -5.2454 0.95769E+00 -0.0188 6 HS- 0.21629E-05 -5.6650 0.20713E-05 -5.6837 0.95767E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.39506E-04 -4.4033 0.35068E-04 -4.4551 0.88766E+00 -0.0518 9 Mg++ 0.69881E-04 -4.1556 0.62025E-04 -4.2074 0.88758E+00 -0.0518 10 Fe++ 0.11130E-09 -9.9535 0.98790E-10 -10.0053 0.88760E+00 -0.0518 11 Na+ 0.16098E-03 -3.7932 0.15416E-03 -3.8120 0.95765E+00 -0.0188 12 HSiO3- 0.32831E-08 -8.4837 0.31441E-08 -8.5025 0.95766E+00 -0.0188 13 Ca(HSiO3)+ 0.11756E-11 -11.9297 0.11258E-11 -11.9485 0.95769E+00 -0.0188 14 Mg(HSiO3)+ 0.36975E-11 -11.4321 0.35411E-11 -11.4509 0.95769E+00 -0.0188 15 NaHSiO3,aq 0.32759E-10 -10.4847 0.32759E-10 -10.4847 0.10000E+01 0.0000 16 CH4,aq 0.44922E-08 -8.3475 0.44918E-08 -8.3476 0.99991E+00 0.0000 21 CO,aq 0.38418E-19 -19.4155 0.38418E-19 -19.4155 0.10000E+01 0.0000 22 CO2,aq 0.59274E-09 -9.2271 0.59269E-09 -9.2272 0.99991E+00 0.0000 23 CO3-2 0.63717E-05 -5.1957 0.56567E-05 -5.2474 0.88778E+00 -0.0517 24 CaCO3,aq 0.42004E-06 -6.3767 0.42004E-06 -6.3767 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.23125E-08 -8.6359 0.22147E-08 -8.6547 0.95769E+00 -0.0188 26 CaCl+ 0.24670E-08 -8.6078 0.23627E-08 -8.6266 0.95769E+00 -0.0188 27 CaCl2,aq 0.13865E-12 -12.8581 0.13865E-12 -12.8581 0.10000E+01 0.0000 28 CaOH+ 0.11267E-06 -6.9482 0.10790E-06 -6.9670 0.95769E+00 -0.0188 29 CaSO4,aq 0.15208E-10 -10.8179 0.15208E-10 -10.8179 0.10000E+01 0.0000 30 HCl,aq 0.12357E-14 -14.9081 0.12357E-14 -14.9081 0.10000E+01 0.0000 35 FeCl+ 0.94184E-14 -14.0260 0.90199E-14 -14.0448 0.95769E+00 -0.0188 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10542E-08 -8.9771 0.10096E-08 -8.9959 0.95769E+00 -0.0188 40 HFeO2- 0.59957E-08 -8.2222 0.57419E-08 -8.2409 0.95766E+00 -0.0188 41 FeO+ 0.17850E-15 -15.7484 0.17094E-15 -15.7671 0.95769E+00 -0.0188 43 FeO2- 0.83505E-11 -11.0783 0.79970E-11 -11.0971 0.95766E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.33322E-06 -6.4773 0.33322E-06 -6.4773 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.39879E-08 -8.3993 0.38192E-08 -8.4180 0.95769E+00 -0.0188 48 MgCl+ 0.62669E-08 -8.2030 0.60017E-08 -8.2217 0.95769E+00 -0.0188 49 MgOH+ 0.28213E-05 -5.5496 0.27019E-05 -5.5683 0.95769E+00 -0.0188 50 NaCl,aq 0.34000E-08 -8.4685 0.34000E-08 -8.4685 0.10000E+01 0.0000 51 NaOH,aq 0.20307E-07 -7.6924 0.20307E-07 -7.6924 0.10000E+01 0.0000 53 OH- 0.22366E-03 -3.6504 0.21419E-03 -3.6692 0.95764E+00 -0.0188 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12429E-15 -15.9055 0.11035E-15 -15.9572 0.88778E+00 -0.0517 63 SO3-2 0.65221E-17 -17.1856 0.57923E-17 -17.2371 0.88811E+00 -0.0515 65 HSO4- 0.15840E-16 -16.8003 0.15170E-16 -16.8190 0.95772E+00 -0.0188 67 S2O3-2 0.22328E-19 -19.6511 0.19823E-19 -19.7028 0.88778E+00 -0.0517 Charge balance for all species = 0.3183E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4970403E-10 -.2337646E-03 -.2356173E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999874E+06 0.0000 3 Cl- 0.1381851E-03 0.1381972E-03 0.4899436E+01 6.4440 4 SO4-- 0.3795168E-08 -.2085204E-08 -.2003051E-03 12.1721 5 HCO3- 0.5934201E-05 0.1307060E-04 0.7975197E+00 5.0769 6 HS- 0.2162916E-05 0.2169766E-05 0.7175747E-01 4.6385 7 H4SiO4 0.1036978E-08 0.4357695E-08 0.4188356E-03 -8.9842 8 Ca++ 0.3950599E-04 0.4004350E-04 0.1604840E+01 16.1895 9 Mg++ 0.6988110E-04 0.7304587E-04 0.1775865E+01 16.4371 10 Fe++ 0.1113001E-09 0.7343121E-08 0.4100853E-03 10.6393 11 Na+ 0.1609809E-03 0.1610046E-03 0.3701410E+01 6.5103 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5989170E-02 -.2337539E-03 -.5755416E-02 0.0000000E+00 2 H2O 0.5550711E+02 0.5550594E+02 0.1162337E-02 0.0000000E+00 3 Cl- 0.1381909E-03 0.1381909E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3051887E-04 -.2085109E-08 0.3052096E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3152102E-05 0.2169667E-05 -.5321770E-05 0.0000000E+00 7 H4SiO4 0.1746355E-02 0.4357496E-08 0.1746351E-02 0.0000000E+00 8 Ca++ 0.4004167E-04 0.4004167E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2720759E-02 0.7304254E-04 0.2647716E-02 0.0000000E+00 10 Fe++ 0.2578592E-03 0.7342786E-08 0.2578519E-03 0.0000000E+00 11 Na+ 0.1609973E-03 0.1609973E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2168E-18 Mass of aqueous solution: 0.999969E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2832E-04 -4.548 0.1652E-02 -2.782 0.6245 0.6976E-03 greenalite 0.4268E-07 -7.370 0.1587E-04 -4.800 0.5999E-02 0.5113E-05 hematite 0.8333E-04 -4.079 0.1331E-01 -1.876 5.031 0.2522E-02 lizardite 0.8731E-03 -3.059 0.2420 -0.616 91.48 0.9295E-01 magnetite 0.2616E-04 -4.582 0.6055E-02 -2.218 2.289 0.1164E-02 pyrite 0.1260E-04 -4.900 0.1512E-02 -2.821 0.5715 0.3016E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.264494 g Volume = 0.097642 cm3 Porosity: 91.0878% V(tot) - V(min): 0.99796E+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: 0.2390000 g log = -0.6216 Original solution: 999.9993000 g Original solution / Rock added: 4184.10 (Water/Rock Ratio), log = 3.6216 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5665E-06 1.0005 0.1759E-07 0.1758E-07 CH4,gas 0.1210E-03 1.0008 0.3759E-05 0.3756E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1275E-14 1.0000 0.3955E-16 0.3955E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.57 -8.75 -2.918 0.11944E+05 -7.755 3 CH4,gas 3.97 -2.46 -6.42 -1.606 0.87655E+04 -5.425 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.29 -17.40 -5.355 0.23742E+05 -16.403 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.20 -21.50 -10.752 0.29337E+05 -21.503 19 ankerite -0.28 -4.31 -4.03 -0.671 0.54964E+04 22 aragonite 2.03 0.62 -1.41 -0.469 0.19194E+04 24 calcite 1.87 0.62 -1.25 -0.416 0.17021E+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 0.14459E+04 34 diamond -4.48 -9.01 -4.53 -1.295 0.61857E+04 37 dolomite,ordered 3.05 1.49 -1.56 -0.259 0.21227E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.01 -4.03 -1.150 0.54916E+04 55 magnesite 2.40 0.87 -1.53 -0.510 0.20888E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.93 -3.17 -1.057 0.43260E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.31 -2.35 -0.214 0.32114E+04 105 dolomite,disordered 4.07 1.49 -2.58 -0.429 0.35140E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.87 -4.13 -0.688 0.56330E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2390000 g New total amount of reactant added: 0.2490000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4752E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2490000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3843870E-03 Osmotic coef. = 0.9849 True ionic strength = .4999284E-03 Chg. balance for total moles = 0.4752E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49495E-10 -10.3054 0.47410E-10 -10.3241 0.95786E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13819E-03 -3.8595 0.13234E-03 -3.8783 0.95763E+00 -0.0188 4 SO4-- 0.38281E-08 -8.4170 0.33982E-08 -8.4688 0.88770E+00 -0.0517 5 HCO3- 0.59164E-05 -5.2279 0.56659E-05 -5.2467 0.95765E+00 -0.0188 6 HS- 0.21722E-05 -5.6631 0.20802E-05 -5.6819 0.95763E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.40561E-04 -4.3919 0.35999E-04 -4.4437 0.88754E+00 -0.0518 9 Mg++ 0.69300E-04 -4.1593 0.61500E-04 -4.2111 0.88745E+00 -0.0519 10 Fe++ 0.11037E-09 -9.9571 0.97954E-10 -10.0090 0.88747E+00 -0.0518 11 Na+ 0.16102E-03 -3.7931 0.15420E-03 -3.8119 0.95762E+00 -0.0188 12 HSiO3- 0.32972E-08 -8.4819 0.31575E-08 -8.5007 0.95763E+00 -0.0188 13 Ca(HSiO3)+ 0.12120E-11 -11.9165 0.11607E-11 -11.9353 0.95766E+00 -0.0188 14 Mg(HSiO3)+ 0.36820E-11 -11.4339 0.35261E-11 -11.4527 0.95766E+00 -0.0188 15 NaHSiO3,aq 0.32905E-10 -10.4827 0.32905E-10 -10.4827 0.10000E+01 0.0000 16 CH4,aq 0.44596E-08 -8.3507 0.44592E-08 -8.3507 0.99991E+00 0.0000 21 CO,aq 0.38139E-19 -19.4186 0.38139E-19 -19.4186 0.10000E+01 0.0000 22 CO2,aq 0.58844E-09 -9.2303 0.58838E-09 -9.2303 0.99991E+00 0.0000 23 CO3-2 0.63803E-05 -5.1952 0.56636E-05 -5.2469 0.88766E+00 -0.0518 24 CaCO3,aq 0.43172E-06 -6.3648 0.43172E-06 -6.3648 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.23668E-08 -8.6258 0.22666E-08 -8.6446 0.95766E+00 -0.0188 26 CaCl+ 0.25327E-08 -8.5964 0.24255E-08 -8.6152 0.95766E+00 -0.0188 27 CaCl2,aq 0.14234E-12 -12.8467 0.14234E-12 -12.8467 0.10000E+01 0.0000 28 CaOH+ 0.11615E-06 -6.9350 0.11124E-06 -6.9538 0.95766E+00 -0.0188 29 CaSO4,aq 0.15745E-10 -10.8029 0.15745E-10 -10.8029 0.10000E+01 0.0000 30 HCl,aq 0.12305E-14 -14.9099 0.12305E-14 -14.9099 0.10000E+01 0.0000 35 FeCl+ 0.93394E-14 -14.0297 0.89439E-14 -14.0485 0.95766E+00 -0.0188 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10498E-08 -8.9789 0.10053E-08 -8.9977 0.95766E+00 -0.0188 40 HFeO2- 0.60214E-08 -8.2203 0.57663E-08 -8.2391 0.95763E+00 -0.0188 41 FeO+ 0.17775E-15 -15.7502 0.17022E-15 -15.7690 0.95766E+00 -0.0188 43 FeO2- 0.83863E-11 -11.0764 0.80310E-11 -11.0952 0.95763E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.33080E-06 -6.4804 0.33080E-06 -6.4804 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.39423E-08 -8.4042 0.37754E-08 -8.4230 0.95766E+00 -0.0188 48 MgCl+ 0.62143E-08 -8.2066 0.59512E-08 -8.2254 0.95766E+00 -0.0188 49 MgOH+ 0.28094E-05 -5.5514 0.26905E-05 -5.5702 0.95766E+00 -0.0188 50 NaCl,aq 0.34008E-08 -8.4684 0.34008E-08 -8.4684 0.10000E+01 0.0000 51 NaOH,aq 0.20397E-07 -7.6904 0.20397E-07 -7.6904 0.10000E+01 0.0000 53 OH- 0.22462E-03 -3.6485 0.21510E-03 -3.6674 0.95761E+00 -0.0188 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12537E-15 -15.9018 0.11129E-15 -15.9536 0.88766E+00 -0.0518 63 SO3-2 0.65786E-17 -17.1819 0.58417E-17 -17.2335 0.88798E+00 -0.0516 65 HSO4- 0.15908E-16 -16.7984 0.15234E-16 -16.8172 0.95768E+00 -0.0188 67 S2O3-2 0.22522E-19 -19.6474 0.19992E-19 -19.6992 0.88766E+00 -0.0518 Charge balance for all species = 0.2971E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4949516E-10 -.2347342E-03 -.2365946E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999874E+06 0.0000 3 Cl- 0.1381944E-03 0.1382065E-03 0.4899764E+01 6.4458 4 SO4-- 0.3828085E-08 -.2019129E-08 -.1939580E-03 12.1795 5 HCO3- 0.5916396E-05 0.1307062E-04 0.7975208E+00 5.0774 6 HS- 0.2172199E-05 0.2179016E-05 0.7206338E-01 4.6422 7 H4SiO4 0.1036978E-08 0.4371953E-08 0.4202059E-03 -8.9842 8 Ca++ 0.4056072E-04 0.4111351E-04 0.1647723E+01 16.2046 9 Mg++ 0.6930008E-04 0.7245048E-04 0.1761390E+01 16.4371 10 Fe++ 0.1103747E-09 0.7363534E-08 0.4112253E-03 10.6393 11 Na+ 0.1610198E-03 0.1610436E-03 0.3702307E+01 6.5122 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6240309E-02 -.2347232E-03 -.6005586E-02 0.0000000E+00 2 H2O 0.5550708E+02 0.5550587E+02 0.1219260E-02 0.0000000E+00 3 Cl- 0.1382000E-03 0.1382000E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3072868E-04 -.2019034E-08 0.3073070E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3283989E-05 0.2178914E-05 -.5462903E-05 0.0000000E+00 7 H4SiO4 0.1819424E-02 0.4371747E-08 0.1819420E-02 0.0000000E+00 8 Ca++ 0.4111157E-04 0.4111157E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2834598E-02 0.7244707E-04 0.2762151E-02 0.0000000E+00 10 Fe++ 0.2686483E-03 0.7363187E-08 0.2686410E-03 0.0000000E+00 11 Na+ 0.1610360E-03 0.1610360E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999967E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2490000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.3315E-04 -4.479 0.1934E-02 -2.714 0.7015 0.8167E-03 greenalite 0.4447E-07 -7.352 0.1653E-04 -4.782 0.5996E-02 0.5327E-05 hematite 0.7499E-04 -4.125 0.1198E-01 -1.922 4.344 0.2270E-02 lizardite 0.9097E-03 -3.041 0.2521 -0.598 91.43 0.9684E-01 magnetite 0.3530E-04 -4.452 0.8171E-02 -2.088 2.964 0.1571E-02 pyrite 0.1263E-04 -4.898 0.1516E-02 -2.819 0.5498 0.3024E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.275689 g Volume = 0.101806 cm3 Porosity: 90.7415% V(tot) - V(min): 0.99779E+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: 0.2490000 g log = -0.6038 Original solution: 999.9993000 g Original solution / Rock added: 4016.06 (Water/Rock Ratio), log = 3.6038 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5624E-06 1.0005 0.1746E-07 0.1745E-07 CH4,gas 0.1201E-03 1.0008 0.3731E-05 0.3729E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1265E-14 1.0000 0.3927E-16 0.3927E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.57 -8.76 -2.919 0.11948E+05 -7.758 3 CH4,gas 3.97 -2.46 -6.43 -1.607 0.87698E+04 -5.428 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.29 -17.41 -5.356 0.23747E+05 -16.406 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.20 -21.51 -10.753 0.29339E+05 -21.505 19 ankerite -0.28 -4.30 -4.02 -0.670 0.54845E+04 22 aragonite 2.03 0.63 -1.39 -0.465 0.19032E+04 24 calcite 1.87 0.63 -1.24 -0.412 0.16859E+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 0.14459E+04 34 diamond -4.48 -9.02 -4.54 -1.296 0.61900E+04 37 dolomite,ordered 3.05 1.50 -1.55 -0.258 0.21108E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.02 -4.03 -1.151 0.54959E+04 55 magnesite 2.40 0.87 -1.53 -0.511 0.20931E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.93 -3.17 -1.058 0.43303E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.30 -2.36 -0.214 0.32157E+04 105 dolomite,disordered 4.07 1.50 -2.57 -0.428 0.35021E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.87 -4.13 -0.689 0.56373E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2490000 g New total amount of reactant added: 0.2590000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4746E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2590000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3853719E-03 Osmotic coef. = 0.9850 True ionic strength = .5013987E-03 Chg. balance for total moles = 0.4746E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49287E-10 -10.3073 0.47208E-10 -10.3260 0.95783E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13820E-03 -3.8595 0.13234E-03 -3.8783 0.95759E+00 -0.0188 4 SO4-- 0.38614E-08 -8.4133 0.34273E-08 -8.4651 0.88757E+00 -0.0518 5 HCO3- 0.58986E-05 -5.2293 0.56486E-05 -5.2481 0.95762E+00 -0.0188 6 HS- 0.21815E-05 -5.6612 0.20890E-05 -5.6801 0.95760E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.41615E-04 -4.3807 0.36930E-04 -4.4326 0.88741E+00 -0.0519 9 Mg++ 0.68722E-04 -4.1629 0.60979E-04 -4.2148 0.88732E+00 -0.0519 10 Fe++ 0.10945E-09 -9.9608 0.97124E-10 -10.0127 0.88734E+00 -0.0519 11 Na+ 0.16106E-03 -3.7930 0.15423E-03 -3.8118 0.95758E+00 -0.0188 12 HSiO3- 0.33114E-08 -8.4800 0.31709E-08 -8.4988 0.95759E+00 -0.0188 13 Ca(HSiO3)+ 0.12487E-11 -11.9036 0.11957E-11 -11.9224 0.95762E+00 -0.0188 14 Mg(HSiO3)+ 0.36664E-11 -11.4358 0.35111E-11 -11.4546 0.95762E+00 -0.0188 15 NaHSiO3,aq 0.33052E-10 -10.4808 0.33052E-10 -10.4808 0.10000E+01 0.0000 16 CH4,aq 0.44271E-08 -8.3539 0.44267E-08 -8.3539 0.99991E+00 0.0000 21 CO,aq 0.37861E-19 -19.4218 0.37861E-19 -19.4218 0.10000E+01 0.0000 22 CO2,aq 0.58415E-09 -9.2335 0.58410E-09 -9.2335 0.99991E+00 0.0000 23 CO3-2 0.63889E-05 -5.1946 0.56704E-05 -5.2464 0.88753E+00 -0.0518 24 CaCO3,aq 0.44341E-06 -6.3532 0.44341E-06 -6.3532 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.24207E-08 -8.6161 0.23181E-08 -8.6349 0.95762E+00 -0.0188 26 CaCl+ 0.25984E-08 -8.5853 0.24883E-08 -8.6041 0.95762E+00 -0.0188 27 CaCl2,aq 0.14603E-12 -12.8355 0.14603E-12 -12.8355 0.10000E+01 0.0000 28 CaOH+ 0.11967E-06 -6.9220 0.11460E-06 -6.9408 0.95762E+00 -0.0188 29 CaSO4,aq 0.16290E-10 -10.7881 0.16290E-10 -10.7881 0.10000E+01 0.0000 30 HCl,aq 0.12254E-14 -14.9117 0.12254E-14 -14.9117 0.10000E+01 0.0000 35 FeCl+ 0.92608E-14 -14.0334 0.88684E-14 -14.0522 0.95762E+00 -0.0188 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10453E-08 -8.9807 0.10010E-08 -8.9995 0.95762E+00 -0.0188 40 HFeO2- 0.60473E-08 -8.2184 0.57909E-08 -8.2373 0.95759E+00 -0.0188 41 FeO+ 0.17700E-15 -15.7520 0.16950E-15 -15.7708 0.95762E+00 -0.0188 43 FeO2- 0.84224E-11 -11.0746 0.80653E-11 -11.0934 0.95759E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.32839E-06 -6.4836 0.32839E-06 -6.4836 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.38971E-08 -8.4093 0.37320E-08 -8.4281 0.95762E+00 -0.0188 48 MgCl+ 0.61620E-08 -8.2103 0.59009E-08 -8.2291 0.95762E+00 -0.0188 49 MgOH+ 0.27976E-05 -5.5532 0.26790E-05 -5.5720 0.95762E+00 -0.0188 50 NaCl,aq 0.34016E-08 -8.4683 0.34016E-08 -8.4683 0.10000E+01 0.0000 51 NaOH,aq 0.20488E-07 -7.6885 0.20488E-07 -7.6885 0.10000E+01 0.0000 53 OH- 0.22559E-03 -3.6467 0.21602E-03 -3.6655 0.95758E+00 -0.0188 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12646E-15 -15.8980 0.11224E-15 -15.9499 0.88753E+00 -0.0518 63 SO3-2 0.66358E-17 -17.1781 0.58917E-17 -17.2298 0.88785E+00 -0.0517 65 HSO4- 0.15976E-16 -16.7965 0.15299E-16 -16.8153 0.95765E+00 -0.0188 67 S2O3-2 0.22718E-19 -19.6436 0.20163E-19 -19.6955 0.88753E+00 -0.0518 Charge balance for all species = 0.3436E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4928663E-10 -.2357105E-03 -.2375786E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999873E+06 0.0000 3 Cl- 0.1382036E-03 0.1382158E-03 0.4900092E+01 6.4477 4 SO4-- 0.3861375E-08 -.1952798E-08 -.1875861E-03 12.1869 5 HCO3- 0.5898562E-05 0.1307063E-04 0.7975218E+00 5.0779 6 HS- 0.2181546E-05 0.2188331E-05 0.7237143E-01 4.6459 7 H4SiO4 0.1036978E-08 0.4386309E-08 0.4215857E-03 -8.9842 8 Ca++ 0.4161540E-04 0.4218352E-04 0.1690606E+01 16.2193 9 Mg++ 0.6872242E-04 0.7185848E-04 0.1746998E+01 16.4371 10 Fe++ 0.1094546E-09 0.7384138E-08 0.4123760E-03 10.6393 11 Na+ 0.1610587E-03 0.1610826E-03 0.3703203E+01 6.5141 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6491447E-02 -.2356991E-03 -.6255748E-02 0.0000000E+00 2 H2O 0.5550706E+02 0.5550579E+02 0.1276175E-02 0.0000000E+00 3 Cl- 0.1382091E-03 0.1382091E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3093849E-04 -.1952703E-08 0.3094044E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3415877E-05 0.2188225E-05 -.5604101E-05 0.0000000E+00 7 H4SiO4 0.1892493E-02 0.4386096E-08 0.1892489E-02 0.0000000E+00 8 Ca++ 0.4218147E-04 0.4218147E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2948437E-02 0.7185499E-04 0.2876583E-02 0.0000000E+00 10 Fe++ 0.2794374E-03 0.7383780E-08 0.2794300E-03 0.0000000E+00 11 Na+ 0.1610748E-03 0.1610748E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3253E-18 Mass of aqueous solution: 0.999966E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2590000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.3799E-04 -4.420 0.2216E-02 -2.654 0.7724 0.9357E-03 greenalite 0.4626E-07 -7.335 0.1719E-04 -4.765 0.5994E-02 0.5541E-05 hematite 0.6666E-04 -4.176 0.1065E-01 -1.973 3.711 0.2018E-02 lizardite 0.9462E-03 -3.024 0.2622 -0.581 91.40 0.1007 magnetite 0.4444E-04 -4.352 0.1029E-01 -1.988 3.586 0.1978E-02 pyrite 0.1267E-04 -4.897 0.1520E-02 -2.818 0.5298 0.3033E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.286884 g Volume = 0.105970 cm3 Porosity: 90.3978% V(tot) - V(min): 0.99763E+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: 0.2590000 g log = -0.5867 Original solution: 999.9993000 g Original solution / Rock added: 3861.00 (Water/Rock Ratio), log = 3.5867 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5583E-06 1.0005 0.1733E-07 0.1733E-07 CH4,gas 0.1193E-03 1.0008 0.3704E-05 0.3701E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1256E-14 1.0000 0.3898E-16 0.3898E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.57 -8.76 -2.920 0.11953E+05 -7.761 3 CH4,gas 3.97 -2.46 -6.43 -1.608 0.87741E+04 -5.431 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.30 -17.41 -5.357 0.23751E+05 -16.409 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.20 -21.51 -10.753 0.29342E+05 -21.507 19 ankerite -0.28 -4.29 -4.01 -0.669 0.54730E+04 22 aragonite 2.03 0.65 -1.38 -0.461 0.18873E+04 24 calcite 1.87 0.65 -1.22 -0.408 0.16701E+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 0.14459E+04 34 diamond -4.48 -9.02 -4.54 -1.297 0.61944E+04 37 dolomite,ordered 3.05 1.51 -1.54 -0.256 0.20993E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.02 -4.03 -1.152 0.55002E+04 55 magnesite 2.40 0.86 -1.54 -0.512 0.20975E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.93 -3.18 -1.059 0.43346E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.30 -2.36 -0.215 0.32201E+04 105 dolomite,disordered 4.07 1.51 -2.56 -0.426 0.34906E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.86 -4.14 -0.689 0.56416E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2590000 g New total amount of reactant added: 0.2690000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4827E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2690000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3863638E-03 Osmotic coef. = 0.9850 True ionic strength = .5028790E-03 Chg. balance for total moles = 0.4827E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49078E-10 -10.3091 0.47007E-10 -10.3278 0.95779E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13821E-03 -3.8595 0.13235E-03 -3.8783 0.95756E+00 -0.0188 4 SO4-- 0.38950E-08 -8.4095 0.34566E-08 -8.4613 0.88745E+00 -0.0519 5 HCO3- 0.58807E-05 -5.2306 0.56313E-05 -5.2494 0.95758E+00 -0.0188 6 HS- 0.21910E-05 -5.6594 0.20980E-05 -5.6782 0.95756E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.42670E-04 -4.3699 0.37860E-04 -4.4218 0.88728E+00 -0.0519 9 Mg++ 0.68148E-04 -4.1665 0.60461E-04 -4.2185 0.88719E+00 -0.0520 10 Fe++ 0.10854E-09 -9.9644 0.96298E-10 -10.0164 0.88721E+00 -0.0520 11 Na+ 0.16110E-03 -3.7929 0.15426E-03 -3.8118 0.95755E+00 -0.0188 12 HSiO3- 0.33256E-08 -8.4781 0.31845E-08 -8.4970 0.95756E+00 -0.0188 13 Ca(HSiO3)+ 0.12856E-11 -11.8909 0.12311E-11 -11.9097 0.95759E+00 -0.0188 14 Mg(HSiO3)+ 0.36510E-11 -11.4376 0.34961E-11 -11.4564 0.95759E+00 -0.0188 15 NaHSiO3,aq 0.33201E-10 -10.4789 0.33201E-10 -10.4789 0.10000E+01 0.0000 16 CH4,aq 0.43948E-08 -8.3571 0.43944E-08 -8.3571 0.99991E+00 0.0000 21 CO,aq 0.37584E-19 -19.4250 0.37584E-19 -19.4250 0.10000E+01 0.0000 22 CO2,aq 0.57988E-09 -9.2367 0.57983E-09 -9.2367 0.99991E+00 0.0000 23 CO3-2 0.63975E-05 -5.1940 0.56772E-05 -5.2459 0.88740E+00 -0.0519 24 CaCO3,aq 0.45513E-06 -6.3419 0.45513E-06 -6.3419 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.24742E-08 -8.6066 0.23692E-08 -8.6254 0.95759E+00 -0.0188 26 CaCl+ 0.26640E-08 -8.5745 0.25510E-08 -8.5933 0.95759E+00 -0.0188 27 CaCl2,aq 0.14972E-12 -12.8247 0.14972E-12 -12.8247 0.10000E+01 0.0000 28 CaOH+ 0.12321E-06 -6.9093 0.11799E-06 -6.9282 0.95759E+00 -0.0188 29 CaSO4,aq 0.16844E-10 -10.7736 0.16844E-10 -10.7736 0.10000E+01 0.0000 30 HCl,aq 0.12202E-14 -14.9136 0.12202E-14 -14.9136 0.10000E+01 0.0000 35 FeCl+ 0.91827E-14 -14.0370 0.87932E-14 -14.0559 0.95759E+00 -0.0188 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10409E-08 -8.9826 0.99678E-09 -9.0014 0.95759E+00 -0.0188 40 HFeO2- 0.60734E-08 -8.2166 0.58157E-08 -8.2354 0.95756E+00 -0.0188 41 FeO+ 0.17625E-15 -15.7539 0.16877E-15 -15.7727 0.95759E+00 -0.0188 43 FeO2- 0.84588E-11 -11.0727 0.80998E-11 -11.0915 0.95756E+00 -0.0188 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.32599E-06 -6.4868 0.32599E-06 -6.4868 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.38523E-08 -8.4143 0.36889E-08 -8.4331 0.95759E+00 -0.0188 48 MgCl+ 0.61100E-08 -8.2140 0.58509E-08 -8.2328 0.95759E+00 -0.0188 49 MgOH+ 0.27858E-05 -5.5551 0.26676E-05 -5.5739 0.95759E+00 -0.0188 50 NaCl,aq 0.34024E-08 -8.4682 0.34024E-08 -8.4682 0.10000E+01 0.0000 51 NaOH,aq 0.20580E-07 -7.6866 0.20580E-07 -7.6866 0.10000E+01 0.0000 53 OH- 0.22656E-03 -3.6448 0.21694E-03 -3.6637 0.95754E+00 -0.0188 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12757E-15 -15.8943 0.11320E-15 -15.9461 0.88740E+00 -0.0519 63 SO3-2 0.66937E-17 -17.1743 0.59422E-17 -17.2261 0.88773E+00 -0.0517 65 HSO4- 0.16045E-16 -16.7947 0.15365E-16 -16.8135 0.95761E+00 -0.0188 67 S2O3-2 0.22916E-19 -19.6399 0.20335E-19 -19.6917 0.88740E+00 -0.0519 Charge balance for all species = 0.3642E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4907846E-10 -.2366936E-03 -.2385695E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999873E+06 0.0000 3 Cl- 0.1382129E-03 0.1382250E-03 0.4900421E+01 6.4496 4 SO4-- 0.3895044E-08 -.1886207E-08 -.1811894E-03 12.1943 5 HCO3- 0.5880700E-05 0.1307065E-04 0.7975229E+00 5.0784 6 HS- 0.2190958E-05 0.2197710E-05 0.7268161E-01 4.6496 7 H4SiO4 0.1036978E-08 0.4400764E-08 0.4229750E-03 -8.9842 8 Ca++ 0.4267003E-04 0.4325353E-04 0.1733490E+01 16.2339 9 Mg++ 0.6814814E-04 0.7126988E-04 0.1732688E+01 16.4371 10 Fe++ 0.1085400E-09 0.7404935E-08 0.4135373E-03 10.6393 11 Na+ 0.1610976E-03 0.1611216E-03 0.3704099E+01 6.5161 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6742586E-02 -.2366818E-03 -.6505904E-02 0.0000000E+00 2 H2O 0.5550704E+02 0.5550571E+02 0.1333084E-02 0.0000000E+00 3 Cl- 0.1382181E-03 0.1382181E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3114830E-04 -.1886113E-08 0.3115018E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3547764E-05 0.2197601E-05 -.5745364E-05 0.0000000E+00 7 H4SiO4 0.1965563E-02 0.4400545E-08 0.1965558E-02 0.0000000E+00 8 Ca++ 0.4325137E-04 0.4325137E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3062277E-02 0.7126633E-04 0.2991010E-02 0.0000000E+00 10 Fe++ 0.2902265E-03 0.7404565E-08 0.2902191E-03 0.0000000E+00 11 Na+ 0.1611135E-03 0.1611135E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999965E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2690000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.4282E-04 -4.368 0.2498E-02 -2.602 0.8379 0.1055E-02 greenalite 0.4804E-07 -7.318 0.1786E-04 -4.748 0.5991E-02 0.5755E-05 hematite 0.5832E-04 -4.234 0.9314E-02 -2.031 3.125 0.1765E-02 lizardite 0.9827E-03 -3.008 0.2723 -0.565 91.36 0.1046 magnetite 0.5358E-04 -4.271 0.1240E-01 -1.906 4.161 0.2385E-02 pyrite 0.1270E-04 -4.896 0.1524E-02 -2.817 0.5113 0.3041E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.298079 g Volume = 0.110134 cm3 Porosity: 90.0565% V(tot) - V(min): 0.99747E+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: 0.2690000 g log = -0.5702 Original solution: 999.9993000 g Original solution / Rock added: 3717.47 (Water/Rock Ratio), log = 3.5702 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5542E-06 1.0005 0.1721E-07 0.1720E-07 CH4,gas 0.1184E-03 1.0008 0.3677E-05 0.3674E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1247E-14 1.0000 0.3870E-16 0.3870E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.58 -8.76 -2.921 0.11957E+05 -7.764 3 CH4,gas 3.97 -2.47 -6.43 -1.609 0.87785E+04 -5.434 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.30 -17.41 -5.358 0.23755E+05 -16.412 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.21 -21.51 -10.754 0.29344E+05 -21.509 19 ankerite -0.28 -4.28 -4.00 -0.667 0.54619E+04 22 aragonite 2.03 0.66 -1.37 -0.457 0.18719E+04 24 calcite 1.87 0.66 -1.21 -0.404 0.16546E+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 0.14459E+04 34 diamond -4.48 -9.02 -4.54 -1.298 0.61987E+04 37 dolomite,ordered 3.05 1.52 -1.53 -0.255 0.20882E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.02 -4.03 -1.153 0.55046E+04 55 magnesite 2.40 0.86 -1.54 -0.514 0.21018E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.94 -3.18 -1.060 0.43390E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.30 -2.36 -0.215 0.32244E+04 105 dolomite,disordered 4.07 1.52 -2.55 -0.425 0.34795E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.86 -4.14 -0.690 0.56460E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2690000 g New total amount of reactant added: 0.2790000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4822E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2790000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3873625E-03 Osmotic coef. = 0.9851 True ionic strength = .5043694E-03 Chg. balance for total moles = 0.4822E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48871E-10 -10.3110 0.46806E-10 -10.3297 0.95776E+00 -0.0187 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13822E-03 -3.8594 0.13235E-03 -3.8783 0.95752E+00 -0.0189 4 SO4-- 0.39291E-08 -8.4057 0.34864E-08 -8.4576 0.88732E+00 -0.0519 5 HCO3- 0.58628E-05 -5.2319 0.56139E-05 -5.2507 0.95755E+00 -0.0188 6 HS- 0.22004E-05 -5.6575 0.21070E-05 -5.6763 0.95753E+00 -0.0188 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.43725E-04 -4.3593 0.38790E-04 -4.4113 0.88715E+00 -0.0520 9 Mg++ 0.67577E-04 -4.1702 0.59945E-04 -4.2222 0.88706E+00 -0.0520 10 Fe++ 0.10763E-09 -9.9681 0.95477E-10 -10.0201 0.88708E+00 -0.0520 11 Na+ 0.16114E-03 -3.7928 0.15429E-03 -3.8117 0.95751E+00 -0.0189 12 HSiO3- 0.33400E-08 -8.4762 0.31982E-08 -8.4951 0.95752E+00 -0.0189 13 Ca(HSiO3)+ 0.13229E-11 -11.8785 0.12668E-11 -11.8973 0.95755E+00 -0.0188 14 Mg(HSiO3)+ 0.36355E-11 -11.4394 0.34812E-11 -11.4583 0.95755E+00 -0.0188 15 NaHSiO3,aq 0.33350E-10 -10.4769 0.33350E-10 -10.4769 0.10000E+01 0.0000 16 CH4,aq 0.43625E-08 -8.3603 0.43621E-08 -8.3603 0.99991E+00 0.0000 21 CO,aq 0.37309E-19 -19.4282 0.37309E-19 -19.4282 0.10000E+01 0.0000 22 CO2,aq 0.57562E-09 -9.2399 0.57557E-09 -9.2399 0.99991E+00 0.0000 23 CO3-2 0.64061E-05 -5.1934 0.56840E-05 -5.2453 0.88727E+00 -0.0519 24 CaCO3,aq 0.46687E-06 -6.3308 0.46687E-06 -6.3308 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.25272E-08 -8.5974 0.24200E-08 -8.6162 0.95755E+00 -0.0188 26 CaCl+ 0.27296E-08 -8.5639 0.26138E-08 -8.5827 0.95755E+00 -0.0188 27 CaCl2,aq 0.15341E-12 -12.8142 0.15341E-12 -12.8142 0.10000E+01 0.0000 28 CaOH+ 0.12679E-06 -6.8969 0.12140E-06 -6.9158 0.95755E+00 -0.0188 29 CaSO4,aq 0.17406E-10 -10.7593 0.17406E-10 -10.7593 0.10000E+01 0.0000 30 HCl,aq 0.12150E-14 -14.9154 0.12150E-14 -14.9154 0.10000E+01 0.0000 35 FeCl+ 0.91050E-14 -14.0407 0.87186E-14 -14.0596 0.95755E+00 -0.0188 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10365E-08 -8.9844 0.99252E-09 -9.0033 0.95755E+00 -0.0188 40 HFeO2- 0.60997E-08 -8.2147 0.58406E-08 -8.2335 0.95752E+00 -0.0189 41 FeO+ 0.17550E-15 -15.7557 0.16805E-15 -15.7746 0.95755E+00 -0.0188 43 FeO2- 0.84954E-11 -11.0708 0.81345E-11 -11.0897 0.95752E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.32360E-06 -6.4900 0.32360E-06 -6.4900 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.38078E-08 -8.4193 0.36462E-08 -8.4382 0.95755E+00 -0.0188 48 MgCl+ 0.60584E-08 -8.2176 0.58012E-08 -8.2365 0.95755E+00 -0.0188 49 MgOH+ 0.27740E-05 -5.5569 0.26562E-05 -5.5757 0.95755E+00 -0.0188 50 NaCl,aq 0.34032E-08 -8.4681 0.34032E-08 -8.4681 0.10000E+01 0.0000 51 NaOH,aq 0.20673E-07 -7.6846 0.20673E-07 -7.6846 0.10000E+01 0.0000 53 OH- 0.22754E-03 -3.6429 0.21787E-03 -3.6618 0.95751E+00 -0.0189 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12868E-15 -15.8905 0.11418E-15 -15.9424 0.88727E+00 -0.0519 63 SO3-2 0.67522E-17 -17.1706 0.59932E-17 -17.2223 0.88760E+00 -0.0518 65 HSO4- 0.16114E-16 -16.7928 0.15431E-16 -16.8116 0.95758E+00 -0.0188 67 S2O3-2 0.23116E-19 -19.6361 0.20510E-19 -19.6880 0.88727E+00 -0.0519 Charge balance for all species = 0.3354E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4887065E-10 -.2376834E-03 -.2395671E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999873E+06 0.0000 3 Cl- 0.1382221E-03 0.1382343E-03 0.4900749E+01 6.4514 4 SO4-- 0.3929093E-08 -.1819355E-08 -.1747676E-03 12.2018 5 HCO3- 0.5862811E-05 0.1307067E-04 0.7975240E+00 5.0790 6 HS- 0.2200434E-05 0.2207154E-05 0.7299394E-01 4.6534 7 H4SiO4 0.1036978E-08 0.4415320E-08 0.4243740E-03 -8.9842 8 Ca++ 0.4372462E-04 0.4432355E-04 0.1776373E+01 16.2481 9 Mg++ 0.6757725E-04 0.7068471E-04 0.1718461E+01 16.4371 10 Fe++ 0.1076307E-09 0.7425924E-08 0.4147095E-03 10.6393 11 Na+ 0.1611365E-03 0.1611606E-03 0.3704995E+01 6.5180 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6993724E-02 -.2376713E-03 -.6756053E-02 0.0000000E+00 2 H2O 0.5550702E+02 0.5550563E+02 0.1389986E-02 0.0000000E+00 3 Cl- 0.1382272E-03 0.1382272E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3135811E-04 -.1819261E-08 0.3135992E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3679651E-05 0.2207041E-05 -.5886692E-05 0.0000000E+00 7 H4SiO4 0.2038632E-02 0.4415093E-08 0.2038627E-02 0.0000000E+00 8 Ca++ 0.4432127E-04 0.4432127E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3176116E-02 0.7068108E-04 0.3105435E-02 0.0000000E+00 10 Fe++ 0.3010156E-03 0.7425543E-08 0.3010082E-03 0.0000000E+00 11 Na+ 0.1611523E-03 0.1611523E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4337E-18 Mass of aqueous solution: 0.999963E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2790000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.4764E-04 -4.322 0.2779E-02 -2.556 0.8986 0.1174E-02 greenalite 0.4983E-07 -7.303 0.1852E-04 -4.732 0.5989E-02 0.5969E-05 hematite 0.4999E-04 -4.301 0.7983E-02 -2.098 2.581 0.1513E-02 lizardite 0.1019E-02 -2.992 0.2824 -0.549 91.33 0.1085 magnetite 0.6272E-04 -4.203 0.1452E-01 -1.838 4.694 0.2792E-02 pyrite 0.1274E-04 -4.895 0.1528E-02 -2.816 0.4941 0.3049E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.309274 g Volume = 0.114298 cm3 Porosity: 89.7177% V(tot) - V(min): 0.99730E+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: 0.2790000 g log = -0.5544 Original solution: 999.9993000 g Original solution / Rock added: 3584.23 (Water/Rock Ratio), log = 3.5544 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5501E-06 1.0005 0.1708E-07 0.1707E-07 CH4,gas 0.1175E-03 1.0008 0.3650E-05 0.3647E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1238E-14 1.0000 0.3841E-16 0.3841E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8967E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.58 -8.77 -2.922 0.11961E+05 -7.767 3 CH4,gas 3.97 -2.47 -6.44 -1.609 0.87828E+04 -5.438 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.30 -17.42 -5.359 0.23760E+05 -16.416 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.21 -21.51 -10.755 0.29347E+05 -21.511 19 ankerite -0.28 -4.27 -4.00 -0.666 0.54512E+04 22 aragonite 2.03 0.67 -1.36 -0.454 0.18568E+04 24 calcite 1.87 0.67 -1.20 -0.401 0.16395E+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 0.14459E+04 34 diamond -4.48 -9.02 -4.55 -1.299 0.62031E+04 37 dolomite,ordered 3.05 1.52 -1.52 -0.254 0.20775E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.02 -4.04 -1.154 0.55089E+04 55 magnesite 2.40 0.86 -1.54 -0.515 0.21062E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.94 -3.18 -1.061 0.43434E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.29 -2.37 -0.215 0.32288E+04 105 dolomite,disordered 4.07 1.52 -2.54 -0.424 0.34688E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.86 -4.14 -0.690 0.56503E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2790000 g New total amount of reactant added: 0.2890000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4903E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2890000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3883681E-03 Osmotic coef. = 0.9852 True ionic strength = .5058699E-03 Chg. balance for total moles = 0.4903E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48663E-10 -10.3128 0.46606E-10 -10.3316 0.95773E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13823E-03 -3.8594 0.13235E-03 -3.8783 0.95749E+00 -0.0189 4 SO4-- 0.39635E-08 -8.4019 0.35164E-08 -8.4539 0.88719E+00 -0.0520 5 HCO3- 0.58449E-05 -5.2332 0.55966E-05 -5.2521 0.95751E+00 -0.0189 6 HS- 0.22100E-05 -5.6556 0.21160E-05 -5.6745 0.95749E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.44779E-04 -4.3489 0.39720E-04 -4.4010 0.88702E+00 -0.0521 9 Mg++ 0.67010E-04 -4.1739 0.59433E-04 -4.2260 0.88693E+00 -0.0521 10 Fe++ 0.10673E-09 -9.9717 0.94662E-10 -10.0238 0.88695E+00 -0.0521 11 Na+ 0.16118E-03 -3.7927 0.15432E-03 -3.8116 0.95748E+00 -0.0189 12 HSiO3- 0.33545E-08 -8.4744 0.32119E-08 -8.4932 0.95749E+00 -0.0189 13 Ca(HSiO3)+ 0.13605E-11 -11.8663 0.13027E-11 -11.8852 0.95752E+00 -0.0189 14 Mg(HSiO3)+ 0.36201E-11 -11.4413 0.34663E-11 -11.4601 0.95752E+00 -0.0189 15 NaHSiO3,aq 0.33500E-10 -10.4750 0.33500E-10 -10.4750 0.10000E+01 0.0000 16 CH4,aq 0.43304E-08 -8.3635 0.43300E-08 -8.3635 0.99991E+00 0.0000 21 CO,aq 0.37034E-19 -19.4314 0.37034E-19 -19.4314 0.10000E+01 0.0000 22 CO2,aq 0.57139E-09 -9.2431 0.57134E-09 -9.2431 0.99991E+00 0.0000 23 CO3-2 0.64147E-05 -5.1928 0.56908E-05 -5.2448 0.88714E+00 -0.0520 24 CaCO3,aq 0.47863E-06 -6.3200 0.47863E-06 -6.3200 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.25799E-08 -8.5884 0.24703E-08 -8.6073 0.95752E+00 -0.0189 26 CaCl+ 0.27952E-08 -8.5536 0.26765E-08 -8.5724 0.95752E+00 -0.0189 27 CaCl2,aq 0.15709E-12 -12.8038 0.15709E-12 -12.8038 0.10000E+01 0.0000 28 CaOH+ 0.13039E-06 -6.8848 0.12485E-06 -6.9036 0.95752E+00 -0.0189 29 CaSO4,aq 0.17977E-10 -10.7453 0.17977E-10 -10.7453 0.10000E+01 0.0000 30 HCl,aq 0.12098E-14 -14.9173 0.12098E-14 -14.9173 0.10000E+01 0.0000 35 FeCl+ 0.90279E-14 -14.0444 0.86443E-14 -14.0633 0.95752E+00 -0.0189 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10321E-08 -8.9863 0.98827E-09 -9.0051 0.95752E+00 -0.0189 40 HFeO2- 0.61261E-08 -8.2128 0.58657E-08 -8.2317 0.95749E+00 -0.0189 41 FeO+ 0.17476E-15 -15.7576 0.16733E-15 -15.7764 0.95752E+00 -0.0189 43 FeO2- 0.85322E-11 -11.0689 0.81695E-11 -11.0878 0.95749E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.32122E-06 -6.4932 0.32122E-06 -6.4932 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.37638E-08 -8.4244 0.36039E-08 -8.4432 0.95752E+00 -0.0189 48 MgCl+ 0.60070E-08 -8.2213 0.57518E-08 -8.2402 0.95752E+00 -0.0189 49 MgOH+ 0.27622E-05 -5.5587 0.26449E-05 -5.5776 0.95752E+00 -0.0189 50 NaCl,aq 0.34040E-08 -8.4680 0.34040E-08 -8.4680 0.10000E+01 0.0000 51 NaOH,aq 0.20766E-07 -7.6827 0.20766E-07 -7.6827 0.10000E+01 0.0000 53 OH- 0.22853E-03 -3.6411 0.21881E-03 -3.6599 0.95747E+00 -0.0189 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.12981E-15 -15.8867 0.11516E-15 -15.9387 0.88714E+00 -0.0520 63 SO3-2 0.68114E-17 -17.1668 0.60449E-17 -17.2186 0.88747E+00 -0.0518 65 HSO4- 0.16184E-16 -16.7909 0.15497E-16 -16.8098 0.95754E+00 -0.0188 67 S2O3-2 0.23319E-19 -19.6323 0.20687E-19 -19.6843 0.88714E+00 -0.0520 Charge balance for all species = 0.3470E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4866320E-10 -.2386801E-03 -.2405717E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999872E+06 0.0000 3 Cl- 0.1382314E-03 0.1382436E-03 0.4901077E+01 6.4533 4 SO4-- 0.3963528E-08 -.1752238E-08 -.1683203E-03 12.2092 5 HCO3- 0.5844896E-05 0.1307069E-04 0.7975251E+00 5.0795 6 HS- 0.2209976E-05 0.2216664E-05 0.7330842E-01 4.6571 7 H4SiO4 0.1036978E-08 0.4429975E-08 0.4257826E-03 -8.9842 8 Ca++ 0.4477916E-04 0.4539357E-04 0.1819257E+01 16.2621 9 Mg++ 0.6700976E-04 0.7010297E-04 0.1704318E+01 16.4371 10 Fe++ 0.1067268E-09 0.7447107E-08 0.4158925E-03 10.6393 11 Na+ 0.1611753E-03 0.1611995E-03 0.3705891E+01 6.5200 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7244863E-02 -.2386675E-03 -.7006195E-02 0.0000000E+00 2 H2O 0.5550700E+02 0.5550556E+02 0.1446881E-02 0.0000000E+00 3 Cl- 0.1382363E-03 0.1382363E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3156791E-04 -.1752145E-08 0.3156967E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3811538E-05 0.2216547E-05 -.6028085E-05 0.0000000E+00 7 H4SiO4 0.2111701E-02 0.4429742E-08 0.2111697E-02 0.0000000E+00 8 Ca++ 0.4539117E-04 0.4539117E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3289955E-02 0.7009927E-04 0.3219856E-02 0.0000000E+00 10 Fe++ 0.3118047E-03 0.7446715E-08 0.3117972E-03 0.0000000E+00 11 Na+ 0.1611911E-03 0.1611911E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-17 Mass of aqueous solution: 0.999962E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2890000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.5247E-04 -4.280 0.3060E-02 -2.514 0.9550 0.1292E-02 greenalite 0.5161E-07 -7.287 0.1919E-04 -4.717 0.5987E-02 0.6183E-05 hematite 0.4165E-04 -4.380 0.6652E-02 -2.177 2.076 0.1261E-02 lizardite 0.1056E-02 -2.976 0.2926 -0.534 91.29 0.1124 magnetite 0.7186E-04 -4.144 0.1663E-01 -1.779 5.191 0.3199E-02 pyrite 0.1277E-04 -4.894 0.1532E-02 -2.815 0.4781 0.3057E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.320468 g Volume = 0.118461 cm3 Porosity: 89.3814% V(tot) - V(min): 0.99714E+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: 0.2890000 g log = -0.5391 Original solution: 999.9993000 g Original solution / Rock added: 3460.21 (Water/Rock Ratio), log = 3.5391 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5461E-06 1.0005 0.1696E-07 0.1695E-07 CH4,gas 0.1167E-03 1.0008 0.3623E-05 0.3621E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1229E-14 1.0000 0.3813E-16 0.3813E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8968E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.58 -8.77 -2.924 0.11966E+05 -7.771 3 CH4,gas 3.97 -2.47 -6.44 -1.610 0.87872E+04 -5.441 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.31 -17.42 -5.360 0.23764E+05 -16.419 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.21 -21.51 -10.756 0.29349E+05 -21.512 19 ankerite -0.28 -4.27 -3.99 -0.665 0.54408E+04 22 aragonite 2.03 0.68 -1.35 -0.450 0.18421E+04 24 calcite 1.87 0.68 -1.19 -0.397 0.16248E+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 0.14459E+04 34 diamond -4.48 -9.03 -4.55 -1.300 0.62074E+04 37 dolomite,ordered 3.05 1.53 -1.52 -0.253 0.20671E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.03 -4.04 -1.155 0.55133E+04 55 magnesite 2.40 0.85 -1.55 -0.516 0.21105E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.94 -3.19 -1.062 0.43477E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.29 -2.37 -0.215 0.32332E+04 105 dolomite,disordered 4.07 1.53 -2.53 -0.422 0.34584E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.85 -4.14 -0.691 0.56547E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2890000 g New total amount of reactant added: 0.2990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4898E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.2990000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3893806E-03 Osmotic coef. = 0.9852 True ionic strength = .5073805E-03 Chg. balance for total moles = 0.4898E-16 Max. difference allowed = 0.1382E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48456E-10 -10.3147 0.46406E-10 -10.3334 0.95769E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13824E-03 -3.8594 0.13236E-03 -3.8782 0.95745E+00 -0.0189 4 SO4-- 0.39984E-08 -8.3981 0.35468E-08 -8.4502 0.88706E+00 -0.0520 5 HCO3- 0.58270E-05 -5.2346 0.55792E-05 -5.2534 0.95748E+00 -0.0189 6 HS- 0.22196E-05 -5.6537 0.21252E-05 -5.6726 0.95745E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.45834E-04 -4.3388 0.40649E-04 -4.3909 0.88689E+00 -0.0521 9 Mg++ 0.66446E-04 -4.1775 0.58924E-04 -4.2297 0.88680E+00 -0.0522 10 Fe++ 0.10583E-09 -9.9754 0.93851E-10 -10.0276 0.88682E+00 -0.0522 11 Na+ 0.16121E-03 -3.7926 0.15435E-03 -3.8115 0.95744E+00 -0.0189 12 HSiO3- 0.33691E-08 -8.4725 0.32258E-08 -8.4914 0.95745E+00 -0.0189 13 Ca(HSiO3)+ 0.13984E-11 -11.8544 0.13389E-11 -11.8732 0.95748E+00 -0.0189 14 Mg(HSiO3)+ 0.36047E-11 -11.4431 0.34514E-11 -11.4620 0.95748E+00 -0.0189 15 NaHSiO3,aq 0.33651E-10 -10.4730 0.33651E-10 -10.4730 0.10000E+01 0.0000 16 CH4,aq 0.42985E-08 -8.3667 0.42981E-08 -8.3667 0.99991E+00 0.0000 21 CO,aq 0.36761E-19 -19.4346 0.36761E-19 -19.4346 0.10000E+01 0.0000 22 CO2,aq 0.56717E-09 -9.2463 0.56712E-09 -9.2463 0.99991E+00 0.0000 23 CO3-2 0.64233E-05 -5.1922 0.56975E-05 -5.2443 0.88701E+00 -0.0521 24 CaCO3,aq 0.49041E-06 -6.3094 0.49041E-06 -6.3094 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.26322E-08 -8.5797 0.25202E-08 -8.5986 0.95748E+00 -0.0189 26 CaCl+ 0.28608E-08 -8.5435 0.27392E-08 -8.5624 0.95748E+00 -0.0189 27 CaCl2,aq 0.16078E-12 -12.7938 0.16078E-12 -12.7938 0.10000E+01 0.0000 28 CaOH+ 0.13402E-06 -6.8728 0.12832E-06 -6.8917 0.95748E+00 -0.0189 29 CaSO4,aq 0.18556E-10 -10.7315 0.18556E-10 -10.7315 0.10000E+01 0.0000 30 HCl,aq 0.12047E-14 -14.9191 0.12047E-14 -14.9191 0.10000E+01 0.0000 35 FeCl+ 0.89511E-14 -14.0481 0.85706E-14 -14.0670 0.95748E+00 -0.0189 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10277E-08 -8.9881 0.98403E-09 -9.0070 0.95748E+00 -0.0189 40 HFeO2- 0.61528E-08 -8.2109 0.58910E-08 -8.2298 0.95745E+00 -0.0189 41 FeO+ 0.17402E-15 -15.7594 0.16662E-15 -15.7783 0.95748E+00 -0.0189 43 FeO2- 0.85693E-11 -11.0671 0.82047E-11 -11.0859 0.95745E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.31885E-06 -6.4964 0.31885E-06 -6.4964 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.37201E-08 -8.4294 0.35619E-08 -8.4483 0.95748E+00 -0.0189 48 MgCl+ 0.59560E-08 -8.2250 0.57027E-08 -8.2439 0.95748E+00 -0.0189 49 MgOH+ 0.27505E-05 -5.5606 0.26335E-05 -5.5795 0.95748E+00 -0.0189 50 NaCl,aq 0.34048E-08 -8.4679 0.34048E-08 -8.4679 0.10000E+01 0.0000 51 NaOH,aq 0.20860E-07 -7.6807 0.20860E-07 -7.6807 0.10000E+01 0.0000 53 OH- 0.22952E-03 -3.6392 0.21975E-03 -3.6581 0.95743E+00 -0.0189 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.13095E-15 -15.8829 0.11615E-15 -15.9350 0.88701E+00 -0.0521 63 SO3-2 0.68712E-17 -17.1630 0.60971E-17 -17.2149 0.88734E+00 -0.0519 65 HSO4- 0.16255E-16 -16.7890 0.15564E-16 -16.8079 0.95751E+00 -0.0189 67 S2O3-2 0.23524E-19 -19.6285 0.20866E-19 -19.6806 0.88701E+00 -0.0521 Charge balance for all species = 0.3564E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4845613E-10 -.2396836E-03 -.2415831E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999872E+06 0.0000 3 Cl- 0.1382406E-03 0.1382528E-03 0.4901405E+01 6.4552 4 SO4-- 0.3998352E-08 -.1684853E-08 -.1618473E-03 12.2167 5 HCO3- 0.5826955E-05 0.1307071E-04 0.7975262E+00 5.0800 6 HS- 0.2219582E-05 0.2226239E-05 0.7362507E-01 4.6608 7 H4SiO4 0.1036978E-08 0.4444731E-08 0.4272008E-03 -8.9842 8 Ca++ 0.4583365E-04 0.4646359E-04 0.1862140E+01 16.2759 9 Mg++ 0.6644568E-04 0.6952467E-04 0.1690259E+01 16.4371 10 Fe++ 0.1058284E-09 0.7468485E-08 0.4170863E-03 10.6393 11 Na+ 0.1612142E-03 0.1612385E-03 0.3706787E+01 6.5219 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7496001E-02 -.2396706E-03 -.7256331E-02 0.0000000E+00 2 H2O 0.5550698E+02 0.5550548E+02 0.1503769E-02 0.0000000E+00 3 Cl- 0.1382453E-03 0.1382453E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3177772E-04 -.1684762E-08 0.3177941E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3943425E-05 0.2226118E-05 -.6169543E-05 0.0000000E+00 7 H4SiO4 0.2184770E-02 0.4444490E-08 0.2184766E-02 0.0000000E+00 8 Ca++ 0.4646107E-04 0.4646107E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3403795E-02 0.6952091E-04 0.3334274E-02 0.0000000E+00 10 Fe++ 0.3225938E-03 0.7468081E-08 0.3225863E-03 0.0000000E+00 11 Na+ 0.1612298E-03 0.1612298E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2168E-18 Mass of aqueous solution: 0.999961E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.2990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.5729E-04 -4.242 0.3341E-02 -2.476 1.007 0.1411E-02 greenalite 0.5340E-07 -7.272 0.1985E-04 -4.702 0.5985E-02 0.6397E-05 hematite 0.3332E-04 -4.477 0.5321E-02 -2.274 1.604 0.1008E-02 lizardite 0.1092E-02 -2.962 0.3027 -0.519 91.27 0.1163 magnetite 0.8100E-04 -4.092 0.1875E-01 -1.727 5.654 0.3606E-02 pyrite 0.1280E-04 -4.893 0.1536E-02 -2.814 0.4632 0.3065E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.331662 g Volume = 0.122625 cm3 Porosity: 89.0475% V(tot) - V(min): 0.99698E+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: 0.2990000 g log = -0.5243 Original solution: 999.9993000 g Original solution / Rock added: 3344.48 (Water/Rock Ratio), log = 3.5243 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5421E-06 1.0005 0.1683E-07 0.1682E-07 CH4,gas 0.1158E-03 1.0008 0.3597E-05 0.3594E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1220E-14 1.0000 0.3785E-16 0.3785E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8968E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.59 -8.77 -2.925 0.11970E+05 -7.774 3 CH4,gas 3.97 -2.48 -6.44 -1.611 0.87916E+04 -5.444 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.31 -17.42 -5.361 0.23769E+05 -16.422 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.21 -21.51 -10.757 0.29352E+05 -21.514 19 ankerite -0.28 -4.26 -3.98 -0.663 0.54308E+04 22 aragonite 2.03 0.69 -1.34 -0.447 0.18277E+04 24 calcite 1.87 0.69 -1.18 -0.393 0.16104E+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 0.14459E+04 34 diamond -4.48 -9.03 -4.55 -1.301 0.62118E+04 37 dolomite,ordered 3.05 1.54 -1.51 -0.251 0.20571E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.03 -4.04 -1.156 0.55177E+04 55 magnesite 2.40 0.85 -1.55 -0.517 0.21149E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.95 -3.19 -1.063 0.43521E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.29 -2.37 -0.216 0.32375E+04 105 dolomite,disordered 4.07 1.54 -2.53 -0.421 0.34484E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.85 -4.15 -0.691 0.56591E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.2990000 g New total amount of reactant added: 0.3090000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4979E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3090000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3904001E-03 Osmotic coef. = 0.9853 True ionic strength = .5089013E-03 Chg. balance for total moles = 0.4979E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48249E-10 -10.3165 0.46206E-10 -10.3353 0.95766E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13825E-03 -3.8593 0.13236E-03 -3.8782 0.95742E+00 -0.0189 4 SO4-- 0.40336E-08 -8.3943 0.35775E-08 -8.4464 0.88693E+00 -0.0521 5 HCO3- 0.58090E-05 -5.2359 0.55618E-05 -5.2548 0.95744E+00 -0.0189 6 HS- 0.22293E-05 -5.6518 0.21343E-05 -5.6707 0.95742E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.46888E-04 -4.3289 0.41578E-04 -4.3811 0.88676E+00 -0.0522 9 Mg++ 0.65885E-04 -4.1812 0.58418E-04 -4.2335 0.88667E+00 -0.0522 10 Fe++ 0.10494E-09 -9.9791 0.93045E-10 -10.0313 0.88669E+00 -0.0522 11 Na+ 0.16125E-03 -3.7925 0.15438E-03 -3.8114 0.95741E+00 -0.0189 12 HSiO3- 0.33838E-08 -8.4706 0.32397E-08 -8.4895 0.95742E+00 -0.0189 13 Ca(HSiO3)+ 0.14366E-11 -11.8427 0.13754E-11 -11.8616 0.95745E+00 -0.0189 14 Mg(HSiO3)+ 0.35893E-11 -11.4450 0.34366E-11 -11.4639 0.95745E+00 -0.0189 15 NaHSiO3,aq 0.33804E-10 -10.4710 0.33804E-10 -10.4710 0.10000E+01 0.0000 16 CH4,aq 0.42666E-08 -8.3699 0.42662E-08 -8.3700 0.99991E+00 0.0000 21 CO,aq 0.36488E-19 -19.4378 0.36488E-19 -19.4378 0.10000E+01 0.0000 22 CO2,aq 0.56297E-09 -9.2495 0.56292E-09 -9.2496 0.99991E+00 0.0000 23 CO3-2 0.64319E-05 -5.1917 0.57043E-05 -5.2438 0.88688E+00 -0.0521 24 CaCO3,aq 0.50221E-06 -6.2991 0.50221E-06 -6.2991 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.26840E-08 -8.5712 0.25698E-08 -8.5901 0.95745E+00 -0.0189 26 CaCl+ 0.29264E-08 -8.5337 0.28019E-08 -8.5525 0.95745E+00 -0.0189 27 CaCl2,aq 0.16446E-12 -12.7839 0.16446E-12 -12.7839 0.10000E+01 0.0000 28 CaOH+ 0.13768E-06 -6.8611 0.13182E-06 -6.8800 0.95745E+00 -0.0189 29 CaSO4,aq 0.19145E-10 -10.7180 0.19145E-10 -10.7180 0.10000E+01 0.0000 30 HCl,aq 0.11995E-14 -14.9210 0.11995E-14 -14.9210 0.10000E+01 0.0000 35 FeCl+ 0.88749E-14 -14.0518 0.84972E-14 -14.0707 0.95745E+00 -0.0189 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10233E-08 -8.9900 0.97980E-09 -9.0089 0.95745E+00 -0.0189 40 HFeO2- 0.61796E-08 -8.2090 0.59164E-08 -8.2279 0.95742E+00 -0.0189 41 FeO+ 0.17327E-15 -15.7613 0.16590E-15 -15.7802 0.95745E+00 -0.0189 43 FeO2- 0.86066E-11 -11.0652 0.82401E-11 -11.0841 0.95742E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.31648E-06 -6.4996 0.31648E-06 -6.4996 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.36768E-08 -8.4345 0.35203E-08 -8.4534 0.95745E+00 -0.0189 48 MgCl+ 0.59052E-08 -8.2288 0.56539E-08 -8.2476 0.95745E+00 -0.0189 49 MgOH+ 0.27387E-05 -5.5624 0.26222E-05 -5.5813 0.95745E+00 -0.0189 50 NaCl,aq 0.34056E-08 -8.4678 0.34056E-08 -8.4678 0.10000E+01 0.0000 51 NaOH,aq 0.20954E-07 -7.6787 0.20954E-07 -7.6787 0.10000E+01 0.0000 53 OH- 0.23052E-03 -3.6373 0.22070E-03 -3.6562 0.95740E+00 -0.0189 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.13210E-15 -15.8791 0.11716E-15 -15.9312 0.88688E+00 -0.0521 63 SO3-2 0.69317E-17 -17.1592 0.61499E-17 -17.2111 0.88721E+00 -0.0520 65 HSO4- 0.16325E-16 -16.7871 0.15631E-16 -16.8060 0.95747E+00 -0.0189 67 S2O3-2 0.23731E-19 -19.6247 0.21046E-19 -19.6768 0.88688E+00 -0.0521 Charge balance for all species = 0.3515E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4824945E-10 -.2406939E-03 -.2426014E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999872E+06 0.0000 3 Cl- 0.1382499E-03 0.1382621E-03 0.4901733E+01 6.4571 4 SO4-- 0.4033570E-08 -.1617199E-08 -.1553484E-03 12.2242 5 HCO3- 0.5808989E-05 0.1307073E-04 0.7975273E+00 5.0805 6 HS- 0.2229255E-05 0.2235879E-05 0.7394389E-01 4.6646 7 H4SiO4 0.1036978E-08 0.4459587E-08 0.4286287E-03 -8.9842 8 Ca++ 0.4688809E-04 0.4753361E-04 0.1905024E+01 16.2895 9 Mg++ 0.6588502E-04 0.6894983E-04 0.1676283E+01 16.4371 10 Fe++ 0.1049354E-09 0.7490058E-08 0.4182911E-03 10.6393 11 Na+ 0.1612531E-03 0.1612775E-03 0.3707683E+01 6.5239 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7747140E-02 -.2406805E-03 -.7506459E-02 0.0000000E+00 2 H2O 0.5550696E+02 0.5550540E+02 0.1560651E-02 0.0000000E+00 3 Cl- 0.1382544E-03 0.1382544E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3198753E-04 -.1617109E-08 0.3198915E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4075312E-05 0.2235755E-05 -.6311067E-05 0.0000000E+00 7 H4SiO4 0.2257840E-02 0.4459340E-08 0.2257835E-02 0.0000000E+00 8 Ca++ 0.4753097E-04 0.4753097E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3517634E-02 0.6894600E-04 0.3448688E-02 0.0000000E+00 10 Fe++ 0.3333829E-03 0.7489642E-08 0.3333754E-03 0.0000000E+00 11 Na+ 0.1612686E-03 0.1612686E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5421E-18 Mass of aqueous solution: 0.999959E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3090000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6210E-04 -4.207 0.3622E-02 -2.441 1.057 0.1530E-02 greenalite 0.5519E-07 -7.258 0.2051E-04 -4.688 0.5983E-02 0.6611E-05 hematite 0.2498E-04 -4.602 0.3990E-02 -2.399 1.164 0.7562E-03 lizardite 0.1129E-02 -2.947 0.3128 -0.505 91.24 0.1202 magnetite 0.9014E-04 -4.045 0.2087E-01 -1.681 6.086 0.4013E-02 pyrite 0.1284E-04 -4.891 0.1540E-02 -2.812 0.4493 0.3073E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.342856 g Volume = 0.126788 cm3 Porosity: 88.7159% V(tot) - V(min): 0.99681E+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: 0.3090000 g log = -0.5100 Original solution: 999.9993000 g Original solution / Rock added: 3236.24 (Water/Rock Ratio), log = 3.5100 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5380E-06 1.0005 0.1671E-07 0.1670E-07 CH4,gas 0.1149E-03 1.0008 0.3570E-05 0.3567E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1211E-14 1.0000 0.3757E-16 0.3757E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8968E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.59 -8.78 -2.926 0.11974E+05 -7.777 3 CH4,gas 3.97 -2.48 -6.45 -1.612 0.87960E+04 -5.447 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.31 -17.43 -5.362 0.23773E+05 -16.425 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.21 -21.52 -10.758 0.29354E+05 -21.516 19 ankerite -0.28 -4.25 -3.97 -0.662 0.54211E+04 22 aragonite 2.03 0.70 -1.33 -0.443 0.18136E+04 24 calcite 1.87 0.70 -1.17 -0.390 0.15963E+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 0.14459E+04 34 diamond -4.48 -9.03 -4.56 -1.302 0.62162E+04 37 dolomite,ordered 3.05 1.55 -1.50 -0.250 0.20474E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.03 -4.05 -1.156 0.55221E+04 55 magnesite 2.40 0.85 -1.55 -0.518 0.21193E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.95 -3.19 -1.064 0.43565E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.28 -2.38 -0.216 0.32420E+04 105 dolomite,disordered 4.07 1.55 -2.52 -0.420 0.34387E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.85 -4.15 -0.692 0.56635E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3090000 g New total amount of reactant added: 0.3190000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4714E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3190000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3914265E-03 Osmotic coef. = 0.9853 True ionic strength = .5104323E-03 Chg. balance for total moles = 0.4714E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48043E-10 -10.3184 0.46007E-10 -10.3372 0.95762E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13826E-03 -3.8593 0.13237E-03 -3.8782 0.95738E+00 -0.0189 4 SO4-- 0.40692E-08 -8.3905 0.36085E-08 -8.4427 0.88680E+00 -0.0522 5 HCO3- 0.57910E-05 -5.2372 0.55443E-05 -5.2561 0.95741E+00 -0.0189 6 HS- 0.22390E-05 -5.6499 0.21436E-05 -5.6689 0.95738E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.47942E-04 -4.3193 0.42507E-04 -4.3715 0.88663E+00 -0.0523 9 Mg++ 0.65328E-04 -4.1849 0.57916E-04 -4.2372 0.88654E+00 -0.0523 10 Fe++ 0.10405E-09 -9.9828 0.92245E-10 -10.0351 0.88656E+00 -0.0523 11 Na+ 0.16129E-03 -3.7924 0.15442E-03 -3.8113 0.95737E+00 -0.0189 12 HSiO3- 0.33986E-08 -8.4687 0.32537E-08 -8.4876 0.95738E+00 -0.0189 13 Ca(HSiO3)+ 0.14751E-11 -11.8312 0.14123E-11 -11.8501 0.95741E+00 -0.0189 14 Mg(HSiO3)+ 0.35740E-11 -11.4469 0.34217E-11 -11.4658 0.95741E+00 -0.0189 15 NaHSiO3,aq 0.33957E-10 -10.4691 0.33957E-10 -10.4691 0.10000E+01 0.0000 16 CH4,aq 0.42349E-08 -8.3732 0.42345E-08 -8.3732 0.99991E+00 0.0000 21 CO,aq 0.36217E-19 -19.4411 0.36217E-19 -19.4411 0.10000E+01 0.0000 22 CO2,aq 0.55878E-09 -9.2528 0.55873E-09 -9.2528 0.99991E+00 0.0000 23 CO3-2 0.64404E-05 -5.1911 0.57110E-05 -5.2433 0.88675E+00 -0.0522 24 CaCO3,aq 0.51404E-06 -6.2890 0.51404E-06 -6.2890 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.27355E-08 -8.5630 0.26190E-08 -8.5819 0.95741E+00 -0.0189 26 CaCl+ 0.29920E-08 -8.5240 0.28646E-08 -8.5429 0.95741E+00 -0.0189 27 CaCl2,aq 0.16815E-12 -12.7743 0.16815E-12 -12.7743 0.10000E+01 0.0000 28 CaOH+ 0.14137E-06 -6.8496 0.13535E-06 -6.8685 0.95741E+00 -0.0189 29 CaSO4,aq 0.19742E-10 -10.7046 0.19742E-10 -10.7046 0.10000E+01 0.0000 30 HCl,aq 0.11944E-14 -14.9229 0.11944E-14 -14.9229 0.10000E+01 0.0000 35 FeCl+ 0.87991E-14 -14.0556 0.84244E-14 -14.0745 0.95741E+00 -0.0189 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10190E-08 -8.9918 0.97558E-09 -9.0107 0.95741E+00 -0.0189 40 HFeO2- 0.62066E-08 -8.2071 0.59421E-08 -8.2261 0.95738E+00 -0.0189 41 FeO+ 0.17253E-15 -15.7631 0.16518E-15 -15.7820 0.95741E+00 -0.0189 43 FeO2- 0.86442E-11 -11.0633 0.82758E-11 -11.0822 0.95738E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.31413E-06 -6.5029 0.31413E-06 -6.5029 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.36338E-08 -8.4396 0.34791E-08 -8.4585 0.95741E+00 -0.0189 48 MgCl+ 0.58548E-08 -8.2325 0.56054E-08 -8.2514 0.95741E+00 -0.0189 49 MgOH+ 0.27270E-05 -5.5643 0.26109E-05 -5.5832 0.95741E+00 -0.0189 50 NaCl,aq 0.34064E-08 -8.4677 0.34064E-08 -8.4677 0.10000E+01 0.0000 51 NaOH,aq 0.21049E-07 -7.6768 0.21049E-07 -7.6768 0.10000E+01 0.0000 53 OH- 0.23153E-03 -3.6354 0.22166E-03 -3.6543 0.95736E+00 -0.0189 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.13327E-15 -15.8753 0.11818E-15 -15.9275 0.88675E+00 -0.0522 63 SO3-2 0.69929E-17 -17.1553 0.62033E-17 -17.2074 0.88708E+00 -0.0520 65 HSO4- 0.16397E-16 -16.7852 0.15699E-16 -16.8041 0.95744E+00 -0.0189 67 S2O3-2 0.23940E-19 -19.6209 0.21229E-19 -19.6731 0.88675E+00 -0.0522 Charge balance for all species = 0.3444E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4804316E-10 -.2417111E-03 -.2436267E+00 0.0000 2 H2O 0.1000000E+01 0.5550848E+02 0.9999872E+06 0.0000 3 Cl- 0.1382591E-03 0.1382714E-03 0.4902062E+01 6.4590 4 SO4-- 0.4069185E-08 -.1549271E-08 -.1488232E-03 12.2317 5 HCO3- 0.5790999E-05 0.1307074E-04 0.7975284E+00 5.0810 6 HS- 0.2238993E-05 0.2245585E-05 0.7426489E-01 4.6683 7 H4SiO4 0.1036978E-08 0.4474545E-08 0.4300663E-03 -8.9842 8 Ca++ 0.4794249E-04 0.4860364E-04 0.1947908E+01 16.3028 9 Mg++ 0.6532779E-04 0.6837845E-04 0.1662392E+01 16.4371 10 Fe++ 0.1040479E-09 0.7511828E-08 0.4195068E-03 10.6393 11 Na+ 0.1612920E-03 0.1613165E-03 0.3708579E+01 6.5259 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7998278E-02 -.2416974E-03 -.7756581E-02 0.0000000E+00 2 H2O 0.5550694E+02 0.5550532E+02 0.1617526E-02 0.0000000E+00 3 Cl- 0.1382635E-03 0.1382635E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3219734E-04 -.1549182E-08 0.3219889E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4207199E-05 0.2245457E-05 -.6452657E-05 0.0000000E+00 7 H4SiO4 0.2330909E-02 0.4474290E-08 0.2330904E-02 0.0000000E+00 8 Ca++ 0.4860087E-04 0.4860087E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3631473E-02 0.6837455E-04 0.3563099E-02 0.0000000E+00 10 Fe++ 0.3441720E-03 0.7511400E-08 0.3441644E-03 0.0000000E+00 11 Na+ 0.1613073E-03 0.1613073E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999958E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6691E-04 -4.174 0.3903E-02 -2.409 1.102 0.1648E-02 greenalite 0.5697E-07 -7.244 0.2118E-04 -4.674 0.5982E-02 0.6825E-05 hematite 0.1665E-04 -4.779 0.2659E-02 -2.575 0.7509 0.5039E-03 lizardite 0.1165E-02 -2.934 0.3229 -0.491 91.21 0.1241 magnetite 0.9928E-04 -4.003 0.2298E-01 -1.639 6.491 0.4420E-02 pyrite 0.1287E-04 -4.890 0.1545E-02 -2.811 0.4362 0.3082E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.354050 g Volume = 0.130951 cm3 Porosity: 88.3867% V(tot) - V(min): 0.99665E+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: 0.3190000 g log = -0.4962 Original solution: 999.9993000 g Original solution / Rock added: 3134.79 (Water/Rock Ratio), log = 3.4962 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5340E-06 1.0005 0.1658E-07 0.1657E-07 CH4,gas 0.1141E-03 1.0008 0.3543E-05 0.3541E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1202E-14 1.0000 0.3729E-16 0.3729E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8968E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.59 -8.78 -2.927 0.11979E+05 -7.780 3 CH4,gas 3.97 -2.48 -6.45 -1.613 0.88004E+04 -5.451 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.32 -17.43 -5.363 0.23777E+05 -16.428 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.22 -21.52 -10.759 0.29357E+05 -21.518 19 ankerite -0.28 -4.24 -3.97 -0.661 0.54117E+04 22 aragonite 2.03 0.71 -1.32 -0.440 0.17998E+04 24 calcite 1.87 0.71 -1.16 -0.387 0.15825E+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 0.14459E+04 34 diamond -4.48 -9.04 -4.56 -1.303 0.62207E+04 37 dolomite,ordered 3.05 1.55 -1.49 -0.249 0.20380E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.04 -4.05 -1.157 0.55265E+04 55 magnesite 2.40 0.84 -1.56 -0.519 0.21238E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.95 -3.20 -1.066 0.43609E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.28 -2.38 -0.216 0.32464E+04 105 dolomite,disordered 4.07 1.55 -2.51 -0.419 0.34293E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.84 -4.15 -0.692 0.56679E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3190000 g New total amount of reactant added: 0.3290000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4968E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3290000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3924600E-03 Osmotic coef. = 0.9854 True ionic strength = .5119736E-03 Chg. balance for total moles = 0.4968E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47837E-10 -10.3202 0.45808E-10 -10.3391 0.95759E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13827E-03 -3.8593 0.13237E-03 -3.8782 0.95735E+00 -0.0189 4 SO4-- 0.41052E-08 -8.3867 0.36399E-08 -8.4389 0.88666E+00 -0.0522 5 HCO3- 0.57730E-05 -5.2386 0.55269E-05 -5.2575 0.95737E+00 -0.0189 6 HS- 0.22488E-05 -5.6480 0.21529E-05 -5.6670 0.95735E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.48997E-04 -4.3098 0.43435E-04 -4.3622 0.88649E+00 -0.0523 9 Mg++ 0.64774E-04 -4.1886 0.57416E-04 -4.2410 0.88641E+00 -0.0524 10 Fe++ 0.10317E-09 -9.9865 0.91449E-10 -10.0388 0.88643E+00 -0.0524 11 Na+ 0.16133E-03 -3.7923 0.15445E-03 -3.8112 0.95734E+00 -0.0189 12 HSiO3- 0.34134E-08 -8.4668 0.32678E-08 -8.4857 0.95735E+00 -0.0189 13 Ca(HSiO3)+ 0.15139E-11 -11.8199 0.14494E-11 -11.8388 0.95738E+00 -0.0189 14 Mg(HSiO3)+ 0.35586E-11 -11.4487 0.34070E-11 -11.4676 0.95738E+00 -0.0189 15 NaHSiO3,aq 0.34111E-10 -10.4671 0.34111E-10 -10.4671 0.10000E+01 0.0000 16 CH4,aq 0.42033E-08 -8.3764 0.42029E-08 -8.3764 0.99991E+00 0.0000 21 CO,aq 0.35947E-19 -19.4443 0.35947E-19 -19.4443 0.10000E+01 0.0000 22 CO2,aq 0.55462E-09 -9.2560 0.55457E-09 -9.2560 0.99991E+00 0.0000 23 CO3-2 0.64490E-05 -5.1905 0.57178E-05 -5.2428 0.88662E+00 -0.0523 24 CaCO3,aq 0.52588E-06 -6.2791 0.52588E-06 -6.2791 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.27865E-08 -8.5549 0.26677E-08 -8.5739 0.95738E+00 -0.0189 26 CaCl+ 0.30575E-08 -8.5146 0.29272E-08 -8.5335 0.95738E+00 -0.0189 27 CaCl2,aq 0.17183E-12 -12.7649 0.17183E-12 -12.7649 0.10000E+01 0.0000 28 CaOH+ 0.14509E-06 -6.8384 0.13890E-06 -6.8573 0.95738E+00 -0.0189 29 CaSO4,aq 0.20349E-10 -10.6915 0.20349E-10 -10.6915 0.10000E+01 0.0000 30 HCl,aq 0.11893E-14 -14.9247 0.11893E-14 -14.9247 0.10000E+01 0.0000 35 FeCl+ 0.87238E-14 -14.0593 0.83520E-14 -14.0782 0.95738E+00 -0.0189 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10146E-08 -8.9937 0.97136E-09 -9.0126 0.95738E+00 -0.0189 40 HFeO2- 0.62338E-08 -8.2052 0.59679E-08 -8.2242 0.95735E+00 -0.0189 41 FeO+ 0.17179E-15 -15.7650 0.16447E-15 -15.7839 0.95738E+00 -0.0189 43 FeO2- 0.86821E-11 -11.0614 0.83117E-11 -11.0803 0.95735E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.31179E-06 -6.5061 0.31179E-06 -6.5061 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.35913E-08 -8.4448 0.34382E-08 -8.4637 0.95738E+00 -0.0189 48 MgCl+ 0.58047E-08 -8.2362 0.55573E-08 -8.2551 0.95738E+00 -0.0189 49 MgOH+ 0.27153E-05 -5.5662 0.25996E-05 -5.5851 0.95738E+00 -0.0189 50 NaCl,aq 0.34072E-08 -8.4676 0.34072E-08 -8.4676 0.10000E+01 0.0000 51 NaOH,aq 0.21145E-07 -7.6748 0.21145E-07 -7.6748 0.10000E+01 0.0000 53 OH- 0.23254E-03 -3.6335 0.22262E-03 -3.6524 0.95733E+00 -0.0189 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.13445E-15 -15.8714 0.11920E-15 -15.9237 0.88662E+00 -0.0523 63 SO3-2 0.70548E-17 -17.1515 0.62573E-17 -17.2036 0.88695E+00 -0.0521 65 HSO4- 0.16468E-16 -16.7833 0.15767E-16 -16.8023 0.95740E+00 -0.0189 67 S2O3-2 0.24152E-19 -19.6170 0.21414E-19 -19.6693 0.88662E+00 -0.0523 Charge balance for all species = 0.3806E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4783728E-10 -.2427352E-03 -.2446589E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1382684E-03 0.1382806E-03 0.4902390E+01 6.4608 4 SO4-- 0.4105201E-08 -.1481067E-08 -.1422715E-03 12.2392 5 HCO3- 0.5772985E-05 0.1307076E-04 0.7975295E+00 5.0815 6 HS- 0.2248796E-05 0.2255357E-05 0.7458806E-01 4.6721 7 H4SiO4 0.1036978E-08 0.4489604E-08 0.4315137E-03 -8.9842 8 Ca++ 0.4899684E-04 0.4967367E-04 0.1990792E+01 16.3160 9 Mg++ 0.6477401E-04 0.6781054E-04 0.1648585E+01 16.4371 10 Fe++ 0.1031659E-09 0.7533794E-08 0.4207335E-03 10.6393 11 Na+ 0.1613309E-03 0.1613555E-03 0.3709475E+01 6.5278 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8249417E-02 -.2427210E-03 -.8006696E-02 0.0000000E+00 2 H2O 0.5550692E+02 0.5550525E+02 0.1674393E-02 0.0000000E+00 3 Cl- 0.1382726E-03 0.1382726E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3240714E-04 -.1480980E-08 0.3240863E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4339087E-05 0.2255226E-05 -.6594312E-05 0.0000000E+00 7 H4SiO4 0.2403978E-02 0.4489342E-08 0.2403974E-02 0.0000000E+00 8 Ca++ 0.4967077E-04 0.4967077E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3745312E-02 0.6780658E-04 0.3677506E-02 0.0000000E+00 10 Fe++ 0.3549610E-03 0.7533354E-08 0.3549535E-03 0.0000000E+00 11 Na+ 0.1613461E-03 0.1613461E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1952E-17 Mass of aqueous solution: 0.999957E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3290000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7172E-04 -4.144 0.4184E-02 -2.378 1.145 0.1767E-02 greenalite 0.5876E-07 -7.231 0.2184E-04 -4.661 0.5980E-02 0.7039E-05 hematite 0.8312E-05 -5.080 0.1327E-02 -2.877 0.3634 0.2516E-03 lizardite 0.1202E-02 -2.920 0.3331 -0.477 91.19 0.1280 magnetite 0.1084E-03 -3.965 0.2510E-01 -1.600 6.872 0.4827E-02 pyrite 0.1291E-04 -4.889 0.1549E-02 -2.810 0.4240 0.3090E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.365243 g Volume = 0.135115 cm3 Porosity: 88.0599% V(tot) - V(min): 0.99649E+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: 0.3290000 g log = -0.4828 Original solution: 999.9993000 g Original solution / Rock added: 3039.51 (Water/Rock Ratio), log = 3.4828 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5301E-06 1.0005 0.1646E-07 0.1645E-07 CH4,gas 0.1132E-03 1.0008 0.3517E-05 0.3514E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1193E-14 1.0000 0.3701E-16 0.3701E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8968E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.60 -8.78 -2.928 0.11983E+05 -7.784 3 CH4,gas 3.97 -2.49 -6.45 -1.613 0.88049E+04 -5.454 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.32 -17.43 -5.364 0.23782E+05 -16.432 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.22 -21.52 -10.760 0.29359E+05 -21.520 19 ankerite -0.28 -4.24 -3.96 -0.660 0.54027E+04 22 aragonite 2.03 0.72 -1.31 -0.436 0.17863E+04 24 calcite 1.87 0.72 -1.15 -0.383 0.15690E+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 0.14459E+04 34 diamond -4.48 -9.04 -4.56 -1.304 0.62251E+04 37 dolomite,ordered 3.05 1.56 -1.49 -0.248 0.20290E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.04 -4.05 -1.158 0.55310E+04 55 magnesite 2.40 0.84 -1.56 -0.520 0.21282E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.96 -3.20 -1.067 0.43654E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.28 -2.38 -0.217 0.32508E+04 105 dolomite,disordered 4.07 1.56 -2.51 -0.418 0.34203E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.84 -4.16 -0.693 0.56724E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3290000 g New total amount of reactant added: 0.3390000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4876E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3390000 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 = .3935004E-03 Osmotic coef. = 0.9855 True ionic strength = .5135250E-03 Chg. balance for total moles = 0.4876E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47632E-10 -10.3221 0.45610E-10 -10.3409 0.95755E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13828E-03 -3.8592 0.13237E-03 -3.8782 0.95731E+00 -0.0189 4 SO4-- 0.41416E-08 -8.3828 0.36717E-08 -8.4351 0.88653E+00 -0.0523 5 HCO3- 0.57549E-05 -5.2400 0.55094E-05 -5.2589 0.95733E+00 -0.0189 6 HS- 0.22587E-05 -5.6461 0.21622E-05 -5.6651 0.95731E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.50051E-04 -4.3006 0.44363E-04 -4.3530 0.88636E+00 -0.0524 9 Mg++ 0.64224E-04 -4.1923 0.56920E-04 -4.2447 0.88627E+00 -0.0524 10 Fe++ 0.10229E-09 -9.9902 0.90658E-10 -10.0426 0.88629E+00 -0.0524 11 Na+ 0.16137E-03 -3.7922 0.15448E-03 -3.8111 0.95730E+00 -0.0190 12 HSiO3- 0.34284E-08 -8.4649 0.32821E-08 -8.4839 0.95731E+00 -0.0189 13 Ca(HSiO3)+ 0.15530E-11 -11.8088 0.14868E-11 -11.8278 0.95734E+00 -0.0189 14 Mg(HSiO3)+ 0.35434E-11 -11.4506 0.33922E-11 -11.4695 0.95734E+00 -0.0189 15 NaHSiO3,aq 0.34267E-10 -10.4651 0.34267E-10 -10.4651 0.10000E+01 0.0000 16 CH4,aq 0.41719E-08 -8.3797 0.41715E-08 -8.3797 0.99991E+00 0.0000 21 CO,aq 0.35678E-19 -19.4476 0.35678E-19 -19.4476 0.10000E+01 0.0000 22 CO2,aq 0.55047E-09 -9.2593 0.55042E-09 -9.2593 0.99991E+00 0.0000 23 CO3-2 0.64575E-05 -5.1899 0.57245E-05 -5.2423 0.88648E+00 -0.0523 24 CaCO3,aq 0.53775E-06 -6.2694 0.53775E-06 -6.2694 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.28371E-08 -8.5471 0.27161E-08 -8.5661 0.95734E+00 -0.0189 26 CaCl+ 0.31231E-08 -8.5054 0.29898E-08 -8.5244 0.95734E+00 -0.0189 27 CaCl2,aq 0.17551E-12 -12.7557 0.17551E-12 -12.7557 0.10000E+01 0.0000 28 CaOH+ 0.14884E-06 -6.8273 0.14249E-06 -6.8462 0.95734E+00 -0.0189 29 CaSO4,aq 0.20965E-10 -10.6785 0.20965E-10 -10.6785 0.10000E+01 0.0000 30 HCl,aq 0.11842E-14 -14.9266 0.11842E-14 -14.9266 0.10000E+01 0.0000 35 FeCl+ 0.86490E-14 -14.0630 0.82800E-14 -14.0820 0.95734E+00 -0.0189 38 FeO,aq 0.17205E-09 -9.7643 0.17205E-09 -9.7643 0.10000E+01 0.0000 39 FeOH+ 0.10102E-08 -8.9956 0.96715E-09 -9.0145 0.95734E+00 -0.0189 40 HFeO2- 0.62611E-08 -8.2033 0.59938E-08 -8.2223 0.95731E+00 -0.0189 41 FeO+ 0.17106E-15 -15.7669 0.16376E-15 -15.7858 0.95734E+00 -0.0189 43 FeO2- 0.87202E-11 -11.0595 0.83479E-11 -11.0784 0.95731E+00 -0.0189 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.56183E-08 -8.2504 0.56178E-08 -8.2504 0.99991E+00 0.0000 46 MgCO3,aq 0.30946E-06 -6.5094 0.30946E-06 -6.5094 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.35491E-08 -8.4499 0.33977E-08 -8.4688 0.95734E+00 -0.0189 48 MgCl+ 0.57549E-08 -8.2400 0.55094E-08 -8.2589 0.95734E+00 -0.0189 49 MgOH+ 0.27037E-05 -5.5680 0.25883E-05 -5.5870 0.95734E+00 -0.0189 50 NaCl,aq 0.34079E-08 -8.4675 0.34079E-08 -8.4675 0.10000E+01 0.0000 51 NaOH,aq 0.21241E-07 -7.6728 0.21241E-07 -7.6728 0.10000E+01 0.0000 53 OH- 0.23356E-03 -3.6316 0.22359E-03 -3.6505 0.95729E+00 -0.0190 56 H2S,aq 0.95428E-09 -9.0203 0.95419E-09 -9.0204 0.99991E+00 0.0000 57 S2-2 0.13564E-15 -15.8676 0.12024E-15 -15.9199 0.88648E+00 -0.0523 63 SO3-2 0.71174E-17 -17.1477 0.63118E-17 -17.1998 0.88681E+00 -0.0522 65 HSO4- 0.16541E-16 -16.7814 0.15836E-16 -16.8004 0.95736E+00 -0.0189 67 S2O3-2 0.24367E-19 -19.6132 0.21601E-19 -19.6655 0.88648E+00 -0.0523 Charge balance for all species = 0.3632E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4763180E-10 -.2437662E-03 -.2456980E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1382776E-03 0.1382899E-03 0.4902718E+01 6.4627 4 SO4-- 0.4141622E-08 -.1412584E-08 -.1356930E-03 12.2467 5 HCO3- 0.5754949E-05 0.1307078E-04 0.7975306E+00 5.0820 6 HS- 0.2258666E-05 0.2265196E-05 0.7491343E-01 4.6758 7 H4SiO4 0.1036978E-08 0.4504765E-08 0.4329708E-03 -8.9842 8 Ca++ 0.5005114E-04 0.5074371E-04 0.2033676E+01 16.3289 9 Mg++ 0.6422367E-04 0.6724612E-04 0.1634863E+01 16.4371 10 Fe++ 0.1022894E-09 0.7555958E-08 0.4219713E-03 10.6393 11 Na+ 0.1613698E-03 0.1613945E-03 0.3710371E+01 6.5298 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8500555E-02 -.2437516E-03 -.8256804E-02 0.0000000E+00 2 H2O 0.5550690E+02 0.5550517E+02 0.1731254E-02 0.0000000E+00 3 Cl- 0.1382816E-03 0.1382816E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3261695E-04 -.1412500E-08 0.3261836E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4470974E-05 0.2265060E-05 -.6736034E-05 0.0000000E+00 7 H4SiO4 0.2477047E-02 0.4504496E-08 0.2477043E-02 0.0000000E+00 8 Ca++ 0.5074067E-04 0.5074067E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3859152E-02 0.6724210E-04 0.3791910E-02 0.0000000E+00 10 Fe++ 0.3657501E-03 0.7555506E-08 0.3657426E-03 0.0000000E+00 11 Na+ 0.1613848E-03 0.1613848E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1409E-17 Mass of aqueous solution: 0.999955E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7653E-04 -4.116 0.4464E-02 -2.350 1.186 0.1885E-02 greenalite 0.6054E-07 -7.218 0.2251E-04 -4.648 0.5979E-02 0.7253E-05 hematite -.2290E-07 1.000 -.3658E-05 1.000 -.9717E-03 -.6933E-06 lizardite 0.1238E-02 -2.907 0.3432 -0.464 91.17 0.1318 magnetite 0.1176E-03 -3.930 0.2721E-01 -1.565 7.229 0.5233E-02 pyrite 0.1294E-04 -4.888 0.1553E-02 -2.809 0.4125 0.3098E-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 greenalite 0.4888E-04 0.4888E-04 1.0000 -4.311 hematite 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 = 0.376437 g Volume = 0.139278 cm3 Porosity: 87.7353% V(tot) - V(min): 0.99632E+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: 0.3390000 g log = -0.4698 Original solution: 999.9993000 g Original solution / Rock added: 2949.85 (Water/Rock Ratio), log = 3.4698 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5261E-06 1.0005 0.1634E-07 0.1633E-07 CH4,gas 0.1124E-03 1.0008 0.3491E-05 0.3488E-05 H2,gas 0.2330E-03 1.0000 0.7233E-05 0.7232E-05 H2S,gas 0.2550E-06 0.9998 0.7912E-08 0.7914E-08 S2,gas 0.1502E-29 1.0000 0.4661E-31 0.4661E-31 CO,gas 0.1184E-14 1.0000 0.3673E-16 0.3673E-16 SO3,gas 0.3275E-51 1.0000 0.1016E-52 0.1016E-52 O2,gas 0.8968E-05 1.0000 0.2783E-06 0.2783E-06 SO2,gas 0.3303E-27 1.0000 0.1025E-28 0.1025E-28 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 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-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 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.60 -8.79 -2.929 0.11988E+05 -7.787 3 CH4,gas 3.97 -2.49 -6.46 -1.614 0.88093E+04 -5.457 4 H2,gas 9.42 3.28 -6.14 -3.509 0.83777E+04 -5.141 5 H2S,gas -6.90 -16.01 -9.10 -4.551 0.12417E+05 -8.102 6 S2,gas -6.24 -38.57 -32.33 -4.974 0.44109E+05 -31.332 7 CO,gas 5.11 -12.32 -17.43 -5.365 0.23786E+05 -16.435 8 SO3,gas 24.88 -29.12 -53.99 -13.498 0.73662E+05 -52.993 9 O2,gas 66.26 -6.56 -72.81 -48.542 0.99338E+05 -71.813 10 SO2,gas 4.15 -25.84 -29.99 -7.997 0.40914E+05 -28.989 11 HCl,gas 7.30 -14.22 -21.52 -10.761 0.29362E+05 -21.522 19 ankerite -0.28 -4.23 -3.95 -0.659 0.53939E+04 22 aragonite 2.03 0.73 -1.30 -0.433 0.17731E+04 24 calcite 1.87 0.73 -1.14 -0.380 0.15558E+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 0.14459E+04 34 diamond -4.48 -9.04 -4.57 -1.305 0.62295E+04 37 dolomite,ordered 3.05 1.57 -1.48 -0.247 0.20202E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.04 -4.06 -1.159 0.55354E+04 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 55 magnesite 2.40 0.84 -1.56 -0.521 0.21326E+04 59 magnesioferrite 36.36 34.44 -1.92 -0.157 0.26251E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.37 -1.62 -0.541 0.22143E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.04 -0.382 0.14153E+04 77 siderite -1.76 -4.96 -3.20 -1.068 0.43698E+04 88 troilite-low -4.00 -5.37 -1.36 -0.454 0.18582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 104 artinite 19.66 17.27 -2.39 -0.217 0.32553E+04 105 dolomite,disordered 4.07 1.57 -2.50 -0.417 0.34115E+04 106 ferrous-oxide 13.53 10.64 -2.90 -0.724 0.39497E+04 109 nesquehonite 5.00 0.84 -4.16 -0.694 0.56768E+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 = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3390000 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 = .3935134E-03 Osmotic coef. = 0.9855 True ionic strength = .5135349E-03 Chg. balance for total moles = 0.4876E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47633E-10 -10.3221 0.45611E-10 -10.3409 0.95755E+00 -0.0188 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13828E-03 -3.8592 0.13237E-03 -3.8782 0.95731E+00 -0.0189 4 SO4-- 0.38688E-08 -8.4124 0.34298E-08 -8.4647 0.88653E+00 -0.0523 5 HCO3- 0.57549E-05 -5.2400 0.55093E-05 -5.2589 0.95733E+00 -0.0189 6 HS- 0.22726E-05 -5.6435 0.21756E-05 -5.6624 0.95731E+00 -0.0189 7 H4SiO4 0.10370E-08 -8.9842 0.10370E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.50051E-04 -4.3006 0.44363E-04 -4.3530 0.88636E+00 -0.0524 9 Mg++ 0.64227E-04 -4.1923 0.56923E-04 -4.2447 0.88627E+00 -0.0524 10 Fe++ 0.10293E-09 -9.9875 0.91226E-10 -10.0399 0.88629E+00 -0.0524 11 Na+ 0.16137E-03 -3.7922 0.15448E-03 -3.8111 0.95730E+00 -0.0190 12 HSiO3- 0.34283E-08 -8.4649 0.32820E-08 -8.4839 0.95731E+00 -0.0189 13 Ca(HSiO3)+ 0.15530E-11 -11.8088 0.14867E-11 -11.8278 0.95734E+00 -0.0189 14 Mg(HSiO3)+ 0.35435E-11 -11.4506 0.33923E-11 -11.4695 0.95734E+00 -0.0189 15 NaHSiO3,aq 0.34266E-10 -10.4651 0.34266E-10 -10.4651 0.10000E+01 0.0000 16 CH4,aq 0.44936E-08 -8.3474 0.44932E-08 -8.3474 0.99991E+00 0.0000 21 CO,aq 0.36347E-19 -19.4395 0.36347E-19 -19.4395 0.10000E+01 0.0000 22 CO2,aq 0.55048E-09 -9.2593 0.55042E-09 -9.2593 0.99991E+00 0.0000 23 CO3-2 0.64573E-05 -5.1900 0.57243E-05 -5.2423 0.88648E+00 -0.0523 24 CaCO3,aq 0.53773E-06 -6.2694 0.53773E-06 -6.2694 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.28371E-08 -8.5471 0.27161E-08 -8.5661 0.95734E+00 -0.0189 26 CaCl+ 0.31231E-08 -8.5054 0.29898E-08 -8.5244 0.95734E+00 -0.0189 27 CaCl2,aq 0.17551E-12 -12.7557 0.17551E-12 -12.7557 0.10000E+01 0.0000 28 CaOH+ 0.14884E-06 -6.8273 0.14249E-06 -6.8462 0.95734E+00 -0.0189 29 CaSO4,aq 0.19584E-10 -10.7081 0.19584E-10 -10.7081 0.10000E+01 0.0000 30 HCl,aq 0.11842E-14 -14.9266 0.11842E-14 -14.9266 0.10000E+01 0.0000 35 FeCl+ 0.87031E-14 -14.0603 0.83318E-14 -14.0793 0.95734E+00 -0.0189 38 FeO,aq 0.17312E-09 -9.7617 0.17312E-09 -9.7617 0.10000E+01 0.0000 39 FeOH+ 0.10165E-08 -8.9929 0.97318E-09 -9.0118 0.95734E+00 -0.0189 40 HFeO2- 0.62998E-08 -8.2007 0.60309E-08 -8.2196 0.95731E+00 -0.0189 41 FeO+ 0.17053E-15 -15.7682 0.16326E-15 -15.7871 0.95734E+00 -0.0189 43 FeO2- 0.86930E-11 -11.0608 0.83219E-11 -11.0798 0.95731E+00 -0.0189 44 HFeO2,aq 0.15165E-11 -11.8191 0.15165E-11 -11.8191 0.10000E+01 0.0000 45 H2,aq 0.57236E-08 -8.2423 0.57231E-08 -8.2424 0.99991E+00 0.0000 46 MgCO3,aq 0.30946E-06 -6.5094 0.30946E-06 -6.5094 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.35493E-08 -8.4499 0.33978E-08 -8.4688 0.95734E+00 -0.0189 48 MgCl+ 0.57552E-08 -8.2399 0.55097E-08 -8.2589 0.95734E+00 -0.0189 49 MgOH+ 0.27038E-05 -5.5680 0.25884E-05 -5.5870 0.95734E+00 -0.0189 50 NaCl,aq 0.34079E-08 -8.4675 0.34079E-08 -8.4675 0.10000E+01 0.0000 51 NaOH,aq 0.21240E-07 -7.6728 0.21240E-07 -7.6728 0.10000E+01 0.0000 53 OH- 0.23356E-03 -3.6316 0.22358E-03 -3.6506 0.95729E+00 -0.0190 56 H2S,aq 0.96021E-09 -9.0176 0.96012E-09 -9.0177 0.99991E+00 0.0000 57 S2-2 0.13480E-15 -15.8703 0.11950E-15 -15.9226 0.88648E+00 -0.0523 63 SO3-2 0.67732E-17 -17.1692 0.60066E-17 -17.2214 0.88681E+00 -0.0522 65 HSO4- 0.15452E-16 -16.8110 0.14793E-16 -16.8300 0.95736E+00 -0.0189 67 S2O3-2 0.22903E-19 -19.6401 0.20303E-19 -19.6924 0.88648E+00 -0.0523 Charge balance for all species = 0.4760E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4763305E-10 -.2437602E-03 -.2456919E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1382776E-03 0.1382899E-03 0.4902718E+01 6.4627 4 SO4-- 0.3868809E-08 -.2034858E-08 -.1954688E-03 12.2171 5 HCO3- 0.5754882E-05 0.1307078E-04 0.7975306E+00 5.0820 6 HS- 0.2272632E-05 0.2279516E-05 0.7538702E-01 4.6785 7 H4SiO4 0.1036977E-08 0.4504674E-08 0.4329620E-03 -8.9842 8 Ca++ 0.5005116E-04 0.5074371E-04 0.2033676E+01 16.3289 9 Mg++ 0.6422707E-04 0.6724959E-04 0.1634948E+01 16.4371 10 Fe++ 0.1029300E-09 0.7602649E-08 0.4245788E-03 10.6420 11 Na+ 0.1613698E-03 0.1613945E-03 0.3710371E+01 6.5298 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8500555E-02 -.2437456E-03 -.8256810E-02 0.0000000E+00 2 H2O 0.5550690E+02 0.5550517E+02 0.1731263E-02 0.0000000E+00 3 Cl- 0.1382816E-03 0.1382816E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3261695E-04 -.2034737E-08 0.3261899E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4470974E-05 0.2279380E-05 -.6750353E-05 0.0000000E+00 7 H4SiO4 0.2477047E-02 0.4504405E-08 0.2477043E-02 0.0000000E+00 8 Ca++ 0.5074067E-04 0.5074067E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3859152E-02 0.6724557E-04 0.3791906E-02 0.0000000E+00 10 Fe++ 0.3657501E-03 0.7602194E-08 0.3657425E-03 0.0000000E+00 11 Na+ 0.1613848E-03 0.1613848E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1084E-18 Mass of aqueous solution: 0.999955E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7653E-04 -4.116 0.4464E-02 -2.350 1.186 0.1885E-02 greenalite 0.6111E-07 -7.214 0.2272E-04 -4.644 0.6034E-02 0.7320E-05 lizardite 0.1238E-02 -2.907 0.3432 -0.464 91.17 0.1318 magnetite 0.1175E-03 -3.930 0.2721E-01 -1.565 7.229 0.5233E-02 pyrite 0.1293E-04 -4.888 0.1552E-02 -2.809 0.4123 0.3096E-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 greenalite 0.4934E-04 0.4934E-04 1.0000 -4.307 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 = 0.376436 g Volume = 0.139278 cm3 Porosity: 87.7353% V(tot) - V(min): 0.99632E+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: 0.3390000 g log = -0.4698 Original solution: 999.9993000 g Original solution / Rock added: 2949.85 (Water/Rock Ratio), log = 3.4698 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0310 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9996E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5261E-06 1.0005 0.1634E-07 0.1633E-07 CH4,gas 0.1211E-03 1.0008 0.3760E-05 0.3757E-05 H2,gas 0.2374E-03 1.0000 0.7368E-05 0.7368E-05 H2S,gas 0.2566E-06 0.9998 0.7961E-08 0.7963E-08 S2,gas 0.1465E-29 1.0000 0.4547E-31 0.4547E-31 CO,gas 0.1206E-14 1.0000 0.3742E-16 0.3742E-16 SO3,gas 0.3059E-51 1.0000 0.9494E-53 0.9494E-53 O2,gas 0.8640E-05 1.0000 0.2682E-06 0.2682E-06 SO2,gas 0.3144E-27 1.0000 0.9756E-29 0.9756E-29 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-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 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.60 -8.79 -2.929 0.11988E+05 -7.787 3 CH4,gas 3.97 -2.46 -6.42 -1.606 0.87653E+04 -5.425 4 H2,gas 9.42 3.29 -6.13 -3.504 0.83667E+04 -5.133 5 H2S,gas -6.90 -16.00 -9.10 -4.550 0.12414E+05 -8.099 6 S2,gas -6.24 -38.58 -32.34 -4.976 0.44124E+05 -31.342 7 CO,gas 5.11 -12.31 -17.43 -5.362 0.23775E+05 -16.427 8 SO3,gas 24.88 -29.15 -54.02 -13.506 0.73702E+05 -53.023 9 O2,gas 66.26 -6.57 -72.83 -48.553 0.99360E+05 -71.830 10 SO2,gas 4.15 -25.86 -30.01 -8.003 0.40943E+05 -29.011 11 HCl,gas 7.30 -14.22 -21.52 -10.761 0.29362E+05 -21.522 19 ankerite -0.28 -4.23 -3.95 -0.658 0.53902E+04 22 aragonite 2.03 0.73 -1.30 -0.433 0.17731E+04 24 calcite 1.87 0.73 -1.14 -0.380 0.15558E+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 0.14459E+04 34 diamond -4.48 -9.03 -4.55 -1.300 0.62075E+04 37 dolomite,ordered 3.05 1.57 -1.48 -0.247 0.20202E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -9.03 -4.04 -1.155 0.55134E+04 49 hematite 18.00 18.00 0.00 0.000 0.36676E+01 55 magnesite 2.40 0.84 -1.56 -0.521 0.21326E+04 59 magnesioferrite 36.36 34.44 -1.93 -0.157 0.26288E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 70 pyrrhotite -3.74 -5.36 -1.62 -0.539 0.22069E+04 71 pyrrhotiteFe0.875 -6.07 -7.10 -1.03 -0.380 0.14098E+04 77 siderite -1.76 -4.96 -3.20 -1.067 0.43662E+04 88 troilite-low -4.00 -5.36 -1.36 -0.452 0.18509E+04 94 akaganeite 10.87 9.00 -1.87 -0.405 0.25529E+04 104 artinite 19.66 17.27 -2.39 -0.217 0.32553E+04 105 dolomite,disordered 4.07 1.57 -2.50 -0.417 0.34115E+04 106 ferrous-oxide 13.53 10.64 -2.89 -0.723 0.39460E+04 109 nesquehonite 5.00 0.84 -4.16 -0.694 0.56768E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3390000 g New total amount of reactant added: 0.3490000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4958E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3490000 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 = .3943834E-03 Osmotic coef. = 0.9855 True ionic strength = .5150918E-03 Chg. balance for total moles = 0.4958E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47454E-10 -10.3237 0.45438E-10 -10.3426 0.95751E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13829E-03 -3.8592 0.13238E-03 -3.8782 0.95727E+00 -0.0190 4 SO4-- 0.43037E-10 -10.3662 0.38148E-10 -10.4185 0.88640E+00 -0.0524 5 HCO3- 0.54846E-05 -5.2609 0.52504E-05 -5.2798 0.95730E+00 -0.0190 6 HS- 0.34365E-05 -5.4639 0.32896E-05 -5.4829 0.95727E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9842 0.10369E-08 -8.9842 0.10000E+01 0.0000 8 Ca++ 0.51130E-04 -4.2913 0.45312E-04 -4.3438 0.88623E+00 -0.0525 9 Mg++ 0.63751E-04 -4.1955 0.56492E-04 -4.2480 0.88614E+00 -0.0525 10 Fe++ 0.15390E-09 -9.8128 0.13638E-09 -9.8653 0.88616E+00 -0.0525 11 Na+ 0.16141E-03 -3.7921 0.15451E-03 -3.8110 0.95726E+00 -0.0190 12 HSiO3- 0.34414E-08 -8.4633 0.32943E-08 -8.4822 0.95727E+00 -0.0190 13 Ca(HSiO3)+ 0.15922E-11 -11.7980 0.15243E-11 -11.8169 0.95730E+00 -0.0190 14 Mg(HSiO3)+ 0.35300E-11 -11.4522 0.33793E-11 -11.4712 0.95730E+00 -0.0190 15 NaHSiO3,aq 0.34402E-10 -10.4634 0.34402E-10 -10.4634 0.10000E+01 0.0000 16 CH4,aq 0.58218E-06 -6.2349 0.58213E-06 -6.2350 0.99991E+00 0.0000 17 C2H6,aq 0.11161E-16 -16.9523 0.11160E-16 -16.9523 0.99991E+00 0.0000 21 CO,aq 0.11794E-18 -18.9283 0.11794E-18 -18.9283 0.10000E+01 0.0000 22 CO2,aq 0.52262E-09 -9.2818 0.52257E-09 -9.2819 0.99991E+00 0.0000 23 CO3-2 0.61781E-05 -5.2091 0.54760E-05 -5.2615 0.88635E+00 -0.0524 24 CaCO3,aq 0.52541E-06 -6.2795 0.52541E-06 -6.2795 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.27617E-08 -8.5588 0.26438E-08 -8.5778 0.95730E+00 -0.0190 26 CaCl+ 0.31901E-08 -8.4962 0.30539E-08 -8.5151 0.95730E+00 -0.0190 27 CaCl2,aq 0.17928E-12 -12.7465 0.17928E-12 -12.7465 0.10000E+01 0.0000 28 CaOH+ 0.15260E-06 -6.8164 0.14609E-06 -6.8354 0.95730E+00 -0.0190 29 CaSO4,aq 0.22248E-12 -12.6527 0.22248E-12 -12.6527 0.10000E+01 0.0000 30 HCl,aq 0.11797E-14 -14.9282 0.11797E-14 -14.9282 0.10000E+01 0.0000 35 FeCl+ 0.13011E-13 -13.8857 0.12456E-13 -13.9046 0.95730E+00 -0.0190 38 FeO,aq 0.26077E-09 -9.5837 0.26077E-09 -9.5837 0.10000E+01 0.0000 39 FeOH+ 0.15255E-08 -8.8166 0.14604E-08 -8.8355 0.95730E+00 -0.0190 40 HFeO2- 0.95260E-08 -8.0211 0.91190E-08 -8.0401 0.95727E+00 -0.0190 41 FeO+ 0.13842E-15 -15.8588 0.13251E-15 -15.8777 0.95730E+00 -0.0190 43 FeO2- 0.71101E-11 -11.1481 0.68063E-11 -11.1671 0.95727E+00 -0.0190 44 HFeO2,aq 0.12357E-11 -11.9081 0.12357E-11 -11.9081 0.10000E+01 0.0000 45 H2,aq 0.19562E-07 -7.7086 0.19561E-07 -7.7086 0.99991E+00 0.0000 46 MgCO3,aq 0.29380E-06 -6.5319 0.29380E-06 -6.5319 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.33570E-08 -8.4741 0.32137E-08 -8.4930 0.95730E+00 -0.0190 48 MgCl+ 0.57120E-08 -8.2432 0.54681E-08 -8.2622 0.95730E+00 -0.0190 49 MgOH+ 0.26936E-05 -5.5697 0.25786E-05 -5.5886 0.95730E+00 -0.0190 50 NaCl,aq 0.34087E-08 -8.4674 0.34087E-08 -8.4674 0.10000E+01 0.0000 51 NaOH,aq 0.21326E-07 -7.6711 0.21326E-07 -7.6711 0.10000E+01 0.0000 53 OH- 0.23446E-03 -3.6299 0.22443E-03 -3.6489 0.95725E+00 -0.0190 56 H2S,aq 0.14464E-08 -8.8397 0.14462E-08 -8.8398 0.99991E+00 0.0000 57 S2-2 0.90184E-16 -16.0449 0.79934E-16 -16.0973 0.88635E+00 -0.0524 63 SO3-2 0.25752E-18 -18.5892 0.22834E-18 -18.6414 0.88668E+00 -0.0522 65 HSO4- 0.17121E-18 -18.7665 0.16391E-18 -18.7854 0.95733E+00 -0.0189 Charge balance for all species = 0.1961E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4745429E-10 -.2443575E-03 -.2462941E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1382868E-03 0.1382992E-03 0.4903046E+01 6.4644 4 SO4-- 0.4303717E-10 -.5870260E-06 -.5638981E-01 10.2666 5 HCO3- 0.5484624E-05 0.1307080E-04 0.7975317E+00 5.0628 6 HS- 0.3436470E-05 0.4024986E-05 0.1331123E+00 4.8597 7 H4SiO4 0.1036934E-08 0.4517821E-08 0.4342256E-03 -8.9842 8 Ca++ 0.5112978E-04 0.5181375E-04 0.2076560E+01 16.3414 9 Mg++ 0.6375078E-04 0.6674726E-04 0.1622735E+01 16.4371 10 Fe++ 0.1538959E-09 0.1147457E-07 0.6408108E-03 10.8199 11 Na+ 0.1614087E-03 0.1614335E-03 0.3711267E+01 6.5315 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8751694E-02 -.2443426E-03 -.8507351E-02 0.0000000E+00 2 H2O 0.5550688E+02 0.5550509E+02 0.1789306E-02 0.0000000E+00 3 Cl- 0.1382907E-03 0.1382907E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3282676E-04 -.5869900E-06 0.3341375E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4602861E-05 0.4024739E-05 -.8627600E-05 0.0000000E+00 7 H4SiO4 0.2550117E-02 0.4517544E-08 0.2550112E-02 0.0000000E+00 8 Ca++ 0.5181057E-04 0.5181057E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3972991E-02 0.6674318E-04 0.3906248E-02 0.0000000E+00 10 Fe++ 0.3765392E-03 0.1147387E-07 0.3765277E-03 0.0000000E+00 11 Na+ 0.1614236E-03 0.1614236E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.7589E-18 Mass of aqueous solution: 0.999954E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3490000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.8143E-04 -4.089 0.4750E-02 -2.323 1.225 0.2006E-02 greenalite 0.1163E-06 -6.934 0.4323E-04 -4.364 0.1115E-01 0.1393E-04 lizardite 0.1275E-02 -2.895 0.3533 -0.452 91.14 0.1357 magnetite 0.1213E-03 -3.916 0.2807E-01 -1.552 7.242 0.5398E-02 pyrite 0.1239E-04 -4.907 0.1487E-02 -2.828 0.3836 0.2967E-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 greenalite 0.9121E-04 0.9121E-04 1.0000 -4.040 lizardite 0.9999E+00 0.9999E+00 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 = 0.387648 g Volume = 0.143441 cm3 Porosity: 87.4130% V(tot) - V(min): 0.99616E+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: 0.3490000 g log = -0.4572 Original solution: 999.9993000 g Original solution / Rock added: 2865.33 (Water/Rock Ratio), log = 3.4572 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0315 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9838E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4915E-06 1.0005 0.1551E-07 0.1550E-07 CH4,gas 0.1544E-01 1.0007 0.4871E-03 0.4868E-03 H2,gas 0.7986E-03 1.0000 0.2518E-04 0.2518E-04 H2S,gas 0.3804E-06 0.9998 0.1199E-07 0.1199E-07 S2,gas 0.2800E-30 1.0000 0.8831E-32 0.8831E-32 CO,gas 0.3851E-14 1.0000 0.1214E-15 0.1214E-15 SO3,gas 0.3323E-53 1.0000 0.1048E-54 0.1048E-54 O2,gas 0.7279E-06 1.0000 0.2295E-07 0.2295E-07 SO2,gas 0.1167E-28 1.0000 0.3681E-30 0.3681E-30 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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.62 -8.81 -2.936 0.12019E+05 -7.809 3 CH4,gas 3.97 -0.34 -4.31 -1.078 0.58833E+04 -3.312 4 H2,gas 9.42 3.82 -5.60 -3.199 0.76385E+04 -4.599 5 H2S,gas -6.90 -15.83 -8.92 -4.461 0.12171E+05 -7.921 6 S2,gas -6.24 -39.29 -33.05 -5.085 0.45095E+05 -32.054 7 CO,gas 5.11 -11.80 -16.92 -5.205 0.23078E+05 -15.916 8 SO3,gas 24.88 -31.10 -55.98 -13.995 0.76372E+05 -54.980 9 O2,gas 66.26 -7.64 -73.90 -49.265 0.10082E+06 -72.897 10 SO2,gas 4.15 -27.28 -31.43 -8.382 0.42885E+05 -30.434 11 HCl,gas 7.30 -14.22 -21.52 -10.762 0.29364E+05 -21.523 19 ankerite -0.28 -4.08 -3.81 -0.634 0.51920E+04 22 aragonite 2.03 0.72 -1.31 -0.437 0.17868E+04 24 calcite 1.87 0.72 -1.15 -0.383 0.15695E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.98 -3.51 -1.001 0.47819E+04 37 dolomite,ordered 3.05 1.53 -1.51 -0.252 0.20647E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.98 -3.00 -0.856 0.40878E+04 49 hematite 18.00 17.82 -0.18 -0.022 0.24640E+03 55 magnesite 2.40 0.81 -1.59 -0.529 0.21634E+04 59 magnesioferrite 36.36 34.26 -2.10 -0.172 0.28715E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.82 -4.95 -1.238 0.67538E+04 70 pyrrhotite -3.74 -5.01 -1.26 -0.421 0.17215E+04 71 pyrrhotiteFe0.875 -6.07 -6.83 -0.77 -0.282 0.10450E+04 77 siderite -1.76 -4.80 -3.04 -1.015 0.41542E+04 88 troilite-low -4.00 -5.01 -1.00 -0.334 0.13654E+04 94 akaganeite 10.87 8.91 -1.96 -0.424 0.26743E+04 104 artinite 19.66 17.25 -2.41 -0.219 0.32860E+04 105 dolomite,disordered 4.07 1.53 -2.53 -0.422 0.34560E+04 106 ferrous-oxide 13.53 10.82 -2.71 -0.679 0.37033E+04 109 nesquehonite 5.00 0.81 -4.18 -0.697 0.57076E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3490000 g New total amount of reactant added: 0.3590000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4865E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3590000 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 = .3941298E-03 Osmotic coef. = 0.9856 True ionic strength = .5158270E-03 Chg. balance for total moles = 0.4865E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47177E-10 -10.3263 0.45172E-10 -10.3451 0.95750E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13830E-03 -3.8592 0.13238E-03 -3.8782 0.95726E+00 -0.0190 4 SO4-- 0.20364E-10 -10.6911 0.18049E-10 -10.7435 0.88633E+00 -0.0524 5 HCO3- 0.51708E-05 -5.2864 0.49499E-05 -5.3054 0.95728E+00 -0.0190 6 HS- 0.37041E-05 -5.4313 0.35458E-05 -5.4503 0.95726E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.52212E-04 -4.2822 0.46269E-04 -4.3347 0.88616E+00 -0.0525 9 Mg++ 0.63011E-04 -4.2006 0.55832E-04 -4.2531 0.88607E+00 -0.0525 10 Fe++ 0.16299E-09 -9.7878 0.14443E-09 -9.8404 0.88609E+00 -0.0525 11 Na+ 0.16145E-03 -3.7920 0.15454E-03 -3.8109 0.95725E+00 -0.0190 12 HSiO3- 0.34617E-08 -8.4607 0.33137E-08 -8.4797 0.95726E+00 -0.0190 13 Ca(HSiO3)+ 0.16354E-11 -11.7864 0.15656E-11 -11.8053 0.95729E+00 -0.0190 14 Mg(HSiO3)+ 0.35094E-11 -11.4548 0.33595E-11 -11.4737 0.95729E+00 -0.0190 15 NaHSiO3,aq 0.34612E-10 -10.4608 0.34612E-10 -10.4608 0.10000E+01 0.0000 16 CH4,aq 0.12504E-05 -5.9030 0.12503E-05 -5.9030 0.99991E+00 0.0000 17 C2H6,aq 0.41843E-16 -16.3784 0.41839E-16 -16.3784 0.99991E+00 0.0000 21 CO,aq 0.13600E-18 -18.8664 0.13600E-18 -18.8664 0.10000E+01 0.0000 22 CO2,aq 0.48982E-09 -9.3100 0.48977E-09 -9.3100 0.99991E+00 0.0000 23 CO3-2 0.58593E-05 -5.2322 0.51930E-05 -5.2846 0.88629E+00 -0.0524 24 CaCO3,aq 0.50877E-06 -6.2935 0.50877E-06 -6.2935 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.26586E-08 -8.5753 0.25451E-08 -8.5943 0.95729E+00 -0.0190 26 CaCl+ 0.32576E-08 -8.4871 0.31185E-08 -8.5061 0.95729E+00 -0.0190 27 CaCl2,aq 0.18308E-12 -12.7374 0.18308E-12 -12.7374 0.10000E+01 0.0000 28 CaOH+ 0.15675E-06 -6.8048 0.15005E-06 -6.8238 0.95729E+00 -0.0190 29 CaSO4,aq 0.10748E-12 -12.9687 0.10748E-12 -12.9687 0.10000E+01 0.0000 30 HCl,aq 0.11729E-14 -14.9307 0.11729E-14 -14.9307 0.10000E+01 0.0000 35 FeCl+ 0.13780E-13 -13.8607 0.13192E-13 -13.8797 0.95729E+00 -0.0190 38 FeO,aq 0.27943E-09 -9.5537 0.27943E-09 -9.5537 0.10000E+01 0.0000 39 FeOH+ 0.16251E-08 -8.7891 0.15557E-08 -8.8081 0.95729E+00 -0.0190 40 HFeO2- 0.10268E-07 -7.9885 0.98290E-08 -8.0075 0.95726E+00 -0.0190 41 FeO+ 0.13294E-15 -15.8763 0.12726E-15 -15.8953 0.95729E+00 -0.0190 43 FeO2- 0.69092E-11 -11.1606 0.66139E-11 -11.1795 0.95726E+00 -0.0190 44 HFeO2,aq 0.11937E-11 -11.9231 0.11937E-11 -11.9231 0.10000E+01 0.0000 45 H2,aq 0.24069E-07 -7.6185 0.24067E-07 -7.6186 0.99991E+00 0.0000 46 MgCO3,aq 0.27536E-06 -6.5601 0.27536E-06 -6.5601 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.31279E-08 -8.5047 0.29943E-08 -8.5237 0.95729E+00 -0.0190 48 MgCl+ 0.56457E-08 -8.2483 0.54045E-08 -8.2672 0.95729E+00 -0.0190 49 MgOH+ 0.26779E-05 -5.5722 0.25635E-05 -5.5912 0.95729E+00 -0.0190 50 NaCl,aq 0.34097E-08 -8.4673 0.34097E-08 -8.4673 0.10000E+01 0.0000 51 NaOH,aq 0.21456E-07 -7.6685 0.21456E-07 -7.6685 0.10000E+01 0.0000 53 OH- 0.23584E-03 -3.6274 0.22576E-03 -3.6464 0.95724E+00 -0.0190 56 H2S,aq 0.15499E-08 -8.8097 0.15497E-08 -8.8097 0.99991E+00 0.0000 57 S2-2 0.85163E-16 -16.0697 0.75479E-16 -16.1222 0.88629E+00 -0.0524 63 SO3-2 0.14992E-18 -18.8241 0.13292E-18 -18.8764 0.88662E+00 -0.0523 65 HSO4- 0.80534E-19 -19.0940 0.77096E-19 -19.1130 0.95731E+00 -0.0189 Charge balance for all species = 0.4909E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4717713E-10 -.2453813E-03 -.2473259E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1382961E-03 0.1383084E-03 0.4903375E+01 6.4670 4 SO4-- 0.2036373E-10 -.1256366E-05 -.1206867E+00 9.9467 5 HCO3- 0.5170787E-05 0.1307082E-04 0.7975328E+00 5.0397 6 HS- 0.3704101E-05 0.4962038E-05 0.1641020E+00 4.8948 7 H4SiO4 0.1036923E-08 0.4538349E-08 0.4361986E-03 -8.9843 8 Ca++ 0.5221235E-04 0.5288379E-04 0.2119445E+01 16.3555 9 Mg++ 0.6301055E-04 0.6597257E-04 0.1603901E+01 16.4371 10 Fe++ 0.1629918E-09 0.1234357E-07 0.6893408E-03 10.8499 11 Na+ 0.1614476E-03 0.1614725E-03 0.3712164E+01 6.5342 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9002832E-02 -.2453659E-03 -.8757467E-02 0.0000000E+00 2 H2O 0.5550686E+02 0.5550501E+02 0.1846888E-02 0.0000000E+00 3 Cl- 0.1382998E-03 0.1382998E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3303657E-04 -.1256287E-05 0.3429285E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4734748E-05 0.4961727E-05 -.9696475E-05 0.0000000E+00 7 H4SiO4 0.2623186E-02 0.4538064E-08 0.2623181E-02 0.0000000E+00 8 Ca++ 0.5288048E-04 0.5288048E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4086830E-02 0.6596844E-04 0.4020862E-02 0.0000000E+00 10 Fe++ 0.3873283E-03 0.1234279E-07 0.3873160E-03 0.0000000E+00 11 Na+ 0.1614623E-03 0.1614623E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8674E-18 Mass of aqueous solution: 0.999952E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3590000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.8649E-04 -4.063 0.5045E-02 -2.297 1.265 0.2130E-02 greenalite 0.1327E-06 -6.877 0.4933E-04 -4.307 0.1237E-01 0.1590E-04 lizardite 0.1311E-02 -2.882 0.3634 -0.440 91.11 0.1396 magnetite 0.1249E-03 -3.904 0.2891E-01 -1.539 7.247 0.5559E-02 pyrite 0.1230E-04 -4.910 0.1476E-02 -2.831 0.3699 0.2944E-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 greenalite 0.1012E-03 0.1012E-03 1.0000 -3.995 lizardite 0.9999E+00 0.9999E+00 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 = 0.398893 g Volume = 0.147614 cm3 Porosity: 87.0922% V(tot) - V(min): 0.99599E+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: 0.3590000 g log = -0.4449 Original solution: 999.9993000 g Original solution / Rock added: 2785.51 (Water/Rock Ratio), log = 3.4449 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0321 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9665E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4526E-06 1.0005 0.1454E-07 0.1453E-07 CH4,gas 0.3257E-01 1.0007 0.1046E-02 0.1045E-02 H2,gas 0.9652E-03 1.0000 0.3098E-04 0.3098E-04 H2S,gas 0.4004E-06 0.9998 0.1285E-07 0.1285E-07 S2,gas 0.2087E-30 1.0000 0.6698E-32 0.6698E-32 CO,gas 0.4362E-14 1.0000 0.1400E-15 0.1400E-15 SO3,gas 0.1527E-53 1.0000 0.4900E-55 0.4900E-55 O2,gas 0.4724E-06 1.0000 0.1516E-07 0.1516E-07 SO2,gas 0.6597E-29 1.0000 0.2118E-30 0.2118E-30 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.14541E-10 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.65 -8.84 -2.946 0.12057E+05 -7.838 3 CH4,gas 3.97 -0.01 -3.98 -0.995 0.54304E+04 -2.980 4 H2,gas 9.42 3.91 -5.51 -3.148 0.75157E+04 -4.509 5 H2S,gas -6.90 -15.80 -8.89 -4.446 0.12130E+05 -7.891 6 S2,gas -6.24 -39.41 -33.17 -5.104 0.45259E+05 -32.174 7 CO,gas 5.11 -11.74 -16.85 -5.186 0.22993E+05 -15.854 8 SO3,gas 24.88 -31.43 -56.31 -14.077 0.76823E+05 -55.310 9 O2,gas 66.26 -7.82 -74.08 -49.385 0.10106E+06 -73.077 10 SO2,gas 4.15 -27.52 -31.67 -8.446 0.43213E+05 -30.674 11 HCl,gas 7.30 -14.22 -21.53 -10.763 0.29368E+05 -21.526 19 ankerite -0.28 -4.10 -3.82 -0.636 0.52085E+04 22 aragonite 2.03 0.71 -1.32 -0.441 0.18059E+04 24 calcite 1.87 0.71 -1.16 -0.388 0.15886E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.83 -3.35 -0.958 0.45747E+04 37 dolomite,ordered 3.05 1.49 -1.56 -0.259 0.21222E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.83 -2.84 -0.813 0.38805E+04 49 hematite 18.00 17.79 -0.21 -0.026 0.28734E+03 55 magnesite 2.40 0.79 -1.61 -0.538 0.22018E+04 59 magnesioferrite 36.36 34.23 -2.13 -0.174 0.29125E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.85 -4.92 -1.230 0.67129E+04 70 pyrrhotite -3.74 -4.95 -1.20 -0.401 0.16396E+04 71 pyrrhotiteFe0.875 -6.07 -6.79 -0.72 -0.265 0.98342E+03 77 siderite -1.76 -4.80 -3.04 -1.014 0.41517E+04 88 troilite-low -4.00 -4.95 -0.94 -0.314 0.12835E+04 94 akaganeite 10.87 8.90 -1.98 -0.427 0.26948E+04 104 artinite 19.66 17.22 -2.44 -0.222 0.33244E+04 105 dolomite,disordered 4.07 1.49 -2.58 -0.429 0.35135E+04 106 ferrous-oxide 13.53 10.85 -2.68 -0.671 0.36623E+04 109 nesquehonite 5.00 0.79 -4.21 -0.702 0.57460E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3590000 g New total amount of reactant added: 0.3690000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5120E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 = 0.3690000 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 = .3937802E-03 Osmotic coef. = 0.9858 True ionic strength = .5165021E-03 Chg. balance for total moles = 0.5120E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.46891E-10 -10.3289 0.44897E-10 -10.3478 0.95748E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13831E-03 -3.8592 0.13239E-03 -3.8781 0.95724E+00 -0.0190 4 SO4-- 0.13016E-10 -10.8855 0.11535E-10 -10.9380 0.88628E+00 -0.0524 5 HCO3- 0.48550E-05 -5.3138 0.46475E-05 -5.3328 0.95727E+00 -0.0190 6 HS- 0.38859E-05 -5.4105 0.37198E-05 -5.4295 0.95724E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.53296E-04 -4.2733 0.47226E-04 -4.3258 0.88610E+00 -0.0525 9 Mg++ 0.62251E-04 -4.2059 0.55155E-04 -4.2584 0.88602E+00 -0.0526 10 Fe++ 0.16790E-09 -9.7749 0.14877E-09 -9.8275 0.88604E+00 -0.0525 11 Na+ 0.16149E-03 -3.7919 0.15458E-03 -3.8108 0.95723E+00 -0.0190 12 HSiO3- 0.34829E-08 -8.4581 0.33340E-08 -8.4770 0.95724E+00 -0.0190 13 Ca(HSiO3)+ 0.16795E-11 -11.7748 0.16077E-11 -11.7938 0.95727E+00 -0.0190 14 Mg(HSiO3)+ 0.34881E-11 -11.4574 0.33390E-11 -11.4764 0.95727E+00 -0.0190 15 NaHSiO3,aq 0.34831E-10 -10.4580 0.34831E-10 -10.4580 0.10000E+01 0.0000 16 CH4,aq 0.19270E-05 -5.7151 0.19269E-05 -5.7151 0.99991E+00 0.0000 17 C2H6,aq 0.87672E-16 -16.0571 0.87664E-16 -16.0572 0.99991E+00 0.0000 21 CO,aq 0.14388E-18 -18.8420 0.14388E-18 -18.8420 0.10000E+01 0.0000 22 CO2,aq 0.45710E-09 -9.3400 0.45706E-09 -9.3400 0.99991E+00 0.0000 23 CO3-2 0.55354E-05 -5.2569 0.49056E-05 -5.3093 0.88623E+00 -0.0525 24 CaCO3,aq 0.49056E-06 -6.3093 0.49056E-06 -6.3093 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.25479E-08 -8.5938 0.24391E-08 -8.6128 0.95727E+00 -0.0190 26 CaCl+ 0.33253E-08 -8.4782 0.31832E-08 -8.4971 0.95727E+00 -0.0190 27 CaCl2,aq 0.18689E-12 -12.7284 0.18689E-12 -12.7284 0.10000E+01 0.0000 28 CaOH+ 0.16097E-06 -6.7933 0.15409E-06 -6.8122 0.95727E+00 -0.0190 29 CaSO4,aq 0.70116E-13 -13.1542 0.70116E-13 -13.1542 0.10000E+01 0.0000 30 HCl,aq 0.11658E-14 -14.9334 0.11658E-14 -14.9334 0.10000E+01 0.0000 35 FeCl+ 0.14195E-13 -13.8479 0.13589E-13 -13.8668 0.95727E+00 -0.0190 38 FeO,aq 0.29136E-09 -9.5356 0.29136E-09 -9.5356 0.10000E+01 0.0000 39 FeOH+ 0.16842E-08 -8.7736 0.16122E-08 -8.7926 0.95727E+00 -0.0190 40 HFeO2- 0.10772E-07 -7.9677 0.10311E-07 -7.9867 0.95724E+00 -0.0190 41 FeO+ 0.12940E-15 -15.8881 0.12387E-15 -15.9070 0.95727E+00 -0.0190 43 FeO2- 0.68078E-11 -11.1670 0.65167E-11 -11.1860 0.95724E+00 -0.0190 44 HFeO2,aq 0.11690E-11 -11.9322 0.11690E-11 -11.9322 0.10000E+01 0.0000 45 H2,aq 0.27285E-07 -7.5641 0.27283E-07 -7.5641 0.99991E+00 0.0000 46 MgCO3,aq 0.25697E-06 -6.5901 0.25697E-06 -6.5901 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.29013E-08 -8.5374 0.27773E-08 -8.5564 0.95727E+00 -0.0190 48 MgCl+ 0.55776E-08 -8.2536 0.53393E-08 -8.2725 0.95727E+00 -0.0190 49 MgOH+ 0.26616E-05 -5.5749 0.25479E-05 -5.5938 0.95727E+00 -0.0190 50 NaCl,aq 0.34106E-08 -8.4672 0.34106E-08 -8.4672 0.10000E+01 0.0000 51 NaOH,aq 0.21592E-07 -7.6657 0.21592E-07 -7.6657 0.10000E+01 0.0000 53 OH- 0.23729E-03 -3.6247 0.22714E-03 -3.6437 0.95722E+00 -0.0190 56 H2S,aq 0.16160E-08 -8.7915 0.16159E-08 -8.7916 0.99991E+00 0.0000 57 S2-2 0.82684E-16 -16.0826 0.73277E-16 -16.1350 0.88623E+00 -0.0525 63 SO3-2 0.10863E-18 -18.9641 0.96304E-19 -19.0164 0.88656E+00 -0.0523 65 HSO4- 0.51158E-19 -19.2911 0.48974E-19 -19.3100 0.95730E+00 -0.0190 Charge balance for all species = 0.5047E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4689100E-10 -.2464581E-03 -.2484113E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1383054E-03 0.1383177E-03 0.4903703E+01 6.4696 4 SO4-- 0.1301557E-10 -.1933853E-05 -.1857662E+00 9.7576 5 HCO3- 0.4855004E-05 0.1307084E-04 0.7975339E+00 5.0150 6 HS- 0.3885933E-05 0.5821415E-05 0.1925229E+00 4.9183 7 H4SiO4 0.1036916E-08 0.4559797E-08 0.4382601E-03 -8.9843 8 Ca++ 0.5329643E-04 0.5395383E-04 0.2162329E+01 16.3697 9 Mg++ 0.6225062E-04 0.6517771E-04 0.1584577E+01 16.4371 10 Fe++ 0.1679007E-09 0.1292343E-07 0.7217239E-03 10.8681 11 Na+ 0.1614864E-03 0.1615115E-03 0.3713060E+01 6.5369 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9253971E-02 -.2464423E-03 -.9007529E-02 0.0000000E+00 2 H2O 0.5550684E+02 0.5550493E+02 0.1904414E-02 0.0000000E+00 3 Cl- 0.1383088E-03 0.1383088E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3324638E-04 -.1933729E-05 0.3518010E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4866635E-05 0.5821042E-05 -.1068768E-04 0.0000000E+00 7 H4SiO4 0.2696255E-02 0.4559505E-08 0.2696250E-02 0.0000000E+00 8 Ca++ 0.5395038E-04 0.5395038E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4200670E-02 0.6517353E-04 0.4135496E-02 0.0000000E+00 10 Fe++ 0.3981174E-03 0.1292260E-07 0.3981045E-03 0.0000000E+00 11 Na+ 0.1615011E-03 0.1615011E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5421E-18 Mass of aqueous solution: 0.999951E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3690000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.9156E-04 -4.038 0.5340E-02 -2.272 1.302 0.2255E-02 greenalite 0.1452E-06 -6.838 0.5398E-04 -4.268 0.1316E-01 0.1740E-04 lizardite 0.1348E-02 -2.870 0.3735 -0.428 91.07 0.1435 magnetite 0.1285E-03 -3.891 0.2974E-01 -1.527 7.252 0.5720E-02 pyrite 0.1225E-04 -4.912 0.1469E-02 -2.833 0.3582 0.2932E-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 greenalite 0.1077E-03 0.1077E-03 1.0000 -3.968 lizardite 0.9999E+00 0.9999E+00 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 = 0.410142 g Volume = 0.151788 cm3 Porosity: 86.7735% V(tot) - V(min): 0.99581E+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: 0.3690000 g log = -0.4330 Original solution: 999.9993000 g Original solution / Rock added: 2710.03 (Water/Rock Ratio), log = 3.4330 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0327 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9496E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4150E-06 1.0005 0.1356E-07 0.1356E-07 CH4,gas 0.4932E-01 1.0007 0.1612E-02 0.1611E-02 H2,gas 0.1075E-02 1.0000 0.3512E-04 0.3512E-04 H2S,gas 0.4102E-06 0.9998 0.1340E-07 0.1340E-07 S2,gas 0.1735E-30 1.0000 0.5667E-32 0.5667E-32 CO,gas 0.4534E-14 1.0000 0.1481E-15 0.1481E-15 SO3,gas 0.9470E-54 1.0000 0.3094E-55 0.3094E-55 O2,gas 0.3612E-06 1.0000 0.1180E-07 0.1180E-07 SO2,gas 0.4639E-29 1.0000 0.1516E-30 0.1516E-30 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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 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 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 -15.68 -8.87 -2.956 0.12098E+05 -7.868 3 CH4,gas 3.97 0.18 -3.79 -0.948 0.51741E+04 -2.793 4 H2,gas 9.42 3.96 -5.45 -3.117 0.74413E+04 -4.454 5 H2S,gas -6.90 -15.78 -8.87 -4.436 0.12105E+05 -7.873 6 S2,gas -6.24 -39.48 -33.25 -5.115 0.45358E+05 -32.247 7 CO,gas 5.11 -11.72 -16.83 -5.178 0.22960E+05 -15.829 8 SO3,gas 24.88 -31.63 -56.51 -14.127 0.77095E+05 -55.509 9 O2,gas 66.26 -7.93 -74.19 -49.457 0.10121E+06 -73.186 10 SO2,gas 4.15 -27.67 -31.82 -8.485 0.43411E+05 -30.819 11 HCl,gas 7.30 -14.23 -21.53 -10.764 0.29371E+05 -21.529 19 ankerite -0.28 -4.12 -3.85 -0.641 0.52463E+04 22 aragonite 2.03 0.69 -1.34 -0.447 0.18275E+04 24 calcite 1.87 0.69 -1.18 -0.393 0.16102E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.75 -3.27 -0.935 0.44670E+04 37 dolomite,ordered 3.05 1.45 -1.60 -0.267 0.21848E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.75 -2.77 -0.790 0.37729E+04 49 hematite 18.00 17.77 -0.23 -0.028 0.31211E+03 55 magnesite 2.40 0.76 -1.64 -0.548 0.22428E+04 59 magnesioferrite 36.36 34.21 -2.15 -0.176 0.29372E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.87 -4.90 -1.226 0.66881E+04 70 pyrrhotite -3.74 -4.91 -1.17 -0.388 0.15901E+04 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94619E+03 77 siderite -1.76 -4.81 -3.05 -1.018 0.41678E+04 88 troilite-low -4.00 -4.91 -0.90 -0.301 0.12340E+04 94 akaganeite 10.87 8.89 -1.98 -0.429 0.27071E+04 104 artinite 19.66 17.19 -2.47 -0.224 0.33654E+04 105 dolomite,disordered 4.07 1.45 -2.62 -0.437 0.35760E+04 106 ferrous-oxide 13.53 10.87 -2.67 -0.667 0.36375E+04 109 nesquehonite 5.00 0.76 -4.24 -0.707 0.57869E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3690000 g New total amount of reactant added: 0.3790000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4855E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3790000 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 = .3934018E-03 Osmotic coef. = 0.9859 True ionic strength = .5171673E-03 Chg. balance for total moles = 0.4855E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.46602E-10 -10.3316 0.44620E-10 -10.3505 0.95747E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13831E-03 -3.8591 0.13240E-03 -3.8781 0.95722E+00 -0.0190 4 SO4-- 0.93408E-11 -11.0296 0.82780E-11 -11.0821 0.88622E+00 -0.0525 5 HCO3- 0.45400E-05 -5.3429 0.43459E-05 -5.3619 0.95725E+00 -0.0190 6 HS- 0.40345E-05 -5.3942 0.38619E-05 -5.4132 0.95723E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.54382E-04 -4.2645 0.48185E-04 -4.3171 0.88605E+00 -0.0525 9 Mg++ 0.61487E-04 -4.2112 0.54475E-04 -4.2638 0.88596E+00 -0.0526 10 Fe++ 0.17111E-09 -9.7667 0.15160E-09 -9.8193 0.88598E+00 -0.0526 11 Na+ 0.16153E-03 -3.7918 0.15461E-03 -3.8108 0.95721E+00 -0.0190 12 HSiO3- 0.35046E-08 -8.4554 0.33547E-08 -8.4743 0.95722E+00 -0.0190 13 Ca(HSiO3)+ 0.17243E-11 -11.7634 0.16506E-11 -11.7824 0.95726E+00 -0.0190 14 Mg(HSiO3)+ 0.34665E-11 -11.4601 0.33183E-11 -11.4791 0.95726E+00 -0.0190 15 NaHSiO3,aq 0.35055E-10 -10.4552 0.35055E-10 -10.4552 0.10000E+01 0.0000 16 CH4,aq 0.26070E-05 -5.5839 0.26068E-05 -5.5839 0.99991E+00 0.0000 17 C2H6,aq 0.14608E-15 -15.8354 0.14606E-15 -15.8355 0.99991E+00 0.0000 21 CO,aq 0.14687E-18 -18.8331 0.14687E-18 -18.8331 0.10000E+01 0.0000 22 CO2,aq 0.42479E-09 -9.3718 0.42475E-09 -9.3719 0.99991E+00 0.0000 23 CO3-2 0.52086E-05 -5.2833 0.46157E-05 -5.3358 0.88617E+00 -0.0525 24 CaCO3,aq 0.47095E-06 -6.3270 0.47095E-06 -6.3270 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.24310E-08 -8.6142 0.23271E-08 -8.6332 0.95726E+00 -0.0190 26 CaCl+ 0.33930E-08 -8.4694 0.32480E-08 -8.4884 0.95726E+00 -0.0190 27 CaCl2,aq 0.19070E-12 -12.7197 0.19070E-12 -12.7197 0.10000E+01 0.0000 28 CaOH+ 0.16526E-06 -6.7818 0.15820E-06 -6.8008 0.95726E+00 -0.0190 29 CaSO4,aq 0.51338E-13 -13.2896 0.51338E-13 -13.2896 0.10000E+01 0.0000 30 HCl,aq 0.11587E-14 -14.9360 0.11587E-14 -14.9360 0.10000E+01 0.0000 35 FeCl+ 0.14467E-13 -13.8396 0.13849E-13 -13.8586 0.95726E+00 -0.0190 38 FeO,aq 0.30062E-09 -9.5220 0.30062E-09 -9.5220 0.10000E+01 0.0000 39 FeOH+ 0.17270E-08 -8.7627 0.16532E-08 -8.7817 0.95726E+00 -0.0190 40 HFeO2- 0.11184E-07 -7.9514 0.10705E-07 -7.9704 0.95722E+00 -0.0190 41 FeO+ 0.12661E-15 -15.8975 0.12120E-15 -15.9165 0.95726E+00 -0.0190 43 FeO2- 0.67439E-11 -11.1711 0.64555E-11 -11.1901 0.95722E+00 -0.0190 44 HFeO2,aq 0.11508E-11 -11.9390 0.11508E-11 -11.9390 0.10000E+01 0.0000 45 H2,aq 0.29971E-07 -7.5233 0.29968E-07 -7.5233 0.99991E+00 0.0000 46 MgCO3,aq 0.23880E-06 -6.6220 0.23880E-06 -6.6220 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.26796E-08 -8.5719 0.25650E-08 -8.5909 0.95726E+00 -0.0190 48 MgCl+ 0.55092E-08 -8.2589 0.52737E-08 -8.2779 0.95726E+00 -0.0190 49 MgOH+ 0.26452E-05 -5.5775 0.25322E-05 -5.5965 0.95726E+00 -0.0190 50 NaCl,aq 0.34115E-08 -8.4671 0.34115E-08 -8.4671 0.10000E+01 0.0000 51 NaOH,aq 0.21731E-07 -7.6629 0.21731E-07 -7.6629 0.10000E+01 0.0000 53 OH- 0.23877E-03 -3.6220 0.22855E-03 -3.6410 0.95721E+00 -0.0190 56 H2S,aq 0.16674E-08 -8.7780 0.16673E-08 -8.7780 0.99991E+00 0.0000 57 S2-2 0.81142E-16 -16.0908 0.71906E-16 -16.1432 0.88617E+00 -0.0525 63 SO3-2 0.85630E-19 -19.0674 0.75911E-19 -19.1197 0.88651E+00 -0.0523 65 HSO4- 0.36485E-19 -19.4379 0.34927E-19 -19.4568 0.95728E+00 -0.0190 Charge balance for all species = 0.5597E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4660176E-10 -.2475640E-03 -.2495259E+00 0.0000 2 H2O 0.1000000E+01 0.5550849E+02 0.9999871E+06 0.0000 3 Cl- 0.1383147E-03 0.1383270E-03 0.4904032E+01 6.4724 4 SO4-- 0.9340758E-11 -.2614481E-05 -.2511474E+00 9.6189 5 HCO3- 0.4539958E-05 0.1307086E-04 0.7975350E+00 4.9886 6 HS- 0.4034475E-05 0.6650633E-05 0.2199464E+00 4.9373 7 H4SiO4 0.1036911E-08 0.4581750E-08 0.4403701E-03 -8.9843 8 Ca++ 0.5438185E-04 0.5502388E-04 0.2205214E+01 16.3839 9 Mg++ 0.6148704E-04 0.6437925E-04 0.1565165E+01 16.4371 10 Fe++ 0.1711130E-09 0.1339040E-07 0.7478027E-03 10.8817 11 Na+ 0.1615253E-03 0.1615504E-03 0.3713956E+01 6.5397 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9505110E-02 -.2475478E-03 -.9257562E-02 0.0000000E+00 2 H2O 0.5550682E+02 0.5550486E+02 0.1961909E-02 0.0000000E+00 3 Cl- 0.1383179E-03 0.1383179E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3345618E-04 -.2614309E-05 0.3607049E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4998522E-05 0.6650197E-05 -.1164872E-04 0.0000000E+00 7 H4SiO4 0.2769324E-02 0.4581450E-08 0.2769320E-02 0.0000000E+00 8 Ca++ 0.5502028E-04 0.5502028E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4314509E-02 0.6437503E-04 0.4250134E-02 0.0000000E+00 10 Fe++ 0.4089065E-03 0.1338953E-07 0.4088931E-03 0.0000000E+00 11 Na+ 0.1615399E-03 0.1615399E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999950E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3790000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.9662E-04 -4.015 0.5636E-02 -2.249 1.337 0.2380E-02 greenalite 0.1563E-06 -6.806 0.5811E-04 -4.236 0.1379E-01 0.1873E-04 lizardite 0.1385E-02 -2.859 0.3837 -0.416 91.05 0.1474 magnetite 0.1321E-03 -3.879 0.3057E-01 -1.515 7.256 0.5880E-02 pyrite 0.1221E-04 -4.913 0.1465E-02 -2.834 0.3477 0.2923E-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 greenalite 0.1129E-03 0.1129E-03 1.0000 -3.947 lizardite 0.9999E+00 0.9999E+00 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 = 0.421391 g Volume = 0.155961 cm3 Porosity: 86.4570% V(tot) - V(min): 0.99564E+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: 0.3790000 g log = -0.4214 Original solution: 999.9993000 g Original solution / Rock added: 2638.52 (Water/Rock Ratio), log = 3.4214 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0332 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9333E+00 0.9990 0.3099E-01 0.3102E-01 CO2,gas 0.3790E-06 1.0004 0.1261E-07 0.1260E-07 CH4,gas 0.6557E-01 1.0007 0.2181E-02 0.2180E-02 H2,gas 0.1161E-02 1.0000 0.3858E-04 0.3858E-04 H2S,gas 0.4160E-06 0.9998 0.1382E-07 0.1383E-07 S2,gas 0.1504E-30 1.0000 0.5000E-32 0.5000E-32 CO,gas 0.4549E-14 1.0000 0.1512E-15 0.1512E-15 SO3,gas 0.6596E-54 1.0000 0.2193E-55 0.2193E-55 O2,gas 0.2942E-06 1.0000 0.9780E-08 0.9780E-08 SO2,gas 0.3549E-29 1.0000 0.1180E-30 0.1180E-30 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 46 greenalite 22.57 22.57 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 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 -15.71 -8.90 -2.966 0.12141E+05 -7.899 3 CH4,gas 3.97 0.31 -3.66 -0.915 0.49950E+04 -2.661 4 H2,gas 9.42 4.00 -5.41 -3.093 0.73857E+04 -4.414 5 H2S,gas -6.90 -15.76 -8.86 -4.430 0.12087E+05 -7.859 6 S2,gas -6.24 -39.54 -33.30 -5.123 0.45432E+05 -32.301 7 CO,gas 5.11 -11.71 -16.82 -5.176 0.22948E+05 -15.820 8 SO3,gas 24.88 -31.78 -56.66 -14.165 0.77299E+05 -55.659 9 O2,gas 66.26 -8.01 -74.27 -49.512 0.10132E+06 -73.268 10 SO2,gas 4.15 -27.78 -31.93 -8.514 0.43559E+05 -30.928 11 HCl,gas 7.30 -14.23 -21.53 -10.766 0.29375E+05 -21.531 19 ankerite -0.28 -4.16 -3.88 -0.647 0.52954E+04 22 aragonite 2.03 0.67 -1.36 -0.452 0.18516E+04 24 calcite 1.87 0.67 -1.20 -0.399 0.16344E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.70 -3.22 -0.921 0.43992E+04 37 dolomite,ordered 3.05 1.40 -1.65 -0.275 0.22524E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.70 -2.72 -0.776 0.37051E+04 49 hematite 18.00 17.76 -0.24 -0.029 0.33065E+03 55 magnesite 2.40 0.72 -1.68 -0.559 0.22862E+04 59 magnesioferrite 36.36 34.20 -2.17 -0.177 0.29558E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.88 -4.89 -1.222 0.66695E+04 70 pyrrhotite -3.74 -4.88 -1.14 -0.379 0.15530E+04 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.248 0.91832E+03 77 siderite -1.76 -4.83 -3.07 -1.024 0.41927E+04 88 troilite-low -4.00 -4.88 -0.88 -0.292 0.11969E+04 94 akaganeite 10.87 8.88 -1.99 -0.431 0.27164E+04 104 artinite 19.66 17.16 -2.50 -0.227 0.34088E+04 105 dolomite,disordered 4.07 1.40 -2.67 -0.445 0.36436E+04 106 ferrous-oxide 13.53 10.88 -2.65 -0.663 0.36190E+04 109 nesquehonite 5.00 0.72 -4.27 -0.712 0.58304E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3790000 g New total amount of reactant added: 0.3890000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.4936E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3890000 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 = .3930158E-03 Osmotic coef. = 0.9860 True ionic strength = .5178386E-03 Chg. balance for total moles = 0.4936E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.46311E-10 -10.3343 0.44341E-10 -10.3532 0.95745E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13832E-03 -3.8591 0.13240E-03 -3.8781 0.95721E+00 -0.0190 4 SO4-- 0.71188E-11 -11.1476 0.63084E-11 -11.2001 0.88616E+00 -0.0525 5 HCO3- 0.42265E-05 -5.3740 0.40458E-05 -5.3930 0.95723E+00 -0.0190 6 HS- 0.41662E-05 -5.3803 0.39879E-05 -5.3993 0.95721E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.55469E-04 -4.2560 0.49145E-04 -4.3085 0.88599E+00 -0.0526 9 Mg++ 0.60725E-04 -4.2166 0.53796E-04 -4.2692 0.88590E+00 -0.0526 10 Fe++ 0.17342E-09 -9.7609 0.15363E-09 -9.8135 0.88592E+00 -0.0526 11 Na+ 0.16156E-03 -3.7917 0.15465E-03 -3.8107 0.95720E+00 -0.0190 12 HSiO3- 0.35267E-08 -8.4526 0.33758E-08 -8.4716 0.95721E+00 -0.0190 13 Ca(HSiO3)+ 0.17697E-11 -11.7521 0.16940E-11 -11.7711 0.95724E+00 -0.0190 14 Mg(HSiO3)+ 0.34449E-11 -11.4628 0.32976E-11 -11.4818 0.95724E+00 -0.0190 15 NaHSiO3,aq 0.35284E-10 -10.4524 0.35284E-10 -10.4524 0.10000E+01 0.0000 16 CH4,aq 0.32886E-05 -5.4830 0.32883E-05 -5.4830 0.99991E+00 0.0000 17 C2H6,aq 0.21511E-15 -15.6673 0.21509E-15 -15.6674 0.99991E+00 0.0000 21 CO,aq 0.14683E-18 -18.8332 0.14683E-18 -18.8332 0.10000E+01 0.0000 22 CO2,aq 0.39298E-09 -9.4056 0.39294E-09 -9.4057 0.99991E+00 0.0000 23 CO3-2 0.48797E-05 -5.3116 0.43240E-05 -5.3641 0.88612E+00 -0.0525 24 CaCO3,aq 0.44997E-06 -6.3468 0.44997E-06 -6.3468 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.23082E-08 -8.6367 0.22095E-08 -8.6557 0.95724E+00 -0.0190 26 CaCl+ 0.34608E-08 -8.4608 0.33128E-08 -8.4798 0.95724E+00 -0.0190 27 CaCl2,aq 0.19452E-12 -12.7110 0.19452E-12 -12.7110 0.10000E+01 0.0000 28 CaOH+ 0.16962E-06 -6.7705 0.16236E-06 -6.7895 0.95724E+00 -0.0190 29 CaSO4,aq 0.39902E-13 -13.3990 0.39902E-13 -13.3990 0.10000E+01 0.0000 30 HCl,aq 0.11515E-14 -14.9387 0.11515E-14 -14.9387 0.10000E+01 0.0000 35 FeCl+ 0.14662E-13 -13.8338 0.14035E-13 -13.8528 0.95724E+00 -0.0190 38 FeO,aq 0.30849E-09 -9.5108 0.30849E-09 -9.5108 0.10000E+01 0.0000 39 FeOH+ 0.17612E-08 -8.7542 0.16859E-08 -8.7732 0.95724E+00 -0.0190 40 HFeO2- 0.11549E-07 -7.9375 0.11055E-07 -7.9565 0.95721E+00 -0.0190 41 FeO+ 0.12420E-15 -15.9059 0.11889E-15 -15.9248 0.95724E+00 -0.0190 43 FeO2- 0.66993E-11 -11.1740 0.64127E-11 -11.1930 0.95721E+00 -0.0190 44 HFeO2,aq 0.11361E-11 -11.9446 0.11361E-11 -11.9446 0.10000E+01 0.0000 45 H2,aq 0.32386E-07 -7.4896 0.32383E-07 -7.4897 0.99991E+00 0.0000 46 MgCO3,aq 0.22092E-06 -6.6558 0.22092E-06 -6.6558 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.24635E-08 -8.6085 0.23581E-08 -8.6274 0.95724E+00 -0.0190 48 MgCl+ 0.54409E-08 -8.2643 0.52083E-08 -8.2833 0.95724E+00 -0.0190 49 MgOH+ 0.26287E-05 -5.5803 0.25163E-05 -5.5992 0.95724E+00 -0.0190 50 NaCl,aq 0.34125E-08 -8.4669 0.34125E-08 -8.4669 0.10000E+01 0.0000 51 NaOH,aq 0.21873E-07 -7.6601 0.21873E-07 -7.6601 0.10000E+01 0.0000 53 OH- 0.24027E-03 -3.6193 0.22999E-03 -3.6383 0.95719E+00 -0.0190 56 H2S,aq 0.17111E-08 -8.7667 0.17109E-08 -8.7668 0.99991E+00 0.0000 57 S2-2 0.80075E-16 -16.0965 0.70956E-16 -16.1490 0.88612E+00 -0.0525 63 SO3-2 0.70521E-19 -19.1517 0.62513E-19 -19.2040 0.88645E+00 -0.0523 65 HSO4- 0.27631E-19 -19.5586 0.26451E-19 -19.5776 0.95726E+00 -0.0190 Charge balance for all species = 0.5075E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4631128E-10 -.2486914E-03 -.2506623E+00 0.0000 2 H2O 0.1000000E+01 0.5550850E+02 0.9999871E+06 0.0000 3 Cl- 0.1383239E-03 0.1383362E-03 0.4904360E+01 6.4751 4 SO4-- 0.7118831E-11 -.3296678E-05 -.3166794E+00 9.5063 5 HCO3- 0.4226505E-05 0.1307088E-04 0.7975362E+00 4.9602 6 HS- 0.4166190E-05 0.7464586E-05 0.2468651E+00 4.9539 7 H4SiO4 0.1036906E-08 0.4604078E-08 0.4425161E-03 -8.9843 8 Ca++ 0.5546858E-04 0.5609393E-04 0.2248099E+01 16.3979 9 Mg++ 0.6072488E-04 0.6358244E-04 0.1545793E+01 16.4371 10 Fe++ 0.1734157E-09 0.1379980E-07 0.7706657E-03 10.8929 11 Na+ 0.1615641E-03 0.1615894E-03 0.3714853E+01 6.5425 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9756248E-02 -.2486748E-03 -.9507573E-02 0.0000000E+00 2 H2O 0.5550680E+02 0.5550478E+02 0.2019382E-02 0.0000000E+00 3 Cl- 0.1383270E-03 0.1383270E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3366599E-04 -.3296457E-05 0.3696245E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5130409E-05 0.7464086E-05 -.1259450E-04 0.0000000E+00 7 H4SiO4 0.2842393E-02 0.4603770E-08 0.2842389E-02 0.0000000E+00 8 Ca++ 0.5609018E-04 0.5609018E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4428348E-02 0.6357818E-04 0.4364770E-02 0.0000000E+00 10 Fe++ 0.4196956E-03 0.1379887E-07 0.4196818E-03 0.0000000E+00 11 Na+ 0.1615786E-03 0.1615786E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2168E-18 Mass of aqueous solution: 0.999948E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3890000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1017E-03 -3.993 0.5931E-02 -2.227 1.371 0.2505E-02 greenalite 0.1668E-06 -6.778 0.6200E-04 -4.208 0.1433E-01 0.1998E-04 lizardite 0.1421E-02 -2.847 0.3938 -0.405 91.02 0.1513 magnetite 0.1357E-03 -3.868 0.3141E-01 -1.503 7.259 0.6040E-02 pyrite 0.1218E-04 -4.914 0.1462E-02 -2.835 0.3379 0.2917E-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 greenalite 0.1174E-03 0.1174E-03 1.0000 -3.930 lizardite 0.9999E+00 0.9999E+00 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 = 0.432640 g Volume = 0.160135 cm3 Porosity: 86.1427% V(tot) - V(min): 0.99547E+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: 0.3890000 g log = -0.4101 Original solution: 999.9993000 g Original solution / Rock added: 2570.69 (Water/Rock Ratio), log = 3.4101 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0338 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9175E+00 0.9990 0.3099E-01 0.3103E-01 CO2,gas 0.3447E-06 1.0004 0.1166E-07 0.1166E-07 CH4,gas 0.8131E-01 1.0007 0.2752E-02 0.2750E-02 H2,gas 0.1233E-02 1.0000 0.4169E-04 0.4169E-04 H2S,gas 0.4196E-06 0.9998 0.1419E-07 0.1419E-07 S2,gas 0.1333E-30 1.0000 0.4509E-32 0.4509E-32 CO,gas 0.4470E-14 1.0000 0.1512E-15 0.1512E-15 SO3,gas 0.4880E-54 1.0000 0.1650E-55 0.1650E-55 O2,gas 0.2477E-06 1.0000 0.8375E-08 0.8375E-08 SO2,gas 0.2838E-29 1.0000 0.9596E-31 0.9596E-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 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 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 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.75 -8.93 -2.978 0.12187E+05 -7.933 3 CH4,gas 3.97 0.41 -3.56 -0.890 0.48574E+04 -2.560 4 H2,gas 9.42 4.04 -5.38 -3.074 0.73398E+04 -4.380 5 H2S,gas -6.90 -15.75 -8.85 -4.424 0.12071E+05 -7.848 6 S2,gas -6.24 -39.58 -33.35 -5.130 0.45493E+05 -32.346 7 CO,gas 5.11 -11.71 -16.82 -5.176 0.22948E+05 -15.821 8 SO3,gas 24.88 -31.91 -56.78 -14.196 0.77467E+05 -55.782 9 O2,gas 66.26 -8.08 -74.33 -49.557 0.10141E+06 -73.335 10 SO2,gas 4.15 -27.87 -32.02 -8.538 0.43682E+05 -31.018 11 HCl,gas 7.30 -14.23 -21.53 -10.767 0.29378E+05 -21.534 19 ankerite -0.28 -4.20 -3.92 -0.654 0.53532E+04 22 aragonite 2.03 0.65 -1.38 -0.459 0.18786E+04 24 calcite 1.87 0.65 -1.22 -0.406 0.16614E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.67 -3.19 -0.912 0.43534E+04 37 dolomite,ordered 3.05 1.34 -1.70 -0.284 0.23255E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.67 -2.68 -0.766 0.36593E+04 49 hematite 18.00 17.75 -0.25 -0.031 0.34596E+03 55 magnesite 2.40 0.69 -1.71 -0.570 0.23323E+04 59 magnesioferrite 36.36 34.18 -2.18 -0.178 0.29711E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.89 -4.88 -1.219 0.66542E+04 70 pyrrhotite -3.74 -4.86 -1.12 -0.372 0.15224E+04 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.241 0.89531E+03 77 siderite -1.76 -4.85 -3.10 -1.032 0.42235E+04 88 troilite-low -4.00 -4.86 -0.85 -0.285 0.11663E+04 94 akaganeite 10.87 8.87 -2.00 -0.432 0.27241E+04 104 artinite 19.66 17.13 -2.53 -0.230 0.34549E+04 105 dolomite,disordered 4.07 1.34 -2.72 -0.454 0.37168E+04 106 ferrous-oxide 13.53 10.89 -2.64 -0.660 0.36037E+04 109 nesquehonite 5.00 0.69 -4.31 -0.718 0.58765E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3890000 g New total amount of reactant added: 0.3990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5017E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.3990000 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 = .3926319E-03 Osmotic coef. = 0.9862 True ionic strength = .5185232E-03 Chg. balance for total moles = 0.5017E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.46020E-10 -10.3370 0.44062E-10 -10.3559 0.95744E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13833E-03 -3.8591 0.13241E-03 -3.8781 0.95719E+00 -0.0190 4 SO4-- 0.56215E-11 -11.2501 0.49813E-11 -11.3027 0.88610E+00 -0.0525 5 HCO3- 0.39150E-05 -5.4073 0.37476E-05 -5.4263 0.95722E+00 -0.0190 6 HS- 0.42886E-05 -5.3677 0.41050E-05 -5.3867 0.95720E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.56557E-04 -4.2475 0.50105E-04 -4.3001 0.88593E+00 -0.0526 9 Mg++ 0.59966E-04 -4.2221 0.53121E-04 -4.2747 0.88584E+00 -0.0526 10 Fe++ 0.17517E-09 -9.7565 0.15517E-09 -9.8092 0.88586E+00 -0.0526 11 Na+ 0.16160E-03 -3.7916 0.15468E-03 -3.8106 0.95718E+00 -0.0190 12 HSiO3- 0.35491E-08 -8.4499 0.33971E-08 -8.4689 0.95719E+00 -0.0190 13 Ca(HSiO3)+ 0.18158E-11 -11.7409 0.17381E-11 -11.7599 0.95722E+00 -0.0190 14 Mg(HSiO3)+ 0.34232E-11 -11.4656 0.32768E-11 -11.4845 0.95722E+00 -0.0190 15 NaHSiO3,aq 0.35515E-10 -10.4496 0.35515E-10 -10.4496 0.10000E+01 0.0000 16 CH4,aq 0.39711E-05 -5.4011 0.39707E-05 -5.4011 0.99991E+00 0.0000 17 C2H6,aq 0.29307E-15 -15.5330 0.29305E-15 -15.5331 0.99991E+00 0.0000 21 CO,aq 0.14464E-18 -18.8397 0.14464E-18 -18.8397 0.10000E+01 0.0000 22 CO2,aq 0.36172E-09 -9.4416 0.36169E-09 -9.4417 0.99991E+00 0.0000 23 CO3-2 0.45490E-05 -5.3421 0.40307E-05 -5.3946 0.88606E+00 -0.0525 24 CaCO3,aq 0.42764E-06 -6.3689 0.42764E-06 -6.3689 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.21799E-08 -8.6616 0.20867E-08 -8.6806 0.95722E+00 -0.0190 26 CaCl+ 0.35287E-08 -8.4524 0.33778E-08 -8.4714 0.95722E+00 -0.0190 27 CaCl2,aq 0.19834E-12 -12.7026 0.19834E-12 -12.7026 0.10000E+01 0.0000 28 CaOH+ 0.17403E-06 -6.7594 0.16659E-06 -6.7784 0.95722E+00 -0.0190 29 CaSO4,aq 0.32124E-13 -13.4932 0.32124E-13 -13.4932 0.10000E+01 0.0000 30 HCl,aq 0.11443E-14 -14.9415 0.11443E-14 -14.9415 0.10000E+01 0.0000 35 FeCl+ 0.14810E-13 -13.8294 0.14176E-13 -13.8484 0.95722E+00 -0.0190 38 FeO,aq 0.31555E-09 -9.5009 0.31555E-09 -9.5009 0.10000E+01 0.0000 39 FeOH+ 0.17902E-08 -8.7471 0.17136E-08 -8.7661 0.95722E+00 -0.0190 40 HFeO2- 0.11888E-07 -7.9249 0.11379E-07 -7.9439 0.95719E+00 -0.0190 41 FeO+ 0.12204E-15 -15.9135 0.11682E-15 -15.9325 0.95722E+00 -0.0190 43 FeO2- 0.66661E-11 -11.1761 0.63807E-11 -11.1951 0.95719E+00 -0.0190 44 HFeO2,aq 0.11233E-11 -11.9495 0.11233E-11 -11.9495 0.10000E+01 0.0000 45 H2,aq 0.34661E-07 -7.4602 0.34657E-07 -7.4602 0.99991E+00 0.0000 46 MgCO3,aq 0.20335E-06 -6.6918 0.20335E-06 -6.6918 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22533E-08 -8.6472 0.21569E-08 -8.6662 0.95722E+00 -0.0190 48 MgCl+ 0.53730E-08 -8.2698 0.51431E-08 -8.2888 0.95722E+00 -0.0190 49 MgOH+ 0.26122E-05 -5.5830 0.25005E-05 -5.6020 0.95722E+00 -0.0190 50 NaCl,aq 0.34134E-08 -8.4668 0.34134E-08 -8.4668 0.10000E+01 0.0000 51 NaOH,aq 0.22016E-07 -7.6573 0.22016E-07 -7.6573 0.10000E+01 0.0000 53 OH- 0.24180E-03 -3.6165 0.23145E-03 -3.6356 0.95717E+00 -0.0190 56 H2S,aq 0.17502E-08 -8.7569 0.17500E-08 -8.7570 0.99991E+00 0.0000 57 S2-2 0.79284E-16 -16.1008 0.70251E-16 -16.1533 0.88606E+00 -0.0525 63 SO3-2 0.59599E-19 -19.2248 0.52828E-19 -19.2771 0.88639E+00 -0.0524 65 HSO4- 0.21681E-19 -19.6639 0.20754E-19 -19.6829 0.95725E+00 -0.0190 Charge balance for all species = 0.5358E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4602041E-10 -.2498371E-03 -.2518170E+00 0.0000 2 H2O 0.1000000E+01 0.5550850E+02 0.9999871E+06 0.0000 3 Cl- 0.1383332E-03 0.1383455E-03 0.4904689E+01 6.4779 4 SO4-- 0.5621544E-11 -.3979725E-05 -.3822930E+00 9.4092 5 HCO3- 0.3915045E-05 0.1307089E-04 0.7975373E+00 4.9297 6 HS- 0.4288585E-05 0.8270066E-05 0.2735035E+00 4.9693 7 H4SiO4 0.1036902E-08 0.4626722E-08 0.4446925E-03 -8.9843 8 Ca++ 0.5655660E-04 0.5716399E-04 0.2290984E+01 16.4118 9 Mg++ 0.5996649E-04 0.6278969E-04 0.1526520E+01 16.4371 10 Fe++ 0.1751680E-09 0.1417683E-07 0.7917214E-03 10.9027 11 Na+ 0.1616030E-03 0.1616284E-03 0.3715749E+01 6.5454 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1000739E-01 -.2498200E-03 -.9757566E-02 0.0000000E+00 2 H2O 0.5550678E+02 0.5550470E+02 0.2076837E-02 0.0000000E+00 3 Cl- 0.1383360E-03 0.1383360E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3387580E-04 -.3979453E-05 0.3785525E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5262296E-05 0.8269500E-05 -.1353180E-04 0.0000000E+00 7 H4SiO4 0.2915463E-02 0.4626406E-08 0.2915458E-02 0.0000000E+00 8 Ca++ 0.5716008E-04 0.5716008E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4542187E-02 0.6278539E-04 0.4479402E-02 0.0000000E+00 10 Fe++ 0.4304847E-03 0.1417586E-07 0.4304705E-03 0.0000000E+00 11 Na+ 0.1616174E-03 0.1616174E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2060E-17 Mass of aqueous solution: 0.999947E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.3990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1067E-03 -3.972 0.6226E-02 -2.206 1.403 0.2629E-02 greenalite 0.1770E-06 -6.752 0.6579E-04 -4.182 0.1482E-01 0.2120E-04 lizardite 0.1458E-02 -2.836 0.4039 -0.394 90.99 0.1552 magnetite 0.1393E-03 -3.856 0.3224E-01 -1.492 7.263 0.6200E-02 pyrite 0.1216E-04 -4.915 0.1459E-02 -2.836 0.3287 0.2911E-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 greenalite 0.1214E-03 0.1214E-03 1.0000 -3.916 lizardite 0.9999E+00 0.9999E+00 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 = 0.443889 g Volume = 0.164308 cm3 Porosity: 85.8306% V(tot) - V(min): 0.99529E+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: 0.3990000 g log = -0.3990 Original solution: 999.9993000 g Original solution / Rock added: 2506.26 (Water/Rock Ratio), log = 3.3990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0344 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9022E+00 0.9990 0.3099E-01 0.3103E-01 CO2,gas 0.3120E-06 1.0004 0.1073E-07 0.1073E-07 CH4,gas 0.9655E-01 1.0007 0.3323E-02 0.3320E-02 H2,gas 0.1297E-02 1.0000 0.4462E-04 0.4462E-04 H2S,gas 0.4221E-06 0.9998 0.1451E-07 0.1451E-07 S2,gas 0.1198E-30 1.0000 0.4119E-32 0.4119E-32 CO,gas 0.4330E-14 1.0000 0.1489E-15 0.1489E-15 SO3,gas 0.3742E-54 1.0000 0.1287E-55 0.1287E-55 O2,gas 0.2126E-06 1.0000 0.7312E-08 0.7312E-08 SO2,gas 0.2328E-29 1.0000 0.8007E-31 0.8007E-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 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.78 -8.97 -2.990 0.12237E+05 -7.969 3 CH4,gas 3.97 0.49 -3.48 -0.870 0.47457E+04 -2.479 4 H2,gas 9.42 4.07 -5.35 -3.057 0.72996E+04 -4.350 5 H2S,gas -6.90 -15.74 -8.84 -4.419 0.12058E+05 -7.838 6 S2,gas -6.24 -39.62 -33.39 -5.136 0.45547E+05 -32.385 7 CO,gas 5.11 -11.71 -16.83 -5.178 0.22957E+05 -15.827 8 SO3,gas 24.88 -32.01 -56.89 -14.223 0.77615E+05 -55.891 9 O2,gas 66.26 -8.14 -74.39 -49.596 0.10149E+06 -73.394 10 SO2,gas 4.15 -27.95 -32.10 -8.559 0.43789E+05 -31.097 11 HCl,gas 7.30 -14.23 -21.54 -10.768 0.29382E+05 -21.537 19 ankerite -0.28 -4.25 -3.97 -0.662 0.54191E+04 22 aragonite 2.03 0.63 -1.40 -0.466 0.19088E+04 24 calcite 1.87 0.63 -1.24 -0.413 0.16915E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.65 -3.17 -0.905 0.43221E+04 37 dolomite,ordered 3.05 1.28 -1.76 -0.294 0.24047E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.65 -2.66 -0.760 0.36280E+04 49 hematite 18.00 17.74 -0.26 -0.032 0.35937E+03 55 magnesite 2.40 0.65 -1.75 -0.582 0.23814E+04 59 magnesioferrite 36.36 34.17 -2.19 -0.179 0.29845E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.90 -4.87 -1.217 0.66408E+04 70 pyrrhotite -3.74 -4.84 -1.10 -0.365 0.14955E+04 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.64 -0.236 0.87516E+03 77 siderite -1.76 -4.88 -3.12 -1.041 0.42592E+04 88 troilite-low -4.00 -4.84 -0.84 -0.278 0.11395E+04 94 akaganeite 10.87 8.87 -2.00 -0.433 0.27308E+04 104 artinite 19.66 17.09 -2.57 -0.233 0.35040E+04 105 dolomite,disordered 4.07 1.28 -2.78 -0.464 0.37960E+04 106 ferrous-oxide 13.53 10.90 -2.63 -0.658 0.35903E+04 109 nesquehonite 5.00 0.65 -4.34 -0.724 0.59256E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.3990000 g New total amount of reactant added: 0.4090000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5098E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4090000 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 = .3922557E-03 Osmotic coef. = 0.9863 True ionic strength = .5192253E-03 Chg. balance for total moles = 0.5098E-16 Max. difference allowed = 0.1383E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.45730E-10 -10.3398 0.43782E-10 -10.3587 0.95742E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13834E-03 -3.8590 0.13242E-03 -3.8781 0.95718E+00 -0.0190 4 SO4-- 0.45387E-11 -11.3431 0.40215E-11 -11.3956 0.88604E+00 -0.0525 5 HCO3- 0.36058E-05 -5.4430 0.34515E-05 -5.4620 0.95720E+00 -0.0190 6 HS- 0.44059E-05 -5.3560 0.42172E-05 -5.3750 0.95718E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.57646E-04 -4.2392 0.51067E-04 -4.2919 0.88587E+00 -0.0526 9 Mg++ 0.59213E-04 -4.2276 0.52450E-04 -4.2803 0.88578E+00 -0.0527 10 Fe++ 0.17657E-09 -9.7531 0.15641E-09 -9.8057 0.88580E+00 -0.0527 11 Na+ 0.16164E-03 -3.7914 0.15472E-03 -3.8105 0.95717E+00 -0.0190 12 HSiO3- 0.35717E-08 -8.4471 0.34188E-08 -8.4661 0.95718E+00 -0.0190 13 Ca(HSiO3)+ 0.18624E-11 -11.7299 0.17827E-11 -11.7489 0.95721E+00 -0.0190 14 Mg(HSiO3)+ 0.34016E-11 -11.4683 0.32560E-11 -11.4873 0.95721E+00 -0.0190 15 NaHSiO3,aq 0.35749E-10 -10.4467 0.35749E-10 -10.4467 0.10000E+01 0.0000 16 CH4,aq 0.46540E-05 -5.3322 0.46536E-05 -5.3322 0.99991E+00 0.0000 17 C2H6,aq 0.37841E-15 -15.4220 0.37837E-15 -15.4221 0.99991E+00 0.0000 21 CO,aq 0.14081E-18 -18.8514 0.14081E-18 -18.8514 0.10000E+01 0.0000 22 CO2,aq 0.33104E-09 -9.4801 0.33100E-09 -9.4802 0.99991E+00 0.0000 23 CO3-2 0.42166E-05 -5.3750 0.37359E-05 -5.4276 0.88600E+00 -0.0526 24 CaCO3,aq 0.40397E-06 -6.3936 0.40397E-06 -6.3936 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20462E-08 -8.6890 0.19587E-08 -8.7080 0.95721E+00 -0.0190 26 CaCl+ 0.35967E-08 -8.4441 0.34427E-08 -8.4631 0.95721E+00 -0.0190 27 CaCl2,aq 0.20217E-12 -12.6943 0.20217E-12 -12.6943 0.10000E+01 0.0000 28 CaOH+ 0.17851E-06 -6.7483 0.17087E-06 -6.7673 0.95721E+00 -0.0190 29 CaSO4,aq 0.26432E-13 -13.5779 0.26432E-13 -13.5779 0.10000E+01 0.0000 30 HCl,aq 0.11371E-14 -14.9442 0.11371E-14 -14.9442 0.10000E+01 0.0000 35 FeCl+ 0.14928E-13 -13.8260 0.14290E-13 -13.8450 0.95721E+00 -0.0190 38 FeO,aq 0.32212E-09 -9.4920 0.32212E-09 -9.4920 0.10000E+01 0.0000 39 FeOH+ 0.18159E-08 -8.7409 0.17382E-08 -8.7599 0.95721E+00 -0.0190 40 HFeO2- 0.12213E-07 -7.9132 0.11690E-07 -7.9322 0.95718E+00 -0.0190 41 FeO+ 0.12002E-15 -15.9207 0.11488E-15 -15.9397 0.95721E+00 -0.0190 43 FeO2- 0.66399E-11 -11.1778 0.63556E-11 -11.1968 0.95718E+00 -0.0190 44 HFeO2,aq 0.11118E-11 -11.9540 0.11118E-11 -11.9540 0.10000E+01 0.0000 45 H2,aq 0.36872E-07 -7.4333 0.36868E-07 -7.4333 0.99991E+00 0.0000 46 MgCO3,aq 0.18610E-06 -6.7303 0.18610E-06 -6.7303 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20491E-08 -8.6884 0.19614E-08 -8.7074 0.95721E+00 -0.0190 48 MgCl+ 0.53055E-08 -8.2753 0.50784E-08 -8.2943 0.95721E+00 -0.0190 49 MgOH+ 0.25957E-05 -5.5857 0.24846E-05 -5.6047 0.95721E+00 -0.0190 50 NaCl,aq 0.34143E-08 -8.4667 0.34143E-08 -8.4667 0.10000E+01 0.0000 51 NaOH,aq 0.22162E-07 -7.6544 0.22162E-07 -7.6544 0.10000E+01 0.0000 53 OH- 0.24335E-03 -3.6138 0.23292E-03 -3.6328 0.95716E+00 -0.0190 56 H2S,aq 0.17866E-08 -8.7480 0.17865E-08 -8.7480 0.99991E+00 0.0000 57 S2-2 0.78666E-16 -16.1042 0.69698E-16 -16.1568 0.88600E+00 -0.0526 63 SO3-2 0.51189E-19 -19.2908 0.45370E-19 -19.3432 0.88633E+00 -0.0524 65 HSO4- 0.17393E-19 -19.7596 0.16649E-19 -19.7786 0.95723E+00 -0.0190 Charge balance for all species = 0.5359E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4572965E-10 -.2509991E-03 -.2529882E+00 0.0000 2 H2O 0.1000000E+01 0.5550850E+02 0.9999871E+06 0.0000 3 Cl- 0.1383425E-03 0.1383548E-03 0.4905017E+01 6.4806 4 SO4-- 0.4538738E-11 -.4663215E-05 -.4479491E+00 9.3218 5 HCO3- 0.3605806E-05 0.1307091E-04 0.7975384E+00 4.8967 6 HS- 0.4405884E-05 0.9070891E-05 0.2999879E+00 4.9837 7 H4SiO4 0.1036898E-08 0.4649650E-08 0.4468962E-03 -8.9843 8 Ca++ 0.5764592E-04 0.5823404E-04 0.2333869E+01 16.4255 9 Mg++ 0.5921317E-04 0.6200235E-04 0.1507378E+01 16.4371 10 Fe++ 0.1765698E-09 0.1453566E-07 0.8117606E-03 10.9117 11 Na+ 0.1616418E-03 0.1616674E-03 0.3716645E+01 6.5482 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1025853E-01 -.2509816E-03 -.1000754E-01 0.0000000E+00 2 H2O 0.5550676E+02 0.5550462E+02 0.2134276E-02 0.0000000E+00 3 Cl- 0.1383451E-03 0.1383451E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3408561E-04 -.4662890E-05 0.3874850E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5394184E-05 0.9070257E-05 -.1446444E-04 0.0000000E+00 7 H4SiO4 0.2988532E-02 0.4649325E-08 0.2988527E-02 0.0000000E+00 8 Ca++ 0.5822998E-04 0.5822998E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4656027E-02 0.6199802E-04 0.4594029E-02 0.0000000E+00 10 Fe++ 0.4412738E-03 0.1453464E-07 0.4412592E-03 0.0000000E+00 11 Na+ 0.1616561E-03 0.1616561E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2168E-18 Mass of aqueous solution: 0.999945E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4090000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1118E-03 -3.952 0.6521E-02 -2.186 1.433 0.2754E-02 greenalite 0.1871E-06 -6.728 0.6955E-04 -4.158 0.1528E-01 0.2242E-04 lizardite 0.1494E-02 -2.826 0.4140 -0.383 90.97 0.1591 magnetite 0.1429E-03 -3.845 0.3307E-01 -1.481 7.266 0.6360E-02 pyrite 0.1214E-04 -4.916 0.1457E-02 -2.837 0.3201 0.2907E-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 greenalite 0.1252E-03 0.1252E-03 1.0000 -3.902 lizardite 0.9999E+00 0.9999E+00 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 = 0.455138 g Volume = 0.168482 cm3 Porosity: 85.5206% V(tot) - V(min): 0.99512E+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: 0.4090000 g log = -0.3883 Original solution: 999.9993000 g Original solution / Rock added: 2444.99 (Water/Rock Ratio), log = 3.3883 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0350 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8873E+00 0.9990 0.3099E-01 0.3103E-01 CO2,gas 0.2808E-06 1.0004 0.9824E-08 0.9820E-08 CH4,gas 0.1113E+00 1.0007 0.3894E-02 0.3892E-02 H2,gas 0.1357E-02 1.0000 0.4747E-04 0.4746E-04 H2S,gas 0.4238E-06 0.9998 0.1481E-07 0.1482E-07 S2,gas 0.1085E-30 1.0000 0.3793E-32 0.3793E-32 CO,gas 0.4146E-14 1.0000 0.1450E-15 0.1450E-15 SO3,gas 0.2934E-54 1.0000 0.1026E-55 0.1026E-55 O2,gas 0.1848E-06 1.0000 0.6461E-08 0.6461E-08 SO2,gas 0.1942E-29 1.0000 0.6790E-31 0.6790E-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 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 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 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.82 -9.01 -3.003 0.12289E+05 -8.008 3 CH4,gas 3.97 0.56 -3.41 -0.852 0.46517E+04 -2.410 4 H2,gas 9.42 4.09 -5.32 -3.042 0.72629E+04 -4.324 5 H2S,gas -6.90 -15.73 -8.83 -4.415 0.12046E+05 -7.829 6 S2,gas -6.24 -39.66 -33.42 -5.142 0.45596E+05 -32.421 7 CO,gas 5.11 -11.73 -16.84 -5.181 0.22973E+05 -15.839 8 SO3,gas 24.88 -32.11 -56.99 -14.247 0.77749E+05 -55.989 9 O2,gas 66.26 -8.19 -74.45 -49.632 0.10157E+06 -73.448 10 SO2,gas 4.15 -28.02 -32.17 -8.578 0.43887E+05 -31.168 11 HCl,gas 7.30 -14.24 -21.54 -10.770 0.29386E+05 -21.539 19 ankerite -0.28 -4.30 -4.03 -0.671 0.54931E+04 22 aragonite 2.03 0.60 -1.42 -0.475 0.19425E+04 24 calcite 1.87 0.60 -1.26 -0.422 0.17253E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14460E+04 34 diamond -4.48 -7.63 -3.15 -0.901 0.43014E+04 37 dolomite,ordered 3.05 1.22 -1.83 -0.304 0.24910E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.63 -2.64 -0.755 0.36073E+04 49 hematite 18.00 17.73 -0.27 -0.033 0.37158E+03 55 magnesite 2.40 0.62 -1.78 -0.595 0.24340E+04 59 magnesioferrite 36.36 34.17 -2.20 -0.179 0.29967E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.91 -4.86 -1.215 0.66286E+04 70 pyrrhotite -3.74 -4.82 -1.08 -0.359 0.14711E+04 71 pyrrhotiteFe0.875 -6.07 -6.69 -0.63 -0.231 0.85681E+03 77 siderite -1.76 -4.91 -3.15 -1.051 0.42996E+04 88 troilite-low -4.00 -4.82 -0.82 -0.272 0.11150E+04 94 akaganeite 10.87 8.86 -2.01 -0.434 0.27369E+04 104 artinite 19.66 17.05 -2.61 -0.237 0.35566E+04 105 dolomite,disordered 4.07 1.22 -2.85 -0.474 0.38823E+04 106 ferrous-oxide 13.53 10.91 -2.62 -0.656 0.35781E+04 109 nesquehonite 5.00 0.62 -4.38 -0.730 0.59781E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4090000 g New total amount of reactant added: 0.4190000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5006E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4190000 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 = .3918906E-03 Osmotic coef. = 0.9864 True ionic strength = .5199477E-03 Chg. balance for total moles = 0.5006E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.45439E-10 -10.3426 0.43504E-10 -10.3615 0.95740E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13835E-03 -3.8590 0.13242E-03 -3.8780 0.95716E+00 -0.0190 4 SO4-- 0.37156E-11 -11.4300 0.32920E-11 -11.4825 0.88598E+00 -0.0526 5 HCO3- 0.32989E-05 -5.4816 0.31577E-05 -5.5006 0.95719E+00 -0.0190 6 HS- 0.45209E-05 -5.3448 0.43272E-05 -5.3638 0.95716E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.58737E-04 -4.2311 0.52029E-04 -4.2838 0.88581E+00 -0.0527 9 Mg++ 0.58466E-04 -4.2331 0.51784E-04 -4.2858 0.88572E+00 -0.0527 10 Fe++ 0.17775E-09 -9.7502 0.15744E-09 -9.8029 0.88574E+00 -0.0527 11 Na+ 0.16168E-03 -3.7913 0.15475E-03 -3.8104 0.95715E+00 -0.0190 12 HSiO3- 0.35947E-08 -8.4443 0.34407E-08 -8.4634 0.95716E+00 -0.0190 13 Ca(HSiO3)+ 0.19097E-11 -11.7190 0.18280E-11 -11.7380 0.95719E+00 -0.0190 14 Mg(HSiO3)+ 0.33800E-11 -11.4711 0.32353E-11 -11.4901 0.95719E+00 -0.0190 15 NaHSiO3,aq 0.35986E-10 -10.4439 0.35986E-10 -10.4439 0.10000E+01 0.0000 16 CH4,aq 0.53371E-05 -5.2727 0.53366E-05 -5.2727 0.99991E+00 0.0000 17 C2H6,aq 0.46957E-15 -15.3283 0.46953E-15 -15.3283 0.99991E+00 0.0000 21 CO,aq 0.13566E-18 -18.8676 0.13566E-18 -18.8676 0.10000E+01 0.0000 22 CO2,aq 0.30093E-09 -9.5215 0.30090E-09 -9.5216 0.99991E+00 0.0000 23 CO3-2 0.38827E-05 -5.4109 0.34398E-05 -5.4635 0.88594E+00 -0.0526 24 CaCO3,aq 0.37897E-06 -6.4214 0.37897E-06 -6.4214 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19074E-08 -8.7196 0.18257E-08 -8.7386 0.95719E+00 -0.0190 26 CaCl+ 0.36647E-08 -8.4360 0.35078E-08 -8.4550 0.95719E+00 -0.0190 27 CaCl2,aq 0.20600E-12 -12.6861 0.20600E-12 -12.6861 0.10000E+01 0.0000 28 CaOH+ 0.18304E-06 -6.7375 0.17520E-06 -6.7565 0.95719E+00 -0.0190 29 CaSO4,aq 0.22045E-13 -13.6567 0.22045E-13 -13.6567 0.10000E+01 0.0000 30 HCl,aq 0.11299E-14 -14.9470 0.11299E-14 -14.9470 0.10000E+01 0.0000 35 FeCl+ 0.15028E-13 -13.8231 0.14385E-13 -13.8421 0.95719E+00 -0.0190 38 FeO,aq 0.32842E-09 -9.4836 0.32842E-09 -9.4836 0.10000E+01 0.0000 39 FeOH+ 0.18396E-08 -8.7353 0.17609E-08 -8.7543 0.95719E+00 -0.0190 40 HFeO2- 0.12532E-07 -7.9020 0.11995E-07 -7.9210 0.95716E+00 -0.0190 41 FeO+ 0.11811E-15 -15.9277 0.11305E-15 -15.9467 0.95719E+00 -0.0190 43 FeO2- 0.66182E-11 -11.1793 0.63347E-11 -11.1983 0.95716E+00 -0.0190 44 HFeO2,aq 0.11011E-11 -11.9582 0.11011E-11 -11.9582 0.10000E+01 0.0000 45 H2,aq 0.39076E-07 -7.4081 0.39073E-07 -7.4081 0.99991E+00 0.0000 46 MgCO3,aq 0.16917E-06 -6.7717 0.16917E-06 -6.7717 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.18509E-08 -8.7326 0.17717E-08 -8.7516 0.95719E+00 -0.0190 48 MgCl+ 0.52385E-08 -8.2808 0.50142E-08 -8.2998 0.95719E+00 -0.0190 49 MgOH+ 0.25792E-05 -5.5885 0.24688E-05 -5.6075 0.95719E+00 -0.0190 50 NaCl,aq 0.34153E-08 -8.4666 0.34153E-08 -8.4666 0.10000E+01 0.0000 51 NaOH,aq 0.22309E-07 -7.6515 0.22309E-07 -7.6515 0.10000E+01 0.0000 53 OH- 0.24491E-03 -3.6110 0.23441E-03 -3.6300 0.95714E+00 -0.0190 56 H2S,aq 0.18216E-08 -8.7396 0.18214E-08 -8.7396 0.99991E+00 0.0000 57 S2-2 0.78155E-16 -16.1070 0.69240E-16 -16.1596 0.88594E+00 -0.0526 63 SO3-2 0.44411E-19 -19.3525 0.39360E-19 -19.4049 0.88627E+00 -0.0524 65 HSO4- 0.14148E-19 -19.8493 0.13542E-19 -19.8683 0.95722E+00 -0.0190 Charge balance for all species = 0.5343E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4543934E-10 -.2521763E-03 -.2541747E+00 0.0000 2 H2O 0.1000000E+01 0.5550850E+02 0.9999872E+06 0.0000 3 Cl- 0.1383517E-03 0.1383640E-03 0.4905346E+01 6.4834 4 SO4-- 0.3715614E-11 -.5346880E-05 -.5136220E+00 9.2404 5 HCO3- 0.3298941E-05 0.1307093E-04 0.7975396E+00 4.8608 6 HS- 0.4520863E-05 0.9869568E-05 0.3264014E+00 4.9977 7 H4SiO4 0.1036894E-08 0.4672840E-08 0.4491250E-03 -8.9843 8 Ca++ 0.5873653E-04 0.5930411E-04 0.2376754E+01 16.4392 9 Mg++ 0.5846581E-04 0.6122132E-04 0.1488390E+01 16.4371 10 Fe++ 0.1777491E-09 0.1488557E-07 0.8313019E-03 10.9201 11 Na+ 0.1616807E-03 0.1617064E-03 0.3717542E+01 6.5511 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1050966E-01 -.2521583E-03 -.1025751E-01 0.0000000E+00 2 H2O 0.5550674E+02 0.5550454E+02 0.2191700E-02 0.0000000E+00 3 Cl- 0.1383542E-03 0.1383542E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3429541E-04 -.5346498E-05 0.3964191E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5526071E-05 0.9868864E-05 -.1539493E-04 0.0000000E+00 7 H4SiO4 0.3061601E-02 0.4672506E-08 0.3061597E-02 0.0000000E+00 8 Ca++ 0.5929988E-04 0.5929988E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4769866E-02 0.6121695E-04 0.4708649E-02 0.0000000E+00 10 Fe++ 0.4520628E-03 0.1488451E-07 0.4520480E-03 0.0000000E+00 11 Na+ 0.1616949E-03 0.1616949E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4337E-18 Mass of aqueous solution: 0.999944E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1168E-03 -3.932 0.6816E-02 -2.166 1.461 0.2878E-02 greenalite 0.1973E-06 -6.705 0.7335E-04 -4.135 0.1573E-01 0.2364E-04 lizardite 0.1531E-02 -2.815 0.4241 -0.372 90.94 0.1629 magnetite 0.1464E-03 -3.834 0.3390E-01 -1.470 7.269 0.6520E-02 pyrite 0.1212E-04 -4.916 0.1455E-02 -2.837 0.3119 0.2902E-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 greenalite 0.1289E-03 0.1289E-03 1.0000 -3.890 lizardite 0.9999E+00 0.9999E+00 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 = 0.466387 g Volume = 0.172655 cm3 Porosity: 85.2128% V(tot) - V(min): 0.99494E+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: 0.4190000 g log = -0.3778 Original solution: 999.9993000 g Original solution / Rock added: 2386.63 (Water/Rock Ratio), log = 3.3778 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0355 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8730E+00 0.9990 0.3099E-01 0.3103E-01 CO2,gas 0.2512E-06 1.0004 0.8930E-08 0.8927E-08 CH4,gas 0.1256E+00 1.0006 0.4466E-02 0.4463E-02 H2,gas 0.1415E-02 1.0000 0.5030E-04 0.5030E-04 H2S,gas 0.4251E-06 0.9998 0.1510E-07 0.1511E-07 S2,gas 0.9877E-31 1.0000 0.3510E-32 0.3510E-32 CO,gas 0.3930E-14 1.0000 0.1397E-15 0.1397E-15 SO3,gas 0.2333E-54 1.0000 0.8290E-56 0.8290E-56 O2,gas 0.1619E-06 1.0000 0.5753E-08 0.5753E-08 SO2,gas 0.1636E-29 1.0000 0.5816E-31 0.5816E-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 46 greenalite 22.57 22.57 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 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.86 -9.05 -3.016 0.12346E+05 -8.049 3 CH4,gas 3.97 0.62 -3.35 -0.838 0.45705E+04 -2.350 4 H2,gas 9.42 4.12 -5.30 -3.028 0.72285E+04 -4.298 5 H2S,gas -6.90 -15.73 -8.82 -4.410 0.12034E+05 -7.821 6 S2,gas -6.24 -39.69 -33.45 -5.147 0.45642E+05 -32.455 7 CO,gas 5.11 -11.74 -16.85 -5.186 0.22995E+05 -15.855 8 SO3,gas 24.88 -32.21 -57.08 -14.270 0.77875E+05 -56.081 9 O2,gas 66.26 -8.24 -74.50 -49.665 0.10164E+06 -73.498 10 SO2,gas 4.15 -28.09 -32.24 -8.596 0.43978E+05 -31.235 11 HCl,gas 7.30 -14.24 -21.54 -10.771 0.29390E+05 -21.542 19 ankerite -0.28 -4.36 -4.09 -0.681 0.55760E+04 22 aragonite 2.03 0.58 -1.45 -0.484 0.19804E+04 24 calcite 1.87 0.58 -1.29 -0.431 0.17631E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.62 -3.14 -0.898 0.42891E+04 37 dolomite,ordered 3.05 1.15 -1.90 -0.316 0.25854E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.62 -2.64 -0.753 0.35949E+04 49 hematite 18.00 17.72 -0.28 -0.034 0.38305E+03 55 magnesite 2.40 0.58 -1.83 -0.608 0.24905E+04 59 magnesioferrite 36.36 34.16 -2.20 -0.180 0.30082E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.92 -4.85 -1.213 0.66171E+04 70 pyrrhotite -3.74 -4.81 -1.06 -0.354 0.14482E+04 71 pyrrhotiteFe0.875 -6.07 -6.68 -0.62 -0.226 0.83957E+03 77 siderite -1.76 -4.94 -3.18 -1.062 0.43446E+04 88 troilite-low -4.00 -4.81 -0.80 -0.267 0.10921E+04 94 akaganeite 10.87 8.86 -2.01 -0.435 0.27426E+04 104 artinite 19.66 17.01 -2.65 -0.241 0.36131E+04 105 dolomite,disordered 4.07 1.15 -2.91 -0.486 0.39766E+04 106 ferrous-oxide 13.53 10.92 -2.61 -0.654 0.35666E+04 109 nesquehonite 5.00 0.58 -4.42 -0.737 0.60346E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4190000 g New total amount of reactant added: 0.4290000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5088E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4290000 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 = .3915394E-03 Osmotic coef. = 0.9865 True ionic strength = .5206924E-03 Chg. balance for total moles = 0.5088E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.45150E-10 -10.3453 0.43226E-10 -10.3643 0.95739E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13836E-03 -3.8590 0.13243E-03 -3.8780 0.95714E+00 -0.0190 4 SO4-- 0.30661E-11 -11.5134 0.27163E-11 -11.5660 0.88592E+00 -0.0526 5 HCO3- 0.29946E-05 -5.5237 0.28663E-05 -5.5427 0.95717E+00 -0.0190 6 HS- 0.46356E-05 -5.3339 0.44370E-05 -5.3529 0.95714E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.59828E-04 -4.2231 0.52993E-04 -4.2758 0.88575E+00 -0.0527 9 Mg++ 0.57725E-04 -4.2386 0.51125E-04 -4.2914 0.88566E+00 -0.0527 10 Fe++ 0.17880E-09 -9.7476 0.15836E-09 -9.8004 0.88568E+00 -0.0527 11 Na+ 0.16172E-03 -3.7912 0.15479E-03 -3.8103 0.95713E+00 -0.0190 12 HSiO3- 0.36178E-08 -8.4416 0.34628E-08 -8.4606 0.95714E+00 -0.0190 13 Ca(HSiO3)+ 0.19576E-11 -11.7083 0.18738E-11 -11.7273 0.95717E+00 -0.0190 14 Mg(HSiO3)+ 0.33584E-11 -11.4739 0.32146E-11 -11.4929 0.95717E+00 -0.0190 15 NaHSiO3,aq 0.36226E-10 -10.4410 0.36226E-10 -10.4410 0.10000E+01 0.0000 16 CH4,aq 0.60202E-05 -5.2204 0.60196E-05 -5.2204 0.99991E+00 0.0000 17 C2H6,aq 0.56496E-15 -15.2480 0.56491E-15 -15.2480 0.99991E+00 0.0000 21 CO,aq 0.12939E-18 -18.8881 0.12939E-18 -18.8881 0.10000E+01 0.0000 22 CO2,aq 0.27141E-09 -9.5664 0.27139E-09 -9.5664 0.99991E+00 0.0000 23 CO3-2 0.35473E-05 -5.4501 0.31425E-05 -5.5027 0.88587E+00 -0.0526 24 CaCO3,aq 0.35262E-06 -6.4527 0.35262E-06 -6.4527 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17635E-08 -8.7536 0.16879E-08 -8.7726 0.95717E+00 -0.0190 26 CaCl+ 0.37328E-08 -8.4280 0.35729E-08 -8.4470 0.95717E+00 -0.0190 27 CaCl2,aq 0.20983E-12 -12.6781 0.20983E-12 -12.6781 0.10000E+01 0.0000 28 CaOH+ 0.18763E-06 -6.7267 0.17959E-06 -6.7457 0.95717E+00 -0.0190 29 CaSO4,aq 0.18527E-13 -13.7322 0.18527E-13 -13.7322 0.10000E+01 0.0000 30 HCl,aq 0.11227E-14 -14.9497 0.11227E-14 -14.9497 0.10000E+01 0.0000 35 FeCl+ 0.15117E-13 -13.8205 0.14469E-13 -13.8396 0.95717E+00 -0.0190 38 FeO,aq 0.33459E-09 -9.4755 0.33459E-09 -9.4755 0.10000E+01 0.0000 39 FeOH+ 0.18623E-08 -8.7299 0.17826E-08 -8.7490 0.95717E+00 -0.0190 40 HFeO2- 0.12850E-07 -7.8911 0.12299E-07 -7.9101 0.95714E+00 -0.0190 41 FeO+ 0.11627E-15 -15.9345 0.11129E-15 -15.9535 0.95717E+00 -0.0190 43 FeO2- 0.65991E-11 -11.1805 0.63163E-11 -11.1995 0.95714E+00 -0.0190 44 HFeO2,aq 0.10909E-11 -11.9622 0.10909E-11 -11.9622 0.10000E+01 0.0000 45 H2,aq 0.41324E-07 -7.3838 0.41320E-07 -7.3838 0.99991E+00 0.0000 46 MgCO3,aq 0.15258E-06 -6.8165 0.15258E-06 -6.8165 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.16587E-08 -8.7802 0.15877E-08 -8.7992 0.95717E+00 -0.0190 48 MgCl+ 0.51721E-08 -8.2863 0.49506E-08 -8.3053 0.95717E+00 -0.0190 49 MgOH+ 0.25628E-05 -5.5913 0.24530E-05 -5.6103 0.95717E+00 -0.0190 50 NaCl,aq 0.34162E-08 -8.4665 0.34162E-08 -8.4665 0.10000E+01 0.0000 51 NaOH,aq 0.22457E-07 -7.6486 0.22457E-07 -7.6486 0.10000E+01 0.0000 53 OH- 0.24649E-03 -3.6082 0.23592E-03 -3.6272 0.95712E+00 -0.0190 56 H2S,aq 0.18558E-08 -8.7315 0.18557E-08 -8.7315 0.99991E+00 0.0000 57 S2-2 0.77707E-16 -16.1095 0.68839E-16 -16.1622 0.88587E+00 -0.0526 63 SO3-2 0.38755E-19 -19.4117 0.34345E-19 -19.4641 0.88621E+00 -0.0525 65 HSO4- 0.11599E-19 -19.9356 0.11103E-19 -19.9546 0.95720E+00 -0.0190 Charge balance for all species = 0.5223E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4514974E-10 -.2533675E-03 -.2553754E+00 0.0000 2 H2O 0.1000000E+01 0.5550851E+02 0.9999872E+06 0.0000 3 Cl- 0.1383610E-03 0.1383733E-03 0.4905674E+01 6.4862 4 SO4-- 0.3066122E-11 -.6030510E-05 -.5792916E+00 9.1625 5 HCO3- 0.2994569E-05 0.1307095E-04 0.7975407E+00 4.8216 6 HS- 0.4635624E-05 0.1066799E-04 0.3528065E+00 5.0113 7 H4SiO4 0.1036890E-08 0.4696274E-08 0.4513774E-03 -8.9843 8 Ca++ 0.5982842E-04 0.6037417E-04 0.2419639E+01 16.4527 9 Mg++ 0.5772505E-04 0.6044727E-04 0.1469572E+01 16.4371 10 Fe++ 0.1787987E-09 0.1523356E-07 0.8507357E-03 10.9282 11 Na+ 0.1617195E-03 0.1617454E-03 0.3718438E+01 6.5540 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1076080E-01 -.2533491E-03 -.1050745E-01 0.0000000E+00 2 H2O 0.5550672E+02 0.5550447E+02 0.2249111E-02 0.0000000E+00 3 Cl- 0.1383632E-03 0.1383632E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3450522E-04 -.6030071E-05 0.4053529E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5657958E-05 0.1066722E-04 -.1632517E-04 0.0000000E+00 7 H4SiO4 0.3134670E-02 0.4695933E-08 0.3134666E-02 0.0000000E+00 8 Ca++ 0.6036978E-04 0.6036978E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4883705E-02 0.6044287E-04 0.4823262E-02 0.0000000E+00 10 Fe++ 0.4628519E-03 0.1523245E-07 0.4628367E-03 0.0000000E+00 11 Na+ 0.1617336E-03 0.1617336E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4337E-18 Mass of aqueous solution: 0.999942E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4290000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1219E-03 -3.914 0.7110E-02 -2.148 1.489 0.3002E-02 greenalite 0.2078E-06 -6.682 0.7723E-04 -4.112 0.1617E-01 0.2489E-04 lizardite 0.1567E-02 -2.805 0.4343 -0.362 90.92 0.1668 magnetite 0.1500E-03 -3.824 0.3473E-01 -1.459 7.272 0.6679E-02 pyrite 0.1211E-04 -4.917 0.1452E-02 -2.838 0.3041 0.2898E-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 greenalite 0.1326E-03 0.1326E-03 1.0000 -3.878 lizardite 0.9999E+00 0.9999E+00 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 = 0.477636 g Volume = 0.176828 cm3 Porosity: 84.9071% V(tot) - V(min): 0.99477E+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: 0.4290000 g log = -0.3675 Original solution: 999.9993000 g Original solution / Rock added: 2331.00 (Water/Rock Ratio), log = 3.3675 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0361 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8591E+00 0.9990 0.3099E-01 0.3103E-01 CO2,gas 0.2229E-06 1.0004 0.8054E-08 0.8051E-08 CH4,gas 0.1394E+00 1.0006 0.5037E-02 0.5034E-02 H2,gas 0.1473E-02 1.0000 0.5320E-04 0.5320E-04 H2S,gas 0.4262E-06 0.9998 0.1539E-07 0.1539E-07 S2,gas 0.9022E-31 1.0000 0.3258E-32 0.3258E-32 CO,gas 0.3689E-14 1.0000 0.1332E-15 0.1332E-15 SO3,gas 0.1870E-54 1.0000 0.6753E-56 0.6753E-56 O2,gas 0.1424E-06 1.0000 0.5144E-08 0.5144E-08 SO2,gas 0.1387E-29 1.0000 0.5010E-31 0.5010E-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 46 greenalite 22.57 22.57 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 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.91 -9.09 -3.031 0.12407E+05 -8.094 3 CH4,gas 3.97 0.67 -3.30 -0.824 0.44992E+04 -2.298 4 H2,gas 9.42 4.14 -5.27 -3.014 0.71954E+04 -4.274 5 H2S,gas -6.90 -15.72 -8.81 -4.406 0.12023E+05 -7.813 6 S2,gas -6.24 -39.72 -33.49 -5.152 0.45686E+05 -32.487 7 CO,gas 5.11 -11.76 -16.88 -5.192 0.23023E+05 -15.875 8 SO3,gas 24.88 -32.29 -57.17 -14.293 0.77997E+05 -56.170 9 O2,gas 66.26 -8.29 -74.55 -49.698 0.10170E+06 -73.547 10 SO2,gas 4.15 -28.15 -32.30 -8.613 0.44067E+05 -31.300 11 HCl,gas 7.30 -14.24 -21.54 -10.772 0.29393E+05 -21.545 19 ankerite -0.28 -4.43 -4.16 -0.693 0.56688E+04 22 aragonite 2.03 0.55 -1.48 -0.494 0.20231E+04 24 calcite 1.87 0.55 -1.32 -0.441 0.18058E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.62 -3.14 -0.897 0.42840E+04 37 dolomite,ordered 3.05 1.08 -1.97 -0.329 0.26892E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.62 -2.63 -0.752 0.35898E+04 49 hematite 18.00 17.71 -0.29 -0.035 0.39409E+03 55 magnesite 2.40 0.53 -1.87 -0.623 0.25516E+04 59 magnesioferrite 36.36 34.15 -2.21 -0.181 0.30192E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.93 -4.84 -1.211 0.66061E+04 70 pyrrhotite -3.74 -4.79 -1.05 -0.348 0.14261E+04 71 pyrrhotiteFe0.875 -6.07 -6.67 -0.60 -0.222 0.82297E+03 77 siderite -1.76 -4.98 -3.22 -1.074 0.43947E+04 88 troilite-low -4.00 -4.79 -0.78 -0.261 0.10700E+04 94 akaganeite 10.87 8.86 -2.01 -0.436 0.27481E+04 104 artinite 19.66 16.97 -2.69 -0.245 0.36742E+04 105 dolomite,disordered 4.07 1.08 -2.99 -0.498 0.40805E+04 106 ferrous-oxide 13.53 10.93 -2.61 -0.652 0.35556E+04 109 nesquehonite 5.00 0.53 -4.47 -0.745 0.60958E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4290000 g New total amount of reactant added: 0.4390000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5169E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4390000 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 = .3912044E-03 Osmotic coef. = 0.9867 True ionic strength = .5214612E-03 Chg. balance for total moles = 0.5169E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44861E-10 -10.3481 0.42949E-10 -10.3671 0.95737E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13837E-03 -3.8590 0.13244E-03 -3.8780 0.95712E+00 -0.0190 4 SO4-- 0.25385E-11 -11.5954 0.22488E-11 -11.6481 0.88585E+00 -0.0526 5 HCO3- 0.26928E-05 -5.5698 0.25774E-05 -5.5888 0.95715E+00 -0.0190 6 HS- 0.47520E-05 -5.3231 0.45483E-05 -5.3422 0.95713E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.60922E-04 -4.2152 0.53957E-04 -4.2680 0.88568E+00 -0.0527 9 Mg++ 0.56991E-04 -4.2442 0.50471E-04 -4.2970 0.88559E+00 -0.0528 10 Fe++ 0.17979E-09 -9.7452 0.15923E-09 -9.7980 0.88561E+00 -0.0528 11 Na+ 0.16176E-03 -3.7911 0.15482E-03 -3.8102 0.95711E+00 -0.0190 12 HSiO3- 0.36412E-08 -8.4388 0.34851E-08 -8.4578 0.95712E+00 -0.0190 13 Ca(HSiO3)+ 0.20061E-11 -11.6976 0.19202E-11 -11.7167 0.95716E+00 -0.0190 14 Mg(HSiO3)+ 0.33370E-11 -11.4766 0.31940E-11 -11.4957 0.95716E+00 -0.0190 15 NaHSiO3,aq 0.36467E-10 -10.4381 0.36467E-10 -10.4381 0.10000E+01 0.0000 16 CH4,aq 0.67030E-05 -5.1737 0.67024E-05 -5.1738 0.99991E+00 0.0000 17 C2H6,aq 0.66289E-15 -15.1786 0.66283E-15 -15.1786 0.99991E+00 0.0000 21 CO,aq 0.12214E-18 -18.9131 0.12214E-18 -18.9131 0.10000E+01 0.0000 22 CO2,aq 0.24249E-09 -9.6153 0.24247E-09 -9.6153 0.99991E+00 0.0000 23 CO3-2 0.32106E-05 -5.4934 0.28440E-05 -5.5461 0.88581E+00 -0.0527 24 CaCO3,aq 0.32493E-06 -6.4882 0.32493E-06 -6.4882 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.16146E-08 -8.7919 0.15454E-08 -8.8109 0.95716E+00 -0.0190 26 CaCl+ 0.38010E-08 -8.4201 0.36381E-08 -8.4391 0.95716E+00 -0.0190 27 CaCl2,aq 0.21367E-12 -12.6703 0.21367E-12 -12.6703 0.10000E+01 0.0000 28 CaOH+ 0.19228E-06 -6.7161 0.18404E-06 -6.7351 0.95716E+00 -0.0190 29 CaSO4,aq 0.15617E-13 -13.8064 0.15617E-13 -13.8064 0.10000E+01 0.0000 30 HCl,aq 0.11156E-14 -14.9525 0.11156E-14 -14.9525 0.10000E+01 0.0000 35 FeCl+ 0.15201E-13 -13.8181 0.14550E-13 -13.8372 0.95716E+00 -0.0190 38 FeO,aq 0.34079E-09 -9.4675 0.34079E-09 -9.4675 0.10000E+01 0.0000 39 FeOH+ 0.18847E-08 -8.7248 0.18039E-08 -8.7438 0.95716E+00 -0.0190 40 HFeO2- 0.13173E-07 -7.8803 0.12608E-07 -7.8994 0.95712E+00 -0.0190 41 FeO+ 0.11447E-15 -15.9413 0.10957E-15 -15.9603 0.95716E+00 -0.0190 43 FeO2- 0.65812E-11 -11.1817 0.62990E-11 -11.2007 0.95712E+00 -0.0190 44 HFeO2,aq 0.10809E-11 -11.9662 0.10809E-11 -11.9662 0.10000E+01 0.0000 45 H2,aq 0.43661E-07 -7.3599 0.43657E-07 -7.3599 0.99991E+00 0.0000 46 MgCO3,aq 0.13632E-06 -6.8654 0.13632E-06 -6.8654 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.14725E-08 -8.8319 0.14094E-08 -8.8510 0.95716E+00 -0.0190 48 MgCl+ 0.51063E-08 -8.2919 0.48875E-08 -8.3109 0.95716E+00 -0.0190 49 MgOH+ 0.25464E-05 -5.5941 0.24373E-05 -5.6131 0.95716E+00 -0.0190 50 NaCl,aq 0.34171E-08 -8.4663 0.34171E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.22607E-07 -7.6458 0.22607E-07 -7.6458 0.10000E+01 0.0000 53 OH- 0.24808E-03 -3.6054 0.23744E-03 -3.6244 0.95711E+00 -0.0190 56 H2S,aq 0.18902E-08 -8.7235 0.18900E-08 -8.7235 0.99991E+00 0.0000 57 S2-2 0.77288E-16 -16.1119 0.68462E-16 -16.1645 0.88581E+00 -0.0527 63 SO3-2 0.33902E-19 -19.4698 0.30042E-19 -19.5223 0.88614E+00 -0.0525 Charge balance for all species = 0.5200E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4486108E-10 -.2545720E-03 -.2565894E+00 0.0000 2 H2O 0.1000000E+01 0.5550851E+02 0.9999872E+06 0.0000 3 Cl- 0.1383703E-03 0.1383826E-03 0.4906003E+01 6.4891 4 SO4-- 0.2538521E-11 -.6713924E-05 -.6449405E+00 9.0860 5 HCO3- 0.2692790E-05 0.1307097E-04 0.7975418E+00 4.7782 6 HS- 0.4751994E-05 0.1146781E-04 0.3792577E+00 5.0249 7 H4SiO4 0.1036887E-08 0.4719939E-08 0.4536519E-03 -8.9843 8 Ca++ 0.6092161E-04 0.6144424E-04 0.2462525E+01 16.4662 9 Mg++ 0.5699143E-04 0.5968076E-04 0.1450936E+01 16.4371 10 Fe++ 0.1797942E-09 0.1558565E-07 0.8703987E-03 10.9361 11 Na+ 0.1617583E-03 0.1617844E-03 0.3719334E+01 6.5569 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1101194E-01 -.2545532E-03 -.1075739E-01 0.0000000E+00 2 H2O 0.5550670E+02 0.5550439E+02 0.2306509E-02 0.0000000E+00 3 Cl- 0.1383723E-03 0.1383723E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3471503E-04 -.6713426E-05 0.4142846E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5789845E-05 0.1146696E-04 -.1725680E-04 0.0000000E+00 7 H4SiO4 0.3207740E-02 0.4719589E-08 0.3207735E-02 0.0000000E+00 8 Ca++ 0.6143968E-04 0.6143968E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4997545E-02 0.5967633E-04 0.4937868E-02 0.0000000E+00 10 Fe++ 0.4736410E-03 0.1558450E-07 0.4736254E-03 0.0000000E+00 11 Na+ 0.1617724E-03 0.1617724E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.7589E-18 Mass of aqueous solution: 0.999941E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1269E-03 -3.896 0.7403E-02 -2.131 1.514 0.3126E-02 greenalite 0.2185E-06 -6.660 0.8124E-04 -4.090 0.1662E-01 0.2618E-04 lizardite 0.1604E-02 -2.795 0.4444 -0.352 90.90 0.1707 magnetite 0.1536E-03 -3.814 0.3556E-01 -1.449 7.275 0.6839E-02 pyrite 0.1209E-04 -4.918 0.1450E-02 -2.839 0.2966 0.2893E-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 greenalite 0.1363E-03 0.1363E-03 1.0000 -3.866 lizardite 0.9999E+00 0.9999E+00 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 = 0.488883 g Volume = 0.181001 cm3 Porosity: 84.6035% V(tot) - V(min): 0.99460E+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: 0.4390000 g log = -0.3575 Original solution: 999.9993000 g Original solution / Rock added: 2277.90 (Water/Rock Ratio), log = 3.3575 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0367 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8457E+00 0.9990 0.3099E-01 0.3103E-01 CO2,gas 0.1961E-06 1.0004 0.7196E-08 0.7193E-08 CH4,gas 0.1528E+00 1.0006 0.5609E-02 0.5605E-02 H2,gas 0.1532E-02 1.0000 0.5621E-04 0.5620E-04 H2S,gas 0.4273E-06 0.9997 0.1567E-07 0.1568E-07 S2,gas 0.8252E-31 1.0000 0.3028E-32 0.3028E-32 CO,gas 0.3428E-14 1.0000 0.1258E-15 0.1258E-15 SO3,gas 0.1504E-54 1.0000 0.5519E-56 0.5519E-56 O2,gas 0.1256E-06 1.0000 0.4608E-08 0.4608E-08 SO2,gas 0.1179E-29 1.0000 0.4326E-31 0.4326E-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 46 greenalite 22.57 22.57 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 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -15.96 -9.14 -3.048 0.12474E+05 -8.143 3 CH4,gas 3.97 0.72 -3.25 -0.813 0.44355E+04 -2.251 4 H2,gas 9.42 4.17 -5.25 -3.000 0.71628E+04 -4.250 5 H2S,gas -6.90 -15.71 -8.80 -4.402 0.12012E+05 -7.805 6 S2,gas -6.24 -39.75 -33.52 -5.157 0.45729E+05 -32.519 7 CO,gas 5.11 -11.79 -16.90 -5.200 0.23057E+05 -15.900 8 SO3,gas 24.88 -32.38 -57.26 -14.315 0.78116E+05 -56.258 9 O2,gas 66.26 -8.34 -74.59 -49.730 0.10177E+06 -73.594 10 SO2,gas 4.15 -28.21 -32.36 -8.630 0.44154E+05 -31.364 11 HCl,gas 7.30 -14.25 -21.55 -10.774 0.29397E+05 -21.548 19 ankerite -0.28 -4.51 -4.23 -0.705 0.57731E+04 22 aragonite 2.03 0.51 -1.52 -0.506 0.20715E+04 24 calcite 1.87 0.51 -1.36 -0.453 0.18543E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.62 -3.14 -0.897 0.42855E+04 37 dolomite,ordered 3.05 0.99 -2.06 -0.343 0.28044E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.62 -2.63 -0.752 0.35914E+04 49 hematite 18.00 17.70 -0.30 -0.036 0.40496E+03 55 magnesite 2.40 0.48 -1.92 -0.640 0.26184E+04 59 magnesioferrite 36.36 34.14 -2.22 -0.181 0.30301E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.94 -4.83 -1.209 0.65952E+04 70 pyrrhotite -3.74 -4.77 -1.03 -0.343 0.14044E+04 71 pyrrhotiteFe0.875 -6.07 -6.66 -0.59 -0.217 0.80664E+03 77 siderite -1.76 -5.02 -3.26 -1.087 0.44506E+04 88 troilite-low -4.00 -4.77 -0.77 -0.256 0.10483E+04 94 akaganeite 10.87 8.85 -2.02 -0.436 0.27536E+04 104 artinite 19.66 16.92 -2.74 -0.249 0.37410E+04 105 dolomite,disordered 4.07 0.99 -3.08 -0.513 0.41957E+04 106 ferrous-oxide 13.53 10.94 -2.60 -0.650 0.35447E+04 109 nesquehonite 5.00 0.48 -4.52 -0.753 0.61625E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4390000 g New total amount of reactant added: 0.4490000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5250E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4490000 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 = .3908879E-03 Osmotic coef. = 0.9868 True ionic strength = .5222558E-03 Chg. balance for total moles = 0.5250E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44574E-10 -10.3509 0.42673E-10 -10.3699 0.95735E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13838E-03 -3.8589 0.13244E-03 -3.8780 0.95711E+00 -0.0190 4 SO4-- 0.20998E-11 -11.6778 0.18600E-11 -11.7305 0.88579E+00 -0.0527 5 HCO3- 0.23937E-05 -5.6209 0.22911E-05 -5.6400 0.95713E+00 -0.0190 6 HS- 0.48718E-05 -5.3123 0.46628E-05 -5.3314 0.95711E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.62016E-04 -4.2075 0.54922E-04 -4.2603 0.88561E+00 -0.0528 9 Mg++ 0.56265E-04 -4.2498 0.49824E-04 -4.3026 0.88552E+00 -0.0528 10 Fe++ 0.18081E-09 -9.7428 0.16011E-09 -9.7956 0.88555E+00 -0.0528 11 Na+ 0.16180E-03 -3.7910 0.15486E-03 -3.8101 0.95710E+00 -0.0190 12 HSiO3- 0.36649E-08 -8.4359 0.35077E-08 -8.4550 0.95711E+00 -0.0190 13 Ca(HSiO3)+ 0.20552E-11 -11.6871 0.19672E-11 -11.7062 0.95714E+00 -0.0190 14 Mg(HSiO3)+ 0.33156E-11 -11.4794 0.31735E-11 -11.4985 0.95714E+00 -0.0190 15 NaHSiO3,aq 0.36711E-10 -10.4352 0.36711E-10 -10.4352 0.10000E+01 0.0000 16 CH4,aq 0.73854E-05 -5.1316 0.73847E-05 -5.1317 0.99991E+00 0.0000 17 C2H6,aq 0.76145E-15 -15.1184 0.76138E-15 -15.1184 0.99991E+00 0.0000 21 CO,aq 0.11401E-18 -18.9431 0.11401E-18 -18.9431 0.10000E+01 0.0000 22 CO2,aq 0.21417E-09 -9.6692 0.21415E-09 -9.6693 0.99991E+00 0.0000 23 CO3-2 0.28726E-05 -5.5417 0.25444E-05 -5.5944 0.88574E+00 -0.0527 24 CaCO3,aq 0.29590E-06 -6.5288 0.29590E-06 -6.5288 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.14609E-08 -8.8354 0.13983E-08 -8.8544 0.95714E+00 -0.0190 26 CaCl+ 0.38692E-08 -8.4124 0.37034E-08 -8.4314 0.95714E+00 -0.0190 27 CaCl2,aq 0.21751E-12 -12.6625 0.21751E-12 -12.6625 0.10000E+01 0.0000 28 CaOH+ 0.19699E-06 -6.7056 0.18855E-06 -6.7246 0.95714E+00 -0.0190 29 CaSO4,aq 0.13148E-13 -13.8811 0.13148E-13 -13.8811 0.10000E+01 0.0000 30 HCl,aq 0.11085E-14 -14.9553 0.11085E-14 -14.9553 0.10000E+01 0.0000 35 FeCl+ 0.15286E-13 -13.8157 0.14631E-13 -13.8347 0.95714E+00 -0.0190 38 FeO,aq 0.34713E-09 -9.4595 0.34713E-09 -9.4595 0.10000E+01 0.0000 39 FeOH+ 0.19074E-08 -8.7196 0.18257E-08 -8.7386 0.95714E+00 -0.0190 40 HFeO2- 0.13505E-07 -7.8695 0.12926E-07 -7.8886 0.95711E+00 -0.0190 41 FeO+ 0.11269E-15 -15.9481 0.10786E-15 -15.9671 0.95714E+00 -0.0190 43 FeO2- 0.65631E-11 -11.1829 0.62816E-11 -11.2019 0.95711E+00 -0.0190 44 HFeO2,aq 0.10710E-11 -11.9702 0.10710E-11 -11.9702 0.10000E+01 0.0000 45 H2,aq 0.46143E-07 -7.3359 0.46139E-07 -7.3359 0.99991E+00 0.0000 46 MgCO3,aq 0.12040E-06 -6.9194 0.12040E-06 -6.9194 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.12922E-08 -8.8887 0.12368E-08 -8.9077 0.95714E+00 -0.0190 48 MgCl+ 0.50412E-08 -8.2975 0.48252E-08 -8.3165 0.95714E+00 -0.0190 49 MgOH+ 0.25301E-05 -5.5969 0.24217E-05 -5.6159 0.95714E+00 -0.0190 50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.22758E-07 -7.6429 0.22758E-07 -7.6429 0.10000E+01 0.0000 53 OH- 0.24969E-03 -3.6026 0.23898E-03 -3.6216 0.95709E+00 -0.0190 56 H2S,aq 0.19254E-08 -8.7155 0.19252E-08 -8.7155 0.99991E+00 0.0000 57 S2-2 0.76867E-16 -16.1143 0.68085E-16 -16.1670 0.88574E+00 -0.0527 63 SO3-2 0.29636E-19 -19.5282 0.26260E-19 -19.5807 0.88608E+00 -0.0525 Charge balance for all species = 0.5751E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4457359E-10 -.2557889E-03 -.2578160E+00 0.0000 2 H2O 0.1000000E+01 0.5550851E+02 0.9999872E+06 0.0000 3 Cl- 0.1383795E-03 0.1383919E-03 0.4906332E+01 6.4919 4 SO4-- 0.2099776E-11 -.7396937E-05 -.7105508E+00 9.0092 5 HCO3- 0.2393703E-05 0.1307099E-04 0.7975430E+00 4.7299 6 HS- 0.4871787E-05 0.1227065E-04 0.4058088E+00 5.0385 7 H4SiO4 0.1036883E-08 0.4743817E-08 0.4559469E-03 -8.9843 8 Ca++ 0.6201608E-04 0.6251431E-04 0.2505410E+01 16.4795 9 Mg++ 0.5626549E-04 0.5892233E-04 0.1432498E+01 16.4371 10 Fe++ 0.1808056E-09 0.1594780E-07 0.8906232E-03 10.9441 11 Na+ 0.1617972E-03 0.1618234E-03 0.3720231E+01 6.5598 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1126308E-01 -.2557696E-03 -.1100731E-01 0.0000000E+00 2 H2O 0.5550667E+02 0.5550431E+02 0.2363895E-02 0.0000000E+00 3 Cl- 0.1383814E-03 0.1383814E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3492484E-04 -.7396377E-05 0.4232121E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5921732E-05 0.1226972E-04 -.1819146E-04 0.0000000E+00 7 H4SiO4 0.3280809E-02 0.4743458E-08 0.3280804E-02 0.0000000E+00 8 Ca++ 0.6250958E-04 0.6250958E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5111384E-02 0.5891787E-04 0.5052466E-02 0.0000000E+00 10 Fe++ 0.4844301E-03 0.1594659E-07 0.4844142E-03 0.0000000E+00 11 Na+ 0.1618112E-03 0.1618112E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2494E-17 Mass of aqueous solution: 0.999940E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4490000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1319E-03 -3.880 0.7697E-02 -2.114 1.539 0.3250E-02 greenalite 0.2298E-06 -6.639 0.8542E-04 -4.068 0.1708E-01 0.2753E-04 lizardite 0.1640E-02 -2.785 0.4545 -0.342 90.88 0.1746 magnetite 0.1572E-03 -3.803 0.3640E-01 -1.439 7.277 0.6999E-02 pyrite 0.1206E-04 -4.918 0.1448E-02 -2.839 0.2894 0.2888E-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 greenalite 0.1401E-03 0.1401E-03 1.0000 -3.854 lizardite 0.9999E+00 0.9999E+00 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 = 0.500131 g Volume = 0.185174 cm3 Porosity: 84.3020% V(tot) - V(min): 0.99443E+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: 0.4490000 g log = -0.3478 Original solution: 999.9993000 g Original solution / Rock added: 2227.17 (Water/Rock Ratio), log = 3.3478 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0373 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8327E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.1705E-06 1.0004 0.6356E-08 0.6353E-08 CH4,gas 0.1657E+00 1.0006 0.6179E-02 0.6176E-02 H2,gas 0.1594E-02 1.0000 0.5940E-04 0.5940E-04 H2S,gas 0.4285E-06 0.9997 0.1596E-07 0.1597E-07 S2,gas 0.7548E-31 1.0000 0.2813E-32 0.2813E-32 CO,gas 0.3150E-14 1.0000 0.1174E-15 0.1174E-15 SO3,gas 0.1209E-54 1.0000 0.4506E-56 0.4506E-56 O2,gas 0.1107E-06 1.0000 0.4126E-08 0.4126E-08 SO2,gas 0.1002E-29 1.0000 0.3733E-31 0.3733E-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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-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 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -16.01 -9.20 -3.066 0.12547E+05 -8.197 3 CH4,gas 3.97 0.76 -3.21 -0.802 0.43781E+04 -2.209 4 H2,gas 9.42 4.19 -5.23 -2.986 0.71300E+04 -4.226 5 H2S,gas -6.90 -15.70 -8.80 -4.398 0.12001E+05 -7.797 6 S2,gas -6.24 -39.79 -33.55 -5.162 0.45773E+05 -32.551 7 CO,gas 5.11 -11.82 -16.93 -5.209 0.23098E+05 -15.930 8 SO3,gas 24.88 -32.47 -57.35 -14.337 0.78237E+05 -56.346 9 O2,gas 66.26 -8.38 -74.64 -49.762 0.10183E+06 -73.642 10 SO2,gas 4.15 -28.28 -32.43 -8.647 0.44241E+05 -31.428 11 HCl,gas 7.30 -14.25 -21.55 -10.775 0.29401E+05 -21.550 19 ankerite -0.28 -4.60 -4.32 -0.720 0.58913E+04 22 aragonite 2.03 0.47 -1.56 -0.520 0.21270E+04 24 calcite 1.87 0.47 -1.40 -0.467 0.19097E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.63 -3.15 -0.899 0.42936E+04 37 dolomite,ordered 3.05 0.90 -2.15 -0.358 0.29335E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.63 -2.64 -0.754 0.35995E+04 49 hematite 18.00 17.70 -0.30 -0.037 0.41588E+03 55 magnesite 2.40 0.43 -1.97 -0.658 0.26920E+04 59 magnesioferrite 36.36 34.13 -2.23 -0.182 0.30410E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.94 -4.83 -1.207 0.65843E+04 70 pyrrhotite -3.74 -4.76 -1.01 -0.338 0.13825E+04 71 pyrrhotiteFe0.875 -6.07 -6.64 -0.58 -0.213 0.79022E+03 77 siderite -1.76 -5.07 -3.31 -1.103 0.45133E+04 88 troilite-low -4.00 -4.76 -0.75 -0.251 0.10264E+04 94 akaganeite 10.87 8.85 -2.02 -0.437 0.27590E+04 104 artinite 19.66 16.86 -2.80 -0.254 0.38146E+04 105 dolomite,disordered 4.07 0.90 -3.17 -0.528 0.43247E+04 106 ferrous-oxide 13.53 10.94 -2.59 -0.648 0.35338E+04 109 nesquehonite 5.00 0.43 -4.57 -0.762 0.62361E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4490000 g New total amount of reactant added: 0.4590000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5158E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4590000 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 = .3905925E-03 Osmotic coef. = 0.9869 True ionic strength = .5230779E-03 Chg. balance for total moles = 0.5158E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44288E-10 -10.3537 0.42398E-10 -10.3727 0.95733E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13839E-03 -3.8589 0.13245E-03 -3.8779 0.95709E+00 -0.0190 4 SO4-- 0.17278E-11 -11.7625 0.15303E-11 -11.8152 0.88572E+00 -0.0527 5 HCO3- 0.20974E-05 -5.6783 0.20075E-05 -5.6974 0.95711E+00 -0.0190 6 HS- 0.49971E-05 -5.3013 0.47826E-05 -5.3203 0.95709E+00 -0.0190 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.63112E-04 -4.1999 0.55888E-04 -4.2527 0.88554E+00 -0.0528 9 Mg++ 0.55548E-04 -4.2553 0.49185E-04 -4.3082 0.88545E+00 -0.0528 10 Fe++ 0.18191E-09 -9.7402 0.16107E-09 -9.7930 0.88548E+00 -0.0528 11 Na+ 0.16184E-03 -3.7909 0.15489E-03 -3.8100 0.95708E+00 -0.0191 12 HSiO3- 0.36887E-08 -8.4331 0.35304E-08 -8.4522 0.95709E+00 -0.0190 13 Ca(HSiO3)+ 0.21050E-11 -11.6768 0.20147E-11 -11.6958 0.95712E+00 -0.0190 14 Mg(HSiO3)+ 0.32943E-11 -11.4822 0.31530E-11 -11.5013 0.95712E+00 -0.0190 15 NaHSiO3,aq 0.36957E-10 -10.4323 0.36957E-10 -10.4323 0.10000E+01 0.0000 16 CH4,aq 0.80671E-05 -5.0933 0.80664E-05 -5.0933 0.99991E+00 0.0000 17 C2H6,aq 0.85841E-15 -15.0663 0.85833E-15 -15.0663 0.99991E+00 0.0000 21 CO,aq 0.10504E-18 -18.9786 0.10504E-18 -18.9786 0.10000E+01 0.0000 22 CO2,aq 0.18645E-09 -9.7294 0.18643E-09 -9.7295 0.99991E+00 0.0000 23 CO3-2 0.25335E-05 -5.5963 0.22438E-05 -5.6490 0.88567E+00 -0.0527 24 CaCO3,aq 0.26554E-06 -6.5759 0.26554E-06 -6.5759 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.13026E-08 -8.8852 0.12468E-08 -8.9042 0.95712E+00 -0.0190 26 CaCl+ 0.39376E-08 -8.4048 0.37687E-08 -8.4238 0.95712E+00 -0.0190 27 CaCl2,aq 0.22136E-12 -12.6549 0.22136E-12 -12.6549 0.10000E+01 0.0000 28 CaOH+ 0.20176E-06 -6.6952 0.19311E-06 -6.7142 0.95712E+00 -0.0190 29 CaSO4,aq 0.11008E-13 -13.9583 0.11008E-13 -13.9583 0.10000E+01 0.0000 30 HCl,aq 0.11014E-14 -14.9581 0.11014E-14 -14.9581 0.10000E+01 0.0000 35 FeCl+ 0.15379E-13 -13.8131 0.14720E-13 -13.8321 0.95712E+00 -0.0190 38 FeO,aq 0.35375E-09 -9.4513 0.35375E-09 -9.4513 0.10000E+01 0.0000 39 FeOH+ 0.19313E-08 -8.7141 0.18485E-08 -8.7332 0.95712E+00 -0.0190 40 HFeO2- 0.13852E-07 -7.8585 0.13258E-07 -7.8775 0.95709E+00 -0.0190 41 FeO+ 0.11092E-15 -15.9550 0.10616E-15 -15.9740 0.95712E+00 -0.0190 43 FeO2- 0.65436E-11 -11.1842 0.62628E-11 -11.2032 0.95709E+00 -0.0190 44 HFeO2,aq 0.10609E-11 -11.9743 0.10609E-11 -11.9743 0.10000E+01 0.0000 45 H2,aq 0.48836E-07 -7.3113 0.48832E-07 -7.3113 0.99991E+00 0.0000 46 MgCO3,aq 0.10482E-06 -6.9796 0.10482E-06 -6.9796 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.11177E-08 -8.9517 0.10698E-08 -8.9707 0.95712E+00 -0.0190 48 MgCl+ 0.49769E-08 -8.3030 0.47635E-08 -8.3221 0.95712E+00 -0.0190 49 MgOH+ 0.25139E-05 -5.5997 0.24061E-05 -5.6187 0.95712E+00 -0.0190 50 NaCl,aq 0.34190E-08 -8.4661 0.34190E-08 -8.4661 0.10000E+01 0.0000 51 NaOH,aq 0.22911E-07 -7.6400 0.22911E-07 -7.6400 0.10000E+01 0.0000 53 OH- 0.25132E-03 -3.5998 0.24053E-03 -3.6188 0.95707E+00 -0.0191 56 H2S,aq 0.19621E-08 -8.7073 0.19619E-08 -8.7073 0.99991E+00 0.0000 57 S2-2 0.76414E-16 -16.1168 0.67678E-16 -16.1696 0.88567E+00 -0.0527 63 SO3-2 0.25809E-19 -19.5882 0.22867E-19 -19.6408 0.88601E+00 -0.0526 Charge balance for all species = 0.5056E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4428751E-10 -.2570171E-03 -.2590539E+00 0.0000 2 H2O 0.1000000E+01 0.5550851E+02 0.9999872E+06 0.0000 3 Cl- 0.1383888E-03 0.1384011E-03 0.4906660E+01 6.4947 4 SO4-- 0.1727763E-11 -.8079336E-05 -.7761021E+00 8.9301 5 HCO3- 0.2097413E-05 0.1307101E-04 0.7975441E+00 4.6753 6 HS- 0.4997050E-05 0.1307835E-04 0.4325206E+00 5.0523 7 H4SiO4 0.1036878E-08 0.4767891E-08 0.4582607E-03 -8.9843 8 Ca++ 0.6311184E-04 0.6358438E-04 0.2548296E+01 16.4926 9 Mg++ 0.5554780E-04 0.5817258E-04 0.1414270E+01 16.4371 10 Fe++ 0.1819067E-09 0.1632667E-07 0.9117815E-03 10.9523 11 Na+ 0.1618360E-03 0.1618624E-03 0.3721127E+01 6.5627 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1151422E-01 -.2569973E-03 -.1125722E-01 0.0000000E+00 2 H2O 0.5550665E+02 0.5550423E+02 0.2421272E-02 0.0000000E+00 3 Cl- 0.1383905E-03 0.1383905E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3513464E-04 -.8078713E-05 0.4321336E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6053619E-05 0.1307734E-04 -.1913096E-04 0.0000000E+00 7 H4SiO4 0.3353878E-02 0.4767523E-08 0.3353873E-02 0.0000000E+00 8 Ca++ 0.6357948E-04 0.6357948E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5225223E-02 0.5816809E-04 0.5167055E-02 0.0000000E+00 10 Fe++ 0.4952192E-03 0.1632541E-07 0.4952029E-03 0.0000000E+00 11 Na+ 0.1618499E-03 0.1618499E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1084E-17 Mass of aqueous solution: 0.999938E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4590000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1370E-03 -3.863 0.7989E-02 -2.097 1.562 0.3374E-02 greenalite 0.2417E-06 -6.617 0.8983E-04 -4.047 0.1757E-01 0.2895E-04 lizardite 0.1677E-02 -2.776 0.4646 -0.333 90.86 0.1785 magnetite 0.1608E-03 -3.794 0.3723E-01 -1.429 7.280 0.7159E-02 pyrite 0.1204E-04 -4.919 0.1445E-02 -2.840 0.2825 0.2882E-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 greenalite 0.1441E-03 0.1441E-03 1.0000 -3.841 lizardite 0.9999E+00 0.9999E+00 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 = 0.511378 g Volume = 0.189347 cm3 Porosity: 84.0025% V(tot) - V(min): 0.99425E+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: 0.4590000 g log = -0.3382 Original solution: 999.9993000 g Original solution / Rock added: 2178.65 (Water/Rock Ratio), log = 3.3382 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0378 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8200E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.1462E-06 1.0003 0.5533E-08 0.5531E-08 CH4,gas 0.1783E+00 1.0006 0.6750E-02 0.6746E-02 H2,gas 0.1662E-02 1.0000 0.6287E-04 0.6287E-04 H2S,gas 0.4301E-06 0.9997 0.1627E-07 0.1627E-07 S2,gas 0.6892E-31 1.0000 0.2608E-32 0.2608E-32 CO,gas 0.2858E-14 1.0000 0.1081E-15 0.1081E-15 SO3,gas 0.9674E-55 1.0000 0.3660E-56 0.3660E-56 O2,gas 0.9735E-07 1.0000 0.3683E-08 0.3683E-08 SO2,gas 0.8482E-30 1.0000 0.3209E-31 0.3209E-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 0.48469E-11 46 greenalite 22.57 22.57 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 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -16.07 -9.26 -3.086 0.12629E+05 -8.257 3 CH4,gas 3.97 0.80 -3.17 -0.793 0.43257E+04 -2.171 4 H2,gas 9.42 4.22 -5.20 -2.972 0.70964E+04 -4.202 5 H2S,gas -6.90 -15.69 -8.79 -4.394 0.11990E+05 -7.789 6 S2,gas -6.24 -39.82 -33.58 -5.167 0.45818E+05 -32.584 7 CO,gas 5.11 -11.85 -16.97 -5.220 0.23146E+05 -15.966 8 SO3,gas 24.88 -32.56 -57.44 -14.359 0.78360E+05 -56.436 9 O2,gas 66.26 -8.43 -74.69 -49.794 0.10190E+06 -73.692 10 SO2,gas 4.15 -28.34 -32.49 -8.665 0.44331E+05 -31.494 11 HCl,gas 7.30 -14.25 -21.55 -10.777 0.29405E+05 -21.553 19 ankerite -0.28 -4.70 -4.42 -0.736 0.60263E+04 22 aragonite 2.03 0.42 -1.61 -0.535 0.21911E+04 24 calcite 1.87 0.42 -1.45 -0.482 0.19739E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.64 -3.16 -0.902 0.43085E+04 37 dolomite,ordered 3.05 0.79 -2.26 -0.376 0.30797E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.64 -2.65 -0.757 0.36144E+04 49 hematite 18.00 17.69 -0.31 -0.038 0.42708E+03 55 magnesite 2.40 0.37 -2.03 -0.678 0.27741E+04 59 magnesioferrite 36.36 34.12 -2.24 -0.183 0.30522E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.95 -4.82 -1.204 0.65731E+04 70 pyrrhotite -3.74 -4.74 -1.00 -0.332 0.13601E+04 71 pyrrhotiteFe0.875 -6.07 -6.63 -0.57 -0.208 0.77338E+03 77 siderite -1.76 -5.12 -3.36 -1.120 0.45842E+04 88 troilite-low -4.00 -4.74 -0.74 -0.245 0.10040E+04 94 akaganeite 10.87 8.84 -2.03 -0.438 0.27646E+04 104 artinite 19.66 16.80 -2.86 -0.260 0.38967E+04 105 dolomite,disordered 4.07 0.79 -3.28 -0.546 0.44710E+04 106 ferrous-oxide 13.53 10.95 -2.58 -0.645 0.35226E+04 109 nesquehonite 5.00 0.37 -4.63 -0.772 0.63183E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4590000 g New total amount of reactant added: 0.4690000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5402E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4690000 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 = .3903212E-03 Osmotic coef. = 0.9871 True ionic strength = .5239299E-03 Chg. balance for total moles = 0.5402E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44003E-10 -10.3565 0.42125E-10 -10.3755 0.95731E+00 -0.0189 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13840E-03 -3.8589 0.13246E-03 -3.8779 0.95707E+00 -0.0191 4 SO4-- 0.14071E-11 -11.8517 0.12462E-11 -11.9044 0.88565E+00 -0.0527 5 HCO3- 0.18041E-05 -5.7438 0.17266E-05 -5.7628 0.95709E+00 -0.0190 6 HS- 0.51304E-05 -5.2899 0.49101E-05 -5.3089 0.95707E+00 -0.0191 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.64209E-04 -4.1924 0.56855E-04 -4.2452 0.88547E+00 -0.0528 9 Mg++ 0.54839E-04 -4.2609 0.48554E-04 -4.3138 0.88538E+00 -0.0529 10 Fe++ 0.18319E-09 -9.7371 0.16219E-09 -9.7900 0.88540E+00 -0.0529 11 Na+ 0.16187E-03 -3.7908 0.15492E-03 -3.8099 0.95706E+00 -0.0191 12 HSiO3- 0.37126E-08 -8.4303 0.35532E-08 -8.4494 0.95707E+00 -0.0191 13 Ca(HSiO3)+ 0.21553E-11 -11.6665 0.20628E-11 -11.6855 0.95710E+00 -0.0190 14 Mg(HSiO3)+ 0.32731E-11 -11.4850 0.31327E-11 -11.5041 0.95710E+00 -0.0190 15 NaHSiO3,aq 0.37205E-10 -10.4294 0.37205E-10 -10.4294 0.10000E+01 0.0000 16 CH4,aq 0.87479E-05 -5.0581 0.87471E-05 -5.0581 0.99991E+00 0.0000 17 C2H6,aq 0.95105E-15 -15.0218 0.95097E-15 -15.0218 0.99991E+00 0.0000 21 CO,aq 0.95275E-19 -19.0210 0.95275E-19 -19.0210 0.10000E+01 0.0000 22 CO2,aq 0.15933E-09 -9.7977 0.15932E-09 -9.7977 0.99991E+00 0.0000 23 CO3-2 0.21934E-05 -5.6589 0.19425E-05 -5.7116 0.88560E+00 -0.0528 24 CaCO3,aq 0.23385E-06 -6.6311 0.23385E-06 -6.6311 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.11398E-08 -8.9432 0.10909E-08 -8.9622 0.95710E+00 -0.0190 26 CaCl+ 0.40059E-08 -8.3973 0.38341E-08 -8.4163 0.95710E+00 -0.0190 27 CaCl2,aq 0.22521E-12 -12.6474 0.22521E-12 -12.6474 0.10000E+01 0.0000 28 CaOH+ 0.20658E-06 -6.6849 0.19772E-06 -6.7039 0.95710E+00 -0.0190 29 CaSO4,aq 0.91190E-14 -14.0401 0.91190E-14 -14.0401 0.10000E+01 0.0000 30 HCl,aq 0.10943E-14 -14.9608 0.10943E-14 -14.9608 0.10000E+01 0.0000 35 FeCl+ 0.15487E-13 -13.8100 0.14823E-13 -13.8291 0.95710E+00 -0.0190 38 FeO,aq 0.36084E-09 -9.4427 0.36084E-09 -9.4427 0.10000E+01 0.0000 39 FeOH+ 0.19574E-08 -8.7083 0.18734E-08 -8.7274 0.95710E+00 -0.0190 40 HFeO2- 0.14222E-07 -7.8471 0.13611E-07 -7.8661 0.95707E+00 -0.0191 41 FeO+ 0.10912E-15 -15.9621 0.10444E-15 -15.9812 0.95710E+00 -0.0190 43 FeO2- 0.65211E-11 -11.1857 0.62412E-11 -11.2047 0.95707E+00 -0.0191 44 HFeO2,aq 0.10504E-11 -11.9786 0.10504E-11 -11.9786 0.10000E+01 0.0000 45 H2,aq 0.51833E-07 -7.2854 0.51828E-07 -7.2854 0.99991E+00 0.0000 46 MgCO3,aq 0.89573E-07 -7.0478 0.89573E-07 -7.0478 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.94904E-09 -9.0227 0.90833E-09 -9.0418 0.95710E+00 -0.0190 48 MgCl+ 0.49133E-08 -8.3086 0.47025E-08 -8.3277 0.95710E+00 -0.0190 49 MgOH+ 0.24977E-05 -5.6025 0.23906E-05 -5.6215 0.95710E+00 -0.0190 50 NaCl,aq 0.34199E-08 -8.4660 0.34199E-08 -8.4660 0.10000E+01 0.0000 51 NaOH,aq 0.23064E-07 -7.6371 0.23064E-07 -7.6371 0.10000E+01 0.0000 53 OH- 0.25295E-03 -3.5970 0.24209E-03 -3.6160 0.95705E+00 -0.0191 56 H2S,aq 0.20014E-08 -8.6987 0.20013E-08 -8.6987 0.99991E+00 0.0000 57 S2-2 0.75893E-16 -16.1198 0.67211E-16 -16.1726 0.88560E+00 -0.0528 63 SO3-2 0.22308E-19 -19.6515 0.19764E-19 -19.7041 0.88594E+00 -0.0526 Charge balance for all species = 0.5075E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4400315E-10 -.2582552E-03 -.2603018E+00 0.0000 2 H2O 0.1000000E+01 0.5550851E+02 0.9999872E+06 0.0000 3 Cl- 0.1383981E-03 0.1384104E-03 0.4906989E+01 6.4975 4 SO4-- 0.1407074E-11 -.8760851E-05 -.8415685E+00 8.8465 5 HCO3- 0.1804052E-05 0.1307103E-04 0.7975452E+00 4.6127 6 HS- 0.5130367E-05 0.1389322E-04 0.4594696E+00 5.0666 7 H4SiO4 0.1036874E-08 0.4792135E-08 0.4605909E-03 -8.9843 8 Ca++ 0.6420887E-04 0.6465445E-04 0.2591182E+01 16.5057 9 Mg++ 0.5483905E-04 0.5743221E-04 0.1396271E+01 16.4371 10 Fe++ 0.1831856E-09 0.1673063E-07 0.9343413E-03 10.9610 11 Na+ 0.1618749E-03 0.1619014E-03 0.3722023E+01 6.5656 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1176536E-01 -.2582350E-03 -.1150712E-01 0.0000000E+00 2 H2O 0.5550663E+02 0.5550415E+02 0.2478641E-02 0.0000000E+00 3 Cl- 0.1383995E-03 0.1383995E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3534445E-04 -.8760163E-05 0.4410462E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6185506E-05 0.1389213E-04 -.2007764E-04 0.0000000E+00 7 H4SiO4 0.3426947E-02 0.4791759E-08 0.3426943E-02 0.0000000E+00 8 Ca++ 0.6464938E-04 0.6464938E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5339062E-02 0.5742770E-04 0.5281635E-02 0.0000000E+00 10 Fe++ 0.5060083E-03 0.1672932E-07 0.5059916E-03 0.0000000E+00 11 Na+ 0.1618887E-03 0.1618887E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-17 Mass of aqueous solution: 0.999937E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4690000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1420E-03 -3.848 0.8282E-02 -2.082 1.585 0.3497E-02 greenalite 0.2544E-06 -6.595 0.9456E-04 -4.024 0.1809E-01 0.3047E-04 lizardite 0.1713E-02 -2.766 0.4747 -0.324 90.84 0.1824 magnetite 0.1644E-03 -3.784 0.3806E-01 -1.420 7.282 0.7319E-02 pyrite 0.1201E-04 -4.920 0.1441E-02 -2.841 0.2758 0.2876E-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 greenalite 0.1485E-03 0.1485E-03 1.0000 -3.828 lizardite 0.9999E+00 0.9999E+00 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 = 0.522624 g Volume = 0.193519 cm3 Porosity: 83.7050% V(tot) - V(min): 0.99408E+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: 0.4690000 g log = -0.3288 Original solution: 999.9993000 g Original solution / Rock added: 2132.19 (Water/Rock Ratio), log = 3.3288 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0384 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8078E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.1231E-06 1.0003 0.4728E-08 0.4727E-08 CH4,gas 0.1904E+00 1.0006 0.7319E-02 0.7315E-02 H2,gas 0.1737E-02 1.0000 0.6673E-04 0.6672E-04 H2S,gas 0.4321E-06 0.9997 0.1659E-07 0.1660E-07 S2,gas 0.6271E-31 1.0000 0.2409E-32 0.2409E-32 CO,gas 0.2554E-14 1.0000 0.9809E-16 0.9809E-16 SO3,gas 0.7660E-55 1.0000 0.2942E-56 0.2942E-56 O2,gas 0.8513E-07 1.0000 0.3270E-08 0.3270E-08 SO2,gas 0.7128E-30 1.0000 0.2738E-31 0.2738E-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 46 greenalite 22.57 22.57 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 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -16.14 -9.33 -3.108 0.12722E+05 -8.325 3 CH4,gas 3.97 0.83 -3.14 -0.784 0.42777E+04 -2.136 4 H2,gas 9.42 4.24 -5.18 -2.958 0.70611E+04 -4.176 5 H2S,gas -6.90 -15.68 -8.78 -4.390 0.11978E+05 -7.780 6 S2,gas -6.24 -39.85 -33.62 -5.172 0.45865E+05 -32.618 7 CO,gas 5.11 -11.90 -17.01 -5.233 0.23204E+05 -16.008 8 SO3,gas 24.88 -32.66 -57.53 -14.383 0.78489E+05 -56.531 9 O2,gas 66.26 -8.49 -74.74 -49.829 0.10197E+06 -73.743 10 SO2,gas 4.15 -28.41 -32.56 -8.683 0.44425E+05 -31.563 11 HCl,gas 7.30 -14.25 -21.56 -10.778 0.29409E+05 -21.556 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61830E+04 22 aragonite 2.03 0.37 -1.66 -0.554 0.22664E+04 24 calcite 1.87 0.37 -1.50 -0.501 0.20492E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.65 -3.17 -0.907 0.43310E+04 37 dolomite,ordered 3.05 0.67 -2.38 -0.397 0.32481E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.65 -2.67 -0.762 0.36369E+04 49 hematite 18.00 17.68 -0.32 -0.039 0.43884E+03 55 magnesite 2.40 0.30 -2.10 -0.701 0.28672E+04 59 magnesioferrite 36.36 34.12 -2.25 -0.183 0.30640E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.96 -4.81 -1.202 0.65614E+04 70 pyrrhotite -3.74 -4.72 -0.98 -0.327 0.13366E+04 71 pyrrhotiteFe0.875 -6.07 -6.62 -0.55 -0.204 0.75571E+03 77 siderite -1.76 -5.18 -3.42 -1.140 0.46655E+04 88 troilite-low -4.00 -4.72 -0.72 -0.240 0.98052E+03 94 akaganeite 10.87 8.84 -2.03 -0.439 0.27705E+04 104 artinite 19.66 16.74 -2.92 -0.266 0.39898E+04 105 dolomite,disordered 4.07 0.67 -3.40 -0.567 0.46394E+04 106 ferrous-oxide 13.53 10.96 -2.57 -0.643 0.35108E+04 109 nesquehonite 5.00 0.30 -4.70 -0.783 0.64114E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4690000 g New total amount of reactant added: 0.4790000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5299E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4790000 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 = .3900785E-03 Osmotic coef. = 0.9872 True ionic strength = .5248147E-03 Chg. balance for total moles = 0.5299E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43721E-10 -10.3593 0.41854E-10 -10.3783 0.95729E+00 -0.0190 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13841E-03 -3.8588 0.13246E-03 -3.8779 0.95705E+00 -0.0191 4 SO4-- 0.11266E-11 -11.9482 0.99769E-12 -12.0010 0.88557E+00 -0.0528 5 HCO3- 0.15138E-05 -5.8199 0.14488E-05 -5.8390 0.95707E+00 -0.0191 6 HS- 0.52753E-05 -5.2777 0.50488E-05 -5.2968 0.95705E+00 -0.0191 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.65307E-04 -4.1850 0.57823E-04 -4.2379 0.88540E+00 -0.0529 9 Mg++ 0.54140E-04 -4.2665 0.47931E-04 -4.3194 0.88531E+00 -0.0529 10 Fe++ 0.18476E-09 -9.7334 0.16357E-09 -9.7863 0.88533E+00 -0.0529 11 Na+ 0.16191E-03 -3.7907 0.15496E-03 -3.8098 0.95704E+00 -0.0191 12 HSiO3- 0.37367E-08 -8.4275 0.35762E-08 -8.4466 0.95705E+00 -0.0191 13 Ca(HSiO3)+ 0.22062E-11 -11.6564 0.21115E-11 -11.6754 0.95708E+00 -0.0191 14 Mg(HSiO3)+ 0.32521E-11 -11.4878 0.31125E-11 -11.5069 0.95708E+00 -0.0191 15 NaHSiO3,aq 0.37454E-10 -10.4265 0.37454E-10 -10.4265 0.10000E+01 0.0000 16 CH4,aq 0.94273E-05 -5.0256 0.94264E-05 -5.0257 0.99991E+00 0.0000 17 C2H6,aq 0.10359E-14 -14.9847 0.10358E-14 -14.9847 0.99991E+00 0.0000 21 CO,aq 0.84694E-19 -19.0721 0.84694E-19 -19.0721 0.10000E+01 0.0000 22 CO2,aq 0.13284E-09 -9.8767 0.13282E-09 -9.8767 0.99991E+00 0.0000 23 CO3-2 0.18525E-05 -5.7322 0.16405E-05 -5.7850 0.88552E+00 -0.0528 24 CaCO3,aq 0.20086E-06 -6.6971 0.20086E-06 -6.6971 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.97271E-09 -9.0120 0.93096E-09 -9.0311 0.95708E+00 -0.0191 26 CaCl+ 0.40744E-08 -8.3899 0.38995E-08 -8.4090 0.95708E+00 -0.0191 27 CaCl2,aq 0.22906E-12 -12.6400 0.22906E-12 -12.6400 0.10000E+01 0.0000 28 CaOH+ 0.21146E-06 -6.6748 0.20239E-06 -6.6938 0.95708E+00 -0.0191 29 CaSO4,aq 0.74250E-14 -14.1293 0.74250E-14 -14.1293 0.10000E+01 0.0000 30 HCl,aq 0.10874E-14 -14.9636 0.10874E-14 -14.9636 0.10000E+01 0.0000 35 FeCl+ 0.15620E-13 -13.8063 0.14949E-13 -13.8254 0.95708E+00 -0.0191 38 FeO,aq 0.36865E-09 -9.4334 0.36865E-09 -9.4334 0.10000E+01 0.0000 39 FeOH+ 0.19869E-08 -8.7018 0.19016E-08 -8.7209 0.95708E+00 -0.0191 40 HFeO2- 0.14623E-07 -7.8349 0.13995E-07 -7.8540 0.95705E+00 -0.0191 41 FeO+ 0.10726E-15 -15.9695 0.10266E-15 -15.9886 0.95708E+00 -0.0191 43 FeO2- 0.64937E-11 -11.1875 0.62147E-11 -11.2066 0.95705E+00 -0.0191 44 HFeO2,aq 0.10393E-11 -11.9833 0.10393E-11 -11.9833 0.10000E+01 0.0000 45 H2,aq 0.55268E-07 -7.2575 0.55263E-07 -7.2576 0.99991E+00 0.0000 46 MgCO3,aq 0.74676E-07 -7.1268 0.74676E-07 -7.1268 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.78613E-09 -9.1045 0.75239E-09 -9.1236 0.95708E+00 -0.0191 48 MgCl+ 0.48506E-08 -8.3142 0.46424E-08 -8.3333 0.95708E+00 -0.0191 49 MgOH+ 0.24817E-05 -5.6052 0.23752E-05 -5.6243 0.95708E+00 -0.0191 50 NaCl,aq 0.34208E-08 -8.4659 0.34208E-08 -8.4659 0.10000E+01 0.0000 51 NaOH,aq 0.23219E-07 -7.6342 0.23219E-07 -7.6342 0.10000E+01 0.0000 53 OH- 0.25459E-03 -3.5942 0.24365E-03 -3.6132 0.95703E+00 -0.0191 56 H2S,aq 0.20447E-08 -8.6894 0.20445E-08 -8.6894 0.99991E+00 0.0000 57 S2-2 0.75259E-16 -16.1234 0.66643E-16 -16.1762 0.88552E+00 -0.0528 63 SO3-2 0.19045E-19 -19.7202 0.16872E-19 -19.7728 0.88586E+00 -0.0526 Charge balance for all species = 0.5273E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4372092E-10 -.2595012E-03 -.2615576E+00 0.0000 2 H2O 0.1000000E+01 0.5550852E+02 0.9999872E+06 0.0000 3 Cl- 0.1384073E-03 0.1384197E-03 0.4907317E+01 6.5004 4 SO4-- 0.1126607E-11 -.9441101E-05 -.9069133E+00 8.7555 5 HCO3- 0.1513795E-05 0.1307105E-04 0.7975464E+00 4.5393 6 HS- 0.5275347E-05 0.1471849E-04 0.4867626E+00 5.0815 7 H4SiO4 0.1036869E-08 0.4816514E-08 0.4629341E-03 -8.9843 8 Ca++ 0.6530716E-04 0.6572453E-04 0.2634067E+01 16.5186 9 Mg++ 0.5414019E-04 0.5670221E-04 0.1378523E+01 16.4371 10 Fe++ 0.1847613E-09 0.1717136E-07 0.9589541E-03 10.9702 11 Na+ 0.1619137E-03 0.1619404E-03 0.3722920E+01 6.5685 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1201649E-01 -.2594805E-03 -.1175701E-01 0.0000000E+00 2 H2O 0.5550661E+02 0.5550408E+02 0.2536004E-02 0.0000000E+00 3 Cl- 0.1384086E-03 0.1384086E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3555426E-04 -.9440346E-05 0.4499461E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6317393E-05 0.1471732E-04 -.2103471E-04 0.0000000E+00 7 H4SiO4 0.3500017E-02 0.4816129E-08 0.3500012E-02 0.0000000E+00 8 Ca++ 0.6571928E-04 0.6571928E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5452902E-02 0.5669768E-04 0.5396204E-02 0.0000000E+00 10 Fe++ 0.5167974E-03 0.1716998E-07 0.5167802E-03 0.0000000E+00 11 Na+ 0.1619274E-03 0.1619274E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6505E-18 Mass of aqueous solution: 0.999935E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4790000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1470E-03 -3.833 0.8574E-02 -2.067 1.606 0.3621E-02 greenalite 0.2683E-06 -6.571 0.9973E-04 -4.001 0.1868E-01 0.3214E-04 lizardite 0.1750E-02 -2.757 0.4849 -0.314 90.82 0.1863 magnetite 0.1680E-03 -3.775 0.3889E-01 -1.410 7.285 0.7479E-02 pyrite 0.1198E-04 -4.922 0.1437E-02 -2.842 0.2692 0.2868E-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 greenalite 0.1533E-03 0.1533E-03 1.0000 -3.814 lizardite 0.9998E+00 0.9998E+00 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 = 0.533869 g Volume = 0.197691 cm3 Porosity: 83.4096% V(tot) - V(min): 0.99391E+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: 0.4790000 g log = -0.3197 Original solution: 999.9993000 g Original solution / Rock added: 2087.68 (Water/Rock Ratio), log = 3.3197 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0390 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7959E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.1011E-06 1.0003 0.3942E-08 0.3941E-08 CH4,gas 0.2022E+00 1.0006 0.7888E-02 0.7883E-02 H2,gas 0.1825E-02 1.0000 0.7115E-04 0.7115E-04 H2S,gas 0.4350E-06 0.9997 0.1695E-07 0.1696E-07 S2,gas 0.5672E-31 1.0000 0.2211E-32 0.2211E-32 CO,gas 0.2237E-14 1.0000 0.8720E-16 0.8720E-16 SO3,gas 0.5965E-55 1.0000 0.2325E-56 0.2325E-56 O2,gas 0.7377E-07 1.0000 0.2876E-08 0.2876E-08 SO2,gas 0.5919E-30 1.0000 0.2307E-31 0.2307E-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 0.48469E-11 46 greenalite 22.57 22.57 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 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 -16.22 -9.40 -3.135 0.12830E+05 -8.404 3 CH4,gas 3.97 0.87 -3.10 -0.776 0.42334E+04 -2.103 4 H2,gas 9.42 4.27 -5.15 -2.942 0.70231E+04 -4.148 5 H2S,gas -6.90 -15.68 -8.77 -4.385 0.11966E+05 -7.771 6 S2,gas -6.24 -39.89 -33.66 -5.178 0.45916E+05 -32.655 7 CO,gas 5.11 -11.95 -17.06 -5.249 0.23274E+05 -16.059 8 SO3,gas 24.88 -32.76 -57.63 -14.408 0.78629E+05 -56.633 9 O2,gas 66.26 -8.54 -74.80 -49.866 0.10205E+06 -73.799 10 SO2,gas 4.15 -28.49 -32.64 -8.703 0.44526E+05 -31.637 11 HCl,gas 7.30 -14.26 -21.56 -10.779 0.29412E+05 -21.559 19 ankerite -0.28 -4.95 -4.67 -0.778 0.63682E+04 22 aragonite 2.03 0.30 -1.73 -0.576 0.23565E+04 24 calcite 1.87 0.30 -1.57 -0.523 0.21393E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.68 -3.20 -0.914 0.43628E+04 37 dolomite,ordered 3.05 0.52 -2.53 -0.421 0.34460E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.68 -2.69 -0.768 0.36686E+04 49 hematite 18.00 17.67 -0.33 -0.040 0.45152E+03 55 magnesite 2.40 0.22 -2.18 -0.727 0.29750E+04 59 magnesioferrite 36.36 34.11 -2.26 -0.184 0.30767E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.97 -4.80 -1.200 0.65487E+04 70 pyrrhotite -3.74 -4.70 -0.96 -0.320 0.13112E+04 71 pyrrhotiteFe0.875 -6.07 -6.61 -0.54 -0.199 0.73666E+03 77 siderite -1.76 -5.25 -3.49 -1.163 0.47606E+04 88 troilite-low -4.00 -4.70 -0.70 -0.233 0.95517E+03 94 akaganeite 10.87 8.83 -2.04 -0.440 0.27768E+04 104 artinite 19.66 16.66 -3.00 -0.273 0.40976E+04 105 dolomite,disordered 4.07 0.52 -3.55 -0.591 0.48373E+04 106 ferrous-oxide 13.53 10.97 -2.56 -0.641 0.34981E+04 109 nesquehonite 5.00 0.22 -4.78 -0.796 0.65191E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4790000 g New total amount of reactant added: 0.4890000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5370E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4890000 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 = .3898711E-03 Osmotic coef. = 0.9873 True ionic strength = .5257371E-03 Chg. balance for total moles = 0.5370E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43441E-10 -10.3621 0.41585E-10 -10.3811 0.95727E+00 -0.0190 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13842E-03 -3.8588 0.13247E-03 -3.8779 0.95703E+00 -0.0191 4 SO4-- 0.87812E-12 -12.0564 0.77757E-12 -12.1093 0.88549E+00 -0.0528 5 HCO3- 0.12269E-05 -5.9112 0.11742E-05 -5.9303 0.95705E+00 -0.0191 6 HS- 0.54376E-05 -5.2646 0.52039E-05 -5.2837 0.95703E+00 -0.0191 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.66407E-04 -4.1778 0.58791E-04 -4.2307 0.88532E+00 -0.0529 9 Mg++ 0.53453E-04 -4.2720 0.47318E-04 -4.3250 0.88523E+00 -0.0529 10 Fe++ 0.18681E-09 -9.7286 0.16538E-09 -9.7815 0.88525E+00 -0.0529 11 Na+ 0.16195E-03 -3.7906 0.15499E-03 -3.8097 0.95702E+00 -0.0191 12 HSiO3- 0.37609E-08 -8.4247 0.35993E-08 -8.4438 0.95703E+00 -0.0191 13 Ca(HSiO3)+ 0.22577E-11 -11.6463 0.21607E-11 -11.6654 0.95706E+00 -0.0191 14 Mg(HSiO3)+ 0.32313E-11 -11.4906 0.30925E-11 -11.5097 0.95706E+00 -0.0191 15 NaHSiO3,aq 0.37703E-10 -10.4236 0.37703E-10 -10.4236 0.10000E+01 0.0000 16 CH4,aq 0.10105E-04 -4.9955 0.10104E-04 -4.9955 0.99991E+00 0.0000 17 C2H6,aq 0.11080E-14 -14.9555 0.11079E-14 -14.9555 0.99991E+00 0.0000 21 CO,aq 0.73256E-19 -19.1352 0.73256E-19 -19.1352 0.10000E+01 0.0000 22 CO2,aq 0.10697E-09 -9.9707 0.10696E-09 -9.9708 0.99991E+00 0.0000 23 CO3-2 0.15112E-05 -5.8207 0.13381E-05 -5.8735 0.88545E+00 -0.0528 24 CaCO3,aq 0.16658E-06 -6.7784 0.16658E-06 -6.7784 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.80157E-09 -9.0961 0.76715E-09 -9.1151 0.95706E+00 -0.0191 26 CaCl+ 0.41429E-08 -8.3827 0.39650E-08 -8.4018 0.95706E+00 -0.0191 27 CaCl2,aq 0.23292E-12 -12.6328 0.23292E-12 -12.6328 0.10000E+01 0.0000 28 CaOH+ 0.21640E-06 -6.6647 0.20710E-06 -6.6838 0.95706E+00 -0.0191 29 CaSO4,aq 0.58837E-14 -14.2303 0.58837E-14 -14.2303 0.10000E+01 0.0000 30 HCl,aq 0.10804E-14 -14.9664 0.10804E-14 -14.9664 0.10000E+01 0.0000 35 FeCl+ 0.15793E-13 -13.8015 0.15115E-13 -13.8206 0.95706E+00 -0.0191 38 FeO,aq 0.37754E-09 -9.4230 0.37754E-09 -9.4230 0.10000E+01 0.0000 39 FeOH+ 0.20218E-08 -8.6943 0.19350E-08 -8.7133 0.95706E+00 -0.0191 40 HFeO2- 0.15073E-07 -7.8218 0.14425E-07 -7.8409 0.95703E+00 -0.0191 41 FeO+ 0.10532E-15 -15.9775 0.10079E-15 -15.9966 0.95706E+00 -0.0191 43 FeO2- 0.64583E-11 -11.1899 0.61808E-11 -11.2090 0.95703E+00 -0.0191 44 HFeO2,aq 0.10269E-11 -11.9885 0.10269E-11 -11.9885 0.10000E+01 0.0000 45 H2,aq 0.59364E-07 -7.2265 0.59358E-07 -7.2265 0.99991E+00 0.0000 46 MgCO3,aq 0.60134E-07 -7.2209 0.60134E-07 -7.2209 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.62900E-09 -9.2013 0.60199E-09 -9.2204 0.95706E+00 -0.0191 48 MgCl+ 0.47889E-08 -8.3198 0.45832E-08 -8.3388 0.95706E+00 -0.0191 49 MgOH+ 0.24658E-05 -5.6080 0.23600E-05 -5.6271 0.95706E+00 -0.0191 50 NaCl,aq 0.34217E-08 -8.4658 0.34217E-08 -8.4658 0.10000E+01 0.0000 51 NaOH,aq 0.23374E-07 -7.6313 0.23374E-07 -7.6313 0.10000E+01 0.0000 53 OH- 0.25624E-03 -3.5913 0.24523E-03 -3.6104 0.95701E+00 -0.0191 56 H2S,aq 0.20940E-08 -8.6790 0.20938E-08 -8.6791 0.99991E+00 0.0000 57 S2-2 0.74445E-16 -16.1282 0.65917E-16 -16.1810 0.88545E+00 -0.0528 63 SO3-2 0.15945E-19 -19.7974 0.14124E-19 -19.8501 0.88578E+00 -0.0527 Charge balance for all species = 0.5068E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4344145E-10 -.2607519E-03 -.2628182E+00 0.0000 2 H2O 0.1000000E+01 0.5550852E+02 0.9999873E+06 0.0000 3 Cl- 0.1384166E-03 0.1384289E-03 0.4907645E+01 6.5032 4 SO4-- 0.8781230E-12 -.1011949E-04 -.9720797E+00 8.6529 5 HCO3- 0.1226909E-05 0.1307106E-04 0.7975475E+00 4.4508 6 HS- 0.5437566E-05 0.1555915E-04 0.5145644E+00 5.0974 7 H4SiO4 0.1036863E-08 0.4840972E-08 0.4652848E-03 -8.9843 8 Ca++ 0.6640669E-04 0.6679462E-04 0.2676953E+01 16.5314 9 Mg++ 0.5345266E-04 0.5598406E-04 0.1361064E+01 16.4371 10 Fe++ 0.1868143E-09 0.1766684E-07 0.9866251E-03 10.9806 11 Na+ 0.1619525E-03 0.1619794E-03 0.3723816E+01 6.5714 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1226763E-01 -.2607307E-03 -.1200690E-01 0.0000000E+00 2 H2O 0.5550659E+02 0.5550400E+02 0.2593365E-02 0.0000000E+00 3 Cl- 0.1384177E-03 0.1384177E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3576407E-04 -.1011867E-04 0.4588274E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6449281E-05 0.1555789E-04 -.2200717E-04 0.0000000E+00 7 H4SiO4 0.3573086E-02 0.4840578E-08 0.3573081E-02 0.0000000E+00 8 Ca++ 0.6678918E-04 0.6678918E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5566741E-02 0.5597950E-04 0.5510762E-02 0.0000000E+00 10 Fe++ 0.5275865E-03 0.1766541E-07 0.5275688E-03 0.0000000E+00 11 Na+ 0.1619662E-03 0.1619662E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1301E-17 Mass of aqueous solution: 0.999934E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4890000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1520E-03 -3.818 0.8866E-02 -2.052 1.626 0.3744E-02 greenalite 0.2838E-06 -6.547 0.1055E-03 -3.977 0.1936E-01 0.3400E-04 lizardite 0.1786E-02 -2.748 0.4950 -0.305 90.80 0.1902 magnetite 0.1716E-03 -3.766 0.3972E-01 -1.401 7.287 0.7639E-02 pyrite 0.1194E-04 -4.923 0.1432E-02 -2.844 0.2628 0.2858E-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 greenalite 0.1589E-03 0.1589E-03 1.0000 -3.799 lizardite 0.9998E+00 0.9998E+00 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 = 0.545113 g Volume = 0.201863 cm3 Porosity: 83.1162% V(tot) - V(min): 0.99374E+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: 0.4890000 g log = -0.3107 Original solution: 999.9993000 g Original solution / Rock added: 2044.99 (Water/Rock Ratio), log = 3.3107 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0396 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7844E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.8023E-07 1.0003 0.3174E-08 0.3173E-08 CH4,gas 0.2136E+00 1.0006 0.8455E-02 0.8450E-02 H2,gas 0.1932E-02 1.0000 0.7642E-04 0.7642E-04 H2S,gas 0.4390E-06 0.9997 0.1736E-07 0.1737E-07 S2,gas 0.5082E-31 1.0000 0.2010E-32 0.2010E-32 CO,gas 0.1907E-14 1.0000 0.7542E-16 0.7542E-16 SO3,gas 0.4523E-55 1.0000 0.1789E-56 0.1789E-56 O2,gas 0.6302E-07 1.0000 0.2493E-08 0.2493E-08 SO2,gas 0.4821E-30 1.0000 0.1907E-31 0.1907E-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 46 greenalite 22.57 22.57 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 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 -16.31 -9.50 -3.166 0.12958E+05 -8.498 3 CH4,gas 3.97 0.90 -3.07 -0.768 0.41923E+04 -2.073 4 H2,gas 9.42 4.30 -5.12 -2.924 0.69808E+04 -4.117 5 H2S,gas -6.90 -15.66 -8.76 -4.380 0.11952E+05 -7.760 6 S2,gas -6.24 -39.93 -33.70 -5.184 0.45972E+05 -32.697 7 CO,gas 5.11 -12.01 -17.12 -5.268 0.23360E+05 -16.123 8 SO3,gas 24.88 -32.87 -57.75 -14.437 0.78784E+05 -56.747 9 O2,gas 66.26 -8.60 -74.86 -49.908 0.10213E+06 -73.861 10 SO2,gas 4.15 -28.57 -32.72 -8.725 0.44639E+05 -31.720 11 HCl,gas 7.30 -14.26 -21.56 -10.781 0.29416E+05 -21.562 19 ankerite -0.28 -5.11 -4.83 -0.805 0.65933E+04 22 aragonite 2.03 0.22 -1.81 -0.603 0.24674E+04 24 calcite 1.87 0.22 -1.65 -0.550 0.22501E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12948E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.71 -3.23 -0.923 0.44064E+04 37 dolomite,ordered 3.05 0.35 -2.70 -0.450 0.36852E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.71 -2.72 -0.777 0.37123E+04 49 hematite 18.00 17.66 -0.34 -0.041 0.46564E+03 55 magnesite 2.40 0.13 -2.27 -0.758 0.31033E+04 59 magnesioferrite 36.36 34.10 -2.27 -0.185 0.30908E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.98 -4.79 -1.197 0.65346E+04 70 pyrrhotite -3.74 -4.68 -0.94 -0.313 0.12830E+04 71 pyrrhotiteFe0.875 -6.07 -6.59 -0.52 -0.193 0.71544E+03 77 siderite -1.76 -5.33 -3.57 -1.191 0.48748E+04 88 troilite-low -4.00 -4.68 -0.68 -0.226 0.92693E+03 94 akaganeite 10.87 8.83 -2.04 -0.441 0.27839E+04 104 artinite 19.66 16.56 -3.10 -0.282 0.42259E+04 105 dolomite,disordered 4.07 0.35 -3.72 -0.620 0.50765E+04 106 ferrous-oxide 13.53 10.98 -2.55 -0.638 0.34840E+04 109 nesquehonite 5.00 0.13 -4.87 -0.812 0.66475E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4890000 g New total amount of reactant added: 0.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.5093E-16 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4990000 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 = .3897104E-03 Osmotic coef. = 0.9875 True ionic strength = .5267048E-03 Chg. balance for total moles = 0.5093E-16 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43166E-10 -10.3649 0.41320E-10 -10.3838 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 0.95700E+00 -0.0191 4 SO4-- 0.65533E-12 -12.1835 0.58024E-12 -12.2364 0.88541E+00 -0.0529 5 HCO3- 0.94385E-06 -6.0251 0.90329E-06 -6.0442 0.95703E+00 -0.0191 6 HS- 0.56267E-05 -5.2497 0.53848E-05 -5.2688 0.95701E+00 -0.0191 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.67507E-04 -4.1706 0.59760E-04 -4.2236 0.88524E+00 -0.0529 9 Mg++ 0.52779E-04 -4.2775 0.46717E-04 -4.3305 0.88515E+00 -0.0530 10 Fe++ 0.18965E-09 -9.7220 0.16788E-09 -9.7750 0.88517E+00 -0.0530 11 Na+ 0.16199E-03 -3.7905 0.15502E-03 -3.8096 0.95699E+00 -0.0191 12 HSiO3- 0.37851E-08 -8.4219 0.36223E-08 -8.4410 0.95700E+00 -0.0191 13 Ca(HSiO3)+ 0.23096E-11 -11.6365 0.22104E-11 -11.6555 0.95704E+00 -0.0191 14 Mg(HSiO3)+ 0.32108E-11 -11.4934 0.30728E-11 -11.5125 0.95704E+00 -0.0191 15 NaHSiO3,aq 0.37953E-10 -10.4208 0.37953E-10 -10.4208 0.10000E+01 0.0000 16 CH4,aq 0.10779E-04 -4.9674 0.10778E-04 -4.9675 0.99991E+00 0.0000 17 C2H6,aq 0.11600E-14 -14.9356 0.11598E-14 -14.9356 0.99991E+00 0.0000 21 CO,aq 0.60860E-19 -19.2157 0.60860E-19 -19.2157 0.10000E+01 0.0000 22 CO2,aq 0.81764E-10 -10.0874 0.81756E-10 -10.0875 0.99991E+00 0.0000 23 CO3-2 0.11701E-05 -5.9318 0.10360E-05 -5.9846 0.88537E+00 -0.0529 24 CaCO3,aq 0.13109E-06 -6.8824 0.13109E-06 -6.8824 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.62680E-09 -9.2029 0.59987E-09 -9.2219 0.95704E+00 -0.0191 26 CaCl+ 0.42115E-08 -8.3756 0.40305E-08 -8.3946 0.95704E+00 -0.0191 27 CaCl2,aq 0.23678E-12 -12.6257 0.23678E-12 -12.6257 0.10000E+01 0.0000 28 CaOH+ 0.22138E-06 -6.6549 0.21187E-06 -6.6739 0.95704E+00 -0.0191 29 CaSO4,aq 0.44629E-14 -14.3504 0.44629E-14 -14.3504 0.10000E+01 0.0000 30 HCl,aq 0.10736E-14 -14.9692 0.10736E-14 -14.9692 0.10000E+01 0.0000 35 FeCl+ 0.16033E-13 -13.7950 0.15344E-13 -13.8141 0.95704E+00 -0.0191 38 FeO,aq 0.38817E-09 -9.4110 0.38817E-09 -9.4110 0.10000E+01 0.0000 39 FeOH+ 0.20656E-08 -8.6850 0.19768E-08 -8.7040 0.95704E+00 -0.0191 40 HFeO2- 0.15597E-07 -7.8069 0.14927E-07 -7.8260 0.95700E+00 -0.0191 41 FeO+ 0.10320E-15 -15.9863 0.98770E-16 -16.0054 0.95704E+00 -0.0191 43 FeO2- 0.64102E-11 -11.1931 0.61346E-11 -11.2122 0.95700E+00 -0.0191 44 HFeO2,aq 0.10128E-11 -11.9945 0.10128E-11 -11.9945 0.10000E+01 0.0000 45 H2,aq 0.64522E-07 -7.1903 0.64516E-07 -7.1903 0.99991E+00 0.0000 46 MgCO3,aq 0.45965E-07 -7.3376 0.45965E-07 -7.3376 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.47774E-09 -9.3208 0.45722E-09 -9.3399 0.95704E+00 -0.0191 48 MgCl+ 0.47284E-08 -8.3253 0.45253E-08 -8.3444 0.95704E+00 -0.0191 49 MgOH+ 0.24502E-05 -5.6108 0.23449E-05 -5.6299 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 0.23529E-07 -7.6284 0.23529E-07 -7.6284 0.10000E+01 0.0000 53 OH- 0.25789E-03 -3.5886 0.24680E-03 -3.6077 0.95698E+00 -0.0191 56 H2S,aq 0.21530E-08 -8.6670 0.21528E-08 -8.6670 0.99991E+00 0.0000 57 S2-2 0.73343E-16 -16.1346 0.64936E-16 -16.1875 0.88537E+00 -0.0529 63 SO3-2 0.12933E-19 -19.8883 0.11455E-19 -19.9410 0.88570E+00 -0.0527 Charge balance for all species = 0.4752E-16 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4316580E-10 -.2620018E-03 -.2640780E+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 6.5060 4 SO4-- 0.6553302E-12 -.1079500E-04 -.1036969E+01 8.5313 5 HCO3- 0.9438486E-06 0.1307108E-04 0.7975486E+00 4.3397 6 HS- 0.5626669E-05 0.1642382E-04 0.5431602E+00 5.1150 7 H4SiO4 0.1036856E-08 0.4865412E-08 0.4676338E-03 -8.9843 8 Ca++ 0.6750739E-04 0.6786470E-04 0.2719840E+01 16.5441 9 Mg++ 0.5277894E-04 0.5528031E-04 0.1343954E+01 16.4371 10 Fe++ 0.1896546E-09 0.1824821E-07 0.1019092E-02 10.9927 11 Na+ 0.1619914E-03 0.1620184E-03 0.3724712E+01 6.5742 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1251877E-01 -.2619801E-03 -.1225679E-01 0.0000000E+00 2 H2O 0.5550657E+02 0.5550392E+02 0.2650732E-02 0.0000000E+00 3 Cl- 0.1384267E-03 0.1384267E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3597388E-04 -.1079410E-04 0.4676798E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6581168E-05 0.1642246E-04 -.2300363E-04 0.0000000E+00 7 H4SiO4 0.3646155E-02 0.4865009E-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 0.5527573E-04 0.5625305E-02 0.0000000E+00 10 Fe++ 0.5383756E-03 0.1824669E-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: 0.4337E-18 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 0.1570E-03 -3.804 0.9157E-02 -2.038 1.646 0.3867E-02 greenalite 0.3020E-06 -6.520 0.1123E-03 -3.950 0.2018E-01 0.3618E-04 lizardite 0.1823E-02 -2.739 0.5051 -0.297 90.79 0.1940 magnetite 0.1752E-03 -3.756 0.4056E-01 -1.392 7.290 0.7799E-02 pyrite 0.1188E-04 -4.925 0.1426E-02 -2.846 0.2562 0.2844E-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 greenalite 0.1656E-03 0.1656E-03 1.0000 -3.781 lizardite 0.9998E+00 0.9998E+00 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 = 0.556356 g Volume = 0.206034 cm3 Porosity: 82.8248% V(tot) - V(min): 0.99357E+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: 0.0401 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7733E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.6045E-07 1.0003 0.2426E-08 0.2426E-08 CH4,gas 0.2246E+00 1.0006 0.9019E-02 0.9014E-02 H2,gas 0.2070E-02 1.0000 0.8306E-04 0.8306E-04 H2S,gas 0.4450E-06 0.9997 0.1785E-07 0.1786E-07 S2,gas 0.4483E-31 1.0000 0.1799E-32 0.1799E-32 CO,gas 0.1562E-14 1.0000 0.6266E-16 0.6266E-16 SO3,gas 0.3285E-55 1.0000 0.1318E-56 0.1318E-56 O2,gas 0.5259E-07 1.0000 0.2110E-08 0.2110E-08 SO2,gas 0.3805E-30 1.0000 0.1527E-31 0.1527E-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 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -16.43 -9.62 -3.205 0.13118E+05 -8.615 3 CH4,gas 3.97 0.92 -3.04 -0.761 0.41540E+04 -2.045 4 H2,gas 9.42 4.34 -5.08 -2.903 0.69314E+04 -4.081 5 H2S,gas -6.90 -15.65 -8.75 -4.374 0.11935E+05 -7.748 6 S2,gas -6.24 -39.98 -33.75 -5.192 0.46038E+05 -32.745 7 CO,gas 5.11 -12.09 -17.20 -5.293 0.23470E+05 -16.203 8 SO3,gas 24.88 -33.00 -57.88 -14.470 0.78965E+05 -56.880 9 O2,gas 66.26 -8.68 -74.93 -49.956 0.10223E+06 -73.934 10 SO2,gas 4.15 -28.67 -32.82 -8.751 0.44771E+05 -31.816 11 HCl,gas 7.30 -14.26 -21.56 -10.782 0.29420E+05 -21.564 22 aragonite 2.03 0.12 -1.91 -0.638 0.26094E+04 24 calcite 1.87 0.12 -1.75 -0.584 0.23921E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12949E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.75 -3.27 -0.935 0.44668E+04 37 dolomite,ordered 3.05 0.13 -2.92 -0.487 0.39864E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.75 -2.77 -0.790 0.37727E+04 49 hematite 18.00 17.65 -0.35 -0.043 0.48209E+03 55 magnesite 2.40 0.01 -2.39 -0.797 0.32625E+04 59 magnesioferrite 36.36 34.08 -2.28 -0.186 0.31072E+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 0.65181E+04 70 pyrrhotite -3.74 -4.66 -0.92 -0.305 0.12501E+04 71 pyrrhotiteFe0.875 -6.07 -6.57 -0.51 -0.186 0.69071E+03 77 siderite -1.76 -5.44 -3.68 -1.226 0.50176E+04 88 troilite-low -4.00 -4.66 -0.66 -0.218 0.89402E+03 94 akaganeite 10.87 8.82 -2.05 -0.443 0.27921E+04 104 artinite 19.66 16.45 -3.21 -0.292 0.43851E+04 105 dolomite,disordered 4.07 0.13 -3.94 -0.657 0.53776E+04 106 ferrous-oxide 13.53 10.99 -2.54 -0.635 0.34676E+04 109 nesquehonite 5.00 0.01 -4.99 -0.832 0.68067E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0100000 g Current total amount of reactant added: 0.4990000 g New total amount of reactant added: 0.5090000 g Mixing fraction reached given limit of 0.5000E+00 TOTMIX = 0.5090E+00 Execution stopped.