File SKIP_SPECIES.TXT lists species and minerals omitted from the calculations due to given T, P, option switches, or suppression in CHIMRUN, or are suppressed in the SOLTHERM database. It also lists minerals for which density is not specified in SOLTHERM. This is an extended P(to 5 kB), T(to 600 C) run (CON_FLAG = 1). methanol,aq is suppressed in SOLTHERM data file. methanol,aq is suppressed in SOLTHERM data file. CuCl4-3 is suppressed in SOLTHERM data file. H2BO3- is suppressed in SOLTHERM data file. UO2CO3,aq is suppressed in SOLTHERM data file. UO2SO4,aq is suppressed in SOLTHERM data file. UO2Cl2,aq is suppressed in SOLTHERM data file. UO2F2,aq is suppressed in SOLTHERM data file. PO4-3 is suppressed in SOLTHERM data file. H2PO4- is suppressed in SOLTHERM data file. H3PO4 is suppressed in SOLTHERM data file. amesite is suppressed in SOLTHERM data file. antigorite is suppressed in SOLTHERM data file. goethite is suppressed in THIS RUN. goethite is suppressed in THIS RUN. sapphirine-Fe(221) is suppressed in SOLTHERM data file. sapphirine(221) is suppressed in SOLTHERM data file. talc-prl is suppressed in SOLTHERM data file. PrO1.833(s) is suppressed in SOLTHERM data file. niter-NH4 is suppressed in SOLTHERM data file. FMQ_HS-1 is suppressed in THIS RUN. kf-ab-equil is suppressed in THIS RUN. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Species No. Charge Tot.moles Trial molality Gamma Mixing solution H+ 1 1. 0.13040E-04 0.10000E-06 1.0000 0.00000000E+00 H2O 2 0. 0.55508E+02 0.10000E+01 1.0000 0.00000000E+00 Cl- 3 -1. 0.13797E-03 0.10000E-03 1.0000 0.00000000E+00 SO4-- 4 -2. 0.25504E-04 0.10000E-06 1.0000 0.00000000E+00 HCO3- 5 -1. 0.13070E-04 0.10000E-05 1.0000 0.00000000E+00 HS- 6 -1. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 H4SiO4 7 0. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 Ca++ 8 2. 0.14471E-04 0.10000E-06 1.0000 0.00000000E+00 Mg++ 9 2. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 Fe++ 10 2. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 Na+ 11 1. 0.16007E-03 0.10000E-06 1.0000 0.00000000E+00 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 The following parameters were given: ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000 SLIM = 0.500000E-01 TEMP = 25.0000 SINC = 0.1000E-02 TEMPC = 0.0000 TOTMIX = 0.000000E+00 ENTH = 0.0000 SENTH = 0.0000 DENTH = 0.0000 TOTWAT = 90.0000 SOLMIN = 0.0000E+00 RM = 0.0000 AQGRM = 0.0000 SUPRNT = 0.1000E-19 VBOX-1 = 1.0000 RHOFRS = 0.0000 RHOROC = 2.5000 The following options were selected: CONFLG = 1 C = 3 IFRAC = 0 IPUNCH = 1 NLOOP = 400 ISTEP = 2 LIMSOL = 1 LOOC = 0 IENTH = 0 ITREF = 0 IDEAL = 0 IPSAT = 1 INCREM = 0 INCP = 0 MINSOL = 1 NEUT = 0 AWAT = 0 CHGF = 0 Of the derived species, only those with molality > 0.10E-19 will appear in the output Species No. Charge Log K(diss) Species No. Charge Log K(diss) HSiO3- 12 -1. 9.8406 MgCO3,aq 46 0. 7.3467 Ca(HSiO3)+ 13 1. 8.8315 Mg(HCO3)+ 47 1. -1.0348 Mg(HSiO3)+ 14 1. 8.5815 MgCl+ 48 1. 0.1360 NaHSiO3,aq 15 0. 8.0107 MgOH+ 49 1. 11.6832 CH4,aq 16 0. 5.8909 NaCl,aq 50 0. 0.7782 C2H6,aq 17 0. 12.4445 NaOH,aq 51 0. 14.2026 C3H8,aq 18 0. 17.2892 O2,aq 52 0. 69.1637 C4H10,aq 19 0. 22.1901 OH- 53 -1. 13.9915 ethanol,aq 20 0. 16.7287 HO2- 54 -1. 62.8867 CO,aq 21 0. 7.1255 H2O2,aq 55 0. 51.2074 CO2,aq 22 0. -6.3405 H2S,aq 56 0. -6.9857 CO3-2 23 -2. 10.3243 S2-2 57 -2. 1.3120 CaCO3,aq 24 0. 6.9985 S3-2 58 -2. -10.2318 Ca(HCO3)+ 25 1. -1.0458 S3- 59 -1. -17.6945 CaCl+ 26 1. 0.2932 S4-2 60 -2. -21.5557 CaCl2,aq 27 0. 0.6463 S5-2 61 -2. -32.6595 CaOH+ 28 1. 12.8342 SO2,aq 62 0. 2.9858 CaSO4,aq 29 0. -2.1096 SO3-2 63 -2. 12.0425 HCl,aq 30 0. 0.7075 HSO3- 64 -1. 4.8423 HClO,aq 31 0. 42.1324 HSO4- 65 -1. -1.9757 ClO- 32 -1. 49.6787 HSO5- 66 -1. 51.8719 HClO2,aq 33 0. 90.2925 S2O3-2 67 -2. -4.7756 Fe+3 34 3. 8.7988 HS2O3- 68 -1. -6.4609 FeCl+ 35 1. 0.1612 H2S2O3,aq 69 0. -7.0455 FeCl2,aq 36 0. 8.1741 S2O4-2 70 -2. 14.7211 FeCl+2 37 2. 7.3189 HS2O4- 71 -1. 12.2305 FeO,aq 38 0. 20.4036 H2S2O4,aq 72 0. 11.8659 FeOH+ 39 1. 9.3129 S2O5-2 73 -2. 14.5003 HFeO2- 40 -1. 29.2025 S2O6-2 74 -2. 16.8455 FeO+ 41 1. 14.4453 S2O8-2 75 -2. 57.0903 FeOH+2 42 2. 11.0029 S3O6-2 76 -2. 7.7927 FeO2- 43 -1. 30.4198 S4O6-2 77 -2. -17.1639 HFeO2,aq 44 0. 20.8182 S5O6-2 78 -2. -13.2443 H2,aq 45 0. 11.5282 79 0. 13.0692 For mixed gases (JSOLS=6), log K(hydrol) = log (K*P) Log K Trial Log K Trial Mineral No. hydrol Moles Mineral No. hydrol Moles H2O,gas 1 2.509 0.0000E+00 minnesotaite 57 15.829 0.0000E+00 CO2,gas 2 -6.813 0.0000E+00 minnesotaite-Mg 58 28.600 0.0000E+00 CH4,gas 3 3.968 0.0000E+00 magnesioferrite 59 36.362 0.0000E+00 H2,gas 4 9.418 0.0000E+00 majorite 60 71.163 0.0000E+00 H2S,gas 5 -6.904 0.0000E+00 merwinite 61 72.488 0.0000E+00 S2,gas 6 -6.236 0.0000E+00 monticellite 62 31.996 0.0000E+00 CO,gas 7 5.113 0.0000E+00 periclase 63 21.386 0.0000E+00 SO3,gas 8 24.876 0.0000E+00 periclase-Fe 64 15.770 0.0000E+00 O2,gas 9 66.258 0.0000E+00 perovskite-Ca 65 30.024 0.0000E+00 SO2,gas 10 4.150 0.0000E+00 perovskite-Fe 66 27.550 0.0000E+00 HCl,gas 11 7.303 0.0000E+00 perovskite-Mg 67 30.041 0.0000E+00 fCO2,1bar20C 12 -7.788 0.0000E+00 phase_A 68 106.851 0.0000E+00 acmite 13 10.050 0.0000E+00 pyrite 69 -24.651 0.0000E+00 akermanite 14 47.757 0.0000E+00 pyrrhotite 70 -3.744 0.0000E+00 akimotoite 15 21.832 0.0000E+00 pyrrhotiteFe0.875 71 -6.066 0.0000E+00 akimotoite-Fe 16 17.450 0.0000E+00 quartz 72 -3.749 0.0000E+00 andradite 17 51.869 0.0000E+00 rankinite 73 52.032 0.0000E+00 anhydrite 18 -4.257 0.0000E+00 riebeckite 74 29.227 0.0000E+00 ankerite 19 -0.278 0.0000E+00 ringwoodite-Fe 75 21.530 0.0000E+00 anthophyllite 20 72.475 0.0000E+00 ringwoodite-Mg 76 36.819 0.0000E+00 anthophyllite-Fe 21 43.965 0.0000E+00 siderite 77 -1.758 0.0000E+00 aragonite 22 2.029 0.0000E+00 spurrite 78 76.575 0.0000E+00 brucite 23 16.437 0.0000E+00 stishovite 79 3.175 0.0000E+00 calcite 24 1.869 0.0000E+00 sulfur 80 -10.517 0.0000E+00 chrysotile 25 32.292 0.0000E+00 talc 81 23.394 0.0000E+00 chondrodite 26 76.239 0.0000E+00 talc-Fe 82 19.624 0.0000E+00 chlorite-Al-free 27 63.746 0.0000E+00 tilleyite 83 54.507 0.0000E+00 clinohumite 28 131.757 0.0000E+00 titanite-CaSi 84 19.390 0.0000E+00 coesite 29 -3.002 0.0000E+00 tridymite 85 -3.255 0.0000E+00 corundum-MgSi 30 24.711 0.0000E+00 tremolite 86 65.626 0.0000E+00 cristobalite 31 -3.111 0.0000E+00 ferroactinolite 87 53.929 0.0000E+00 cummingtonite 32 72.799 0.0000E+00 troilite-low 88 -4.005 0.0000E+00 deerite 33 138.736 0.0000E+00 wadsleyite-Fe 89 21.893 0.0000E+00 diamond 34 -4.478 0.0000E+00 wadsleyite-Mg 90 34.716 0.0000E+00 diopside 35 21.680 0.0000E+00 walstromite 91 14.758 0.0000E+00 hedenbergite 36 19.241 0.0000E+00 wollastonite 92 13.432 0.0000E+00 dolomite,ordered 37 3.047 0.0000E+00 pseudo-wollastonite 93 14.173 0.0000E+00 enstatite 38 23.936 0.0000E+00 akaganeite 94 10.870 0.0000E+00 clinoenstatite-HiP 39 25.290 0.0000E+00 calcium 95 105.272 0.0000E+00 clinoenstatite 40 23.806 0.0000E+00 chalcedony 96 -3.515 0.0000E+00 protoenstatite 41 24.693 0.0000E+00 sepiolite 97 31.532 0.0000E+00 fayalite 42 19.911 0.0000E+00 alite 98 73.679 0.0000E+00 ferrosilite 43 16.247 0.0000E+00 belite 99 38.835 0.0000E+00 forsterite 44 28.686 0.0000E+00 gypsum 100 -4.581 0.0000E+00 graphite 45 -4.987 0.0000E+00 jennite 101 29.456 0.0000E+00 greenalite 46 22.571 0.0000E+00 portlandite 102 22.804 0.0000E+00 grunerite 47 46.486 0.0000E+00 tobermorite 103 11.338 0.0000E+00 halite 48 1.573 0.0000E+00 artinite 104 19.661 0.0000E+00 hematite 49 18.001 0.0000E+00 dolomite,disordered 105 4.067 0.0000E+00 iron 50 24.455 0.0000E+00 ferrous-oxide 106 13.534 0.0000E+00 julgoldite 51 94.252 0.0000E+00 huntite 107 10.318 0.0000E+00 larnite-bredigite 52 39.143 0.0000E+00 hydromagnesite 108 30.872 0.0000E+00 lime 53 32.843 0.0000E+00 nesquehonite 109 4.998 0.0000E+00 lizardite 54 31.343 0.0000E+00 silica-amorphous 110 -2.462 0.0000E+00 magnesite 55 2.401 0.0000E+00 sodium-oxide 111 67.428 0.0000E+00 magnetite 56 28.640 0.0000E+00 112 0.000 0.0000E+00 Initial composition of reactant (wt%): SiO2 43.90 CaO 0.6000 Fe2O3 1.340 Na2O 0.9200E-02 FeO 6.490 FeS 0.6850E-01 MgO 45.90 NaCl 0.5300E-02 Sum of wt% of reactants: 98.3130 Reactant consumed: 0.0000000 g log =-100.0000 Original solution: 0.0000000 g Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000 The following minerals and/or gases with identical index are in solid solution: H2O,gas 6 CO2,gas 6 CH4,gas 6 H2,gas 6 H2S,gas 6 S2,gas 6 CO,gas 6 SO3,gas 6 SO2,gas 6 HCl,gas 6 andradite 8 diopside 5 hedenbergite 5 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 = 20 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0000000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2355114E-03 Osmotic coef. = 0.9921 True ionic strength = .2311024E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.22809E-05 -5.6419 0.22020E-05 -5.6572 0.96541E+00 -0.0153 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13318E-03 -3.8755 0.96530E+00 -0.0153 4 SO4-- 0.25460E-04 -4.5941 0.23328E-04 -4.6321 0.91625E+00 -0.0380 5 HCO3- 0.23107E-05 -5.6363 0.22305E-05 -5.6516 0.96531E+00 -0.0153 6 HS- 0.17638E-25 -25.7535 0.17026E-25 -25.7689 0.96530E+00 -0.0153 7 H4SiO4 0.99994E-16 -16.0000 0.99994E-16 -16.0000 0.10000E+01 0.0000 8 Ca++ 0.14430E-04 -4.8407 0.13221E-04 -4.8787 0.91617E+00 -0.0380 9 Mg++ 0.99990E-16 -16.0000 0.91603E-16 -16.0381 0.91613E+00 -0.0380 10 Fe++ 0.99971E-16 -16.0001 0.91588E-16 -16.0382 0.91614E+00 -0.0380 11 Na+ 0.16007E-03 -3.7957 0.15451E-03 -3.8110 0.96530E+00 -0.0153 22 CO2,aq 0.10759E-04 -4.9682 0.10758E-04 -4.9682 0.99994E+00 0.0000 23 CO3-2 0.52395E-10 -10.2807 0.48006E-10 -10.3187 0.91623E+00 -0.0380 24 CaCO3,aq 0.13439E-11 -11.8716 0.13439E-11 -11.8716 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.33948E-09 -9.4692 0.32770E-09 -9.4845 0.96531E+00 -0.0153 26 CaCl+ 0.92865E-09 -9.0321 0.89644E-09 -9.0475 0.96531E+00 -0.0153 27 CaCl2,aq 0.52945E-13 -13.2762 0.52945E-13 -13.2762 0.10000E+01 0.0000 28 CaOH+ 0.91115E-12 -12.0404 0.87955E-12 -12.0557 0.96531E+00 -0.0153 29 CaSO4,aq 0.39694E-07 -7.4013 0.39694E-07 -7.4013 0.10000E+01 0.0000 30 HCl,aq 0.57518E-10 -10.2402 0.57518E-10 -10.2402 0.10000E+01 0.0000 39 FeOH+ 0.20965E-19 -19.6785 0.20238E-19 -19.6938 0.96531E+00 -0.0153 45 H2,aq 0.39990E-15 -15.3981 0.39988E-15 -15.3981 0.99994E+00 0.0000 50 NaCl,aq 0.34296E-08 -8.4648 0.34296E-08 -8.4648 0.10000E+01 0.0000 51 NaOH,aq 0.44007E-12 -12.3565 0.44007E-12 -12.3565 0.10000E+01 0.0000 53 OH- 0.47978E-08 -8.3190 0.46312E-08 -8.3343 0.96529E+00 -0.0153 64 HSO3- 0.10323E-18 -18.9862 0.99647E-19 -19.0015 0.96530E+00 -0.0153 65 HSO4- 0.50318E-08 -8.2983 0.48573E-08 -8.3136 0.96533E+00 -0.0153 Charge balance for all species = 0.3000E-15 Solid products produced: Mass = 0.000000 g Volume = 0.000000 cm3 Porosity: 100.0000% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0000000 g log =-100.0000 Original solution: 0.0000000 g Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000 Gas composition at saturation ( 0 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 600.0000 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5643E-09 1.0000 0.3099E-01 0.3099E-01 CO2,gas 0.5813E-11 1.0000 0.3193E-03 0.3193E-03 CH4,gas 0.3189E-37 1.0000 0.1752E-29 0.1752E-29 H2,gas 0.9373E-20 1.0000 0.5148E-12 0.5148E-12 H2S,gas 0.5476E-31 1.0000 0.3008E-23 0.3008E-23 S2,gas 0.2420E-55 1.0000 0.1329E-47 0.1329E-47 CO,gas 0.9304E-27 1.0000 0.5111E-19 0.5111E-19 SO3,gas 0.2740E-47 1.0000 0.1505E-39 0.1505E-39 O2,gas 0.1000E+01 1.0000 0.5493E+08 0.5493E+08 SO2,gas 0.1967E-30 1.0000 0.1081E-22 0.1081E-22 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -11.31 -4.50 -1.499 0.61336E+04 -3.496 3 CH4,gas 3.97 -26.79 -30.76 -7.689 0.41961E+05 -29.757 4 H2,gas 9.42 -3.87 -13.29 -7.593 0.18129E+05 -12.288 5 H2S,gas -6.90 -31.43 -24.52 -12.261 0.33455E+05 -23.522 6 S2,gas -6.24 -55.11 -48.88 -7.519 0.66681E+05 -47.876 7 CO,gas 5.11 -15.18 -20.29 -6.244 0.27683E+05 -19.292 8 SO3,gas 24.88 -15.95 -40.82 -10.206 0.55693E+05 -39.822 9 O2,gas 66.26 7.74 -58.52 -39.012 0.79835E+05 -57.518 10 SO2,gas 4.15 -19.82 -23.97 -6.391 0.32697E+05 -22.966 11 HCl,gas 7.30 -9.53 -16.84 -8.418 0.22968E+05 -16.835 12 fCO2,1bar20C -7.79 -11.31 -3.52 -1.174 0.48033E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67255E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0000000 g New total amount of reactant added: 0.0010000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 15 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2606891E-03 Osmotic coef. = 0.9915 True ionic strength = .2660937E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.10943E-08 -8.9609 0.10551E-08 -8.9767 0.96422E+00 -0.0158 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13302E-03 -3.8761 0.96410E+00 -0.0159 4 SO4-- 0.25473E-04 -4.5939 0.23224E-04 -4.6341 0.91172E+00 -0.0401 5 HCO3- 0.12429E-04 -4.9056 0.11982E-04 -4.9215 0.96411E+00 -0.0159 6 HS- 0.23925E-29 -29.6211 0.23066E-29 -29.6370 0.96410E+00 -0.0159 7 H4SiO4 0.63907E-05 -5.1945 0.63907E-05 -5.1945 0.10000E+01 0.0000 8 Ca++ 0.14519E-04 -4.8381 0.13236E-04 -4.8783 0.91163E+00 -0.0402 9 Mg++ 0.11355E-04 -4.9448 0.10351E-04 -4.9850 0.91158E+00 -0.0402 10 Fe++ 0.67392E-06 -6.1714 0.61434E-06 -6.2116 0.91159E+00 -0.0402 11 Na+ 0.16006E-03 -3.7957 0.15432E-03 -3.8116 0.96409E+00 -0.0159 12 HSiO3- 0.90690E-06 -6.0424 0.87434E-06 -6.0583 0.96410E+00 -0.0159 13 Ca(HSiO3)+ 0.12257E-09 -9.9116 0.11817E-09 -9.9275 0.96411E+00 -0.0159 14 Mg(HSiO3)+ 0.17045E-09 -9.7684 0.16434E-09 -9.7843 0.96411E+00 -0.0159 15 NaHSiO3,aq 0.91189E-08 -8.0401 0.91189E-08 -8.0401 0.10000E+01 0.0000 22 CO2,aq 0.27695E-07 -7.5576 0.27694E-07 -7.5576 0.99994E+00 0.0000 23 CO3-2 0.59031E-06 -6.2289 0.53818E-06 -6.2691 0.91170E+00 -0.0401 24 CaCO3,aq 0.15083E-07 -7.8215 0.15083E-07 -7.8215 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18280E-08 -8.7380 0.17624E-08 -8.7539 0.96411E+00 -0.0159 26 CaCl+ 0.92971E-09 -9.0317 0.89635E-09 -9.0475 0.96411E+00 -0.0159 27 CaCl2,aq 0.52874E-13 -13.2768 0.52874E-13 -13.2768 0.10000E+01 0.0000 28 CaOH+ 0.19060E-08 -8.7199 0.18376E-08 -8.7357 0.96411E+00 -0.0159 29 CaSO4,aq 0.39563E-07 -7.4027 0.39563E-07 -7.4027 0.10000E+01 0.0000 30 HCl,aq 0.27527E-13 -13.5602 0.27527E-13 -13.5602 0.10000E+01 0.0000 35 FeCl+ 0.58480E-10 -10.2330 0.56382E-10 -10.2489 0.96411E+00 -0.0159 38 FeO,aq 0.21785E-08 -8.6618 0.21785E-08 -8.6618 0.10000E+01 0.0000 39 FeOH+ 0.29385E-06 -6.5319 0.28330E-06 -6.5477 0.96411E+00 -0.0159 40 HFeO2- 0.34029E-08 -8.4682 0.32807E-08 -8.4840 0.96410E+00 -0.0159 41 FeO+ 0.21827E-09 -9.6610 0.21043E-09 -9.6769 0.96411E+00 -0.0159 42 FeOH+2 0.67458E-15 -15.1710 0.61495E-15 -15.2112 0.91161E+00 -0.0402 43 FeO2- 0.20791E-07 -7.6821 0.20045E-07 -7.6980 0.96410E+00 -0.0159 44 HFeO2,aq 0.84502E-07 -7.0731 0.84502E-07 -7.0731 0.10000E+01 0.0000 45 H2,aq 0.29193E-15 -15.5347 0.29191E-15 -15.5348 0.99994E+00 0.0000 46 MgCO3,aq 0.52907E-08 -8.2765 0.52907E-08 -8.2765 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.13939E-08 -8.8558 0.13439E-08 -8.8716 0.96411E+00 -0.0159 48 MgCl+ 0.10442E-08 -8.9812 0.10068E-08 -8.9971 0.96411E+00 -0.0159 49 MgOH+ 0.21104E-07 -7.6756 0.20347E-07 -7.6915 0.96411E+00 -0.0159 50 NaCl,aq 0.34209E-08 -8.4659 0.34209E-08 -8.4659 0.10000E+01 0.0000 51 NaOH,aq 0.91721E-09 -9.0375 0.91721E-09 -9.0375 0.10000E+01 0.0000 53 OH- 0.10025E-04 -4.9989 0.96650E-05 -5.0148 0.96409E+00 -0.0159 65 HSO4- 0.24034E-11 -11.6192 0.23172E-11 -11.6350 0.96413E+00 -0.0159 Charge balance for all species = 0.3001E-15 Solid products produced: Mass = 0.000000 g Volume = 0.000000 cm3 Porosity: 100.0000% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0010000 g log = -3.0000 Original solution: 0.0000000 g Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000 Gas composition at saturation ( 0 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 600.0000 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.3007E-09 1.0000 0.3099E-01 0.3099E-01 CO2,gas 0.7974E-14 1.0000 0.8219E-06 0.8219E-06 CH4,gas 0.1242E-40 1.0000 0.1280E-32 0.1280E-32 H2,gas 0.3646E-20 1.0000 0.3758E-12 0.3758E-12 H2S,gas 0.1894E-38 1.0000 0.1953E-30 0.1953E-30 S2,gas 0.1020E-69 1.0000 0.1051E-61 0.1051E-61 CO,gas 0.9317E-30 1.0000 0.9603E-22 0.9603E-22 SO3,gas 0.3338E-54 1.0000 0.3440E-46 0.3440E-46 O2,gas 0.1000E+01 1.0000 0.1031E+09 0.1031E+09 SO2,gas 0.1749E-37 1.0000 0.1803E-29 0.1803E-29 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 27.49 9.49 1.150 -0.12946E+05 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -13.90 -7.09 -2.362 0.96662E+04 -6.085 3 CH4,gas 3.97 -29.92 -33.89 -8.473 0.46239E+05 -32.893 4 H2,gas 9.42 -4.01 -13.43 -7.671 0.18316E+05 -12.425 5 H2S,gas -6.90 -38.61 -31.71 -15.855 0.43261E+05 -30.709 6 S2,gas -6.24 -69.21 -62.98 -9.689 0.85920E+05 -61.978 7 CO,gas 5.11 -17.90 -23.02 -7.082 0.31403E+05 -22.018 8 SO3,gas 24.88 -22.59 -47.46 -11.866 0.64754E+05 -46.463 9 O2,gas 66.26 8.01 -58.24 -38.830 0.79463E+05 -57.245 10 SO2,gas 4.15 -26.59 -30.74 -8.198 0.41944E+05 -29.744 11 HCl,gas 7.30 -12.85 -20.16 -10.078 0.27498E+05 -20.155 13 acmite 10.05 8.52 -1.53 -0.159 0.20852E+04 17 andradite 51.87 51.13 -0.74 -0.038 0.10049E+04 19 ankerite -0.28 -2.98 -2.70 -0.450 0.36856E+04 21 anthophyllite-Fe 43.97 40.64 -3.33 -0.090 0.45405E+04 22 aragonite 2.03 -0.82 -2.85 -0.951 0.38905E+04 23 brucite 16.44 12.97 -3.47 -0.694 0.47324E+04 24 calcite 1.87 -0.82 -2.69 -0.897 0.36733E+04 25 chrysotile 32.29 28.52 -3.78 -0.315 0.51512E+04 29 coesite -3.00 -5.19 -2.19 -0.731 0.29914E+04 31 cristobalite -3.11 -5.19 -2.08 -0.695 0.28426E+04 33 deerite 138.74 161.04 22.30 0.329 -0.30427E+05 36 hedenbergite 19.24 14.43 -4.81 -0.481 0.65660E+04 37 dolomite,ordered 3.05 -1.75 -4.80 -0.800 0.65485E+04 42 fayalite 19.91 18.29 -1.62 -0.232 0.22124E+04 43 ferrosilite 16.25 13.09 -3.15 -0.315 0.43004E+04 46 greenalite 22.57 24.84 2.27 0.189 -0.30907E+04 51 julgoldite 94.25 99.60 5.35 0.139 -0.72928E+04 54 lizardite 31.34 28.52 -2.83 -0.236 0.38566E+04 55 magnesite 2.40 -0.93 -3.33 -1.110 0.45435E+04 56 magnetite 28.64 39.23 10.59 0.865 -0.14450E+05 57 minnesotaite 15.83 14.45 -1.38 -0.081 0.18853E+04 59 magnesioferrite 36.36 40.46 4.10 0.334 -0.55886E+04 64 periclase-Fe 15.77 11.74 -4.03 -1.007 0.54961E+04 72 quartz -3.75 -5.19 -1.45 -0.482 0.19723E+04 74 riebeckite 29.23 31.49 2.26 0.062 -0.30881E+04 75 ringwoodite-Fe 21.53 18.29 -3.24 -0.463 0.44210E+04 77 siderite -1.76 -2.16 -0.40 -0.133 0.54410E+03 85 tridymite -3.25 -5.19 -1.94 -0.647 0.26462E+04 89 wadsleyite-Fe 21.89 18.29 -3.60 -0.515 0.49162E+04 94 akaganeite 10.87 13.75 2.87 0.622 -0.39220E+04 96 chalcedony -3.51 -5.19 -1.68 -0.560 0.22915E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67274E+04 106 ferrous-oxide 13.53 11.74 -1.79 -0.448 0.24455E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.911 0.37280E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 21 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2583617E-03 Osmotic coef. = 0.9915 True ionic strength = .2636370E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.12548E-08 -8.9014 0.12100E-08 -8.9172 0.96430E+00 -0.0158 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13303E-03 -3.8761 0.96418E+00 -0.0158 4 SO4-- 0.25353E-04 -4.5960 0.23123E-04 -4.6360 0.91203E+00 -0.0400 5 HCO3- 0.12500E-04 -4.9031 0.12052E-04 -4.9189 0.96419E+00 -0.0158 6 HS- 0.11844E-06 -6.9265 0.11420E-06 -6.9423 0.96418E+00 -0.0158 7 H4SiO4 0.64950E-05 -5.1874 0.64950E-05 -5.1874 0.10000E+01 0.0000 8 Ca++ 0.14521E-04 -4.8380 0.13242E-04 -4.8780 0.91194E+00 -0.0400 9 Mg++ 0.11358E-04 -4.9447 0.10358E-04 -4.9847 0.91189E+00 -0.0401 10 Fe++ 0.10775E-07 -7.9676 0.98256E-08 -8.0076 0.91190E+00 -0.0401 11 Na+ 0.16006E-03 -3.7957 0.15433E-03 -3.8116 0.96417E+00 -0.0158 12 HSiO3- 0.80364E-06 -6.0949 0.77486E-06 -6.1108 0.96418E+00 -0.0158 13 Ca(HSiO3)+ 0.10867E-09 -9.9639 0.10477E-09 -9.9797 0.96419E+00 -0.0158 14 Mg(HSiO3)+ 0.15114E-09 -9.8206 0.14573E-09 -9.8364 0.96419E+00 -0.0158 15 NaHSiO3,aq 0.80821E-08 -8.0925 0.80821E-08 -8.0925 0.10000E+01 0.0000 16 CH4,aq 0.76531E-13 -13.1162 0.76526E-13 -13.1162 0.99994E+00 0.0000 21 CO,aq 0.49096E-19 -19.3090 0.49096E-19 -19.3090 0.10000E+01 0.0000 22 CO2,aq 0.31945E-07 -7.4956 0.31943E-07 -7.4956 0.99994E+00 0.0000 23 CO3-2 0.51755E-06 -6.2860 0.47201E-06 -6.3260 0.91201E+00 -0.0400 24 CaCO3,aq 0.13235E-07 -7.8783 0.13235E-07 -7.8783 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18394E-08 -8.7353 0.17735E-08 -8.7512 0.96419E+00 -0.0158 26 CaCl+ 0.93017E-09 -9.0314 0.89687E-09 -9.0473 0.96419E+00 -0.0158 27 CaCl2,aq 0.52909E-13 -13.2765 0.52909E-13 -13.2765 0.10000E+01 0.0000 28 CaOH+ 0.16627E-08 -8.7792 0.16032E-08 -8.7950 0.96419E+00 -0.0158 29 CaSO4,aq 0.39410E-07 -7.4044 0.39410E-07 -7.4044 0.10000E+01 0.0000 30 HCl,aq 0.31571E-13 -13.5007 0.31571E-13 -13.5007 0.10000E+01 0.0000 35 FeCl+ 0.93532E-12 -12.0290 0.90183E-12 -12.0449 0.96419E+00 -0.0158 38 FeO,aq 0.26493E-10 -10.5769 0.26493E-10 -10.5769 0.10000E+01 0.0000 39 FeOH+ 0.40978E-08 -8.3875 0.39510E-08 -8.4033 0.96419E+00 -0.0158 40 HFeO2- 0.36082E-10 -10.4427 0.34789E-10 -10.4586 0.96418E+00 -0.0158 41 FeO+ 0.45058E-14 -14.3462 0.43445E-14 -14.3621 0.96419E+00 -0.0158 42 FeOH+2 0.15966E-19 -19.7968 0.14560E-19 -19.8368 0.91192E+00 -0.0400 43 FeO2- 0.32635E-12 -12.4863 0.31466E-12 -12.5022 0.96418E+00 -0.0158 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.13321E-09 -9.8755 0.13321E-09 -9.8755 0.99994E+00 0.0000 46 MgCO3,aq 0.46431E-08 -8.3332 0.46431E-08 -8.3332 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.14027E-08 -8.8530 0.13525E-08 -8.8689 0.96419E+00 -0.0158 48 MgCl+ 0.10449E-08 -8.9809 0.10075E-08 -8.9968 0.96419E+00 -0.0158 49 MgOH+ 0.18413E-07 -7.7349 0.17753E-07 -7.7507 0.96419E+00 -0.0158 50 NaCl,aq 0.34215E-08 -8.4658 0.34215E-08 -8.4658 0.10000E+01 0.0000 51 NaOH,aq 0.79987E-09 -9.0970 0.79987E-09 -9.0970 0.10000E+01 0.0000 53 OH- 0.87410E-05 -5.0584 0.84278E-05 -5.0743 0.96417E+00 -0.0158 56 H2S,aq 0.13370E-08 -8.8739 0.13370E-08 -8.8739 0.99994E+00 0.0000 57 S2-2 0.15510E-16 -16.8094 0.14145E-16 -16.8494 0.91201E+00 -0.0400 63 SO3-2 0.10333E-14 -14.9858 0.94252E-15 -15.0257 0.91218E+00 -0.0399 64 HSO3- 0.18753E-16 -16.7269 0.18081E-16 -16.7428 0.96418E+00 -0.0158 65 HSO4- 0.27440E-11 -11.5616 0.26458E-11 -11.5774 0.96421E+00 -0.0158 67 S2O3-2 0.20899E-15 -15.6799 0.19060E-15 -15.7199 0.91201E+00 -0.0400 Charge balance for all species = 0.2999E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1254821E-08 -.1007903E-04 -.1015894E-01 0.0000 2 H2O 0.1000000E+01 0.5550826E+02 0.9999866E+06 0.0000 3 Cl- 0.1379713E-03 0.1379767E-03 0.4891634E+01 5.0412 4 SO4-- 0.2535338E-04 0.2539276E-04 0.2439242E+01 13.1985 5 HCO3- 0.1249954E-04 0.1307016E-04 0.7974954E+00 3.9983 6 HS- 0.1184389E-06 0.1198091E-06 0.3962282E-02 1.9749 7 H4SiO4 0.6495026E-05 0.7307012E-05 0.7023084E+00 -5.1874 8 Ca++ 0.1452104E-04 0.1457822E-04 0.5842595E+00 12.9564 9 Mg++ 0.1135841E-04 0.1138407E-04 0.2767663E+00 12.8497 10 Fe++ 0.1077490E-07 0.1493801E-07 0.8342338E-03 9.8268 11 Na+ 0.1600645E-03 0.1600768E-03 0.3680092E+01 5.1057 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1207385E-04 -.1007891E-04 -.1994946E-05 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.1063971E-05 0.0000000E+00 3 Cl- 0.1379751E-03 0.1379751E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2552545E-04 0.2539245E-04 0.1329964E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1318871E-07 0.1198077E-06 -.1329964E-06 0.0000000E+00 7 H4SiO4 0.7306924E-05 0.7306924E-05 0.0000000E+00 0.0000000E+00 8 Ca++ 0.1457805E-04 0.1457805E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1138393E-04 0.1138393E-04 0.0000000E+00 0.0000000E+00 10 Fe++ 0.1078909E-05 0.1493783E-07 0.1063971E-05 0.0000000E+00 11 Na+ 0.1600749E-03 0.1600749E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0010000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.5320E-06 -6.274 0.8496E-04 -4.071 100.0 0.1610E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000085 g Volume = 0.000016 cm3 Porosity: 99.9984% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0010000 g log = -3.0000 Original solution: 999.9992902 g Original solution / Rock added: 999999.29 (Water/Rock Ratio), log = 6.0000 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0315 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9843E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.3006E-04 1.0005 0.9480E-06 0.9475E-06 CH4,gas 0.2030E-08 1.0008 0.6404E-10 0.6399E-10 H2,gas 0.5441E-05 1.0000 0.1715E-06 0.1715E-06 H2S,gas 0.3518E-06 0.9998 0.1109E-07 0.1109E-07 S2,gas 0.5163E-26 1.0000 0.1627E-27 0.1627E-27 CO,gas 0.1604E-14 1.0000 0.5055E-16 0.5055E-16 SO3,gas 0.1429E-44 1.0000 0.4505E-46 0.4505E-46 O2,gas 0.1570E-01 1.0000 0.4950E-03 0.4950E-03 SO2,gas 0.3418E-22 1.0000 0.1077E-23 0.1077E-23 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 69 pyrite -24.65 -23.55 1.11 0.260 -0.15082E+04 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -13.84 -7.02 -2.341 0.95816E+04 -6.023 3 CH4,gas 3.97 -7.23 -11.19 -2.798 0.15271E+05 -10.194 4 H2,gas 9.42 1.65 -7.77 -4.438 0.10595E+05 -6.766 5 H2S,gas -6.90 -15.86 -8.96 -4.478 0.12217E+05 -7.955 6 S2,gas -6.24 -35.02 -28.79 -4.429 0.39276E+05 -27.789 7 CO,gas 5.11 -12.18 -17.30 -5.322 0.23597E+05 -16.296 8 SO3,gas 24.88 -22.47 -47.35 -11.837 0.64594E+05 -46.346 9 O2,gas 66.26 -3.31 -69.56 -46.376 0.94904E+05 -68.563 10 SO2,gas 4.15 -20.82 -24.97 -6.658 0.34063E+05 -23.968 11 HCl,gas 7.30 -12.79 -20.10 -10.048 0.27417E+05 -20.096 19 ankerite -0.28 -4.89 -4.61 -0.769 0.62911E+04 22 aragonite 2.03 -0.88 -2.91 -0.969 0.39680E+04 23 brucite 16.44 12.85 -3.59 -0.717 0.48943E+04 24 calcite 1.87 -0.88 -2.75 -0.916 0.37507E+04 25 chrysotile 32.29 28.17 -4.12 -0.343 0.56179E+04 29 coesite -3.00 -5.19 -2.19 -0.729 0.29818E+04 31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28330E+04 37 dolomite,ordered 3.05 -1.87 -4.91 -0.819 0.67033E+04 46 greenalite 22.57 19.11 -3.47 -0.289 0.47281E+04 54 lizardite 31.34 28.17 -3.17 -0.264 0.43232E+04 55 magnesite 2.40 -0.99 -3.39 -1.129 0.46208E+04 56 magnetite 28.64 27.83 -0.81 -0.066 0.11085E+04 70 pyrrhotite -3.74 -6.03 -2.29 -0.763 0.31229E+04 71 pyrrhotiteFe0.875 -6.07 -7.47 -1.40 -0.515 0.19105E+04 72 quartz -3.75 -5.19 -1.44 -0.480 0.19627E+04 77 siderite -1.76 -4.01 -2.25 -0.751 0.30722E+04 85 tridymite -3.25 -5.19 -1.93 -0.644 0.26366E+04 88 troilite-low -4.00 -6.03 -2.03 -0.676 0.27669E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.19 -1.67 -0.558 0.22819E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67297E+04 106 ferrous-oxide 13.53 9.83 -3.71 -0.927 0.50582E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.909 0.37184E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2582999E-03 Osmotic coef. = 0.9915 True ionic strength = .2636284E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.12429E-08 -8.9055 0.11986E-08 -8.9213 0.96430E+00 -0.0158 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13303E-03 -3.8761 0.96418E+00 -0.0158 4 SO4-- 0.25347E-04 -4.5961 0.23117E-04 -4.6361 0.91203E+00 -0.0400 5 HCO3- 0.12495E-04 -4.9033 0.12048E-04 -4.9191 0.96419E+00 -0.0158 6 HS- 0.30803E-07 -7.5114 0.29699E-07 -7.5273 0.96418E+00 -0.0158 7 H4SiO4 0.64881E-05 -5.1879 0.64881E-05 -5.1879 0.10000E+01 0.0000 8 Ca++ 0.14521E-04 -4.8380 0.13242E-04 -4.8780 0.91194E+00 -0.0400 9 Mg++ 0.11358E-04 -4.9447 0.10357E-04 -4.9847 0.91189E+00 -0.0401 10 Fe++ 0.89448E-08 -8.0484 0.81568E-08 -8.0885 0.91190E+00 -0.0401 11 Na+ 0.16006E-03 -3.7957 0.15433E-03 -3.8116 0.96417E+00 -0.0158 12 HSiO3- 0.81046E-06 -6.0913 0.78143E-06 -6.1071 0.96418E+00 -0.0158 13 Ca(HSiO3)+ 0.10959E-09 -9.9602 0.10566E-09 -9.9761 0.96419E+00 -0.0158 14 Mg(HSiO3)+ 0.15242E-09 -9.8170 0.14696E-09 -9.8328 0.96419E+00 -0.0158 15 NaHSiO3,aq 0.81507E-08 -8.0888 0.81507E-08 -8.0888 0.10000E+01 0.0000 16 CH4,aq 0.19901E-13 -13.7011 0.19900E-13 -13.7012 0.99994E+00 0.0000 21 CO,aq 0.34801E-19 -19.4584 0.34801E-19 -19.4584 0.10000E+01 0.0000 22 CO2,aq 0.31631E-07 -7.4999 0.31630E-07 -7.4999 0.99994E+00 0.0000 23 CO3-2 0.52230E-06 -6.2821 0.47634E-06 -6.3221 0.91201E+00 -0.0400 24 CaCO3,aq 0.13357E-07 -7.8743 0.13357E-07 -7.8743 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18387E-08 -8.7355 0.17729E-08 -8.7513 0.96419E+00 -0.0158 26 CaCl+ 0.93016E-09 -9.0314 0.89686E-09 -9.0473 0.96419E+00 -0.0158 27 CaCl2,aq 0.52908E-13 -13.2765 0.52908E-13 -13.2765 0.10000E+01 0.0000 28 CaOH+ 0.16786E-08 -8.7751 0.16185E-08 -8.7909 0.96419E+00 -0.0158 29 CaSO4,aq 0.39400E-07 -7.4045 0.39400E-07 -7.4045 0.10000E+01 0.0000 30 HCl,aq 0.31272E-13 -13.5048 0.31272E-13 -13.5048 0.10000E+01 0.0000 35 FeCl+ 0.77646E-12 -12.1099 0.74866E-12 -12.1257 0.96419E+00 -0.0158 38 FeO,aq 0.22415E-10 -10.6495 0.22415E-10 -10.6495 0.10000E+01 0.0000 39 FeOH+ 0.34343E-08 -8.4642 0.33113E-08 -8.4800 0.96419E+00 -0.0158 40 HFeO2- 0.30820E-10 -10.5112 0.29716E-10 -10.5270 0.96418E+00 -0.0158 41 FeO+ 0.44632E-14 -14.3504 0.43034E-14 -14.3662 0.96419E+00 -0.0158 42 FeOH+2 0.15665E-19 -19.8051 0.14286E-19 -19.8451 0.91192E+00 -0.0400 43 FeO2- 0.32947E-12 -12.4822 0.31766E-12 -12.4980 0.96418E+00 -0.0158 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.95363E-10 -10.0206 0.95357E-10 -10.0206 0.99994E+00 0.0000 46 MgCO3,aq 0.46857E-08 -8.3292 0.46857E-08 -8.3292 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.14022E-08 -8.8532 0.13520E-08 -8.8690 0.96419E+00 -0.0158 48 MgCl+ 0.10449E-08 -8.9809 0.10075E-08 -8.9968 0.96419E+00 -0.0158 49 MgOH+ 0.18588E-07 -7.7308 0.17923E-07 -7.7466 0.96419E+00 -0.0158 50 NaCl,aq 0.34215E-08 -8.4658 0.34215E-08 -8.4658 0.10000E+01 0.0000 51 NaOH,aq 0.80751E-09 -9.0929 0.80751E-09 -9.0929 0.10000E+01 0.0000 53 OH- 0.88245E-05 -5.0543 0.85083E-05 -5.0702 0.96417E+00 -0.0158 56 H2S,aq 0.34444E-09 -9.4629 0.34442E-09 -9.4629 0.99994E+00 0.0000 57 S2-2 0.14654E-17 -17.8340 0.13365E-17 -17.8740 0.91201E+00 -0.0400 63 SO3-2 0.73949E-15 -15.1311 0.67456E-15 -15.1710 0.91219E+00 -0.0399 64 HSO3- 0.13294E-16 -16.8763 0.12818E-16 -16.8922 0.96418E+00 -0.0158 65 HSO4- 0.27173E-11 -11.5659 0.26201E-11 -11.5817 0.96421E+00 -0.0158 67 S2O3-2 0.53826E-16 -16.2690 0.49089E-16 -16.3090 0.91201E+00 -0.0400 Charge balance for all species = 0.3000E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1242947E-08 -.1017514E-04 -.1025582E-01 0.0000 2 H2O 0.1000000E+01 0.5550826E+02 0.9999866E+06 0.0000 3 Cl- 0.1379713E-03 0.1379767E-03 0.4891634E+01 5.0453 4 SO4-- 0.2534714E-04 0.2538652E-04 0.2438642E+01 13.2066 5 HCO3- 0.1249494E-04 0.1307016E-04 0.7974954E+00 4.0022 6 HS- 0.3080251E-07 0.3117058E-07 0.1030862E-02 1.3941 7 H4SiO4 0.6488139E-05 0.7307012E-05 0.7023084E+00 -5.1879 8 Ca++ 0.1452091E-04 0.1457822E-04 0.5842595E+00 12.9646 9 Mg++ 0.1135819E-04 0.1138407E-04 0.2767663E+00 12.8579 10 Fe++ 0.8944803E-08 0.1243492E-07 0.6944454E-03 9.7542 11 Na+ 0.1600644E-03 0.1600768E-03 0.3680092E+01 5.1098 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1207385E-04 -.1017502E-04 -.1898829E-05 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.9715938E-06 0.0000000E+00 3 Cl- 0.1379751E-03 0.1379751E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2552545E-04 0.2538621E-04 0.1392393E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1318871E-07 0.3117020E-07 -.4435892E-07 0.0000000E+00 7 H4SiO4 0.7306924E-05 0.7306924E-05 0.0000000E+00 0.0000000E+00 8 Ca++ 0.1457805E-04 0.1457805E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1138393E-04 0.1138393E-04 0.0000000E+00 0.0000000E+00 10 Fe++ 0.1078909E-05 0.1243478E-07 0.1066474E-05 0.0000000E+00 11 Na+ 0.1600749E-03 0.1600749E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0010000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.5095E-06 -6.293 0.8137E-04 -4.090 93.46 0.1542E-04 pyrite 0.4744E-07 -7.324 0.5692E-05 -5.245 6.538 0.1136E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000087 g Volume = 0.000017 cm3 Porosity: 99.9983% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0010000 g log = -3.0000 Original solution: 999.9992902 g Original solution / Rock added: 999999.29 (Water/Rock Ratio), log = 6.0000 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0320 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9698E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.2933E-04 1.0005 0.9387E-06 0.9382E-06 CH4,gas 0.5201E-09 1.0008 0.1665E-10 0.1664E-10 H2,gas 0.3837E-05 1.0000 0.1228E-06 0.1228E-06 H2S,gas 0.8929E-07 0.9998 0.2856E-08 0.2856E-08 S2,gas 0.6588E-27 1.0000 0.2107E-28 0.2107E-28 CO,gas 0.1120E-14 1.0000 0.3583E-16 0.3583E-16 SO3,gas 0.1381E-44 1.0000 0.4419E-46 0.4419E-46 O2,gas 0.3019E-01 1.0000 0.9659E-03 0.9659E-03 SO2,gas 0.2365E-22 1.0000 0.7566E-24 0.7566E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -13.84 -7.03 -2.342 0.95875E+04 -6.027 3 CH4,gas 3.97 -7.81 -11.78 -2.945 0.16069E+05 -10.779 4 H2,gas 9.42 1.51 -7.91 -4.521 0.10793E+05 -6.911 5 H2S,gas -6.90 -16.45 -9.54 -4.772 0.13021E+05 -8.544 6 S2,gas -6.24 -35.91 -29.68 -4.566 0.40487E+05 -28.676 7 CO,gas 5.11 -12.33 -17.45 -5.368 0.23801E+05 -16.446 8 SO3,gas 24.88 -22.48 -47.35 -11.839 0.64605E+05 -46.355 9 O2,gas 66.26 -3.02 -69.27 -46.182 0.94508E+05 -68.273 10 SO2,gas 4.15 -20.97 -25.12 -6.699 0.34272E+05 -24.121 11 HCl,gas 7.30 -12.80 -20.10 -10.050 0.27422E+05 -20.100 19 ankerite -0.28 -4.96 -4.68 -0.781 0.63906E+04 22 aragonite 2.03 -0.88 -2.90 -0.968 0.39626E+04 23 brucite 16.44 12.86 -3.58 -0.716 0.48831E+04 24 calcite 1.87 -0.88 -2.75 -0.915 0.37453E+04 25 chrysotile 32.29 28.20 -4.09 -0.341 0.55854E+04 29 coesite -3.00 -5.19 -2.19 -0.729 0.29825E+04 31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28337E+04 37 dolomite,ordered 3.05 -1.86 -4.91 -0.818 0.66925E+04 46 greenalite 22.57 18.89 -3.68 -0.307 0.50264E+04 54 lizardite 31.34 28.20 -3.15 -0.262 0.42907E+04 55 magnesite 2.40 -0.98 -3.38 -1.128 0.46154E+04 56 magnetite 28.64 27.76 -0.89 -0.072 0.12075E+04 70 pyrrhotite -3.74 -6.69 -2.95 -0.984 0.40256E+04 71 pyrrhotiteFe0.875 -6.07 -8.10 -2.03 -0.748 0.27762E+04 72 quartz -3.75 -5.19 -1.44 -0.480 0.19633E+04 77 siderite -1.76 -4.09 -2.33 -0.776 0.31770E+04 85 tridymite -3.25 -5.19 -1.93 -0.644 0.26372E+04 88 troilite-low -4.00 -6.69 -2.69 -0.897 0.36695E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.19 -1.67 -0.558 0.22825E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67299E+04 106 ferrous-oxide 13.53 9.75 -3.78 -0.945 0.51572E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.909 0.37191E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0010000 g New total amount of reactant added: 0.0020000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0020000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2810701E-03 Osmotic coef. = 0.9909 True ionic strength = .2985591E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.39989E-09 -9.3981 0.38518E-09 -9.4143 0.96320E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13287E-03 -3.8766 0.96305E+00 -0.0164 4 SO4-- 0.25230E-04 -4.5981 0.22904E-04 -4.6401 0.90781E+00 -0.0420 5 HCO3- 0.11492E-04 -4.9396 0.11067E-04 -4.9560 0.96307E+00 -0.0163 6 HS- 0.11171E-06 -6.9519 0.10759E-06 -6.9682 0.96305E+00 -0.0163 7 H4SiO4 0.10489E-04 -4.9793 0.10489E-04 -4.9793 0.10000E+01 0.0000 8 Ca++ 0.14600E-04 -4.8357 0.13252E-04 -4.8777 0.90771E+00 -0.0421 9 Mg++ 0.22621E-04 -4.6455 0.20532E-04 -4.6876 0.90765E+00 -0.0421 10 Fe++ 0.12577E-08 -8.9004 0.11416E-08 -8.9425 0.90767E+00 -0.0421 11 Na+ 0.16003E-03 -3.7958 0.15412E-03 -3.8121 0.96305E+00 -0.0164 12 HSiO3- 0.40819E-05 -5.3891 0.39311E-05 -5.4055 0.96305E+00 -0.0164 13 Ca(HSiO3)+ 0.55235E-09 -9.2578 0.53195E-09 -9.2741 0.96307E+00 -0.0163 14 Mg(HSiO3)+ 0.15218E-08 -8.8176 0.14656E-08 -8.8340 0.96307E+00 -0.0163 15 NaHSiO3,aq 0.40948E-07 -7.3878 0.40948E-07 -7.3878 0.10000E+01 0.0000 16 CH4,aq 0.66845E-13 -13.1749 0.66840E-13 -13.1750 0.99993E+00 0.0000 21 CO,aq 0.18869E-19 -19.7243 0.18869E-19 -19.7243 0.10000E+01 0.0000 22 CO2,aq 0.93382E-08 -8.0297 0.93375E-08 -8.0298 0.99993E+00 0.0000 23 CO3-2 0.15000E-05 -5.8239 0.13617E-05 -5.8659 0.90778E+00 -0.0420 24 CaCO3,aq 0.38210E-07 -7.4178 0.38210E-07 -7.4178 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.16923E-08 -8.7715 0.16299E-08 -8.7879 0.96307E+00 -0.0163 26 CaCl+ 0.93086E-09 -9.0311 0.89648E-09 -9.0475 0.96307E+00 -0.0163 27 CaCl2,aq 0.52824E-13 -13.2772 0.52824E-13 -13.2772 0.10000E+01 0.0000 28 CaOH+ 0.52334E-08 -8.2812 0.50401E-08 -8.2976 0.96307E+00 -0.0163 29 CaSO4,aq 0.39065E-07 -7.4082 0.39065E-07 -7.4082 0.10000E+01 0.0000 30 HCl,aq 0.10038E-13 -13.9984 0.10038E-13 -13.9984 0.10000E+01 0.0000 35 FeCl+ 0.10867E-12 -12.9639 0.10466E-12 -12.9802 0.96307E+00 -0.0163 38 FeO,aq 0.30378E-10 -10.5174 0.30378E-10 -10.5174 0.10000E+01 0.0000 39 FeOH+ 0.14974E-08 -8.8247 0.14421E-08 -8.8410 0.96307E+00 -0.0163 40 HFeO2- 0.13012E-09 -9.8856 0.12532E-09 -9.9020 0.96305E+00 -0.0164 41 FeO+ 0.14360E-14 -14.8429 0.13829E-14 -14.8592 0.96307E+00 -0.0163 43 FeO2- 0.10264E-11 -11.9887 0.98850E-12 -12.0050 0.96305E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17514E-09 -9.7566 0.17513E-09 -9.7566 0.99993E+00 0.0000 46 MgCO3,aq 0.26552E-07 -7.5759 0.26552E-07 -7.5759 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.25564E-08 -8.5924 0.24620E-08 -8.6087 0.96307E+00 -0.0163 48 MgCl+ 0.20713E-08 -8.6838 0.19948E-08 -8.7001 0.96307E+00 -0.0163 49 MgOH+ 0.11480E-06 -6.9401 0.11056E-06 -6.9564 0.96307E+00 -0.0163 50 NaCl,aq 0.34128E-08 -8.4669 0.34128E-08 -8.4669 0.10000E+01 0.0000 51 NaOH,aq 0.25094E-08 -8.6004 0.25094E-08 -8.6004 0.10000E+01 0.0000 53 OH- 0.27492E-04 -4.5608 0.26476E-04 -4.5772 0.96304E+00 -0.0164 56 H2S,aq 0.40097E-09 -9.3969 0.40095E-09 -9.3969 0.99993E+00 0.0000 57 S2-2 0.10519E-16 -16.9780 0.95491E-17 -17.0200 0.90778E+00 -0.0420 63 SO3-2 0.13518E-14 -14.8691 0.12274E-14 -14.9110 0.90798E+00 -0.0419 64 HSO3- 0.77828E-17 -17.1089 0.74952E-17 -17.1252 0.96305E+00 -0.0164 65 HSO4- 0.86618E-12 -12.0624 0.83421E-12 -12.0787 0.96309E+00 -0.0163 67 S2O3-2 0.62370E-16 -16.2050 0.56618E-16 -16.2470 0.90778E+00 -0.0420 Charge balance for all species = 0.3040E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3998945E-09 -.3329595E-04 -.3355990E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999857E+06 0.0000 3 Cl- 0.1379713E-03 0.1379777E-03 0.4891662E+01 5.5378 4 SO4-- 0.2522964E-04 0.2526866E-04 0.2427317E+01 14.1886 5 HCO3- 0.1149180E-04 0.1307016E-04 0.7974947E+00 4.4584 6 HS- 0.1117130E-06 0.1121575E-06 0.3709226E-02 2.4461 7 H4SiO4 0.1048909E-04 0.1461403E-04 0.1404616E+01 -4.9793 8 Ca++ 0.1459954E-04 0.1468522E-04 0.5885469E+00 13.9510 9 Mg++ 0.2262064E-04 0.2276814E-04 0.5535320E+00 14.1411 10 Fe++ 0.1257723E-08 0.2918281E-08 0.1629752E-03 9.8862 11 Na+ 0.1600339E-03 0.1600807E-03 0.3680178E+01 5.6022 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3718770E-04 -.3329554E-04 -.3892164E-05 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.2015349E-05 0.0000000E+00 3 Cl- 0.1379760E-03 0.1379760E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2554643E-04 0.2526835E-04 0.2780844E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2637743E-07 0.1121561E-06 -.1385335E-06 0.0000000E+00 7 H4SiO4 0.1461385E-04 0.1461385E-04 0.0000000E+00 0.0000000E+00 8 Ca++ 0.1468504E-04 0.1468504E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2276786E-04 0.2276786E-04 0.0000000E+00 0.0000000E+00 10 Fe++ 0.2157818E-05 0.2918245E-08 0.2154900E-05 0.0000000E+00 11 Na+ 0.1600788E-03 0.1600788E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8470E-21 Mass of aqueous solution: 0.100000E+04 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0020000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1043E-05 -5.982 0.1665E-03 -3.779 95.21 0.3156E-04 pyrite 0.6978E-07 -7.156 0.8372E-05 -5.077 4.787 0.1670E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000175 g Volume = 0.000033 cm3 Porosity: 99.9967% V(tot) - V(min): 0.10008E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0020000 g log = -2.6990 Original solution: 999.9992902 g Original solution / Rock added: 499999.65 (Water/Rock Ratio), log = 5.6990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9908E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8846E-05 1.0005 0.2771E-06 0.2770E-06 CH4,gas 0.1785E-08 1.0008 0.5593E-10 0.5589E-10 H2,gas 0.7201E-05 1.0000 0.2255E-06 0.2255E-06 H2S,gas 0.1062E-06 0.9998 0.3325E-08 0.3325E-08 S2,gas 0.2704E-27 1.0000 0.8467E-29 0.8467E-29 CO,gas 0.6205E-15 1.0000 0.1943E-16 0.1943E-16 SO3,gas 0.1444E-45 1.0000 0.4521E-47 0.4521E-47 O2,gas 0.9146E-02 1.0000 0.2864E-03 0.2864E-03 SO2,gas 0.4541E-23 1.0000 0.1422E-24 0.1422E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 54 lizardite 31.34 32.46 1.12 0.093 -0.15304E+04 46 greenalite 22.57 19.70 -2.87 -0.239 0.39169E+04 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.37 -7.56 -2.519 0.10310E+05 -6.557 3 CH4,gas 3.97 -7.28 -11.25 -2.813 0.15351E+05 -10.252 4 H2,gas 9.42 1.77 -7.65 -4.370 0.10433E+05 -6.647 5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12931E+05 -8.478 6 S2,gas -6.24 -36.31 -30.07 -4.627 0.41027E+05 -29.072 7 CO,gas 5.11 -12.60 -17.71 -5.450 0.24164E+05 -16.712 8 SO3,gas 24.88 -23.47 -48.34 -12.086 0.65956E+05 -47.345 9 O2,gas 66.26 -3.54 -69.80 -46.534 0.95229E+05 -68.801 10 SO2,gas 4.15 -21.70 -25.85 -6.893 0.35263E+05 -24.847 11 HCl,gas 7.30 -13.29 -20.59 -10.297 0.28096E+05 -20.594 19 ankerite -0.28 -4.90 -4.63 -0.771 0.63106E+04 22 aragonite 2.03 -0.42 -2.45 -0.816 0.33398E+04 23 brucite 16.44 14.14 -2.30 -0.459 0.31325E+04 24 calcite 1.87 -0.42 -2.29 -0.763 0.31225E+04 25 chrysotile 32.29 32.46 0.17 0.014 -0.23576E+03 27 chlorite-Al-free 63.75 64.93 1.18 0.049 -0.16151E+04 29 coesite -3.00 -4.98 -1.98 -0.659 0.26978E+04 31 cristobalite -3.11 -4.98 -1.87 -0.623 0.25490E+04 35 diopside 21.68 18.13 -3.55 -0.355 0.48382E+04 37 dolomite,ordered 3.05 -0.65 -3.70 -0.616 0.50420E+04 55 magnesite 2.40 -0.23 -2.63 -0.877 0.35877E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10274E+04 59 magnesioferrite 36.36 32.14 -4.22 -0.345 0.57576E+04 70 pyrrhotite -3.74 -6.50 -2.75 -0.918 0.37554E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.694 0.25732E+04 72 quartz -3.75 -4.98 -1.23 -0.410 0.16787E+04 77 siderite -1.76 -4.48 -2.73 -0.909 0.37198E+04 81 talc 23.39 22.51 -0.89 -0.052 0.12116E+04 85 tridymite -3.25 -4.98 -1.72 -0.575 0.23526E+04 88 troilite-low -4.00 -6.50 -2.49 -0.831 0.33994E+04 92 wollastonite 13.43 8.97 -4.46 -0.892 0.60844E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -4.98 -1.46 -0.488 0.19979E+04 97 sepiolite 31.53 26.69 -4.84 -0.255 0.66081E+04 100 gypsum -4.58 -9.52 -4.94 -1.234 0.67349E+04 103 tobermorite 11.34 6.64 -4.70 -1.281 0.64072E+04 105 dolomite,disordered 4.07 -0.65 -4.72 -0.786 0.64332E+04 106 ferrous-oxide 13.53 9.89 -3.65 -0.912 0.49771E+04 110 silica-amorphous -2.46 -4.98 -2.52 -0.839 0.34345E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0020000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2724032E-03 Osmotic coef. = 0.9911 True ionic strength = .2853786E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.53101E-09 -9.2749 0.51168E-09 -9.2910 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162 4 SO4-- 0.25244E-04 -4.5978 0.22956E-04 -4.6391 0.90937E+00 -0.0413 5 HCO3- 0.11845E-04 -4.9265 0.11412E-04 -4.9426 0.96348E+00 -0.0162 6 HS- 0.80922E-07 -7.0919 0.77965E-07 -7.1081 0.96347E+00 -0.0162 7 H4SiO4 0.89793E-05 -5.0468 0.89793E-05 -5.0468 0.10000E+01 0.0000 8 Ca++ 0.14609E-04 -4.8354 0.13284E-04 -4.8767 0.90927E+00 -0.0413 9 Mg++ 0.18335E-04 -4.7367 0.16671E-04 -4.7781 0.90922E+00 -0.0413 10 Fe++ 0.20535E-08 -8.6875 0.18671E-08 -8.7288 0.90923E+00 -0.0413 11 Na+ 0.16005E-03 -3.7957 0.15420E-03 -3.8119 0.96346E+00 -0.0162 12 HSiO3- 0.26293E-05 -5.5802 0.25333E-05 -5.5963 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.35664E-09 -9.4478 0.34361E-09 -9.4639 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.79589E-09 -9.0991 0.76683E-09 -9.1153 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.26401E-07 -7.5784 0.26401E-07 -7.5784 0.10000E+01 0.0000 16 CH4,aq 0.49836E-13 -13.3025 0.49833E-13 -13.3025 0.99994E+00 0.0000 21 CO,aq 0.22200E-19 -19.6536 0.22200E-19 -19.6536 0.10000E+01 0.0000 22 CO2,aq 0.12792E-07 -7.8931 0.12791E-07 -7.8931 0.99994E+00 0.0000 23 CO3-2 0.11623E-05 -5.9347 0.10570E-05 -5.9759 0.90934E+00 -0.0413 24 CaCO3,aq 0.29730E-07 -7.5268 0.29730E-07 -7.5268 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17485E-08 -8.7573 0.16846E-08 -8.7735 0.96349E+00 -0.0162 26 CaCl+ 0.93308E-09 -9.0301 0.89901E-09 -9.0462 0.96349E+00 -0.0162 27 CaCl2,aq 0.52997E-13 -13.2758 0.52997E-13 -13.2758 0.10000E+01 0.0000 28 CaOH+ 0.39472E-08 -8.4037 0.38031E-08 -8.4199 0.96349E+00 -0.0162 29 CaSO4,aq 0.39248E-07 -7.4062 0.39248E-07 -7.4062 0.10000E+01 0.0000 30 HCl,aq 0.13340E-13 -13.8748 0.13340E-13 -13.8748 0.10000E+01 0.0000 35 FeCl+ 0.17773E-12 -12.7502 0.17124E-12 -12.7664 0.96349E+00 -0.0162 38 FeO,aq 0.28153E-10 -10.5505 0.28153E-10 -10.5505 0.10000E+01 0.0000 39 FeOH+ 0.18428E-08 -8.7345 0.17755E-08 -8.7507 0.96349E+00 -0.0162 40 HFeO2- 0.90741E-10 -10.0422 0.87426E-10 -10.0584 0.96347E+00 -0.0162 41 FeO+ 0.19068E-14 -14.7197 0.18371E-14 -14.7359 0.96349E+00 -0.0162 43 FeO2- 0.77232E-12 -12.1122 0.74411E-12 -12.1284 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15043E-09 -9.8227 0.15042E-09 -9.8227 0.99994E+00 0.0000 46 MgCO3,aq 0.16734E-07 -7.7764 0.16734E-07 -7.7764 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21394E-08 -8.6697 0.20613E-08 -8.6859 0.96349E+00 -0.0162 48 MgCl+ 0.16818E-08 -8.7742 0.16204E-08 -8.7904 0.96349E+00 -0.0162 49 MgOH+ 0.70133E-07 -7.1541 0.67572E-07 -7.1702 0.96349E+00 -0.0162 50 NaCl,aq 0.34161E-08 -8.4665 0.34161E-08 -8.4665 0.10000E+01 0.0000 51 NaOH,aq 0.18900E-08 -8.7235 0.18900E-08 -8.7235 0.10000E+01 0.0000 53 OH- 0.20686E-04 -4.6843 0.19930E-04 -4.7005 0.96346E+00 -0.0162 56 H2S,aq 0.38601E-09 -9.4134 0.38599E-09 -9.4134 0.99994E+00 0.0000 57 S2-2 0.64206E-17 -17.1924 0.58385E-17 -17.2337 0.90934E+00 -0.0413 63 SO3-2 0.11618E-14 -14.9349 0.10567E-14 -14.9761 0.90953E+00 -0.0412 64 HSO3- 0.88969E-17 -17.0508 0.85719E-17 -17.0669 0.96347E+00 -0.0162 65 HSO4- 0.11528E-11 -11.9382 0.11107E-11 -11.9544 0.96350E+00 -0.0161 67 S2O3-2 0.60078E-16 -16.2213 0.54631E-16 -16.2626 0.90934E+00 -0.0413 Charge balance for all species = 0.3010E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5310077E-09 -.2461610E-04 -.2481126E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000 3 Cl- 0.1379717E-03 0.1379777E-03 0.4891664E+01 5.4146 4 SO4-- 0.2524422E-04 0.2528344E-04 0.2428738E+01 13.9429 5 HCO3- 0.1184468E-04 0.1307016E-04 0.7974950E+00 4.3484 6 HS- 0.8092156E-07 0.8134495E-07 0.2690208E-02 2.1829 7 H4SiO4 0.8979302E-05 0.1163616E-04 0.1118401E+01 -5.0468 8 Ca++ 0.1460926E-04 0.1468522E-04 0.5885472E+00 13.7053 9 Mg++ 0.1833501E-04 0.1842649E-04 0.4479794E+00 13.8039 10 Fe++ 0.2053497E-08 0.4017618E-08 0.2243692E-03 9.8532 11 Na+ 0.1600490E-03 0.1600807E-03 0.3680179E+01 5.4791 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3718770E-04 -.2461580E-04 -.1257190E-04 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.3361979E-05 0.0000000E+00 3 Cl- 0.1379760E-03 0.1379760E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2554643E-04 0.2528313E-04 0.2633049E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2637743E-07 0.8134395E-07 -.1077214E-06 0.0000000E+00 7 H4SiO4 0.1461385E-04 0.1163602E-04 0.2977831E-05 0.0000000E+00 8 Ca++ 0.1468504E-04 0.1468504E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2276786E-04 0.1842626E-04 0.4341594E-05 0.0000000E+00 10 Fe++ 0.2157818E-05 0.4017568E-08 0.2153800E-05 0.0000000E+00 11 Na+ 0.1600788E-03 0.1600788E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1694E-20 Mass of aqueous solution: 0.100000E+04 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0020000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.9754E-06 -6.011 0.1558E-03 -3.807 26.78 0.2953E-04 pyrite 0.7779E-07 -7.109 0.9333E-05 -5.030 1.605 0.1862E-05 lizardite 0.1447E-05 -5.839 0.4010E-03 -3.397 68.95 0.1541E-03 greenalite 0.4172E-07 -7.380 0.1551E-04 -4.809 2.666 0.4998E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9720E+00 0.9720E+00 1.0000 -0.012 greenalite 0.2802E-01 0.2802E-01 1.0000 -1.553 Solid products produced: Mass = 0.000582 g Volume = 0.000190 cm3 Porosity: 99.9810% V(tot) - V(min): 0.10006E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0020000 g log = -2.6990 Original solution: 999.9992902 g Original solution / Rock added: 499999.65 (Water/Rock Ratio), log = 5.6990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9876E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1208E-04 1.0005 0.3796E-06 0.3794E-06 CH4,gas 0.1326E-08 1.0008 0.4170E-10 0.4167E-10 H2,gas 0.6165E-05 1.0000 0.1937E-06 0.1937E-06 H2S,gas 0.1019E-06 0.9998 0.3201E-08 0.3201E-08 S2,gas 0.3386E-27 1.0000 0.1064E-28 0.1064E-28 CO,gas 0.7276E-15 1.0000 0.2286E-16 0.2286E-16 SO3,gas 0.2546E-45 1.0000 0.7997E-47 0.7997E-47 O2,gas 0.1236E-01 1.0000 0.3882E-03 0.3882E-03 SO2,gas 0.6876E-23 1.0000 0.2160E-24 0.2160E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 49 hematite 18.00 18.00 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+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 -14.23 -7.42 -2.474 0.10124E+05 -6.421 3 CH4,gas 3.97 -7.41 -11.38 -2.845 0.15525E+05 -10.380 4 H2,gas 9.42 1.71 -7.71 -4.407 0.10523E+05 -6.713 5 H2S,gas -6.90 -16.40 -9.49 -4.747 0.12954E+05 -8.495 6 S2,gas -6.24 -36.21 -29.97 -4.611 0.40892E+05 -28.973 7 CO,gas 5.11 -12.53 -17.64 -5.428 0.24067E+05 -16.641 8 SO3,gas 24.88 -23.22 -48.10 -12.024 0.65618E+05 -47.097 9 O2,gas 66.26 -3.41 -69.67 -46.446 0.95048E+05 -68.669 10 SO2,gas 4.15 -21.52 -25.67 -6.844 0.35015E+05 -24.666 11 HCl,gas 7.30 -13.17 -20.47 -10.235 0.27927E+05 -20.470 19 ankerite -0.28 -4.91 -4.63 -0.772 0.63179E+04 22 aragonite 2.03 -0.53 -2.56 -0.852 0.34885E+04 23 brucite 16.44 13.80 -2.63 -0.527 0.35924E+04 24 calcite 1.87 -0.53 -2.40 -0.799 0.32712E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13283E+04 27 chlorite-Al-free 63.75 62.64 -1.11 -0.046 0.15131E+04 29 coesite -3.00 -5.05 -2.04 -0.682 0.27899E+04 31 cristobalite -3.11 -5.05 -1.94 -0.645 0.26411E+04 35 diopside 21.68 17.42 -4.26 -0.426 0.58175E+04 37 dolomite,ordered 3.05 -0.96 -4.01 -0.668 0.54642E+04 55 magnesite 2.40 -0.43 -2.83 -0.943 0.38612E+04 56 magnetite 28.64 27.85 -0.79 -0.064 0.10725E+04 59 magnesioferrite 36.36 31.80 -4.56 -0.372 0.62176E+04 70 pyrrhotite -3.74 -6.55 -2.80 -0.934 0.38230E+04 71 pyrrhotiteFe0.875 -6.07 -7.99 -1.92 -0.707 0.26240E+04 72 quartz -3.75 -5.05 -1.30 -0.433 0.17708E+04 77 siderite -1.76 -4.38 -2.62 -0.874 0.35784E+04 81 talc 23.39 21.22 -2.17 -0.128 0.29599E+04 85 tridymite -3.25 -5.05 -1.79 -0.597 0.24447E+04 88 troilite-low -4.00 -6.55 -2.54 -0.847 0.34669E+04 92 wollastonite 13.43 8.66 -4.77 -0.955 0.65117E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.05 -1.53 -0.511 0.20900E+04 100 gypsum -4.58 -9.52 -4.93 -1.234 0.67322E+04 103 tobermorite 11.34 6.37 -4.97 -1.356 0.67785E+04 106 ferrous-oxide 13.53 9.85 -3.68 -0.920 0.50222E+04 110 silica-amorphous -2.46 -5.05 -2.58 -0.862 0.35265E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0020000 g New total amount of reactant added: 0.0030000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0030000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723918E-03 Osmotic coef. = 0.9911 True ionic strength = .2855355E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.52169E-09 -9.2826 0.50270E-09 -9.2987 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96346E+00 -0.0162 4 SO4-- 0.25164E-04 -4.5992 0.22882E-04 -4.6405 0.90935E+00 -0.0413 5 HCO3- 0.11825E-04 -4.9272 0.11393E-04 -4.9434 0.96348E+00 -0.0162 6 HS- 0.82579E-07 -7.0831 0.79562E-07 -7.0993 0.96346E+00 -0.0162 7 H4SiO4 0.85496E-05 -5.0681 0.85496E-05 -5.0681 0.10000E+01 0.0000 8 Ca++ 0.14715E-04 -4.8322 0.13380E-04 -4.8735 0.90925E+00 -0.0413 9 Mg++ 0.18300E-04 -4.7375 0.16638E-04 -4.7789 0.90920E+00 -0.0413 10 Fe++ 0.19923E-08 -8.7006 0.18115E-08 -8.7420 0.90921E+00 -0.0413 11 Na+ 0.16005E-03 -3.7957 0.15421E-03 -3.8119 0.96346E+00 -0.0162 12 HSiO3- 0.25482E-05 -5.5938 0.24551E-05 -5.6099 0.96346E+00 -0.0162 13 Ca(HSiO3)+ 0.34814E-09 -9.4582 0.33542E-09 -9.4744 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.76985E-09 -9.1136 0.74174E-09 -9.1297 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.25587E-07 -7.5920 0.25587E-07 -7.5920 0.10000E+01 0.0000 16 CH4,aq 0.50936E-13 -13.2930 0.50933E-13 -13.2930 0.99994E+00 0.0000 21 CO,aq 0.22000E-19 -19.6576 0.22000E-19 -19.6576 0.10000E+01 0.0000 22 CO2,aq 0.12546E-07 -7.9015 0.12546E-07 -7.9015 0.99994E+00 0.0000 23 CO3-2 0.11812E-05 -5.9277 0.10741E-05 -5.9690 0.90932E+00 -0.0413 24 CaCO3,aq 0.30430E-07 -7.5167 0.30430E-07 -7.5167 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17582E-08 -8.7549 0.16940E-08 -8.7711 0.96348E+00 -0.0162 26 CaCl+ 0.93984E-09 -9.0269 0.90552E-09 -9.0431 0.96348E+00 -0.0162 27 CaCl2,aq 0.53380E-13 -13.2726 0.53380E-13 -13.2726 0.10000E+01 0.0000 28 CaOH+ 0.40468E-08 -8.3929 0.38990E-08 -8.4090 0.96348E+00 -0.0162 29 CaSO4,aq 0.39405E-07 -7.4044 0.39405E-07 -7.4044 0.10000E+01 0.0000 30 HCl,aq 0.13106E-13 -13.8825 0.13106E-13 -13.8825 0.10000E+01 0.0000 35 FeCl+ 0.17244E-12 -12.7634 0.16614E-12 -12.7795 0.96348E+00 -0.0162 38 FeO,aq 0.28299E-10 -10.5482 0.28299E-10 -10.5482 0.10000E+01 0.0000 39 FeOH+ 0.18198E-08 -8.7400 0.17533E-08 -8.7561 0.96348E+00 -0.0162 40 HFeO2- 0.92839E-10 -10.0323 0.89447E-10 -10.0484 0.96346E+00 -0.0162 41 FeO+ 0.18733E-14 -14.7274 0.18049E-14 -14.7435 0.96348E+00 -0.0162 43 FeO2- 0.78612E-12 -12.1045 0.75740E-12 -12.1207 0.96346E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15199E-09 -9.8182 0.15198E-09 -9.8182 0.99994E+00 0.0000 46 MgCO3,aq 0.16972E-07 -7.7703 0.16972E-07 -7.7703 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21317E-08 -8.6713 0.20539E-08 -8.6874 0.96348E+00 -0.0162 48 MgCl+ 0.16785E-08 -8.7751 0.16172E-08 -8.7912 0.96348E+00 -0.0162 49 MgOH+ 0.71248E-07 -7.1472 0.68646E-07 -7.1634 0.96348E+00 -0.0162 50 NaCl,aq 0.34162E-08 -8.4665 0.34162E-08 -8.4665 0.10000E+01 0.0000 51 NaOH,aq 0.19238E-08 -8.7159 0.19238E-08 -8.7159 0.10000E+01 0.0000 53 OH- 0.21055E-04 -4.6766 0.20286E-04 -4.6928 0.96345E+00 -0.0162 56 H2S,aq 0.38701E-09 -9.4123 0.38698E-09 -9.4123 0.99994E+00 0.0000 57 S2-2 0.66180E-17 -17.1793 0.60179E-17 -17.2206 0.90932E+00 -0.0413 63 SO3-2 0.11701E-14 -14.9318 0.10642E-14 -14.9730 0.90952E+00 -0.0412 64 HSO3- 0.88029E-17 -17.0554 0.84813E-17 -17.0715 0.96346E+00 -0.0162 65 HSO4- 0.11290E-11 -11.9473 0.10877E-11 -11.9635 0.96350E+00 -0.0162 67 S2O3-2 0.60040E-16 -16.2216 0.54596E-16 -16.2628 0.90932E+00 -0.0413 Charge balance for all species = 0.2989E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5216940E-09 -.2492492E-04 -.2512252E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000 3 Cl- 0.1379726E-03 0.1379786E-03 0.4891697E+01 5.4223 4 SO4-- 0.2516354E-04 0.2520291E-04 0.2421003E+01 13.9569 5 HCO3- 0.1182516E-04 0.1307016E-04 0.7974951E+00 4.3553 6 HS- 0.8257943E-07 0.8300420E-07 0.2745082E-02 2.1994 7 H4SiO4 0.8549603E-05 0.1112451E-04 0.1069224E+01 -5.0681 8 Ca++ 0.1471529E-04 0.1479221E-04 0.5928352E+00 13.7238 9 Mg++ 0.1830000E-04 0.1839280E-04 0.4471604E+00 13.8185 10 Fe++ 0.1992348E-08 0.3935747E-08 0.2197970E-03 9.8554 11 Na+ 0.1600537E-03 0.1600846E-03 0.3680269E+01 5.4868 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6230155E-04 -.2492461E-04 -.3737694E-04 0.0000000E+00 2 H2O 0.5550759E+02 0.5550758E+02 0.7953356E-05 0.0000000E+00 3 Cl- 0.1379769E-03 0.1379769E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2556741E-04 0.2520260E-04 0.3648156E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3956614E-07 0.8300317E-07 -.1225693E-06 0.0000000E+00 7 H4SiO4 0.2192077E-04 0.1112437E-04 0.1079640E-04 0.0000000E+00 8 Ca++ 0.1479203E-04 0.1479203E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3415179E-04 0.1839257E-04 0.1575921E-04 0.0000000E+00 10 Fe++ 0.3236727E-05 0.3935698E-08 0.3232791E-05 0.0000000E+00 11 Na+ 0.1600826E-03 0.1600826E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8470E-21 Mass of aqueous solution: 0.100000E+04 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0030000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.1451E-06 -6.838 0.5395E-04 -4.268 3.104 0.1739E-04 hematite 0.1338E-05 -5.873 0.2137E-03 -3.670 12.30 0.4050E-04 lizardite 0.5253E-05 -5.280 0.1456E-02 -2.837 83.76 0.5592E-03 pyrite 0.1211E-06 -6.917 0.1453E-04 -4.838 0.8362 0.2900E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2688E-01 0.2688E-01 1.0000 -1.570 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9731E+00 0.9731E+00 1.0000 -0.012 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.001738 g Volume = 0.000620 cm3 Porosity: 99.9381% V(tot) - V(min): 0.10006E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0030000 g log = -2.5229 Original solution: 999.9992902 g Original solution / Rock added: 333333.10 (Water/Rock Ratio), log = 5.5229 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9879E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1185E-04 1.0005 0.3723E-06 0.3721E-06 CH4,gas 0.1356E-08 1.0008 0.4262E-10 0.4259E-10 H2,gas 0.6231E-05 1.0000 0.1957E-06 0.1957E-06 H2S,gas 0.1022E-06 0.9998 0.3209E-08 0.3210E-08 S2,gas 0.3335E-27 1.0000 0.1047E-28 0.1047E-28 CO,gas 0.7213E-15 1.0000 0.2265E-16 0.2265E-16 SO3,gas 0.2450E-45 1.0000 0.7694E-47 0.7694E-47 O2,gas 0.1211E-01 1.0000 0.3802E-03 0.3802E-03 SO2,gas 0.6686E-23 1.0000 0.2100E-24 0.2100E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.24 -7.43 -2.476 0.10135E+05 -6.429 3 CH4,gas 3.97 -7.40 -11.37 -2.843 0.15512E+05 -10.370 4 H2,gas 9.42 1.71 -7.71 -4.405 0.10517E+05 -6.708 5 H2S,gas -6.90 -16.40 -9.49 -4.747 0.12952E+05 -8.494 6 S2,gas -6.24 -36.22 -29.98 -4.612 0.40901E+05 -28.980 7 CO,gas 5.11 -12.53 -17.64 -5.429 0.24073E+05 -16.645 8 SO3,gas 24.88 -23.24 -48.11 -12.028 0.65641E+05 -47.114 9 O2,gas 66.26 -3.42 -69.68 -46.452 0.95061E+05 -68.678 10 SO2,gas 4.15 -21.53 -25.68 -6.847 0.35032E+05 -24.678 11 HCl,gas 7.30 -13.18 -20.48 -10.239 0.27937E+05 -20.478 19 ankerite -0.28 -4.90 -4.63 -0.771 0.63126E+04 22 aragonite 2.03 -0.52 -2.55 -0.849 0.34747E+04 23 brucite 16.44 13.82 -2.62 -0.524 0.35726E+04 24 calcite 1.87 -0.52 -2.39 -0.796 0.32574E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13270E+04 27 chlorite-Al-free 63.75 62.64 -1.11 -0.046 0.15103E+04 29 coesite -3.00 -5.07 -2.07 -0.689 0.28190E+04 31 cristobalite -3.11 -5.07 -1.96 -0.652 0.26702E+04 35 diopside 21.68 17.41 -4.27 -0.427 0.58305E+04 37 dolomite,ordered 3.05 -0.94 -3.99 -0.665 0.54420E+04 55 magnesite 2.40 -0.42 -2.82 -0.941 0.38528E+04 56 magnetite 28.64 27.86 -0.78 -0.064 0.10694E+04 59 magnesioferrite 36.36 31.82 -4.54 -0.371 0.61977E+04 70 pyrrhotite -3.74 -6.54 -2.80 -0.933 0.38185E+04 71 pyrrhotiteFe0.875 -6.07 -7.99 -1.92 -0.706 0.26206E+04 72 quartz -3.75 -5.07 -1.32 -0.440 0.17998E+04 77 siderite -1.76 -4.39 -2.63 -0.876 0.35869E+04 81 talc 23.39 21.18 -2.21 -0.130 0.30166E+04 85 tridymite -3.25 -5.07 -1.81 -0.604 0.24737E+04 88 troilite-low -4.00 -6.54 -2.54 -0.846 0.34624E+04 92 wollastonite 13.43 8.66 -4.78 -0.955 0.65155E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.07 -1.55 -0.518 0.21191E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67298E+04 103 tobermorite 11.34 6.36 -4.97 -1.357 0.67865E+04 106 ferrous-oxide 13.53 9.86 -3.68 -0.920 0.50191E+04 110 silica-amorphous -2.46 -5.07 -2.61 -0.869 0.35556E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0030000 g New total amount of reactant added: 0.0040000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0040000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723770E-03 Osmotic coef. = 0.9911 True ionic strength = .2856944E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.51250E-09 -9.2903 0.49384E-09 -9.3064 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96346E+00 -0.0162 4 SO4-- 0.25079E-04 -4.6007 0.22805E-04 -4.6420 0.90933E+00 -0.0413 5 HCO3- 0.11805E-04 -4.9279 0.11374E-04 -4.9441 0.96347E+00 -0.0162 6 HS- 0.84280E-07 -7.0743 0.81201E-07 -7.0904 0.96346E+00 -0.0162 7 H4SiO4 0.81370E-05 -5.0895 0.81370E-05 -5.0895 0.10000E+01 0.0000 8 Ca++ 0.14821E-04 -4.8291 0.13476E-04 -4.8704 0.90923E+00 -0.0413 9 Mg++ 0.18267E-04 -4.7383 0.16608E-04 -4.7797 0.90918E+00 -0.0414 10 Fe++ 0.19328E-08 -8.7138 0.17573E-08 -8.7552 0.90919E+00 -0.0413 11 Na+ 0.16006E-03 -3.7957 0.15421E-03 -3.8119 0.96345E+00 -0.0162 12 HSiO3- 0.24687E-05 -5.6075 0.23785E-05 -5.6237 0.96346E+00 -0.0162 13 Ca(HSiO3)+ 0.33970E-09 -9.4689 0.32730E-09 -9.4851 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.74448E-09 -9.1281 0.71729E-09 -9.1443 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.24790E-07 -7.6057 0.24790E-07 -7.6057 0.10000E+01 0.0000 16 CH4,aq 0.52073E-13 -13.2834 0.52069E-13 -13.2834 0.99994E+00 0.0000 21 CO,aq 0.21801E-19 -19.6615 0.21801E-19 -19.6615 0.10000E+01 0.0000 22 CO2,aq 0.12304E-07 -7.9099 0.12304E-07 -7.9100 0.99994E+00 0.0000 23 CO3-2 0.12003E-05 -5.9207 0.10915E-05 -5.9620 0.90930E+00 -0.0413 24 CaCO3,aq 0.31146E-07 -7.5066 0.31146E-07 -7.5066 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17679E-08 -8.7525 0.17033E-08 -8.7687 0.96348E+00 -0.0162 26 CaCl+ 0.94660E-09 -9.0238 0.91203E-09 -9.0400 0.96348E+00 -0.0162 27 CaCl2,aq 0.53764E-13 -13.2695 0.53764E-13 -13.2695 0.10000E+01 0.0000 28 CaOH+ 0.41491E-08 -8.3821 0.39975E-08 -8.3982 0.96348E+00 -0.0162 29 CaSO4,aq 0.39555E-07 -7.4028 0.39555E-07 -7.4028 0.10000E+01 0.0000 30 HCl,aq 0.12875E-13 -13.8902 0.12875E-13 -13.8902 0.10000E+01 0.0000 35 FeCl+ 0.16728E-12 -12.7766 0.16117E-12 -12.7927 0.96348E+00 -0.0162 38 FeO,aq 0.28446E-10 -10.5460 0.28446E-10 -10.5460 0.10000E+01 0.0000 39 FeOH+ 0.17970E-08 -8.7454 0.17314E-08 -8.7616 0.96348E+00 -0.0162 40 HFeO2- 0.94997E-10 -10.0223 0.91526E-10 -10.0385 0.96346E+00 -0.0162 41 FeO+ 0.18403E-14 -14.7351 0.17731E-14 -14.7513 0.96348E+00 -0.0162 43 FeO2- 0.80023E-12 -12.0968 0.77099E-12 -12.1130 0.96346E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15358E-09 -9.8137 0.15357E-09 -9.8137 0.99994E+00 0.0000 46 MgCO3,aq 0.17216E-07 -7.7641 0.17216E-07 -7.7641 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21242E-08 -8.6728 0.20467E-08 -8.6890 0.96348E+00 -0.0162 48 MgCl+ 0.16755E-08 -8.7759 0.16143E-08 -8.7920 0.96348E+00 -0.0162 49 MgOH+ 0.72393E-07 -7.1403 0.69749E-07 -7.1565 0.96348E+00 -0.0162 50 NaCl,aq 0.34163E-08 -8.4664 0.34163E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.19583E-08 -8.7081 0.19583E-08 -8.7081 0.10000E+01 0.0000 53 OH- 0.21433E-04 -4.6689 0.20650E-04 -4.6851 0.96345E+00 -0.0162 56 H2S,aq 0.38802E-09 -9.4112 0.38799E-09 -9.4112 0.99994E+00 0.0000 57 S2-2 0.68222E-17 -17.1661 0.62035E-17 -17.2074 0.90930E+00 -0.0413 63 SO3-2 0.11783E-14 -14.9287 0.10717E-14 -14.9699 0.90950E+00 -0.0412 64 HSO3- 0.87086E-17 -17.0600 0.83904E-17 -17.0762 0.96346E+00 -0.0162 65 HSO4- 0.11053E-11 -11.9565 0.10650E-11 -11.9727 0.96349E+00 -0.0162 67 S2O3-2 0.59995E-16 -16.2219 0.54554E-16 -16.2632 0.90930E+00 -0.0413 Charge balance for all species = 0.2988E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5125001E-09 -.2524424E-04 -.2544438E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999862E+06 0.0000 3 Cl- 0.1379735E-03 0.1379795E-03 0.4891730E+01 5.4300 4 SO4-- 0.2507936E-04 0.2511888E-04 0.2412931E+01 13.9709 5 HCO3- 0.1180526E-04 0.1307016E-04 0.7974953E+00 4.3623 6 HS- 0.8428025E-07 0.8470643E-07 0.2801377E-02 2.2160 7 H4SiO4 0.8136957E-05 0.1063158E-04 0.1021846E+01 -5.0895 8 Ca++ 0.1482130E-04 0.1489921E-04 0.5971233E+00 13.7424 9 Mg++ 0.1826673E-04 0.1836089E-04 0.4463845E+00 13.8331 10 Fe++ 0.1932774E-08 0.3855724E-08 0.2153280E-03 9.8577 11 Na+ 0.1600583E-03 0.1600885E-03 0.3680359E+01 5.4945 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8741540E-04 -.2524393E-04 -.6217148E-04 0.0000000E+00 2 H2O 0.5550759E+02 0.5550757E+02 0.1255822E-04 0.0000000E+00 3 Cl- 0.1379778E-03 0.1379778E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2558839E-04 0.2511856E-04 0.4698305E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5275485E-07 0.8470537E-07 -.1374602E-06 0.0000000E+00 7 H4SiO4 0.2922770E-04 0.1063144E-04 0.1859625E-04 0.0000000E+00 8 Ca++ 0.1489902E-04 0.1489902E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4553571E-04 0.1836066E-04 0.2717506E-04 0.0000000E+00 10 Fe++ 0.4315636E-05 0.3855675E-08 0.4311780E-05 0.0000000E+00 11 Na+ 0.1600865E-03 0.1600865E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1525E-19 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0040000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.2398E-06 -6.620 0.8913E-04 -4.050 3.081 0.2872E-04 hematite 0.1713E-05 -5.766 0.2736E-03 -3.563 9.458 0.5186E-04 lizardite 0.9058E-05 -5.043 0.2510E-02 -2.600 86.77 0.9643E-03 pyrite 0.1662E-06 -6.779 0.1994E-04 -4.700 0.6893 0.3978E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2579E-01 0.2579E-01 1.0000 -1.589 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9742E+00 0.9742E+00 1.0000 -0.011 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.002893 g Volume = 0.001049 cm3 Porosity: 99.8953% V(tot) - V(min): 0.10006E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0040000 g log = -2.3979 Original solution: 999.9992902 g Original solution / Rock added: 249999.82 (Water/Rock Ratio), log = 5.3979 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9881E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1162E-04 1.0005 0.3651E-06 0.3650E-06 CH4,gas 0.1387E-08 1.0008 0.4357E-10 0.4354E-10 H2,gas 0.6297E-05 1.0000 0.1977E-06 0.1977E-06 H2S,gas 0.1025E-06 0.9998 0.3217E-08 0.3218E-08 S2,gas 0.3284E-27 1.0000 0.1031E-28 0.1031E-28 CO,gas 0.7149E-15 1.0000 0.2245E-16 0.2245E-16 SO3,gas 0.2357E-45 1.0000 0.7400E-47 0.7400E-47 O2,gas 0.1186E-01 1.0000 0.3724E-03 0.3724E-03 SO2,gas 0.6499E-23 1.0000 0.2040E-24 0.2040E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 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 -14.25 -7.44 -2.479 0.10147E+05 -6.438 3 CH4,gas 3.97 -7.39 -11.36 -2.840 0.15499E+05 -10.361 4 H2,gas 9.42 1.71 -7.70 -4.402 0.10510E+05 -6.704 5 H2S,gas -6.90 -16.40 -9.49 -4.746 0.12951E+05 -8.493 6 S2,gas -6.24 -36.22 -29.99 -4.613 0.40910E+05 -28.987 7 CO,gas 5.11 -12.54 -17.65 -5.430 0.24078E+05 -16.649 8 SO3,gas 24.88 -23.25 -48.13 -12.033 0.65664E+05 -47.131 9 O2,gas 66.26 -3.43 -69.69 -46.458 0.95073E+05 -68.687 10 SO2,gas 4.15 -21.54 -25.69 -6.851 0.35049E+05 -24.690 11 HCl,gas 7.30 -13.18 -20.49 -10.243 0.27948E+05 -20.485 19 ankerite -0.28 -4.90 -4.62 -0.771 0.63072E+04 22 aragonite 2.03 -0.51 -2.54 -0.846 0.34609E+04 23 brucite 16.44 13.83 -2.60 -0.521 0.35526E+04 24 calcite 1.87 -0.51 -2.38 -0.793 0.32437E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13256E+04 27 chlorite-Al-free 63.75 62.64 -1.11 -0.046 0.15077E+04 29 coesite -3.00 -5.09 -2.09 -0.696 0.28483E+04 31 cristobalite -3.11 -5.09 -1.98 -0.660 0.26995E+04 35 diopside 21.68 17.40 -4.28 -0.428 0.58438E+04 37 dolomite,ordered 3.05 -0.93 -3.97 -0.662 0.54198E+04 55 magnesite 2.40 -0.42 -2.82 -0.939 0.38444E+04 56 magnetite 28.64 27.86 -0.78 -0.064 0.10664E+04 59 magnesioferrite 36.36 31.83 -4.53 -0.370 0.61777E+04 70 pyrrhotite -3.74 -6.54 -2.80 -0.932 0.38138E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.92 -0.706 0.26171E+04 72 quartz -3.75 -5.09 -1.34 -0.447 0.18291E+04 77 siderite -1.76 -4.39 -2.64 -0.878 0.35953E+04 81 talc 23.39 21.14 -2.25 -0.133 0.30739E+04 85 tridymite -3.25 -5.09 -1.83 -0.612 0.25030E+04 88 troilite-low -4.00 -6.54 -2.53 -0.845 0.34578E+04 92 wollastonite 13.43 8.65 -4.78 -0.956 0.65195E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.09 -1.57 -0.525 0.21484E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67276E+04 103 tobermorite 11.34 6.36 -4.98 -1.359 0.67947E+04 105 dolomite,disordered 4.07 -0.93 -4.99 -0.832 0.68111E+04 106 ferrous-oxide 13.53 9.86 -3.68 -0.919 0.50160E+04 110 silica-amorphous -2.46 -5.09 -2.63 -0.876 0.35849E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0040000 g New total amount of reactant added: 0.0050000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0050000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723597E-03 Osmotic coef. = 0.9911 True ionic strength = .2858564E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50342E-09 -9.2981 0.48510E-09 -9.3142 0.96359E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96345E+00 -0.0162 4 SO4-- 0.24992E-04 -4.6022 0.22725E-04 -4.6435 0.90931E+00 -0.0413 5 HCO3- 0.11785E-04 -4.9287 0.11354E-04 -4.9448 0.96347E+00 -0.0162 6 HS- 0.86025E-07 -7.0654 0.82882E-07 -7.0815 0.96345E+00 -0.0162 7 H4SiO4 0.77407E-05 -5.1112 0.77407E-05 -5.1112 0.10000E+01 0.0000 8 Ca++ 0.14927E-04 -4.8260 0.13572E-04 -4.8674 0.90921E+00 -0.0413 9 Mg++ 0.18235E-04 -4.7391 0.16579E-04 -4.7804 0.90916E+00 -0.0414 10 Fe++ 0.18747E-08 -8.7271 0.17045E-08 -8.7684 0.90917E+00 -0.0414 11 Na+ 0.16006E-03 -3.7957 0.15421E-03 -3.8119 0.96345E+00 -0.0162 12 HSiO3- 0.23909E-05 -5.6214 0.23035E-05 -5.6376 0.96345E+00 -0.0162 13 Ca(HSiO3)+ 0.33134E-09 -9.4797 0.31923E-09 -9.4959 0.96347E+00 -0.0162 14 Mg(HSiO3)+ 0.71975E-09 -9.1428 0.69346E-09 -9.1590 0.96347E+00 -0.0162 15 NaHSiO3,aq 0.24008E-07 -7.6196 0.24008E-07 -7.6196 0.10000E+01 0.0000 16 CH4,aq 0.53246E-13 -13.2737 0.53242E-13 -13.2737 0.99994E+00 0.0000 21 CO,aq 0.21603E-19 -19.6655 0.21603E-19 -19.6655 0.10000E+01 0.0000 22 CO2,aq 0.12066E-07 -7.9185 0.12065E-07 -7.9185 0.99994E+00 0.0000 23 CO3-2 0.12199E-05 -5.9137 0.11092E-05 -5.9550 0.90928E+00 -0.0413 24 CaCO3,aq 0.31878E-07 -7.4965 0.31878E-07 -7.4965 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17774E-08 -8.7502 0.17125E-08 -8.7664 0.96347E+00 -0.0162 26 CaCl+ 0.95336E-09 -9.0207 0.91853E-09 -9.0369 0.96347E+00 -0.0162 27 CaCl2,aq 0.54147E-13 -13.2664 0.54147E-13 -13.2664 0.10000E+01 0.0000 28 CaOH+ 0.42540E-08 -8.3712 0.40986E-08 -8.3874 0.96347E+00 -0.0162 29 CaSO4,aq 0.39697E-07 -7.4012 0.39697E-07 -7.4012 0.10000E+01 0.0000 30 HCl,aq 0.12647E-13 -13.8980 0.12647E-13 -13.8980 0.10000E+01 0.0000 35 FeCl+ 0.16225E-12 -12.7898 0.15633E-12 -12.8060 0.96347E+00 -0.0162 38 FeO,aq 0.28595E-10 -10.5437 0.28595E-10 -10.5437 0.10000E+01 0.0000 39 FeOH+ 0.17745E-08 -8.7509 0.17096E-08 -8.7671 0.96347E+00 -0.0162 40 HFeO2- 0.97218E-10 -10.0123 0.93665E-10 -10.0284 0.96345E+00 -0.0162 41 FeO+ 0.18077E-14 -14.7429 0.17417E-14 -14.7590 0.96347E+00 -0.0162 43 FeO2- 0.81466E-12 -12.0890 0.78489E-12 -12.1052 0.96345E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15519E-09 -9.8091 0.15518E-09 -9.8092 0.99994E+00 0.0000 46 MgCO3,aq 0.17466E-07 -7.7578 0.17466E-07 -7.7578 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21169E-08 -8.6743 0.20396E-08 -8.6905 0.96347E+00 -0.0162 48 MgCl+ 0.16726E-08 -8.7766 0.16115E-08 -8.7928 0.96347E+00 -0.0162 49 MgOH+ 0.73572E-07 -7.1333 0.70884E-07 -7.1495 0.96347E+00 -0.0162 50 NaCl,aq 0.34164E-08 -8.4664 0.34164E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.19937E-08 -8.7003 0.19937E-08 -8.7003 0.10000E+01 0.0000 53 OH- 0.21820E-04 -4.6611 0.21022E-04 -4.6773 0.96344E+00 -0.0162 56 H2S,aq 0.38903E-09 -9.4100 0.38901E-09 -9.4100 0.99994E+00 0.0000 57 S2-2 0.70337E-17 -17.1528 0.63957E-17 -17.1941 0.90928E+00 -0.0413 63 SO3-2 0.11866E-14 -14.9257 0.10792E-14 -14.9669 0.90948E+00 -0.0412 64 HSO3- 0.86141E-17 -17.0648 0.82993E-17 -17.0810 0.96345E+00 -0.0162 65 HSO4- 0.10819E-11 -11.9658 0.10424E-11 -11.9820 0.96349E+00 -0.0162 67 S2O3-2 0.59942E-16 -16.2223 0.54505E-16 -16.2636 0.90928E+00 -0.0413 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5034249E-09 -.2557427E-04 -.2577703E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999862E+06 0.0000 3 Cl- 0.1379744E-03 0.1379805E-03 0.4891763E+01 5.4378 4 SO4-- 0.2499186E-04 0.2503152E-04 0.2404539E+01 13.9849 5 HCO3- 0.1178495E-04 0.1307017E-04 0.7974954E+00 4.3693 6 HS- 0.8602534E-07 0.8645293E-07 0.2859137E-02 2.2326 7 H4SiO4 0.7740704E-05 0.1015665E-04 0.9761987E+00 -5.1112 8 Ca++ 0.1492731E-04 0.1500620E-04 0.6014113E+00 13.7610 9 Mg++ 0.1823547E-04 0.1833102E-04 0.4456584E+00 13.8479 10 Fe++ 0.1874738E-08 0.3777511E-08 0.2109602E-03 9.8599 11 Na+ 0.1600630E-03 0.1600924E-03 0.3680448E+01 5.5023 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1125293E-03 -.2557395E-04 -.8695530E-04 0.0000000E+00 2 H2O 0.5550758E+02 0.5550757E+02 0.1717575E-04 0.0000000E+00 3 Cl- 0.1379787E-03 0.1379787E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2560937E-04 0.2503120E-04 0.5781701E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6594356E-07 0.8645184E-07 -.1523954E-06 0.0000000E+00 7 H4SiO4 0.3653462E-04 0.1015652E-04 0.2637810E-04 0.0000000E+00 8 Ca++ 0.1500601E-04 0.1500601E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5691964E-04 0.1833079E-04 0.3858886E-04 0.0000000E+00 10 Fe++ 0.5394545E-05 0.3777463E-08 0.5390767E-05 0.0000000E+00 11 Na+ 0.1600904E-03 0.1600904E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3388E-20 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0050000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.3261E-06 -6.487 0.1212E-03 -3.916 2.996 0.3907E-04 hematite 0.2100E-05 -5.678 0.3353E-03 -3.475 8.287 0.6356E-04 lizardite 0.1286E-04 -4.891 0.3564E-02 -2.448 88.09 0.1369E-02 pyrite 0.2129E-06 -6.672 0.2554E-04 -4.593 0.6312 0.5096E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2472E-01 0.2472E-01 1.0000 -1.607 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9753E+00 0.9753E+00 1.0000 -0.011 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.004047 g Volume = 0.001477 cm3 Porosity: 99.8526% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0050000 g log = -2.3010 Original solution: 999.9992902 g Original solution / Rock added: 199999.86 (Water/Rock Ratio), log = 5.3010 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9884E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1140E-04 1.0005 0.3581E-06 0.3579E-06 CH4,gas 0.1418E-08 1.0008 0.4455E-10 0.4452E-10 H2,gas 0.6365E-05 1.0000 0.1998E-06 0.1998E-06 H2S,gas 0.1028E-06 0.9998 0.3226E-08 0.3226E-08 S2,gas 0.3234E-27 1.0000 0.1015E-28 0.1015E-28 CO,gas 0.7086E-15 1.0000 0.2224E-16 0.2224E-16 SO3,gas 0.2267E-45 1.0000 0.7115E-47 0.7115E-47 O2,gas 0.1162E-01 1.0000 0.3647E-03 0.3647E-03 SO2,gas 0.6316E-23 1.0000 0.1983E-24 0.1983E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -14.26 -7.45 -2.482 0.10159E+05 -6.446 3 CH4,gas 3.97 -7.38 -11.35 -2.838 0.15486E+05 -10.351 4 H2,gas 9.42 1.72 -7.70 -4.400 0.10504E+05 -6.699 5 H2S,gas -6.90 -16.40 -9.49 -4.746 0.12949E+05 -8.491 6 S2,gas -6.24 -36.23 -29.99 -4.614 0.40920E+05 -28.993 7 CO,gas 5.11 -12.54 -17.65 -5.432 0.24083E+05 -16.653 8 SO3,gas 24.88 -23.27 -48.15 -12.037 0.65687E+05 -47.148 9 O2,gas 66.26 -3.44 -69.70 -46.464 0.95085E+05 -68.696 10 SO2,gas 4.15 -21.55 -25.70 -6.854 0.35066E+05 -24.703 11 HCl,gas 7.30 -13.19 -20.49 -10.247 0.27959E+05 -20.493 19 ankerite -0.28 -4.90 -4.62 -0.770 0.63020E+04 22 aragonite 2.03 -0.50 -2.53 -0.842 0.34471E+04 23 brucite 16.44 13.85 -2.59 -0.518 0.35325E+04 24 calcite 1.87 -0.50 -2.37 -0.789 0.32299E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13243E+04 27 chlorite-Al-free 63.75 62.64 -1.10 -0.046 0.15051E+04 29 coesite -3.00 -5.11 -2.11 -0.703 0.28779E+04 31 cristobalite -3.11 -5.11 -2.00 -0.667 0.27291E+04 35 diopside 21.68 17.39 -4.29 -0.429 0.58574E+04 37 dolomite,ordered 3.05 -0.91 -3.96 -0.659 0.53975E+04 55 magnesite 2.40 -0.41 -2.81 -0.937 0.38358E+04 56 magnetite 28.64 27.86 -0.78 -0.064 0.10633E+04 59 magnesioferrite 36.36 31.85 -4.51 -0.368 0.61576E+04 70 pyrrhotite -3.74 -6.54 -2.79 -0.931 0.38092E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.92 -0.705 0.26136E+04 72 quartz -3.75 -5.11 -1.36 -0.454 0.18587E+04 77 siderite -1.76 -4.40 -2.64 -0.881 0.36038E+04 81 talc 23.39 21.10 -2.30 -0.135 0.31317E+04 85 tridymite -3.25 -5.11 -1.86 -0.619 0.25326E+04 88 troilite-low -4.00 -6.54 -2.53 -0.844 0.34531E+04 92 wollastonite 13.43 8.65 -4.78 -0.956 0.65237E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.11 -1.60 -0.532 0.21779E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67254E+04 103 tobermorite 11.34 6.35 -4.99 -1.361 0.68031E+04 105 dolomite,disordered 4.07 -0.91 -4.98 -0.829 0.67888E+04 106 ferrous-oxide 13.53 9.86 -3.67 -0.919 0.50129E+04 110 silica-amorphous -2.46 -5.11 -2.65 -0.883 0.36145E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0050000 g New total amount of reactant added: 0.0060000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0060000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723407E-03 Osmotic coef. = 0.9912 True ionic strength = .2860224E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49447E-09 -9.3059 0.47646E-09 -9.3220 0.96358E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96345E+00 -0.0162 4 SO4-- 0.24901E-04 -4.6038 0.22642E-04 -4.6451 0.90929E+00 -0.0413 5 HCO3- 0.11764E-04 -4.9294 0.11334E-04 -4.9456 0.96346E+00 -0.0162 6 HS- 0.87816E-07 -7.0564 0.84606E-07 -7.0726 0.96345E+00 -0.0162 7 H4SiO4 0.73602E-05 -5.1331 0.73602E-05 -5.1331 0.10000E+01 0.0000 8 Ca++ 0.15033E-04 -4.8229 0.13668E-04 -4.8643 0.90919E+00 -0.0413 9 Mg++ 0.18206E-04 -4.7398 0.16552E-04 -4.7811 0.90914E+00 -0.0414 10 Fe++ 0.18182E-08 -8.7404 0.16530E-08 -8.7817 0.90915E+00 -0.0414 11 Na+ 0.16007E-03 -3.7957 0.15422E-03 -3.8119 0.96344E+00 -0.0162 12 HSiO3- 0.23146E-05 -5.6355 0.22300E-05 -5.6517 0.96345E+00 -0.0162 13 Ca(HSiO3)+ 0.32303E-09 -9.4908 0.31123E-09 -9.5069 0.96347E+00 -0.0162 14 Mg(HSiO3)+ 0.69565E-09 -9.1576 0.67024E-09 -9.1738 0.96347E+00 -0.0162 15 NaHSiO3,aq 0.23243E-07 -7.6337 0.23243E-07 -7.6337 0.10000E+01 0.0000 16 CH4,aq 0.54457E-13 -13.2639 0.54453E-13 -13.2640 0.99994E+00 0.0000 21 CO,aq 0.21406E-19 -19.6695 0.21406E-19 -19.6695 0.10000E+01 0.0000 22 CO2,aq 0.11830E-07 -7.9270 0.11829E-07 -7.9270 0.99994E+00 0.0000 23 CO3-2 0.12399E-05 -5.9066 0.11274E-05 -5.9479 0.90926E+00 -0.0413 24 CaCO3,aq 0.32628E-07 -7.4864 0.32628E-07 -7.4864 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17869E-08 -8.7479 0.17216E-08 -8.7641 0.96347E+00 -0.0162 26 CaCl+ 0.96011E-09 -9.0177 0.92503E-09 -9.0338 0.96347E+00 -0.0162 27 CaCl2,aq 0.54531E-13 -13.2634 0.54531E-13 -13.2634 0.10000E+01 0.0000 28 CaOH+ 0.43618E-08 -8.3603 0.42024E-08 -8.3765 0.96347E+00 -0.0162 29 CaSO4,aq 0.39832E-07 -7.3998 0.39832E-07 -7.3998 0.10000E+01 0.0000 30 HCl,aq 0.12422E-13 -13.9058 0.12422E-13 -13.9058 0.10000E+01 0.0000 35 FeCl+ 0.15736E-12 -12.8031 0.15161E-12 -12.8193 0.96347E+00 -0.0162 38 FeO,aq 0.28747E-10 -10.5414 0.28747E-10 -10.5414 0.10000E+01 0.0000 39 FeOH+ 0.17521E-08 -8.7564 0.16881E-08 -8.7726 0.96347E+00 -0.0162 40 HFeO2- 0.99504E-10 -10.0022 0.95867E-10 -10.0183 0.96345E+00 -0.0162 41 FeO+ 0.17756E-14 -14.7507 0.17107E-14 -14.7668 0.96347E+00 -0.0162 43 FeO2- 0.82943E-12 -12.0812 0.79911E-12 -12.0974 0.96345E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15684E-09 -9.8045 0.15683E-09 -9.8046 0.99994E+00 0.0000 46 MgCO3,aq 0.17722E-07 -7.7515 0.17722E-07 -7.7515 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21098E-08 -8.6758 0.20327E-08 -8.6919 0.96347E+00 -0.0162 48 MgCl+ 0.16699E-08 -8.7773 0.16089E-08 -8.7935 0.96347E+00 -0.0162 49 MgOH+ 0.74784E-07 -7.1262 0.72052E-07 -7.1424 0.96347E+00 -0.0162 50 NaCl,aq 0.34165E-08 -8.4664 0.34165E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.20299E-08 -8.6925 0.20299E-08 -8.6925 0.10000E+01 0.0000 53 OH- 0.22216E-04 -4.6533 0.21403E-04 -4.6695 0.96344E+00 -0.0162 56 H2S,aq 0.39006E-09 -9.4089 0.39003E-09 -9.4089 0.99994E+00 0.0000 57 S2-2 0.72527E-17 -17.1395 0.65947E-17 -17.1808 0.90926E+00 -0.0413 63 SO3-2 0.11948E-14 -14.9227 0.10866E-14 -14.9639 0.90946E+00 -0.0412 64 HSO3- 0.85194E-17 -17.0696 0.82080E-17 -17.0858 0.96345E+00 -0.0162 65 HSO4- 0.10588E-11 -11.9752 0.10201E-11 -11.9913 0.96348E+00 -0.0162 67 S2O3-2 0.59883E-16 -16.2227 0.54449E-16 -16.2640 0.90926E+00 -0.0413 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4944676E-09 -.2591521E-04 -.2612067E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999863E+06 0.0000 3 Cl- 0.1379753E-03 0.1379814E-03 0.4891796E+01 5.4456 4 SO4-- 0.2490122E-04 0.2494101E-04 0.2395845E+01 13.9989 5 HCO3- 0.1176424E-04 0.1307017E-04 0.7974955E+00 4.3764 6 HS- 0.8781603E-07 0.8824506E-07 0.2918406E-02 2.2494 7 H4SiO4 0.7360222E-05 0.9699055E-05 0.9322175E+00 -5.1331 8 Ca++ 0.1503330E-04 0.1511319E-04 0.6056994E+00 13.7797 9 Mg++ 0.1820649E-04 0.1830347E-04 0.4449887E+00 13.8628 10 Fe++ 0.1818206E-08 0.3701074E-08 0.2066914E-03 9.8622 11 Na+ 0.1600676E-03 0.1600963E-03 0.3680538E+01 5.5101 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1376431E-03 -.2591488E-04 -.1117282E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550756E+02 0.2180519E-04 0.0000000E+00 3 Cl- 0.1379796E-03 0.1379796E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2563035E-04 0.2494069E-04 0.6896639E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7913228E-07 0.8824393E-07 -.1673762E-06 0.0000000E+00 7 H4SiO4 0.4384154E-04 0.9698931E-05 0.3414261E-04 0.0000000E+00 8 Ca++ 0.1511300E-04 0.1511300E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.6830357E-04 0.1830324E-04 0.5000033E-04 0.0000000E+00 10 Fe++ 0.6473454E-05 0.3701026E-08 0.6469753E-05 0.0000000E+00 11 Na+ 0.1600943E-03 0.1600943E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3388E-20 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0060000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4045E-06 -6.393 0.1504E-03 -3.823 2.892 0.4846E-04 hematite 0.2498E-05 -5.602 0.3989E-03 -3.399 7.672 0.7560E-04 lizardite 0.1667E-04 -4.778 0.4618E-02 -2.335 88.83 0.1774E-02 pyrite 0.2611E-06 -6.583 0.3133E-04 -4.504 0.6026 0.6251E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2370E-01 0.2370E-01 1.0000 -1.625 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9763E+00 0.9763E+00 1.0000 -0.010 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.005199 g Volume = 0.001905 cm3 Porosity: 99.8100% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0060000 g log = -2.2218 Original solution: 999.9992902 g Original solution / Rock added: 166666.55 (Water/Rock Ratio), log = 5.2218 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9886E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1118E-04 1.0005 0.3511E-06 0.3509E-06 CH4,gas 0.1451E-08 1.0008 0.4557E-10 0.4553E-10 H2,gas 0.6434E-05 1.0000 0.2019E-06 0.2019E-06 H2S,gas 0.1031E-06 0.9998 0.3234E-08 0.3235E-08 S2,gas 0.3184E-27 1.0000 0.9992E-29 0.9992E-29 CO,gas 0.7023E-15 1.0000 0.2204E-16 0.2204E-16 SO3,gas 0.2179E-45 1.0000 0.6839E-47 0.6839E-47 O2,gas 0.1138E-01 1.0000 0.3571E-03 0.3571E-03 SO2,gas 0.6137E-23 1.0000 0.1926E-24 0.1926E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.00000E+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 -14.27 -7.45 -2.485 0.10170E+05 -6.455 3 CH4,gas 3.97 -7.37 -11.34 -2.835 0.15473E+05 -10.341 4 H2,gas 9.42 1.72 -7.69 -4.397 0.10498E+05 -6.695 5 H2S,gas -6.90 -16.39 -9.49 -4.745 0.12947E+05 -8.490 6 S2,gas -6.24 -36.24 -30.00 -4.615 0.40929E+05 -29.000 7 CO,gas 5.11 -12.54 -17.66 -5.433 0.24089E+05 -16.657 8 SO3,gas 24.88 -23.29 -48.16 -12.041 0.65711E+05 -47.165 9 O2,gas 66.26 -3.45 -69.71 -46.470 0.95098E+05 -68.705 10 SO2,gas 4.15 -21.57 -25.72 -6.857 0.35083E+05 -24.715 11 HCl,gas 7.30 -13.20 -20.50 -10.251 0.27969E+05 -20.501 19 ankerite -0.28 -4.89 -4.62 -0.769 0.62968E+04 22 aragonite 2.03 -0.49 -2.52 -0.839 0.34334E+04 23 brucite 16.44 13.86 -2.57 -0.515 0.35121E+04 24 calcite 1.87 -0.49 -2.36 -0.786 0.32161E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13231E+04 27 chlorite-Al-free 63.75 62.64 -1.10 -0.046 0.15026E+04 29 coesite -3.00 -5.13 -2.13 -0.710 0.29077E+04 31 cristobalite -3.11 -5.13 -2.02 -0.674 0.27589E+04 35 diopside 21.68 17.38 -4.30 -0.430 0.58714E+04 37 dolomite,ordered 3.05 -0.89 -3.94 -0.657 0.53751E+04 55 magnesite 2.40 -0.40 -2.81 -0.935 0.38272E+04 56 magnetite 28.64 27.86 -0.78 -0.063 0.10601E+04 59 magnesioferrite 36.36 31.86 -4.50 -0.367 0.61373E+04 70 pyrrhotite -3.74 -6.53 -2.79 -0.930 0.38045E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.704 0.26101E+04 72 quartz -3.75 -5.13 -1.38 -0.461 0.18886E+04 77 siderite -1.76 -4.41 -2.65 -0.883 0.36124E+04 81 talc 23.39 21.06 -2.34 -0.138 0.31902E+04 85 tridymite -3.25 -5.13 -1.88 -0.626 0.25625E+04 88 troilite-low -4.00 -6.53 -2.53 -0.843 0.34484E+04 92 wollastonite 13.43 8.65 -4.78 -0.957 0.65281E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.13 -1.62 -0.539 0.22078E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67234E+04 103 tobermorite 11.34 6.35 -4.99 -1.362 0.68118E+04 105 dolomite,disordered 4.07 -0.89 -4.96 -0.827 0.67664E+04 106 ferrous-oxide 13.53 9.86 -3.67 -0.918 0.50098E+04 110 silica-amorphous -2.46 -5.13 -2.67 -0.890 0.36444E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0060000 g New total amount of reactant added: 0.0070000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0070000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723210E-03 Osmotic coef. = 0.9912 True ionic strength = .2861935E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48563E-09 -9.3137 0.46794E-09 -9.3298 0.96358E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96344E+00 -0.0162 4 SO4-- 0.24808E-04 -4.6054 0.22557E-04 -4.6467 0.90927E+00 -0.0413 5 HCO3- 0.11743E-04 -4.9302 0.11314E-04 -4.9464 0.96346E+00 -0.0162 6 HS- 0.89654E-07 -7.0474 0.86376E-07 -7.0636 0.96344E+00 -0.0162 7 H4SiO4 0.69949E-05 -5.1552 0.69949E-05 -5.1552 0.10000E+01 0.0000 8 Ca++ 0.15139E-04 -4.8199 0.13764E-04 -4.8612 0.90917E+00 -0.0414 9 Mg++ 0.18180E-04 -4.7404 0.16528E-04 -4.7818 0.90912E+00 -0.0414 10 Fe++ 0.17631E-08 -8.7537 0.16029E-08 -8.7951 0.90913E+00 -0.0414 11 Na+ 0.16007E-03 -3.7957 0.15422E-03 -3.8119 0.96344E+00 -0.0162 12 HSiO3- 0.22398E-05 -5.6498 0.21579E-05 -5.6660 0.96344E+00 -0.0162 13 Ca(HSiO3)+ 0.31479E-09 -9.5020 0.30329E-09 -9.5181 0.96346E+00 -0.0162 14 Mg(HSiO3)+ 0.67218E-09 -9.1725 0.64762E-09 -9.1887 0.96346E+00 -0.0162 15 NaHSiO3,aq 0.22492E-07 -7.6480 0.22492E-07 -7.6480 0.10000E+01 0.0000 16 CH4,aq 0.55706E-13 -13.2541 0.55703E-13 -13.2541 0.99994E+00 0.0000 21 CO,aq 0.21209E-19 -19.6735 0.21209E-19 -19.6735 0.10000E+01 0.0000 22 CO2,aq 0.11597E-07 -7.9356 0.11597E-07 -7.9357 0.99994E+00 0.0000 23 CO3-2 0.12602E-05 -5.8996 0.11458E-05 -5.9409 0.90924E+00 -0.0413 24 CaCO3,aq 0.33395E-07 -7.4763 0.33395E-07 -7.4763 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17962E-08 -8.7456 0.17306E-08 -8.7618 0.96346E+00 -0.0162 26 CaCl+ 0.96686E-09 -9.0146 0.93154E-09 -9.0308 0.96346E+00 -0.0162 27 CaCl2,aq 0.54914E-13 -13.2603 0.54914E-13 -13.2603 0.10000E+01 0.0000 28 CaOH+ 0.44724E-08 -8.3495 0.43090E-08 -8.3656 0.96346E+00 -0.0162 29 CaSO4,aq 0.39960E-07 -7.3984 0.39960E-07 -7.3984 0.10000E+01 0.0000 30 HCl,aq 0.12200E-13 -13.9136 0.12200E-13 -13.9136 0.10000E+01 0.0000 35 FeCl+ 0.15259E-12 -12.8165 0.14702E-12 -12.8326 0.96346E+00 -0.0162 38 FeO,aq 0.28900E-10 -10.5391 0.28900E-10 -10.5391 0.10000E+01 0.0000 39 FeOH+ 0.17300E-08 -8.7620 0.16667E-08 -8.7781 0.96346E+00 -0.0162 40 HFeO2- 0.10186E-09 -9.9920 0.98133E-10 -10.0082 0.96344E+00 -0.0162 41 FeO+ 0.17438E-14 -14.7585 0.16801E-14 -14.7747 0.96346E+00 -0.0162 43 FeO2- 0.84454E-12 -12.0734 0.81366E-12 -12.0896 0.96344E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15852E-09 -9.7999 0.15851E-09 -9.8000 0.99994E+00 0.0000 46 MgCO3,aq 0.17986E-07 -7.7451 0.17986E-07 -7.7451 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21029E-08 -8.6772 0.20261E-08 -8.6933 0.96346E+00 -0.0162 48 MgCl+ 0.16674E-08 -8.7780 0.16065E-08 -8.7941 0.96346E+00 -0.0162 49 MgOH+ 0.76034E-07 -7.1190 0.73256E-07 -7.1352 0.96346E+00 -0.0162 50 NaCl,aq 0.34166E-08 -8.4664 0.34166E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.20669E-08 -8.6847 0.20669E-08 -8.6847 0.10000E+01 0.0000 53 OH- 0.22620E-04 -4.6455 0.21793E-04 -4.6617 0.96343E+00 -0.0162 56 H2S,aq 0.39110E-09 -9.4077 0.39107E-09 -9.4077 0.99994E+00 0.0000 57 S2-2 0.74796E-17 -17.1261 0.68008E-17 -17.1674 0.90924E+00 -0.0413 63 SO3-2 0.12030E-14 -14.9197 0.10941E-14 -14.9609 0.90944E+00 -0.0412 64 HSO3- 0.84246E-17 -17.0745 0.81166E-17 -17.0906 0.96344E+00 -0.0162 65 HSO4- 0.10359E-11 -11.9847 0.99811E-12 -12.0008 0.96347E+00 -0.0162 67 S2O3-2 0.59816E-16 -16.2232 0.54388E-16 -16.2645 0.90924E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4856271E-09 -.2626728E-04 -.2647553E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999863E+06 0.0000 3 Cl- 0.1379763E-03 0.1379823E-03 0.4891829E+01 5.4534 4 SO4-- 0.2480758E-04 0.2484751E-04 0.2386863E+01 14.0129 5 HCO3- 0.1174311E-04 0.1307017E-04 0.7974957E+00 4.3834 6 HS- 0.8965370E-07 0.9008419E-07 0.2979229E-02 2.2662 7 H4SiO4 0.6994925E-05 0.9258169E-05 0.8898421E+00 -5.1552 8 Ca++ 0.1513928E-04 0.1522019E-04 0.6099874E+00 13.7984 9 Mg++ 0.1818005E-04 0.1827852E-04 0.4443821E+00 13.8778 10 Fe++ 0.1763144E-08 0.3626377E-08 0.2025199E-03 9.8645 11 Na+ 0.1600722E-03 0.1601002E-03 0.3680628E+01 5.5179 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1627570E-03 -.2626694E-04 -.1364900E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550755E+02 0.2644579E-04 0.0000000E+00 3 Cl- 0.1379805E-03 0.1379805E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2565134E-04 0.2484719E-04 0.8041499E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9232099E-07 0.9008302E-07 -.1824040E-06 0.0000000E+00 7 H4SiO4 0.5114847E-04 0.9258049E-05 0.4189042E-04 0.0000000E+00 8 Ca++ 0.1521999E-04 0.1521999E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.7968750E-04 0.1827828E-04 0.6140922E-04 0.0000000E+00 10 Fe++ 0.7552363E-05 0.3626330E-08 0.7548736E-05 0.0000000E+00 11 Na+ 0.1600981E-03 0.1600981E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0070000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4755E-06 -6.323 0.1767E-03 -3.753 2.783 0.5696E-04 hematite 0.2906E-05 -5.537 0.4640E-03 -3.333 7.307 0.8795E-04 lizardite 0.2047E-04 -4.689 0.5672E-02 -2.246 89.32 0.2179E-02 pyrite 0.3109E-06 -6.507 0.3730E-04 -4.428 0.5873 0.7442E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2270E-01 0.2270E-01 1.0000 -1.644 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9773E+00 0.9773E+00 1.0000 -0.010 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.006350 g Volume = 0.002332 cm3 Porosity: 99.7675% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0070000 g log = -2.1549 Original solution: 999.9992902 g Original solution / Rock added: 142857.04 (Water/Rock Ratio), log = 5.1549 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9888E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1096E-04 1.0005 0.3442E-06 0.3440E-06 CH4,gas 0.1485E-08 1.0008 0.4661E-10 0.4658E-10 H2,gas 0.6504E-05 1.0000 0.2041E-06 0.2041E-06 H2S,gas 0.1034E-06 0.9998 0.3243E-08 0.3243E-08 S2,gas 0.3134E-27 1.0000 0.9833E-29 0.9833E-29 CO,gas 0.6960E-15 1.0000 0.2184E-16 0.2184E-16 SO3,gas 0.2095E-45 1.0000 0.6572E-47 0.6572E-47 O2,gas 0.1114E-01 1.0000 0.3496E-03 0.3496E-03 SO2,gas 0.5962E-23 1.0000 0.1870E-24 0.1870E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.28 -7.46 -2.488 0.10182E+05 -6.463 3 CH4,gas 3.97 -7.36 -11.33 -2.833 0.15459E+05 -10.332 4 H2,gas 9.42 1.73 -7.69 -4.394 0.10492E+05 -6.690 5 H2S,gas -6.90 -16.39 -9.49 -4.745 0.12946E+05 -8.489 6 S2,gas -6.24 -36.24 -30.01 -4.617 0.40939E+05 -29.007 7 CO,gas 5.11 -12.55 -17.66 -5.434 0.24094E+05 -16.661 8 SO3,gas 24.88 -23.31 -48.18 -12.046 0.65734E+05 -47.182 9 O2,gas 66.26 -3.46 -69.71 -46.476 0.95110E+05 -68.714 10 SO2,gas 4.15 -21.58 -25.73 -6.861 0.35100E+05 -24.728 11 HCl,gas 7.30 -13.21 -20.51 -10.254 0.27980E+05 -20.509 19 ankerite -0.28 -4.89 -4.61 -0.769 0.62916E+04 22 aragonite 2.03 -0.48 -2.51 -0.836 0.34196E+04 23 brucite 16.44 13.88 -2.56 -0.512 0.34916E+04 24 calcite 1.87 -0.48 -2.35 -0.782 0.32023E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13219E+04 27 chlorite-Al-free 63.75 62.65 -1.10 -0.046 0.15002E+04 29 coesite -3.00 -5.16 -2.15 -0.718 0.29379E+04 31 cristobalite -3.11 -5.16 -2.04 -0.681 0.27891E+04 35 diopside 21.68 17.37 -4.31 -0.431 0.58857E+04 37 dolomite,ordered 3.05 -0.88 -3.92 -0.654 0.53526E+04 55 magnesite 2.40 -0.40 -2.80 -0.933 0.38185E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10570E+04 59 magnesioferrite 36.36 31.88 -4.48 -0.366 0.61168E+04 70 pyrrhotite -3.74 -6.53 -2.79 -0.928 0.37998E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.703 0.26065E+04 72 quartz -3.75 -5.16 -1.41 -0.469 0.19187E+04 77 siderite -1.76 -4.41 -2.65 -0.885 0.36210E+04 81 talc 23.39 21.01 -2.38 -0.140 0.32493E+04 85 tridymite -3.25 -5.16 -1.90 -0.633 0.25926E+04 88 troilite-low -4.00 -6.53 -2.52 -0.841 0.34437E+04 92 wollastonite 13.43 8.64 -4.79 -0.958 0.65327E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.16 -1.64 -0.547 0.22380E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67215E+04 103 tobermorite 11.34 6.34 -5.00 -1.364 0.68207E+04 105 dolomite,disordered 4.07 -0.88 -4.94 -0.824 0.67438E+04 106 ferrous-oxide 13.53 9.86 -3.67 -0.917 0.50066E+04 110 silica-amorphous -2.46 -5.16 -2.69 -0.898 0.36745E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0070000 g New total amount of reactant added: 0.0080000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0080000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723013E-03 Osmotic coef. = 0.9912 True ionic strength = .2863706E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47690E-09 -9.3216 0.45953E-09 -9.3377 0.96357E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96344E+00 -0.0162 4 SO4-- 0.24711E-04 -4.6071 0.22469E-04 -4.6484 0.90925E+00 -0.0413 5 HCO3- 0.11722E-04 -4.9310 0.11293E-04 -4.9472 0.96345E+00 -0.0162 6 HS- 0.91540E-07 -7.0384 0.88193E-07 -7.0546 0.96344E+00 -0.0162 7 H4SiO4 0.66443E-05 -5.1776 0.66443E-05 -5.1776 0.10000E+01 0.0000 8 Ca++ 0.15245E-04 -4.8169 0.13860E-04 -4.8582 0.90915E+00 -0.0414 9 Mg++ 0.18156E-04 -4.7410 0.16506E-04 -4.7824 0.90910E+00 -0.0414 10 Fe++ 0.17095E-08 -8.7671 0.15541E-08 -8.8085 0.90911E+00 -0.0414 11 Na+ 0.16008E-03 -3.7957 0.15422E-03 -3.8119 0.96343E+00 -0.0162 12 HSiO3- 0.21664E-05 -5.6643 0.20872E-05 -5.6804 0.96344E+00 -0.0162 13 Ca(HSiO3)+ 0.30660E-09 -9.5134 0.29540E-09 -9.5296 0.96345E+00 -0.0162 14 Mg(HSiO3)+ 0.64931E-09 -9.1875 0.62558E-09 -9.2037 0.96345E+00 -0.0162 15 NaHSiO3,aq 0.21756E-07 -7.6624 0.21756E-07 -7.6624 0.10000E+01 0.0000 16 CH4,aq 0.56996E-13 -13.2442 0.56993E-13 -13.2442 0.99994E+00 0.0000 21 CO,aq 0.21014E-19 -19.6775 0.21014E-19 -19.6775 0.10000E+01 0.0000 22 CO2,aq 0.11368E-07 -7.9443 0.11367E-07 -7.9443 0.99994E+00 0.0000 23 CO3-2 0.12809E-05 -5.8925 0.11646E-05 -5.9338 0.90922E+00 -0.0413 24 CaCO3,aq 0.34181E-07 -7.4662 0.34181E-07 -7.4662 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18054E-08 -8.7434 0.17394E-08 -8.7596 0.96345E+00 -0.0162 26 CaCl+ 0.97362E-09 -9.0116 0.93803E-09 -9.0278 0.96345E+00 -0.0162 27 CaCl2,aq 0.55297E-13 -13.2573 0.55297E-13 -13.2573 0.10000E+01 0.0000 28 CaOH+ 0.45861E-08 -8.3386 0.44185E-08 -8.3547 0.96345E+00 -0.0162 29 CaSO4,aq 0.40082E-07 -7.3971 0.40082E-07 -7.3971 0.10000E+01 0.0000 30 HCl,aq 0.11981E-13 -13.9215 0.11981E-13 -13.9215 0.10000E+01 0.0000 35 FeCl+ 0.14795E-12 -12.8299 0.14254E-12 -12.8461 0.96345E+00 -0.0162 38 FeO,aq 0.29055E-10 -10.5368 0.29055E-10 -10.5368 0.10000E+01 0.0000 39 FeOH+ 0.17080E-08 -8.7675 0.16456E-08 -8.7837 0.96345E+00 -0.0162 40 HFeO2- 0.10428E-09 -9.9818 0.10047E-09 -9.9980 0.96344E+00 -0.0162 41 FeO+ 0.17125E-14 -14.7664 0.16499E-14 -14.7825 0.96345E+00 -0.0162 43 FeO2- 0.86000E-12 -12.0655 0.82855E-12 -12.0817 0.96344E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16023E-09 -9.7953 0.16022E-09 -9.7953 0.99994E+00 0.0000 46 MgCO3,aq 0.18257E-07 -7.7386 0.18257E-07 -7.7386 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20963E-08 -8.6786 0.20196E-08 -8.6947 0.96345E+00 -0.0162 48 MgCl+ 0.16652E-08 -8.7785 0.16044E-08 -8.7947 0.96345E+00 -0.0162 49 MgOH+ 0.77324E-07 -7.1117 0.74498E-07 -7.1279 0.96345E+00 -0.0162 50 NaCl,aq 0.34166E-08 -8.4664 0.34166E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.21047E-08 -8.6768 0.21047E-08 -8.6768 0.10000E+01 0.0000 53 OH- 0.23034E-04 -4.6376 0.22192E-04 -4.6538 0.96343E+00 -0.0162 56 H2S,aq 0.39215E-09 -9.4066 0.39212E-09 -9.4066 0.99994E+00 0.0000 57 S2-2 0.77146E-17 -17.1127 0.70143E-17 -17.1540 0.90922E+00 -0.0413 63 SO3-2 0.12113E-14 -14.9168 0.11016E-14 -14.9580 0.90942E+00 -0.0412 64 HSO3- 0.83296E-17 -17.0794 0.80251E-17 -17.0956 0.96344E+00 -0.0162 65 HSO4- 0.10134E-11 -11.9942 0.97634E-12 -12.0104 0.96347E+00 -0.0162 67 S2O3-2 0.59744E-16 -16.2237 0.54320E-16 -16.2650 0.90922E+00 -0.0413 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4769027E-09 -.2663070E-04 -.2684184E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000 3 Cl- 0.1379772E-03 0.1379832E-03 0.4891862E+01 5.4613 4 SO4-- 0.2471112E-04 0.2475117E-04 0.2377609E+01 14.0269 5 HCO3- 0.1172155E-04 0.1307017E-04 0.7974958E+00 4.3905 6 HS- 0.9153980E-07 0.9197176E-07 0.3041654E-02 2.2831 7 H4SiO4 0.6644257E-05 0.8833396E-05 0.8490154E+00 -5.1776 8 Ca++ 0.1524525E-04 0.1532718E-04 0.6142755E+00 13.8171 9 Mg++ 0.1815643E-04 0.1825643E-04 0.4438450E+00 13.8930 10 Fe++ 0.1709518E-08 0.3553388E-08 0.1984437E-03 9.8669 11 Na+ 0.1600768E-03 0.1601041E-03 0.3680718E+01 5.5258 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1878708E-03 -.2663036E-04 -.1612405E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550755E+02 0.3109685E-04 0.0000000E+00 3 Cl- 0.1379814E-03 0.1379814E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2567232E-04 0.2475084E-04 0.9214734E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1055097E-06 0.9197056E-07 -.1974803E-06 0.0000000E+00 7 H4SiO4 0.5845539E-04 0.8833281E-05 0.4962211E-04 0.0000000E+00 8 Ca++ 0.1532698E-04 0.1532698E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.9107143E-04 0.1825619E-04 0.7281524E-04 0.0000000E+00 10 Fe++ 0.8631272E-05 0.3553342E-08 0.8627718E-05 0.0000000E+00 11 Na+ 0.1601020E-03 0.1601020E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0080000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5393E-06 -6.268 0.2005E-03 -3.698 2.673 0.6461E-04 hematite 0.3324E-05 -5.478 0.5308E-03 -3.275 7.077 0.1006E-03 lizardite 0.2427E-04 -4.615 0.6726E-02 -2.172 89.67 0.2584E-02 pyrite 0.3620E-06 -6.441 0.4343E-04 -4.362 0.5790 0.8666E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2174E-01 0.2174E-01 1.0000 -1.663 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9783E+00 0.9783E+00 1.0000 -0.010 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.007501 g Volume = 0.002758 cm3 Porosity: 99.7251% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0080000 g log = -2.0969 Original solution: 999.9992902 g Original solution / Rock added: 124999.91 (Water/Rock Ratio), log = 5.0969 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9891E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1075E-04 1.0005 0.3374E-06 0.3372E-06 CH4,gas 0.1519E-08 1.0008 0.4769E-10 0.4765E-10 H2,gas 0.6576E-05 1.0000 0.2063E-06 0.2063E-06 H2S,gas 0.1037E-06 0.9998 0.3251E-08 0.3252E-08 S2,gas 0.3085E-27 1.0000 0.9677E-29 0.9677E-29 CO,gas 0.6898E-15 1.0000 0.2164E-16 0.2164E-16 SO3,gas 0.2013E-45 1.0000 0.6313E-47 0.6313E-47 O2,gas 0.1091E-01 1.0000 0.3422E-03 0.3422E-03 SO2,gas 0.5790E-23 1.0000 0.1816E-24 0.1816E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 49 hematite 18.00 18.00 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.28 -7.47 -2.491 0.10194E+05 -6.472 3 CH4,gas 3.97 -7.35 -11.32 -2.830 0.15446E+05 -10.322 4 H2,gas 9.42 1.73 -7.69 -4.392 0.10485E+05 -6.686 5 H2S,gas -6.90 -16.39 -9.49 -4.744 0.12944E+05 -8.488 6 S2,gas -6.24 -36.25 -30.01 -4.618 0.40948E+05 -29.014 7 CO,gas 5.11 -12.55 -17.66 -5.435 0.24100E+05 -16.665 8 SO3,gas 24.88 -23.32 -48.20 -12.050 0.65758E+05 -47.200 9 O2,gas 66.26 -3.47 -69.72 -46.482 0.95123E+05 -68.724 10 SO2,gas 4.15 -21.59 -25.74 -6.864 0.35118E+05 -24.741 11 HCl,gas 7.30 -13.21 -20.52 -10.258 0.27991E+05 -20.517 19 ankerite -0.28 -4.89 -4.61 -0.768 0.62865E+04 22 aragonite 2.03 -0.47 -2.50 -0.832 0.34058E+04 23 brucite 16.44 13.89 -2.54 -0.509 0.34709E+04 24 calcite 1.87 -0.47 -2.34 -0.779 0.31886E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13207E+04 27 chlorite-Al-free 63.75 62.65 -1.10 -0.046 0.14978E+04 29 coesite -3.00 -5.18 -2.18 -0.725 0.29684E+04 31 cristobalite -3.11 -5.18 -2.07 -0.689 0.28196E+04 35 diopside 21.68 17.36 -4.32 -0.432 0.59003E+04 37 dolomite,ordered 3.05 -0.86 -3.91 -0.651 0.53299E+04 55 magnesite 2.40 -0.39 -2.79 -0.931 0.38096E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10538E+04 59 magnesioferrite 36.36 31.89 -4.47 -0.365 0.60961E+04 70 pyrrhotite -3.74 -6.53 -2.78 -0.927 0.37950E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.91 -0.702 0.26029E+04 72 quartz -3.75 -5.18 -1.43 -0.476 0.19492E+04 77 siderite -1.76 -4.42 -2.66 -0.887 0.36297E+04 81 talc 23.39 20.97 -2.43 -0.143 0.33091E+04 85 tridymite -3.25 -5.18 -1.92 -0.641 0.26231E+04 88 troilite-low -4.00 -6.53 -2.52 -0.840 0.34389E+04 92 wollastonite 13.43 8.64 -4.79 -0.958 0.65375E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.18 -1.66 -0.554 0.22684E+04 100 gypsum -4.58 -9.51 -4.93 -1.231 0.67197E+04 105 dolomite,disordered 4.07 -0.86 -4.93 -0.821 0.67212E+04 106 ferrous-oxide 13.53 9.87 -3.67 -0.917 0.50035E+04 110 silica-amorphous -2.46 -5.18 -2.72 -0.905 0.37050E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0080000 g New total amount of reactant added: 0.0090000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0090000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722825E-03 Osmotic coef. = 0.9912 True ionic strength = .2865547E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.46829E-09 -9.3295 0.45123E-09 -9.3456 0.96357E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96343E+00 -0.0162 4 SO4-- 0.24612E-04 -4.6089 0.22378E-04 -4.6502 0.90923E+00 -0.0413 5 HCO3- 0.11700E-04 -4.9318 0.11272E-04 -4.9480 0.96345E+00 -0.0162 6 HS- 0.93476E-07 -7.0293 0.90058E-07 -7.0455 0.96343E+00 -0.0162 7 H4SiO4 0.63077E-05 -5.2001 0.63077E-05 -5.2001 0.10000E+01 0.0000 8 Ca++ 0.15351E-04 -4.8139 0.13956E-04 -4.8552 0.90913E+00 -0.0414 9 Mg++ 0.18136E-04 -4.7415 0.16487E-04 -4.7829 0.90908E+00 -0.0414 10 Fe++ 0.16573E-08 -8.7806 0.15066E-08 -8.8220 0.90909E+00 -0.0414 11 Na+ 0.16008E-03 -3.7957 0.15423E-03 -3.8118 0.96343E+00 -0.0162 12 HSiO3- 0.20945E-05 -5.6789 0.20179E-05 -5.6951 0.96343E+00 -0.0162 13 Ca(HSiO3)+ 0.29848E-09 -9.5251 0.28757E-09 -9.5413 0.96345E+00 -0.0162 14 Mg(HSiO3)+ 0.62703E-09 -9.2027 0.60411E-09 -9.2189 0.96345E+00 -0.0162 15 NaHSiO3,aq 0.21034E-07 -7.6771 0.21034E-07 -7.6771 0.10000E+01 0.0000 16 CH4,aq 0.58327E-13 -13.2341 0.58323E-13 -13.2342 0.99994E+00 0.0000 21 CO,aq 0.20819E-19 -19.6815 0.20819E-19 -19.6815 0.10000E+01 0.0000 22 CO2,aq 0.11142E-07 -7.9530 0.11141E-07 -7.9531 0.99994E+00 0.0000 23 CO3-2 0.13020E-05 -5.8854 0.11838E-05 -5.9267 0.90920E+00 -0.0413 24 CaCO3,aq 0.34984E-07 -7.4561 0.34984E-07 -7.4561 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18145E-08 -8.7412 0.17482E-08 -8.7574 0.96345E+00 -0.0162 26 CaCl+ 0.98036E-09 -9.0086 0.94453E-09 -9.0248 0.96345E+00 -0.0162 27 CaCl2,aq 0.55680E-13 -13.2543 0.55680E-13 -13.2543 0.10000E+01 0.0000 28 CaOH+ 0.47028E-08 -8.3276 0.45309E-08 -8.3438 0.96345E+00 -0.0162 29 CaSO4,aq 0.40196E-07 -7.3958 0.40196E-07 -7.3958 0.10000E+01 0.0000 30 HCl,aq 0.11765E-13 -13.9294 0.11765E-13 -13.9294 0.10000E+01 0.0000 35 FeCl+ 0.14343E-12 -12.8434 0.13818E-12 -12.8595 0.96345E+00 -0.0162 38 FeO,aq 0.29212E-10 -10.5344 0.29212E-10 -10.5344 0.10000E+01 0.0000 39 FeOH+ 0.16863E-08 -8.7731 0.16246E-08 -8.7892 0.96345E+00 -0.0162 40 HFeO2- 0.10677E-09 -9.9715 0.10287E-09 -9.9877 0.96343E+00 -0.0162 41 FeO+ 0.16816E-14 -14.7743 0.16201E-14 -14.7905 0.96345E+00 -0.0162 43 FeO2- 0.87582E-12 -12.0576 0.84379E-12 -12.0738 0.96343E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16197E-09 -9.7906 0.16195E-09 -9.7906 0.99994E+00 0.0000 46 MgCO3,aq 0.18536E-07 -7.7320 0.18536E-07 -7.7320 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20899E-08 -8.6799 0.20135E-08 -8.6960 0.96345E+00 -0.0162 48 MgCl+ 0.16633E-08 -8.7790 0.16025E-08 -8.7952 0.96345E+00 -0.0162 49 MgOH+ 0.78655E-07 -7.1043 0.75780E-07 -7.1204 0.96345E+00 -0.0162 50 NaCl,aq 0.34167E-08 -8.4664 0.34167E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.21435E-08 -8.6689 0.21435E-08 -8.6689 0.10000E+01 0.0000 53 OH- 0.23458E-04 -4.6297 0.22600E-04 -4.6459 0.96342E+00 -0.0162 56 H2S,aq 0.39321E-09 -9.4054 0.39318E-09 -9.4054 0.99994E+00 0.0000 57 S2-2 0.79580E-17 -17.0992 0.72355E-17 -17.1405 0.90920E+00 -0.0413 63 SO3-2 0.12195E-14 -14.9138 0.11090E-14 -14.9551 0.90939E+00 -0.0412 64 HSO3- 0.82347E-17 -17.0844 0.79336E-17 -17.1005 0.96343E+00 -0.0162 65 HSO4- 0.99105E-12 -12.0039 0.95484E-12 -12.0201 0.96346E+00 -0.0162 67 S2O3-2 0.59665E-16 -16.2243 0.54247E-16 -16.2656 0.90920E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4682935E-09 -.2700573E-04 -.2721983E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000 3 Cl- 0.1379781E-03 0.1379842E-03 0.4891895E+01 5.4692 4 SO4-- 0.2461198E-04 0.2465213E-04 0.2368096E+01 14.0410 5 HCO3- 0.1169956E-04 0.1307017E-04 0.7974959E+00 4.3976 6 HS- 0.9347582E-07 0.9390927E-07 0.3105731E-02 2.3001 7 H4SiO4 0.6307696E-05 0.8424179E-05 0.8096838E+00 -5.2001 8 Ca++ 0.1535120E-04 0.1543417E-04 0.6185635E+00 13.8360 9 Mg++ 0.1813590E-04 0.1823747E-04 0.4433841E+00 13.9083 10 Fe++ 0.1657297E-08 0.3482074E-08 0.1944611E-03 9.8692 11 Na+ 0.1600814E-03 0.1601080E-03 0.3680807E+01 5.5338 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2129847E-03 -.2700537E-04 -.1859793E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550754E+02 0.3575770E-04 0.0000000E+00 3 Cl- 0.1379823E-03 0.1379823E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2569330E-04 0.2465181E-04 0.1041487E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1186984E-06 0.9390804E-07 -.2126065E-06 0.0000000E+00 7 H4SiO4 0.6576232E-04 0.8424068E-05 0.5733825E-04 0.0000000E+00 8 Ca++ 0.1543397E-04 0.1543397E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1024554E-03 0.1823723E-04 0.8421813E-04 0.0000000E+00 10 Fe++ 0.9710181E-05 0.3482029E-08 0.9706698E-05 0.0000000E+00 11 Na+ 0.1601059E-03 0.1601059E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0090000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5964E-06 -6.224 0.2217E-03 -3.654 2.563 0.7145E-04 hematite 0.3752E-05 -5.426 0.5991E-03 -3.222 6.926 0.1136E-03 lizardite 0.2807E-04 -4.552 0.7779E-02 -2.109 89.94 0.2989E-02 pyrite 0.4144E-06 -6.383 0.4972E-04 -4.303 0.5749 0.9921E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2080E-01 0.2080E-01 1.0000 -1.682 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9792E+00 0.9792E+00 1.0000 -0.009 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.008650 g Volume = 0.003183 cm3 Porosity: 99.6828% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0090000 g log = -2.0458 Original solution: 999.9992902 g Original solution / Rock added: 111111.03 (Water/Rock Ratio), log = 5.0458 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9893E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1054E-04 1.0005 0.3306E-06 0.3305E-06 CH4,gas 0.1555E-08 1.0008 0.4880E-10 0.4877E-10 H2,gas 0.6649E-05 1.0000 0.2085E-06 0.2085E-06 H2S,gas 0.1040E-06 0.9998 0.3260E-08 0.3261E-08 S2,gas 0.3036E-27 1.0000 0.9521E-29 0.9521E-29 CO,gas 0.6835E-15 1.0000 0.2143E-16 0.2143E-16 SO3,gas 0.1933E-45 1.0000 0.6063E-47 0.6063E-47 O2,gas 0.1068E-01 1.0000 0.3348E-03 0.3348E-03 SO2,gas 0.5622E-23 1.0000 0.1763E-24 0.1763E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.00000E+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 -14.29 -7.48 -2.494 0.10206E+05 -6.481 3 CH4,gas 3.97 -7.34 -11.31 -2.828 0.15432E+05 -10.312 4 H2,gas 9.42 1.74 -7.68 -4.389 0.10479E+05 -6.681 5 H2S,gas -6.90 -16.39 -9.49 -4.743 0.12943E+05 -8.487 6 S2,gas -6.24 -36.26 -30.02 -4.619 0.40958E+05 -29.021 7 CO,gas 5.11 -12.56 -17.67 -5.437 0.24105E+05 -16.669 8 SO3,gas 24.88 -23.34 -48.22 -12.054 0.65782E+05 -47.217 9 O2,gas 66.26 -3.48 -69.73 -46.489 0.95136E+05 -68.733 10 SO2,gas 4.15 -21.60 -25.75 -6.868 0.35135E+05 -24.754 11 HCl,gas 7.30 -13.22 -20.52 -10.262 0.28001E+05 -20.525 19 ankerite -0.28 -4.88 -4.60 -0.767 0.62814E+04 22 aragonite 2.03 -0.46 -2.49 -0.829 0.33921E+04 23 brucite 16.44 13.91 -2.53 -0.506 0.34500E+04 24 calcite 1.87 -0.46 -2.33 -0.776 0.31748E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13196E+04 27 chlorite-Al-free 63.75 62.65 -1.10 -0.046 0.14956E+04 29 coesite -3.00 -5.20 -2.20 -0.733 0.29992E+04 31 cristobalite -3.11 -5.20 -2.09 -0.696 0.28504E+04 35 diopside 21.68 17.34 -4.34 -0.434 0.59153E+04 37 dolomite,ordered 3.05 -0.84 -3.89 -0.648 0.53072E+04 55 magnesite 2.40 -0.39 -2.79 -0.929 0.38006E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10506E+04 59 magnesioferrite 36.36 31.91 -4.45 -0.364 0.60751E+04 70 pyrrhotite -3.74 -6.52 -2.78 -0.926 0.37902E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.91 -0.701 0.25993E+04 72 quartz -3.75 -5.20 -1.45 -0.484 0.19800E+04 77 siderite -1.76 -4.42 -2.67 -0.889 0.36384E+04 81 talc 23.39 20.92 -2.47 -0.145 0.33696E+04 85 tridymite -3.25 -5.20 -1.95 -0.648 0.26539E+04 88 troilite-low -4.00 -6.52 -2.52 -0.839 0.34341E+04 92 wollastonite 13.43 8.64 -4.80 -0.959 0.65427E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.20 -1.69 -0.562 0.22992E+04 100 gypsum -4.58 -9.51 -4.92 -1.231 0.67180E+04 105 dolomite,disordered 4.07 -0.84 -4.91 -0.818 0.66984E+04 106 ferrous-oxide 13.53 9.87 -3.67 -0.916 0.50003E+04 110 silica-amorphous -2.46 -5.20 -2.74 -0.913 0.37358E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0090000 g New total amount of reactant added: 0.0100000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0100000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722655E-03 Osmotic coef. = 0.9912 True ionic strength = .2867466E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.45980E-09 -9.3374 0.44304E-09 -9.3536 0.96356E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96342E+00 -0.0162 4 SO4-- 0.24510E-04 -4.6107 0.22285E-04 -4.6520 0.90920E+00 -0.0413 5 HCO3- 0.11677E-04 -4.9327 0.11250E-04 -4.9488 0.96344E+00 -0.0162 6 HS- 0.95463E-07 -7.0202 0.91972E-07 -7.0363 0.96343E+00 -0.0162 7 H4SiO4 0.59847E-05 -5.2230 0.59847E-05 -5.2230 0.10000E+01 0.0000 8 Ca++ 0.15457E-04 -4.8109 0.14052E-04 -4.8523 0.90911E+00 -0.0414 9 Mg++ 0.18119E-04 -4.7419 0.16471E-04 -4.7833 0.90905E+00 -0.0414 10 Fe++ 0.16064E-08 -8.7941 0.14604E-08 -8.8355 0.90907E+00 -0.0414 11 Na+ 0.16009E-03 -3.7956 0.15423E-03 -3.8118 0.96342E+00 -0.0162 12 HSiO3- 0.20240E-05 -5.6938 0.19500E-05 -5.7100 0.96342E+00 -0.0162 13 Ca(HSiO3)+ 0.29042E-09 -9.5370 0.27980E-09 -9.5532 0.96344E+00 -0.0162 14 Mg(HSiO3)+ 0.60534E-09 -9.2180 0.58321E-09 -9.2342 0.96344E+00 -0.0162 15 NaHSiO3,aq 0.20326E-07 -7.6919 0.20326E-07 -7.6919 0.10000E+01 0.0000 16 CH4,aq 0.59701E-13 -13.2240 0.59697E-13 -13.2240 0.99994E+00 0.0000 21 CO,aq 0.20625E-19 -19.6856 0.20625E-19 -19.6856 0.10000E+01 0.0000 22 CO2,aq 0.10919E-07 -7.9618 0.10918E-07 -7.9619 0.99994E+00 0.0000 23 CO3-2 0.13236E-05 -5.8782 0.12034E-05 -5.9196 0.90918E+00 -0.0414 24 CaCO3,aq 0.35807E-07 -7.4460 0.35807E-07 -7.4460 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18235E-08 -8.7391 0.17568E-08 -8.7553 0.96344E+00 -0.0162 26 CaCl+ 0.98711E-09 -9.0056 0.95103E-09 -9.0218 0.96344E+00 -0.0162 27 CaCl2,aq 0.56063E-13 -13.2513 0.56063E-13 -13.2513 0.10000E+01 0.0000 28 CaOH+ 0.48227E-08 -8.3167 0.46464E-08 -8.3329 0.96344E+00 -0.0162 29 CaSO4,aq 0.40305E-07 -7.3946 0.40305E-07 -7.3946 0.10000E+01 0.0000 30 HCl,aq 0.11551E-13 -13.9374 0.11551E-13 -13.9374 0.10000E+01 0.0000 35 FeCl+ 0.13902E-12 -12.8569 0.13394E-12 -12.8731 0.96344E+00 -0.0162 38 FeO,aq 0.29372E-10 -10.5321 0.29372E-10 -10.5321 0.10000E+01 0.0000 39 FeOH+ 0.16647E-08 -8.7787 0.16038E-08 -8.7948 0.96344E+00 -0.0162 40 HFeO2- 0.10934E-09 -9.9612 0.10534E-09 -9.9774 0.96342E+00 -0.0162 41 FeO+ 0.16511E-14 -14.7822 0.15907E-14 -14.7984 0.96344E+00 -0.0162 43 FeO2- 0.89201E-12 -12.0496 0.85939E-12 -12.0658 0.96342E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16374E-09 -9.7859 0.16373E-09 -9.7859 0.99994E+00 0.0000 46 MgCO3,aq 0.18824E-07 -7.7253 0.18824E-07 -7.7253 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20839E-08 -8.6811 0.20077E-08 -8.6973 0.96344E+00 -0.0162 48 MgCl+ 0.16617E-08 -8.7794 0.16010E-08 -8.7956 0.96344E+00 -0.0162 49 MgOH+ 0.80032E-07 -7.0967 0.77106E-07 -7.1129 0.96344E+00 -0.0162 50 NaCl,aq 0.34168E-08 -8.4664 0.34168E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.21832E-08 -8.6609 0.21832E-08 -8.6609 0.10000E+01 0.0000 53 OH- 0.23892E-04 -4.6218 0.23018E-04 -4.6379 0.96341E+00 -0.0162 56 H2S,aq 0.39428E-09 -9.4042 0.39425E-09 -9.4042 0.99994E+00 0.0000 57 S2-2 0.82103E-17 -17.0856 0.74647E-17 -17.1270 0.90918E+00 -0.0414 63 SO3-2 0.12278E-14 -14.9109 0.11165E-14 -14.9521 0.90937E+00 -0.0413 64 HSO3- 0.81398E-17 -17.0894 0.78421E-17 -17.1056 0.96342E+00 -0.0162 65 HSO4- 0.96902E-12 -12.0137 0.93361E-12 -12.0298 0.96346E+00 -0.0162 67 S2O3-2 0.59580E-16 -16.2249 0.54169E-16 -16.2663 0.90918E+00 -0.0414 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4597984E-09 -.2739260E-04 -.2760978E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000 3 Cl- 0.1379790E-03 0.1379851E-03 0.4891928E+01 5.4772 4 SO4-- 0.2451029E-04 0.2455056E-04 0.2358338E+01 14.0551 5 HCO3- 0.1167712E-04 0.1307017E-04 0.7974961E+00 4.4047 6 HS- 0.9546329E-07 0.9589826E-07 0.3171510E-02 2.3172 7 H4SiO4 0.5984743E-05 0.8029992E-05 0.7717969E+00 -5.2230 8 Ca++ 0.1545713E-04 0.1554117E-04 0.6228516E+00 13.8548 9 Mg++ 0.1811871E-04 0.1822191E-04 0.4430060E+00 13.9238 10 Fe++ 0.1606448E-08 0.3412404E-08 0.1905703E-03 9.8716 11 Na+ 0.1600860E-03 0.1601119E-03 0.3680897E+01 5.5417 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2380985E-03 -.2739224E-04 -.2107063E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550753E+02 0.4042767E-04 0.0000000E+00 3 Cl- 0.1379832E-03 0.1379832E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2571428E-04 0.2455023E-04 0.1164049E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1318871E-06 0.9589698E-07 -.2277841E-06 0.0000000E+00 7 H4SiO4 0.7306924E-04 0.8029885E-05 0.6503936E-04 0.0000000E+00 8 Ca++ 0.1554096E-04 0.1554096E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1138393E-03 0.1822167E-04 0.9561761E-04 0.0000000E+00 10 Fe++ 0.1078909E-04 0.3412359E-08 0.1078568E-04 0.0000000E+00 11 Na+ 0.1601098E-03 0.1601098E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0100000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6471E-06 -6.189 0.2406E-03 -3.619 2.455 0.7752E-04 hematite 0.4188E-05 -5.378 0.6688E-03 -3.175 6.826 0.1268E-03 lizardite 0.3187E-04 -4.497 0.8832E-02 -2.054 90.15 0.3393E-02 pyrite 0.4681E-06 -6.330 0.5617E-04 -4.251 0.5733 0.1121E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1990E-01 0.1990E-01 1.0000 -1.701 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9801E+00 0.9801E+00 1.0000 -0.009 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.009798 g Volume = 0.003609 cm3 Porosity: 99.6406% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0100000 g log = -2.0000 Original solution: 999.9992902 g Original solution / Rock added: 99999.93 (Water/Rock Ratio), log = 5.0000 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9895E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1033E-04 1.0005 0.3240E-06 0.3239E-06 CH4,gas 0.1592E-08 1.0008 0.4995E-10 0.4992E-10 H2,gas 0.6723E-05 1.0000 0.2108E-06 0.2108E-06 H2S,gas 0.1043E-06 0.9998 0.3269E-08 0.3270E-08 S2,gas 0.2988E-27 1.0000 0.9367E-29 0.9367E-29 CO,gas 0.6773E-15 1.0000 0.2124E-16 0.2124E-16 SO3,gas 0.1856E-45 1.0000 0.5820E-47 0.5820E-47 O2,gas 0.1045E-01 1.0000 0.3276E-03 0.3276E-03 SO2,gas 0.5457E-23 1.0000 0.1711E-24 0.1711E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.30 -7.49 -2.496 0.10218E+05 -6.489 3 CH4,gas 3.97 -7.33 -11.30 -2.825 0.15418E+05 -10.301 4 H2,gas 9.42 1.74 -7.68 -4.386 0.10472E+05 -6.676 5 H2S,gas -6.90 -16.39 -9.49 -4.743 0.12941E+05 -8.486 6 S2,gas -6.24 -36.26 -30.03 -4.620 0.40967E+05 -29.028 7 CO,gas 5.11 -12.56 -17.67 -5.438 0.24111E+05 -16.673 8 SO3,gas 24.88 -23.36 -48.24 -12.059 0.65806E+05 -47.235 9 O2,gas 66.26 -3.48 -69.74 -46.495 0.95149E+05 -68.743 10 SO2,gas 4.15 -21.62 -25.77 -6.871 0.35153E+05 -24.767 11 HCl,gas 7.30 -13.23 -20.53 -10.266 0.28012E+05 -20.533 19 ankerite -0.28 -4.88 -4.60 -0.767 0.62764E+04 22 aragonite 2.03 -0.45 -2.48 -0.825 0.33783E+04 23 brucite 16.44 13.92 -2.51 -0.503 0.34289E+04 24 calcite 1.87 -0.45 -2.32 -0.772 0.31610E+04 25 chrysotile 32.29 31.33 -0.97 -0.081 0.13185E+04 27 chlorite-Al-free 63.75 62.65 -1.09 -0.046 0.14934E+04 29 coesite -3.00 -5.22 -2.22 -0.740 0.30303E+04 31 cristobalite -3.11 -5.22 -2.11 -0.704 0.28815E+04 35 diopside 21.68 17.33 -4.35 -0.435 0.59307E+04 37 dolomite,ordered 3.05 -0.83 -3.87 -0.646 0.52843E+04 55 magnesite 2.40 -0.38 -2.78 -0.926 0.37915E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10474E+04 59 magnesioferrite 36.36 31.92 -4.44 -0.362 0.60540E+04 70 pyrrhotite -3.74 -6.52 -2.77 -0.925 0.37854E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.700 0.25957E+04 72 quartz -3.75 -5.22 -1.47 -0.491 0.20111E+04 77 siderite -1.76 -4.43 -2.67 -0.891 0.36471E+04 81 talc 23.39 20.88 -2.51 -0.148 0.34308E+04 85 tridymite -3.25 -5.22 -1.97 -0.656 0.26850E+04 88 troilite-low -4.00 -6.52 -2.51 -0.838 0.34293E+04 92 wollastonite 13.43 8.63 -4.80 -0.960 0.65480E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.22 -1.71 -0.569 0.23304E+04 100 gypsum -4.58 -9.50 -4.92 -1.231 0.67164E+04 105 dolomite,disordered 4.07 -0.83 -4.89 -0.816 0.66755E+04 106 ferrous-oxide 13.53 9.87 -3.66 -0.916 0.49970E+04 110 silica-amorphous -2.46 -5.22 -2.76 -0.920 0.37669E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0100000 g New total amount of reactant added: 0.0110000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0110000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722510E-03 Osmotic coef. = 0.9912 True ionic strength = .2869474E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.45142E-09 -9.3454 0.43497E-09 -9.3615 0.96356E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96342E+00 -0.0162 4 SO4-- 0.24406E-04 -4.6125 0.22190E-04 -4.6538 0.90918E+00 -0.0413 5 HCO3- 0.11654E-04 -4.9335 0.11228E-04 -4.9497 0.96343E+00 -0.0162 6 HS- 0.97504E-07 -7.0110 0.93937E-07 -7.0272 0.96342E+00 -0.0162 7 H4SiO4 0.56749E-05 -5.2460 0.56749E-05 -5.2460 0.10000E+01 0.0000 8 Ca++ 0.15563E-04 -4.8079 0.14148E-04 -4.8493 0.90908E+00 -0.0414 9 Mg++ 0.18105E-04 -4.7422 0.16458E-04 -4.7836 0.90903E+00 -0.0414 10 Fe++ 0.15569E-08 -8.8077 0.14153E-08 -8.8491 0.90904E+00 -0.0414 11 Na+ 0.16009E-03 -3.7956 0.15423E-03 -3.8118 0.96341E+00 -0.0162 12 HSiO3- 0.19549E-05 -5.7089 0.18834E-05 -5.7251 0.96342E+00 -0.0162 13 Ca(HSiO3)+ 0.28242E-09 -9.5491 0.27209E-09 -9.5653 0.96344E+00 -0.0162 14 Mg(HSiO3)+ 0.58421E-09 -9.2334 0.56285E-09 -9.2496 0.96344E+00 -0.0162 15 NaHSiO3,aq 0.19632E-07 -7.7070 0.19632E-07 -7.7070 0.10000E+01 0.0000 16 CH4,aq 0.61117E-13 -13.2138 0.61114E-13 -13.2139 0.99994E+00 0.0000 21 CO,aq 0.20432E-19 -19.6897 0.20432E-19 -19.6897 0.10000E+01 0.0000 22 CO2,aq 0.10698E-07 -7.9707 0.10698E-07 -7.9707 0.99994E+00 0.0000 23 CO3-2 0.13456E-05 -5.8711 0.12233E-05 -5.9125 0.90915E+00 -0.0414 24 CaCO3,aq 0.36649E-07 -7.4359 0.36649E-07 -7.4359 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18323E-08 -8.7370 0.17653E-08 -8.7532 0.96344E+00 -0.0162 26 CaCl+ 0.99386E-09 -9.0027 0.95752E-09 -9.0189 0.96344E+00 -0.0162 27 CaCl2,aq 0.56446E-13 -13.2484 0.56446E-13 -13.2484 0.10000E+01 0.0000 28 CaOH+ 0.49458E-08 -8.3058 0.47650E-08 -8.3219 0.96344E+00 -0.0162 29 CaSO4,aq 0.40406E-07 -7.3936 0.40406E-07 -7.3936 0.10000E+01 0.0000 30 HCl,aq 0.11340E-13 -13.9454 0.11340E-13 -13.9454 0.10000E+01 0.0000 35 FeCl+ 0.13474E-12 -12.8705 0.12981E-12 -12.8867 0.96344E+00 -0.0162 38 FeO,aq 0.29533E-10 -10.5297 0.29533E-10 -10.5297 0.10000E+01 0.0000 39 FeOH+ 0.16433E-08 -8.7843 0.15832E-08 -8.8005 0.96344E+00 -0.0162 40 HFeO2- 0.11198E-09 -9.9509 0.10789E-09 -9.9670 0.96342E+00 -0.0162 41 FeO+ 0.16210E-14 -14.7902 0.15617E-14 -14.8064 0.96344E+00 -0.0162 43 FeO2- 0.90859E-12 -12.0416 0.87535E-12 -12.0578 0.96342E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16554E-09 -9.7811 0.16553E-09 -9.7811 0.99994E+00 0.0000 46 MgCO3,aq 0.19121E-07 -7.7185 0.19121E-07 -7.7185 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20782E-08 -8.6823 0.20022E-08 -8.6985 0.96344E+00 -0.0162 48 MgCl+ 0.16604E-08 -8.7798 0.15997E-08 -8.7960 0.96344E+00 -0.0162 49 MgOH+ 0.81455E-07 -7.0891 0.78477E-07 -7.1053 0.96344E+00 -0.0162 50 NaCl,aq 0.34169E-08 -8.4664 0.34169E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.22238E-08 -8.6529 0.22238E-08 -8.6529 0.10000E+01 0.0000 53 OH- 0.24336E-04 -4.6138 0.23445E-04 -4.6299 0.96341E+00 -0.0162 56 H2S,aq 0.39536E-09 -9.4030 0.39533E-09 -9.4030 0.99994E+00 0.0000 57 S2-2 0.84719E-17 -17.0720 0.77022E-17 -17.1134 0.90915E+00 -0.0414 63 SO3-2 0.12360E-14 -14.9080 0.11240E-14 -14.9492 0.90935E+00 -0.0413 64 HSO3- 0.80449E-17 -17.0945 0.77506E-17 -17.1107 0.96342E+00 -0.0162 65 HSO4- 0.94729E-12 -12.0235 0.91267E-12 -12.0397 0.96345E+00 -0.0162 67 S2O3-2 0.59490E-16 -16.2256 0.54085E-16 -16.2669 0.90915E+00 -0.0414 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4514168E-09 -.2779160E-04 -.2801194E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000 3 Cl- 0.1379799E-03 0.1379860E-03 0.4891961E+01 5.4852 4 SO4-- 0.2440620E-04 0.2444656E-04 0.2348349E+01 14.0692 5 HCO3- 0.1165424E-04 0.1307018E-04 0.7974962E+00 4.4119 6 HS- 0.9750381E-07 0.9794031E-07 0.3239044E-02 2.3344 7 H4SiO4 0.5674929E-05 0.7650337E-05 0.7353066E+00 -5.2460 8 Ca++ 0.1556305E-04 0.1564816E-04 0.6271396E+00 13.8738 9 Mg++ 0.1810513E-04 0.1821003E-04 0.4427171E+00 13.9395 10 Fe++ 0.1556941E-08 0.3344348E-08 0.1867696E-03 9.8739 11 Na+ 0.1600905E-03 0.1601158E-03 0.3680987E+01 5.5497 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2632124E-03 -.2779123E-04 -.2354211E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550753E+02 0.4510614E-04 0.0000000E+00 3 Cl- 0.1379842E-03 0.1379842E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2573526E-04 0.2444623E-04 0.1289024E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1450758E-06 0.9793900E-07 -.2430148E-06 0.0000000E+00 7 H4SiO4 0.8037617E-04 0.7650234E-05 0.7272593E-04 0.0000000E+00 8 Ca++ 0.1564795E-04 0.1564795E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1252232E-03 0.1820979E-04 0.1070134E-03 0.0000000E+00 10 Fe++ 0.1186800E-04 0.3344303E-08 0.1186465E-04 0.0000000E+00 11 Na+ 0.1601136E-03 0.1601136E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3388E-20 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0110000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6918E-06 -6.160 0.2572E-03 -3.590 2.350 0.8288E-04 hematite 0.4633E-05 -5.334 0.7399E-03 -3.131 6.760 0.1402E-03 lizardite 0.3567E-04 -4.448 0.9885E-02 -2.005 90.32 0.3797E-02 pyrite 0.5230E-06 -6.281 0.6275E-04 -4.202 0.5733 0.1252E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1903E-01 0.1903E-01 1.0000 -1.721 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9810E+00 0.9810E+00 1.0000 -0.008 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.010945 g Volume = 0.004033 cm3 Porosity: 99.5985% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0110000 g log = -1.9586 Original solution: 999.9992902 g Original solution / Rock added: 90909.03 (Water/Rock Ratio), log = 4.9586 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9898E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1012E-04 1.0005 0.3175E-06 0.3173E-06 CH4,gas 0.1630E-08 1.0008 0.5114E-10 0.5110E-10 H2,gas 0.6799E-05 1.0000 0.2131E-06 0.2131E-06 H2S,gas 0.1046E-06 0.9998 0.3278E-08 0.3279E-08 S2,gas 0.2940E-27 1.0000 0.9214E-29 0.9214E-29 CO,gas 0.6711E-15 1.0000 0.2104E-16 0.2104E-16 SO3,gas 0.1782E-45 1.0000 0.5586E-47 0.5586E-47 O2,gas 0.1023E-01 1.0000 0.3205E-03 0.3205E-03 SO2,gas 0.5297E-23 1.0000 0.1660E-24 0.1660E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.31 -7.50 -2.499 0.10230E+05 -6.498 3 CH4,gas 3.97 -7.32 -11.29 -2.823 0.15404E+05 -10.291 4 H2,gas 9.42 1.75 -7.67 -4.384 0.10466E+05 -6.671 5 H2S,gas -6.90 -16.39 -9.48 -4.742 0.12939E+05 -8.484 6 S2,gas -6.24 -36.27 -30.04 -4.621 0.40977E+05 -29.036 7 CO,gas 5.11 -12.56 -17.68 -5.439 0.24117E+05 -16.677 8 SO3,gas 24.88 -23.38 -48.25 -12.063 0.65831E+05 -47.253 9 O2,gas 66.26 -3.49 -69.75 -46.501 0.95162E+05 -68.752 10 SO2,gas 4.15 -21.63 -25.78 -6.875 0.35171E+05 -24.780 11 HCl,gas 7.30 -13.24 -20.54 -10.270 0.28023E+05 -20.541 19 ankerite -0.28 -4.87 -4.60 -0.766 0.62715E+04 22 aragonite 2.03 -0.44 -2.47 -0.822 0.33645E+04 23 brucite 16.44 13.94 -2.50 -0.500 0.34075E+04 24 calcite 1.87 -0.44 -2.31 -0.769 0.31473E+04 25 chrysotile 32.29 31.33 -0.97 -0.080 0.13174E+04 27 chlorite-Al-free 63.75 62.65 -1.09 -0.046 0.14913E+04 29 coesite -3.00 -5.25 -2.24 -0.748 0.30618E+04 31 cristobalite -3.11 -5.25 -2.14 -0.712 0.29130E+04 35 diopside 21.68 17.32 -4.36 -0.436 0.59465E+04 37 dolomite,ordered 3.05 -0.81 -3.86 -0.643 0.52612E+04 55 magnesite 2.40 -0.37 -2.77 -0.924 0.37822E+04 56 magnetite 28.64 27.87 -0.77 -0.062 0.10441E+04 59 magnesioferrite 36.36 31.94 -4.42 -0.361 0.60327E+04 70 pyrrhotite -3.74 -6.51 -2.77 -0.924 0.37805E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.699 0.25920E+04 72 quartz -3.75 -5.25 -1.50 -0.499 0.20426E+04 77 siderite -1.76 -4.44 -2.68 -0.893 0.36560E+04 81 talc 23.39 20.83 -2.56 -0.151 0.34927E+04 85 tridymite -3.25 -5.25 -1.99 -0.664 0.27165E+04 88 troilite-low -4.00 -6.51 -2.51 -0.837 0.34244E+04 92 wollastonite 13.43 8.63 -4.80 -0.961 0.65537E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.25 -1.73 -0.577 0.23619E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67149E+04 105 dolomite,disordered 4.07 -0.81 -4.88 -0.813 0.66525E+04 106 ferrous-oxide 13.53 9.87 -3.66 -0.915 0.49938E+04 110 silica-amorphous -2.46 -5.25 -2.78 -0.928 0.37984E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0110000 g New total amount of reactant added: 0.0120000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0120000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722399E-03 Osmotic coef. = 0.9912 True ionic strength = .2871580E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44315E-09 -9.3535 0.42699E-09 -9.3696 0.96355E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96341E+00 -0.0162 4 SO4-- 0.24300E-04 -4.6144 0.22092E-04 -4.6558 0.90916E+00 -0.0414 5 HCO3- 0.11631E-04 -4.9344 0.11206E-04 -4.9506 0.96343E+00 -0.0162 6 HS- 0.99599E-07 -7.0017 0.95955E-07 -7.0179 0.96341E+00 -0.0162 7 H4SiO4 0.53778E-05 -5.2694 0.53778E-05 -5.2694 0.10000E+01 0.0000 8 Ca++ 0.15669E-04 -4.8050 0.14244E-04 -4.8464 0.90906E+00 -0.0414 9 Mg++ 0.18095E-04 -4.7424 0.16449E-04 -4.7839 0.90900E+00 -0.0414 10 Fe++ 0.15087E-08 -8.8214 0.13715E-08 -8.8628 0.90902E+00 -0.0414 11 Na+ 0.16010E-03 -3.7956 0.15424E-03 -3.8118 0.96341E+00 -0.0162 12 HSiO3- 0.18872E-05 -5.7242 0.18181E-05 -5.7404 0.96341E+00 -0.0162 13 Ca(HSiO3)+ 0.27447E-09 -9.5615 0.26444E-09 -9.5777 0.96343E+00 -0.0162 14 Mg(HSiO3)+ 0.56365E-09 -9.2490 0.54303E-09 -9.2652 0.96343E+00 -0.0162 15 NaHSiO3,aq 0.18952E-07 -7.7223 0.18952E-07 -7.7223 0.10000E+01 0.0000 16 CH4,aq 0.62579E-13 -13.2036 0.62575E-13 -13.2036 0.99994E+00 0.0000 21 CO,aq 0.20239E-19 -19.6938 0.20239E-19 -19.6938 0.10000E+01 0.0000 22 CO2,aq 0.10481E-07 -7.9796 0.10480E-07 -7.9796 0.99994E+00 0.0000 23 CO3-2 0.13680E-05 -5.8639 0.12437E-05 -5.9053 0.90913E+00 -0.0414 24 CaCO3,aq 0.37510E-07 -7.4259 0.37510E-07 -7.4259 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18410E-08 -8.7349 0.17737E-08 -8.7511 0.96343E+00 -0.0162 26 CaCl+ 0.10006E-08 -8.9997 0.96401E-09 -9.0159 0.96343E+00 -0.0162 27 CaCl2,aq 0.56828E-13 -13.2454 0.56828E-13 -13.2454 0.10000E+01 0.0000 28 CaOH+ 0.50723E-08 -8.2948 0.48868E-08 -8.3110 0.96343E+00 -0.0162 29 CaSO4,aq 0.40502E-07 -7.3925 0.40502E-07 -7.3925 0.10000E+01 0.0000 30 HCl,aq 0.11133E-13 -13.9534 0.11133E-13 -13.9534 0.10000E+01 0.0000 35 FeCl+ 0.13056E-12 -12.8842 0.12579E-12 -12.9004 0.96343E+00 -0.0162 38 FeO,aq 0.29697E-10 -10.5273 0.29697E-10 -10.5273 0.10000E+01 0.0000 39 FeOH+ 0.16221E-08 -8.7899 0.15628E-08 -8.8061 0.96343E+00 -0.0162 40 HFeO2- 0.11470E-09 -9.9404 0.11051E-09 -9.9566 0.96341E+00 -0.0162 41 FeO+ 0.15913E-14 -14.7983 0.15331E-14 -14.8144 0.96343E+00 -0.0162 43 FeO2- 0.92555E-12 -12.0336 0.89169E-12 -12.0498 0.96341E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16738E-09 -9.7763 0.16737E-09 -9.7763 0.99994E+00 0.0000 46 MgCO3,aq 0.19428E-07 -7.7116 0.19428E-07 -7.7116 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20728E-08 -8.6834 0.19970E-08 -8.6996 0.96343E+00 -0.0162 48 MgCl+ 0.16595E-08 -8.7800 0.15988E-08 -8.7962 0.96343E+00 -0.0162 49 MgOH+ 0.82930E-07 -7.0813 0.79897E-07 -7.0975 0.96343E+00 -0.0162 50 NaCl,aq 0.34169E-08 -8.4664 0.34169E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.22653E-08 -8.6449 0.22653E-08 -8.6449 0.10000E+01 0.0000 53 OH- 0.24790E-04 -4.6057 0.23883E-04 -4.6219 0.96340E+00 -0.0162 56 H2S,aq 0.39645E-09 -9.4018 0.39643E-09 -9.4018 0.99994E+00 0.0000 57 S2-2 0.87430E-17 -17.0583 0.79485E-17 -17.0997 0.90913E+00 -0.0414 63 SO3-2 0.12443E-14 -14.9051 0.11315E-14 -14.9464 0.90932E+00 -0.0413 64 HSO3- 0.79502E-17 -17.0996 0.76593E-17 -17.1158 0.96341E+00 -0.0162 65 HSO4- 0.92586E-12 -12.0335 0.89202E-12 -12.0496 0.96344E+00 -0.0162 67 S2O3-2 0.59394E-16 -16.2263 0.53997E-16 -16.2676 0.90913E+00 -0.0414 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4431476E-09 -.2820301E-04 -.2842661E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000 3 Cl- 0.1379809E-03 0.1379869E-03 0.4891994E+01 5.4932 4 SO4-- 0.2429983E-04 0.2434029E-04 0.2338140E+01 14.0834 5 HCO3- 0.1163088E-04 0.1307018E-04 0.7974963E+00 4.4190 6 HS- 0.9959903E-07 0.1000371E-06 0.3308388E-02 2.3516 7 H4SiO4 0.5377804E-05 0.7284745E-05 0.7001680E+00 -5.2694 8 Ca++ 0.1566895E-04 0.1575515E-04 0.6314277E+00 13.8928 9 Mg++ 0.1809544E-04 0.1820210E-04 0.4425242E+00 13.9553 10 Fe++ 0.1508746E-08 0.3277875E-08 0.1830574E-03 9.8763 11 Na+ 0.1600950E-03 0.1601197E-03 0.3681076E+01 5.5578 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2883262E-03 -.2820263E-04 -.2601236E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550752E+02 0.4979250E-04 0.0000000E+00 3 Cl- 0.1379851E-03 0.1379851E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2575624E-04 0.2433996E-04 0.1416281E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1582646E-06 0.1000357E-06 -.2583003E-06 0.0000000E+00 7 H4SiO4 0.8768309E-04 0.7284646E-05 0.8039844E-04 0.0000000E+00 8 Ca++ 0.1575494E-04 0.1575494E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1366071E-03 0.1820185E-04 0.1184053E-03 0.0000000E+00 10 Fe++ 0.1294691E-04 0.3277831E-08 0.1294363E-04 0.0000000E+00 11 Na+ 0.1601175E-03 0.1601175E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0120000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7308E-06 -6.136 0.2717E-03 -3.566 2.247 0.8755E-04 hematite 0.5086E-05 -5.294 0.8123E-03 -3.090 6.718 0.1540E-03 lizardite 0.3947E-04 -4.404 0.1094E-01 -1.961 90.46 0.4202E-02 pyrite 0.5790E-06 -6.237 0.6947E-04 -4.158 0.5746 0.1386E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1818E-01 0.1818E-01 1.0000 -1.740 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9818E+00 0.9818E+00 1.0000 -0.008 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.012090 g Volume = 0.004457 cm3 Porosity: 99.5564% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0120000 g log = -1.9208 Original solution: 999.9992902 g Original solution / Rock added: 83333.27 (Water/Rock Ratio), log = 4.9208 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9900E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9921E-05 1.0005 0.3110E-06 0.3109E-06 CH4,gas 0.1670E-08 1.0008 0.5236E-10 0.5232E-10 H2,gas 0.6876E-05 1.0000 0.2155E-06 0.2155E-06 H2S,gas 0.1049E-06 0.9998 0.3287E-08 0.3288E-08 S2,gas 0.2892E-27 1.0000 0.9063E-29 0.9063E-29 CO,gas 0.6650E-15 1.0000 0.2084E-16 0.2084E-16 SO3,gas 0.1710E-45 1.0000 0.5359E-47 0.5359E-47 O2,gas 0.1001E-01 1.0000 0.3135E-03 0.3135E-03 SO2,gas 0.5139E-23 1.0000 0.1611E-24 0.1611E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.32 -7.51 -2.502 0.10242E+05 -6.507 3 CH4,gas 3.97 -7.31 -11.28 -2.820 0.15390E+05 -10.281 4 H2,gas 9.42 1.75 -7.67 -4.381 0.10459E+05 -6.667 5 H2S,gas -6.90 -16.39 -9.48 -4.742 0.12938E+05 -8.483 6 S2,gas -6.24 -36.28 -30.04 -4.622 0.40987E+05 -29.043 7 CO,gas 5.11 -12.57 -17.68 -5.440 0.24122E+05 -16.681 8 SO3,gas 24.88 -23.39 -48.27 -12.068 0.65855E+05 -47.271 9 O2,gas 66.26 -3.50 -69.76 -46.508 0.95175E+05 -68.762 10 SO2,gas 4.15 -21.64 -25.79 -6.878 0.35189E+05 -24.793 11 HCl,gas 7.30 -13.25 -20.55 -10.274 0.28034E+05 -20.549 19 ankerite -0.28 -4.87 -4.59 -0.766 0.62666E+04 22 aragonite 2.03 -0.43 -2.46 -0.819 0.33508E+04 23 brucite 16.44 13.96 -2.48 -0.496 0.33860E+04 24 calcite 1.87 -0.43 -2.30 -0.766 0.31335E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13164E+04 27 chlorite-Al-free 63.75 62.65 -1.09 -0.045 0.14892E+04 29 coesite -3.00 -5.27 -2.27 -0.756 0.30937E+04 31 cristobalite -3.11 -5.27 -2.16 -0.720 0.29449E+04 35 diopside 21.68 17.31 -4.37 -0.437 0.59627E+04 37 dolomite,ordered 3.05 -0.79 -3.84 -0.640 0.52380E+04 55 magnesite 2.40 -0.36 -2.77 -0.922 0.37727E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10409E+04 59 magnesioferrite 36.36 31.96 -4.41 -0.360 0.60111E+04 70 pyrrhotite -3.74 -6.51 -2.77 -0.922 0.37756E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.90 -0.698 0.25884E+04 72 quartz -3.75 -5.27 -1.52 -0.507 0.20745E+04 77 siderite -1.76 -4.44 -2.69 -0.895 0.36648E+04 81 talc 23.39 20.79 -2.61 -0.153 0.35554E+04 85 tridymite -3.25 -5.27 -2.01 -0.672 0.27484E+04 88 troilite-low -4.00 -6.51 -2.51 -0.835 0.34195E+04 92 wollastonite 13.43 8.62 -4.81 -0.962 0.65596E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.27 -1.75 -0.585 0.23937E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67135E+04 105 dolomite,disordered 4.07 -0.79 -4.86 -0.810 0.66293E+04 106 ferrous-oxide 13.53 9.88 -3.66 -0.914 0.49905E+04 110 silica-amorphous -2.46 -5.27 -2.81 -0.936 0.38303E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0120000 g New total amount of reactant added: 0.0130000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0130000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722330E-03 Osmotic coef. = 0.9912 True ionic strength = .2873794E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43499E-09 -9.3615 0.41913E-09 -9.3776 0.96354E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96340E+00 -0.0162 4 SO4-- 0.24191E-04 -4.6163 0.21993E-04 -4.6577 0.90913E+00 -0.0414 5 HCO3- 0.11607E-04 -4.9353 0.11182E-04 -4.9515 0.96342E+00 -0.0162 6 HS- 0.10175E-06 -6.9925 0.98027E-07 -7.0087 0.96341E+00 -0.0162 7 H4SiO4 0.50929E-05 -5.2930 0.50929E-05 -5.2930 0.10000E+01 0.0000 8 Ca++ 0.15775E-04 -4.8020 0.14340E-04 -4.8435 0.90903E+00 -0.0414 9 Mg++ 0.18090E-04 -4.7426 0.16443E-04 -4.7840 0.90898E+00 -0.0414 10 Fe++ 0.14618E-08 -8.8351 0.13288E-08 -8.8765 0.90899E+00 -0.0414 11 Na+ 0.16010E-03 -3.7956 0.15424E-03 -3.8118 0.96340E+00 -0.0162 12 HSiO3- 0.18207E-05 -5.7398 0.17541E-05 -5.7559 0.96340E+00 -0.0162 13 Ca(HSiO3)+ 0.26660E-09 -9.5741 0.25684E-09 -9.5903 0.96342E+00 -0.0162 14 Mg(HSiO3)+ 0.54363E-09 -9.2647 0.52374E-09 -9.2809 0.96342E+00 -0.0162 15 NaHSiO3,aq 0.18285E-07 -7.7379 0.18285E-07 -7.7379 0.10000E+01 0.0000 16 CH4,aq 0.64087E-13 -13.1932 0.64083E-13 -13.1933 0.99994E+00 0.0000 21 CO,aq 0.20047E-19 -19.6979 0.20047E-19 -19.6979 0.10000E+01 0.0000 22 CO2,aq 0.10267E-07 -7.9886 0.10266E-07 -7.9886 0.99994E+00 0.0000 23 CO3-2 0.13908E-05 -5.8567 0.12644E-05 -5.8981 0.90910E+00 -0.0414 24 CaCO3,aq 0.38392E-07 -7.4158 0.38392E-07 -7.4158 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18496E-08 -8.7329 0.17820E-08 -8.7491 0.96342E+00 -0.0162 26 CaCl+ 0.10073E-08 -8.9968 0.97049E-09 -9.0130 0.96342E+00 -0.0162 27 CaCl2,aq 0.57211E-13 -13.2425 0.57211E-13 -13.2425 0.10000E+01 0.0000 28 CaOH+ 0.52023E-08 -8.2838 0.50120E-08 -8.3000 0.96342E+00 -0.0162 29 CaSO4,aq 0.40591E-07 -7.3916 0.40591E-07 -7.3916 0.10000E+01 0.0000 30 HCl,aq 0.10928E-13 -13.9615 0.10928E-13 -13.9615 0.10000E+01 0.0000 35 FeCl+ 0.12650E-12 -12.8979 0.12187E-12 -12.9141 0.96342E+00 -0.0162 38 FeO,aq 0.29862E-10 -10.5249 0.29862E-10 -10.5249 0.10000E+01 0.0000 39 FeOH+ 0.16012E-08 -8.7956 0.15426E-08 -8.8117 0.96342E+00 -0.0162 40 HFeO2- 0.11751E-09 -9.9299 0.11321E-09 -9.9461 0.96340E+00 -0.0162 41 FeO+ 0.15620E-14 -14.8063 0.15049E-14 -14.8225 0.96342E+00 -0.0162 43 FeO2- 0.94292E-12 -12.0255 0.90842E-12 -12.0417 0.96340E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16925E-09 -9.7715 0.16924E-09 -9.7715 0.99994E+00 0.0000 46 MgCO3,aq 0.19745E-07 -7.7045 0.19745E-07 -7.7045 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20679E-08 -8.6845 0.19923E-08 -8.7007 0.96342E+00 -0.0162 48 MgCl+ 0.16590E-08 -8.7802 0.15983E-08 -8.7963 0.96342E+00 -0.0162 49 MgOH+ 0.84458E-07 -7.0734 0.81369E-07 -7.0895 0.96342E+00 -0.0162 50 NaCl,aq 0.34170E-08 -8.4664 0.34170E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.23079E-08 -8.6368 0.23079E-08 -8.6368 0.10000E+01 0.0000 53 OH- 0.25255E-04 -4.5976 0.24331E-04 -4.6138 0.96339E+00 -0.0162 56 H2S,aq 0.39756E-09 -9.4006 0.39753E-09 -9.4006 0.99994E+00 0.0000 57 S2-2 0.90241E-17 -17.0446 0.82038E-17 -17.0860 0.90910E+00 -0.0414 63 SO3-2 0.12526E-14 -14.9022 0.11390E-14 -14.9435 0.90930E+00 -0.0413 64 HSO3- 0.78556E-17 -17.1048 0.75681E-17 -17.1210 0.96340E+00 -0.0162 65 HSO4- 0.90473E-12 -12.0435 0.87165E-12 -12.0597 0.96344E+00 -0.0162 67 S2O3-2 0.59293E-16 -16.2270 0.53904E-16 -16.2684 0.90910E+00 -0.0414 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4349901E-09 -.2862711E-04 -.2885407E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000 3 Cl- 0.1379818E-03 0.1379879E-03 0.4892027E+01 5.5013 4 SO4-- 0.2419131E-04 0.2423186E-04 0.2327724E+01 14.0976 5 HCO3- 0.1160706E-04 0.1307018E-04 0.7974965E+00 4.4262 6 HS- 0.1017506E-06 0.1021903E-06 0.3379597E-02 2.3690 7 H4SiO4 0.5092944E-05 0.6932770E-05 0.6663382E+00 -5.2930 8 Ca++ 0.1577484E-04 0.1586215E-04 0.6357158E+00 13.9118 9 Mg++ 0.1808990E-04 0.1819838E-04 0.4424338E+00 13.9713 10 Fe++ 0.1461834E-08 0.3212958E-08 0.1794320E-03 9.8788 11 Na+ 0.1600996E-03 0.1601236E-03 0.3681166E+01 5.5658 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3134401E-03 -.2862672E-04 -.2848133E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550751E+02 0.5448616E-04 0.0000000E+00 3 Cl- 0.1379860E-03 0.1379860E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2577722E-04 0.2423152E-04 0.1545696E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1714533E-06 0.1021889E-06 -.2736421E-06 0.0000000E+00 7 H4SiO4 0.9499001E-04 0.6932675E-05 0.8805734E-04 0.0000000E+00 8 Ca++ 0.1586193E-04 0.1586193E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1479911E-03 0.1819813E-04 0.1297929E-03 0.0000000E+00 10 Fe++ 0.1402582E-04 0.3212914E-08 0.1402260E-04 0.0000000E+00 11 Na+ 0.1601214E-03 0.1601214E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0130000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7644E-06 -6.117 0.2841E-03 -3.546 2.147 0.9157E-04 hematite 0.5547E-05 -5.256 0.8858E-03 -3.053 6.693 0.1679E-03 lizardite 0.4326E-04 -4.364 0.1199E-01 -1.921 90.58 0.4606E-02 pyrite 0.6360E-06 -6.197 0.7631E-04 -4.117 0.5766 0.1523E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1736E-01 0.1736E-01 1.0000 -1.760 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9826E+00 0.9826E+00 1.0000 -0.008 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.013235 g Volume = 0.004880 cm3 Porosity: 99.5145% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0130000 g log = -1.8861 Original solution: 999.9992902 g Original solution / Rock added: 76923.02 (Water/Rock Ratio), log = 4.8861 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9902E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9720E-05 1.0005 0.3047E-06 0.3045E-06 CH4,gas 0.1710E-08 1.0008 0.5362E-10 0.5358E-10 H2,gas 0.6954E-05 1.0000 0.2179E-06 0.2179E-06 H2S,gas 0.1052E-06 0.9998 0.3296E-08 0.3297E-08 S2,gas 0.2845E-27 1.0000 0.8913E-29 0.8913E-29 CO,gas 0.6588E-15 1.0000 0.2064E-16 0.2064E-16 SO3,gas 0.1641E-45 1.0000 0.5141E-47 0.5141E-47 O2,gas 0.9788E-02 1.0000 0.3067E-03 0.3067E-03 SO2,gas 0.4986E-23 1.0000 0.1562E-24 0.1562E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.33 -7.52 -2.505 0.10254E+05 -6.516 3 CH4,gas 3.97 -7.30 -11.27 -2.818 0.15376E+05 -10.271 4 H2,gas 9.42 1.76 -7.66 -4.378 0.10453E+05 -6.662 5 H2S,gas -6.90 -16.39 -9.48 -4.741 0.12936E+05 -8.482 6 S2,gas -6.24 -36.29 -30.05 -4.623 0.40997E+05 -29.050 7 CO,gas 5.11 -12.57 -17.69 -5.442 0.24128E+05 -16.685 8 SO3,gas 24.88 -23.41 -48.29 -12.072 0.65880E+05 -47.289 9 O2,gas 66.26 -3.51 -69.77 -46.514 0.95188E+05 -68.771 10 SO2,gas 4.15 -21.66 -25.81 -6.882 0.35207E+05 -24.806 11 HCl,gas 7.30 -13.25 -20.56 -10.278 0.28045E+05 -20.557 19 ankerite -0.28 -4.87 -4.59 -0.765 0.62618E+04 22 aragonite 2.03 -0.42 -2.45 -0.815 0.33370E+04 23 brucite 16.44 13.97 -2.47 -0.493 0.33641E+04 24 calcite 1.87 -0.42 -2.29 -0.762 0.31197E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13154E+04 27 chlorite-Al-free 63.75 62.66 -1.09 -0.045 0.14873E+04 29 coesite -3.00 -5.29 -2.29 -0.764 0.31259E+04 31 cristobalite -3.11 -5.29 -2.18 -0.727 0.29771E+04 35 diopside 21.68 17.30 -4.38 -0.438 0.59794E+04 37 dolomite,ordered 3.05 -0.78 -3.82 -0.637 0.52146E+04 55 magnesite 2.40 -0.36 -2.76 -0.919 0.37632E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10376E+04 59 magnesioferrite 36.36 31.97 -4.39 -0.358 0.59893E+04 70 pyrrhotite -3.74 -6.51 -2.76 -0.921 0.37707E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.89 -0.697 0.25847E+04 72 quartz -3.75 -5.29 -1.54 -0.515 0.21067E+04 77 siderite -1.76 -4.45 -2.69 -0.898 0.36738E+04 81 talc 23.39 20.74 -2.65 -0.156 0.36189E+04 85 tridymite -3.25 -5.29 -2.04 -0.679 0.27807E+04 88 troilite-low -4.00 -6.51 -2.50 -0.834 0.34146E+04 92 wollastonite 13.43 8.62 -4.81 -0.963 0.65659E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.29 -1.78 -0.593 0.24260E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67122E+04 105 dolomite,disordered 4.07 -0.78 -4.84 -0.807 0.66059E+04 106 ferrous-oxide 13.53 9.88 -3.66 -0.914 0.49872E+04 110 silica-amorphous -2.46 -5.29 -2.83 -0.944 0.38625E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0130000 g New total amount of reactant added: 0.0140000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0140000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722310E-03 Osmotic coef. = 0.9912 True ionic strength = .2876124E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.42694E-09 -9.3696 0.41137E-09 -9.3858 0.96353E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96340E+00 -0.0162 4 SO4-- 0.24081E-04 -4.6183 0.21892E-04 -4.6597 0.90910E+00 -0.0414 5 HCO3- 0.11583E-04 -4.9362 0.11159E-04 -4.9524 0.96341E+00 -0.0162 6 HS- 0.10396E-06 -6.9831 0.10016E-06 -6.9993 0.96340E+00 -0.0162 7 H4SiO4 0.48199E-05 -5.3170 0.48199E-05 -5.3170 0.10000E+01 0.0000 8 Ca++ 0.15881E-04 -4.7991 0.14436E-04 -4.8406 0.90900E+00 -0.0414 9 Mg++ 0.18089E-04 -4.7426 0.16442E-04 -4.7841 0.90895E+00 -0.0415 10 Fe++ 0.14162E-08 -8.8489 0.12872E-08 -8.8903 0.90896E+00 -0.0415 11 Na+ 0.16010E-03 -3.7956 0.15424E-03 -3.8118 0.96339E+00 -0.0162 12 HSiO3- 0.17556E-05 -5.7556 0.16914E-05 -5.7718 0.96340E+00 -0.0162 13 Ca(HSiO3)+ 0.25878E-09 -9.5871 0.24931E-09 -9.6033 0.96342E+00 -0.0162 14 Mg(HSiO3)+ 0.52414E-09 -9.2806 0.50497E-09 -9.2967 0.96342E+00 -0.0162 15 NaHSiO3,aq 0.17632E-07 -7.7537 0.17632E-07 -7.7537 0.10000E+01 0.0000 16 CH4,aq 0.65643E-13 -13.1828 0.65639E-13 -13.1828 0.99994E+00 0.0000 21 CO,aq 0.19856E-19 -19.7021 0.19856E-19 -19.7021 0.10000E+01 0.0000 22 CO2,aq 0.10056E-07 -7.9976 0.10055E-07 -7.9976 0.99994E+00 0.0000 23 CO3-2 0.14141E-05 -5.8495 0.12855E-05 -5.8909 0.90907E+00 -0.0414 24 CaCO3,aq 0.39294E-07 -7.4057 0.39294E-07 -7.4057 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18581E-08 -8.7309 0.17901E-08 -8.7471 0.96342E+00 -0.0162 26 CaCl+ 0.10141E-08 -8.9939 0.97697E-09 -9.0101 0.96342E+00 -0.0162 27 CaCl2,aq 0.57593E-13 -13.2396 0.57593E-13 -13.2396 0.10000E+01 0.0000 28 CaOH+ 0.53358E-08 -8.2728 0.51406E-08 -8.2890 0.96342E+00 -0.0162 29 CaSO4,aq 0.40674E-07 -7.3907 0.40674E-07 -7.3907 0.10000E+01 0.0000 30 HCl,aq 0.10725E-13 -13.9696 0.10725E-13 -13.9696 0.10000E+01 0.0000 35 FeCl+ 0.12255E-12 -12.9117 0.11806E-12 -12.9279 0.96342E+00 -0.0162 38 FeO,aq 0.30030E-10 -10.5224 0.30030E-10 -10.5224 0.10000E+01 0.0000 39 FeOH+ 0.15804E-08 -8.8012 0.15225E-08 -8.8174 0.96342E+00 -0.0162 40 HFeO2- 0.12040E-09 -9.9194 0.11599E-09 -9.9356 0.96340E+00 -0.0162 41 FeO+ 0.15331E-14 -14.8144 0.14770E-14 -14.8306 0.96342E+00 -0.0162 43 FeO2- 0.96071E-12 -12.0174 0.92555E-12 -12.0336 0.96340E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17115E-09 -9.7666 0.17114E-09 -9.7666 0.99994E+00 0.0000 46 MgCO3,aq 0.20074E-07 -7.6974 0.20074E-07 -7.6974 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20634E-08 -8.6854 0.19879E-08 -8.7016 0.96342E+00 -0.0162 48 MgCl+ 0.16588E-08 -8.7802 0.15981E-08 -8.7964 0.96342E+00 -0.0162 49 MgOH+ 0.86043E-07 -7.0653 0.82895E-07 -7.0815 0.96342E+00 -0.0162 50 NaCl,aq 0.34171E-08 -8.4663 0.34171E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.23514E-08 -8.6287 0.23514E-08 -8.6287 0.10000E+01 0.0000 53 OH- 0.25732E-04 -4.5895 0.24790E-04 -4.6057 0.96339E+00 -0.0162 56 H2S,aq 0.39867E-09 -9.3994 0.39864E-09 -9.3994 0.99994E+00 0.0000 57 S2-2 0.93156E-17 -17.0308 0.84686E-17 -17.0722 0.90907E+00 -0.0414 63 SO3-2 0.12609E-14 -14.8993 0.11465E-14 -14.9406 0.90927E+00 -0.0413 64 HSO3- 0.77612E-17 -17.1101 0.74771E-17 -17.1263 0.96340E+00 -0.0162 65 HSO4- 0.88391E-12 -12.0536 0.85159E-12 -12.0698 0.96343E+00 -0.0162 67 S2O3-2 0.59188E-16 -16.2278 0.53806E-16 -16.2692 0.90907E+00 -0.0414 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4269433E-09 -.2906421E-04 -.2929464E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000 3 Cl- 0.1379827E-03 0.1379888E-03 0.4892060E+01 5.5094 4 SO4-- 0.2408075E-04 0.2412139E-04 0.2317112E+01 14.1118 5 HCO3- 0.1158275E-04 0.1307018E-04 0.7974966E+00 4.4334 6 HS- 0.1039604E-06 0.1044016E-06 0.3452731E-02 2.3864 7 H4SiO4 0.4819942E-05 0.6593992E-05 0.6337769E+00 -5.3170 8 Ca++ 0.1588071E-04 0.1596914E-04 0.6400038E+00 13.9310 9 Mg++ 0.1808879E-04 0.1819915E-04 0.4424526E+00 13.9875 10 Fe++ 0.1416175E-08 0.3149568E-08 0.1758919E-03 9.8812 11 Na+ 0.1601041E-03 0.1601275E-03 0.3681256E+01 5.5740 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3385539E-03 -.2906381E-04 -.3094901E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550751E+02 0.5918654E-04 0.0000000E+00 3 Cl- 0.1379869E-03 0.1379869E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2579820E-04 0.2412105E-04 0.1677147E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1846420E-06 0.1044002E-06 -.2890422E-06 0.0000000E+00 7 H4SiO4 0.1022969E-03 0.6593901E-05 0.9570304E-04 0.0000000E+00 8 Ca++ 0.1596892E-04 0.1596892E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1593750E-03 0.1819890E-04 0.1411761E-03 0.0000000E+00 10 Fe++ 0.1510473E-04 0.3149525E-08 0.1510158E-04 0.0000000E+00 11 Na+ 0.1601253E-03 0.1601253E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3388E-20 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0140000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7928E-06 -6.101 0.2947E-03 -3.531 2.050 0.9498E-04 hematite 0.6015E-05 -5.221 0.9605E-03 -3.017 6.680 0.1821E-03 lizardite 0.4706E-04 -4.327 0.1304E-01 -1.885 90.69 0.5010E-02 pyrite 0.6941E-06 -6.159 0.8327E-04 -4.079 0.5791 0.1661E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1657E-01 0.1657E-01 1.0000 -1.781 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9834E+00 0.9834E+00 1.0000 -0.007 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.014379 g Volume = 0.005303 cm3 Porosity: 99.4726% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0140000 g log = -1.8539 Original solution: 999.9992902 g Original solution / Rock added: 71428.52 (Water/Rock Ratio), log = 4.8539 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9904E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9522E-05 1.0005 0.2984E-06 0.2983E-06 CH4,gas 0.1752E-08 1.0008 0.5493E-10 0.5488E-10 H2,gas 0.7034E-05 1.0000 0.2203E-06 0.2203E-06 H2S,gas 0.1056E-06 0.9998 0.3306E-08 0.3306E-08 S2,gas 0.2798E-27 1.0000 0.8765E-29 0.8765E-29 CO,gas 0.6526E-15 1.0000 0.2044E-16 0.2044E-16 SO3,gas 0.1574E-45 1.0000 0.4929E-47 0.4929E-47 O2,gas 0.9573E-02 1.0000 0.2999E-03 0.2999E-03 SO2,gas 0.4836E-23 1.0000 0.1515E-24 0.1515E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.34 -7.53 -2.508 0.10266E+05 -6.525 3 CH4,gas 3.97 -7.29 -11.26 -2.815 0.15362E+05 -10.260 4 H2,gas 9.42 1.76 -7.66 -4.375 0.10446E+05 -6.657 5 H2S,gas -6.90 -16.39 -9.48 -4.740 0.12934E+05 -8.481 6 S2,gas -6.24 -36.29 -30.06 -4.624 0.41007E+05 -29.057 7 CO,gas 5.11 -12.58 -17.69 -5.443 0.24133E+05 -16.689 8 SO3,gas 24.88 -23.43 -48.31 -12.077 0.65905E+05 -47.307 9 O2,gas 66.26 -3.52 -69.78 -46.521 0.95201E+05 -68.781 10 SO2,gas 4.15 -21.67 -25.82 -6.885 0.35225E+05 -24.820 11 HCl,gas 7.30 -13.26 -20.56 -10.282 0.28056E+05 -20.565 19 ankerite -0.28 -4.86 -4.59 -0.764 0.62570E+04 22 aragonite 2.03 -0.41 -2.44 -0.812 0.33232E+04 23 brucite 16.44 13.99 -2.45 -0.490 0.33421E+04 24 calcite 1.87 -0.41 -2.28 -0.759 0.31060E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13145E+04 27 chlorite-Al-free 63.75 62.66 -1.09 -0.045 0.14853E+04 29 coesite -3.00 -5.32 -2.32 -0.772 0.31586E+04 31 cristobalite -3.11 -5.32 -2.21 -0.735 0.30098E+04 35 diopside 21.68 17.28 -4.40 -0.440 0.59965E+04 37 dolomite,ordered 3.05 -0.76 -3.81 -0.634 0.51911E+04 55 magnesite 2.40 -0.35 -2.75 -0.917 0.37534E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10343E+04 59 magnesioferrite 36.36 31.99 -4.37 -0.357 0.59672E+04 70 pyrrhotite -3.74 -6.50 -2.76 -0.920 0.37657E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.89 -0.696 0.25809E+04 72 quartz -3.75 -5.32 -1.57 -0.523 0.21394E+04 77 siderite -1.76 -4.46 -2.70 -0.900 0.36828E+04 81 talc 23.39 20.69 -2.70 -0.159 0.36832E+04 85 tridymite -3.25 -5.32 -2.06 -0.687 0.28133E+04 88 troilite-low -4.00 -6.50 -2.50 -0.833 0.34096E+04 92 wollastonite 13.43 8.61 -4.82 -0.964 0.65725E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.32 -1.80 -0.601 0.24586E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67110E+04 105 dolomite,disordered 4.07 -0.76 -4.82 -0.804 0.65824E+04 106 ferrous-oxide 13.53 9.88 -3.65 -0.913 0.49839E+04 110 silica-amorphous -2.46 -5.32 -2.86 -0.952 0.38952E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0140000 g New total amount of reactant added: 0.0150000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0150000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722347E-03 Osmotic coef. = 0.9912 True ionic strength = .2878581E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.41901E-09 -9.3778 0.40372E-09 -9.3939 0.96353E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96339E+00 -0.0162 4 SO4-- 0.23968E-04 -4.6204 0.21789E-04 -4.6618 0.90907E+00 -0.0414 5 HCO3- 0.11558E-04 -4.9371 0.11135E-04 -4.9533 0.96340E+00 -0.0162 6 HS- 0.10623E-06 -6.9738 0.10234E-06 -6.9899 0.96339E+00 -0.0162 7 H4SiO4 0.45584E-05 -5.3412 0.45584E-05 -5.3412 0.10000E+01 0.0000 8 Ca++ 0.15987E-04 -4.7962 0.14531E-04 -4.8377 0.90897E+00 -0.0414 9 Mg++ 0.18092E-04 -4.7425 0.16445E-04 -4.7840 0.90892E+00 -0.0415 10 Fe++ 0.13717E-08 -8.8627 0.12468E-08 -8.9042 0.90893E+00 -0.0415 11 Na+ 0.16011E-03 -3.7956 0.15425E-03 -3.8118 0.96338E+00 -0.0162 12 HSiO3- 0.16919E-05 -5.7716 0.16299E-05 -5.7878 0.96339E+00 -0.0162 13 Ca(HSiO3)+ 0.25103E-09 -9.6003 0.24185E-09 -9.6165 0.96341E+00 -0.0162 14 Mg(HSiO3)+ 0.50518E-09 -9.2966 0.48670E-09 -9.3127 0.96341E+00 -0.0162 15 NaHSiO3,aq 0.16992E-07 -7.7698 0.16992E-07 -7.7698 0.10000E+01 0.0000 16 CH4,aq 0.67248E-13 -13.1723 0.67243E-13 -13.1724 0.99994E+00 0.0000 21 CO,aq 0.19665E-19 -19.7063 0.19665E-19 -19.7063 0.10000E+01 0.0000 22 CO2,aq 0.98476E-08 -8.0067 0.98470E-08 -8.0067 0.99994E+00 0.0000 23 CO3-2 0.14378E-05 -5.8423 0.13071E-05 -5.8837 0.90905E+00 -0.0414 24 CaCO3,aq 0.40218E-07 -7.3956 0.40218E-07 -7.3956 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18664E-08 -8.7290 0.17981E-08 -8.7452 0.96341E+00 -0.0162 26 CaCl+ 0.10208E-08 -8.9911 0.98345E-09 -9.0072 0.96341E+00 -0.0162 27 CaCl2,aq 0.57975E-13 -13.2368 0.57975E-13 -13.2368 0.10000E+01 0.0000 28 CaOH+ 0.54730E-08 -8.2618 0.52728E-08 -8.2780 0.96341E+00 -0.0162 29 CaSO4,aq 0.40751E-07 -7.3899 0.40751E-07 -7.3899 0.10000E+01 0.0000 30 HCl,aq 0.10526E-13 -13.9777 0.10526E-13 -13.9777 0.10000E+01 0.0000 35 FeCl+ 0.11870E-12 -12.9256 0.11435E-12 -12.9417 0.96341E+00 -0.0162 38 FeO,aq 0.30199E-10 -10.5200 0.30199E-10 -10.5200 0.10000E+01 0.0000 39 FeOH+ 0.15597E-08 -8.8069 0.15027E-08 -8.8231 0.96341E+00 -0.0162 40 HFeO2- 0.12337E-09 -9.9088 0.11886E-09 -9.9250 0.96339E+00 -0.0162 41 FeO+ 0.15046E-14 -14.8226 0.14495E-14 -14.8388 0.96341E+00 -0.0162 43 FeO2- 0.97892E-12 -12.0093 0.94308E-12 -12.0254 0.96339E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17309E-09 -9.7617 0.17308E-09 -9.7617 0.99994E+00 0.0000 46 MgCO3,aq 0.20413E-07 -7.6901 0.20413E-07 -7.6901 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20593E-08 -8.6863 0.19839E-08 -8.7025 0.96341E+00 -0.0162 48 MgCl+ 0.16591E-08 -8.7801 0.15984E-08 -8.7963 0.96341E+00 -0.0162 49 MgOH+ 0.87689E-07 -7.0571 0.84480E-07 -7.0732 0.96341E+00 -0.0162 50 NaCl,aq 0.34171E-08 -8.4663 0.34171E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.23960E-08 -8.6205 0.23960E-08 -8.6205 0.10000E+01 0.0000 53 OH- 0.26220E-04 -4.5814 0.25259E-04 -4.5976 0.96338E+00 -0.0162 56 H2S,aq 0.39979E-09 -9.3982 0.39977E-09 -9.3982 0.99994E+00 0.0000 57 S2-2 0.96180E-17 -17.0169 0.87432E-17 -17.0583 0.90905E+00 -0.0414 63 SO3-2 0.12692E-14 -14.8965 0.11540E-14 -14.9378 0.90924E+00 -0.0413 64 HSO3- 0.76670E-17 -17.1154 0.73863E-17 -17.1316 0.96339E+00 -0.0162 65 HSO4- 0.86340E-12 -12.0638 0.83182E-12 -12.0800 0.96342E+00 -0.0162 67 S2O3-2 0.59077E-16 -16.2286 0.53704E-16 -16.2700 0.90905E+00 -0.0414 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4190066E-09 -.2951463E-04 -.2974863E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999867E+06 0.0000 3 Cl- 0.1379836E-03 0.1379897E-03 0.4892093E+01 5.5175 4 SO4-- 0.2396829E-04 0.2400900E-04 0.2306316E+01 14.1261 5 HCO3- 0.1155794E-04 0.1307018E-04 0.7974967E+00 4.4406 6 HS- 0.1062302E-06 0.1066730E-06 0.3527849E-02 2.4040 7 H4SiO4 0.4558411E-05 0.6268011E-05 0.6024455E+00 -5.3412 8 Ca++ 0.1598655E-04 0.1607613E-04 0.6442919E+00 13.9501 9 Mg++ 0.1809237E-04 0.1820469E-04 0.4425873E+00 14.0039 10 Fe++ 0.1371741E-08 0.3087680E-08 0.1724357E-03 9.8836 11 Na+ 0.1601086E-03 0.1601314E-03 0.3681346E+01 5.5821 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3636678E-03 -.2951422E-04 -.3341535E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550750E+02 0.6389309E-04 0.0000000E+00 3 Cl- 0.1379878E-03 0.1379878E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2581918E-04 0.2400866E-04 0.1810517E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1978307E-06 0.1066715E-06 -.3045022E-06 0.0000000E+00 7 H4SiO4 0.1096039E-03 0.6267924E-05 0.1033359E-03 0.0000000E+00 8 Ca++ 0.1607591E-04 0.1607591E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1707589E-03 0.1820444E-04 0.1525545E-03 0.0000000E+00 10 Fe++ 0.1618363E-04 0.3087637E-08 0.1618055E-04 0.0000000E+00 11 Na+ 0.1601291E-03 0.1601291E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0150000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8165E-06 -6.088 0.3035E-03 -3.518 1.955 0.9781E-04 hematite 0.6489E-05 -5.188 0.1036E-02 -2.985 6.677 0.1964E-03 lizardite 0.5085E-04 -4.294 0.1409E-01 -1.851 90.79 0.5414E-02 pyrite 0.7530E-06 -6.123 0.9035E-04 -4.044 0.5821 0.1803E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1580E-01 0.1580E-01 1.0000 -1.801 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9842E+00 0.9842E+00 1.0000 -0.007 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.015522 g Volume = 0.005726 cm3 Porosity: 99.4308% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0150000 g log = -1.8239 Original solution: 999.9992902 g Original solution / Rock added: 66666.62 (Water/Rock Ratio), log = 4.8239 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9906E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9327E-05 1.0005 0.2922E-06 0.2921E-06 CH4,gas 0.1795E-08 1.0008 0.5627E-10 0.5623E-10 H2,gas 0.7115E-05 1.0000 0.2228E-06 0.2228E-06 H2S,gas 0.1059E-06 0.9998 0.3315E-08 0.3316E-08 S2,gas 0.2752E-27 1.0000 0.8618E-29 0.8618E-29 CO,gas 0.6465E-15 1.0000 0.2025E-16 0.2025E-16 SO3,gas 0.1509E-45 1.0000 0.4725E-47 0.4725E-47 O2,gas 0.9362E-02 1.0000 0.2932E-03 0.2932E-03 SO2,gas 0.4689E-23 1.0000 0.1469E-24 0.1469E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.35 -7.53 -2.511 0.10279E+05 -6.534 3 CH4,gas 3.97 -7.28 -11.25 -2.812 0.15348E+05 -10.250 4 H2,gas 9.42 1.77 -7.65 -4.373 0.10440E+05 -6.652 5 H2S,gas -6.90 -16.38 -9.48 -4.740 0.12933E+05 -8.480 6 S2,gas -6.24 -36.30 -30.06 -4.625 0.41017E+05 -29.065 7 CO,gas 5.11 -12.58 -17.69 -5.444 0.24139E+05 -16.694 8 SO3,gas 24.88 -23.45 -48.33 -12.081 0.65930E+05 -47.326 9 O2,gas 66.26 -3.53 -69.79 -46.527 0.95215E+05 -68.791 10 SO2,gas 4.15 -21.68 -25.83 -6.889 0.35244E+05 -24.833 11 HCl,gas 7.30 -13.27 -20.57 -10.286 0.28067E+05 -20.573 19 ankerite -0.28 -4.86 -4.58 -0.764 0.62523E+04 22 aragonite 2.03 -0.40 -2.43 -0.809 0.33095E+04 23 brucite 16.44 14.00 -2.43 -0.487 0.33197E+04 24 calcite 1.87 -0.40 -2.27 -0.756 0.30922E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13135E+04 27 chlorite-Al-free 63.75 62.66 -1.09 -0.045 0.14835E+04 29 coesite -3.00 -5.34 -2.34 -0.780 0.31916E+04 31 cristobalite -3.11 -5.34 -2.23 -0.743 0.30428E+04 35 diopside 21.68 17.27 -4.41 -0.441 0.60141E+04 37 dolomite,ordered 3.05 -0.74 -3.79 -0.631 0.51674E+04 55 magnesite 2.40 -0.34 -2.74 -0.915 0.37434E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10309E+04 59 magnesioferrite 36.36 32.00 -4.36 -0.356 0.59448E+04 70 pyrrhotite -3.74 -6.50 -2.76 -0.919 0.37607E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.695 0.25772E+04 72 quartz -3.75 -5.34 -1.59 -0.531 0.21724E+04 77 siderite -1.76 -4.46 -2.71 -0.902 0.36918E+04 81 talc 23.39 20.65 -2.75 -0.162 0.37484E+04 85 tridymite -3.25 -5.34 -2.09 -0.695 0.28464E+04 88 troilite-low -4.00 -6.50 -2.50 -0.832 0.34046E+04 92 wollastonite 13.43 8.61 -4.82 -0.965 0.65793E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.34 -1.83 -0.609 0.24917E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67099E+04 105 dolomite,disordered 4.07 -0.74 -4.81 -0.801 0.65587E+04 106 ferrous-oxide 13.53 9.88 -3.65 -0.913 0.49806E+04 110 silica-amorphous -2.46 -5.34 -2.88 -0.960 0.39282E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0150000 g New total amount of reactant added: 0.0160000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0160000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722449E-03 Osmotic coef. = 0.9912 True ionic strength = .2881173E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.41118E-09 -9.3860 0.39618E-09 -9.4021 0.96352E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13293E-03 -3.8764 0.96338E+00 -0.0162 4 SO4-- 0.23854E-04 -4.6224 0.21684E-04 -4.6639 0.90904E+00 -0.0414 5 HCO3- 0.11533E-04 -4.9381 0.11110E-04 -4.9543 0.96340E+00 -0.0162 6 HS- 0.10856E-06 -6.9643 0.10459E-06 -6.9805 0.96338E+00 -0.0162 7 H4SiO4 0.43080E-05 -5.3657 0.43080E-05 -5.3657 0.10000E+01 0.0000 8 Ca++ 0.16092E-04 -4.7934 0.14627E-04 -4.8348 0.90894E+00 -0.0415 9 Mg++ 0.18101E-04 -4.7423 0.16452E-04 -4.7838 0.90889E+00 -0.0415 10 Fe++ 0.13285E-08 -8.8766 0.12075E-08 -8.9181 0.90890E+00 -0.0415 11 Na+ 0.16011E-03 -3.7956 0.15425E-03 -3.8118 0.96338E+00 -0.0162 12 HSiO3- 0.16294E-05 -5.7880 0.15697E-05 -5.8042 0.96338E+00 -0.0162 13 Ca(HSiO3)+ 0.24336E-09 -9.6138 0.23445E-09 -9.6300 0.96340E+00 -0.0162 14 Mg(HSiO3)+ 0.48674E-09 -9.3127 0.46892E-09 -9.3289 0.96340E+00 -0.0162 15 NaHSiO3,aq 0.16364E-07 -7.7861 0.16364E-07 -7.7861 0.10000E+01 0.0000 16 CH4,aq 0.68903E-13 -13.1618 0.68898E-13 -13.1618 0.99994E+00 0.0000 21 CO,aq 0.19475E-19 -19.7105 0.19475E-19 -19.7105 0.10000E+01 0.0000 22 CO2,aq 0.96423E-08 -8.0158 0.96417E-08 -8.0158 0.99994E+00 0.0000 23 CO3-2 0.14620E-05 -5.8350 0.13290E-05 -5.8765 0.90901E+00 -0.0414 24 CaCO3,aq 0.41163E-07 -7.3855 0.41163E-07 -7.3855 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18746E-08 -8.7271 0.18060E-08 -8.7433 0.96340E+00 -0.0162 26 CaCl+ 0.10275E-08 -8.9882 0.98993E-09 -9.0044 0.96340E+00 -0.0162 27 CaCl2,aq 0.58356E-13 -13.2339 0.58356E-13 -13.2339 0.10000E+01 0.0000 28 CaOH+ 0.56141E-08 -8.2507 0.54086E-08 -8.2669 0.96340E+00 -0.0162 29 CaSO4,aq 0.40823E-07 -7.3891 0.40823E-07 -7.3891 0.10000E+01 0.0000 30 HCl,aq 0.10329E-13 -13.9859 0.10329E-13 -13.9859 0.10000E+01 0.0000 35 FeCl+ 0.11495E-12 -12.9395 0.11075E-12 -12.9557 0.96340E+00 -0.0162 38 FeO,aq 0.30371E-10 -10.5175 0.30371E-10 -10.5175 0.10000E+01 0.0000 39 FeOH+ 0.15393E-08 -8.8127 0.14830E-08 -8.8289 0.96340E+00 -0.0162 40 HFeO2- 0.12644E-09 -9.8981 0.12181E-09 -9.9143 0.96338E+00 -0.0162 41 FeO+ 0.14765E-14 -14.8308 0.14224E-14 -14.8470 0.96340E+00 -0.0162 43 FeO2- 0.99758E-12 -12.0011 0.96105E-12 -12.0173 0.96338E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17507E-09 -9.7568 0.17506E-09 -9.7568 0.99994E+00 0.0000 46 MgCO3,aq 0.20766E-07 -7.6827 0.20766E-07 -7.6827 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20557E-08 -8.6870 0.19804E-08 -8.7032 0.96340E+00 -0.0162 48 MgCl+ 0.16599E-08 -8.7799 0.15991E-08 -8.7961 0.96340E+00 -0.0162 49 MgOH+ 0.89399E-07 -7.0487 0.86127E-07 -7.0649 0.96340E+00 -0.0162 50 NaCl,aq 0.34172E-08 -8.4663 0.34172E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.24417E-08 -8.6123 0.24417E-08 -8.6123 0.10000E+01 0.0000 53 OH- 0.26719E-04 -4.5732 0.25741E-04 -4.5894 0.96337E+00 -0.0162 56 H2S,aq 0.40093E-09 -9.3969 0.40090E-09 -9.3970 0.99994E+00 0.0000 57 S2-2 0.99316E-17 -17.0030 0.90280E-17 -17.0444 0.90901E+00 -0.0414 63 SO3-2 0.12776E-14 -14.8936 0.11616E-14 -14.9350 0.90921E+00 -0.0413 64 HSO3- 0.75731E-17 -17.1207 0.72957E-17 -17.1369 0.96338E+00 -0.0162 65 HSO4- 0.84321E-12 -12.0741 0.81236E-12 -12.0903 0.96341E+00 -0.0162 67 S2O3-2 0.58963E-16 -16.2294 0.53598E-16 -16.2709 0.90901E+00 -0.0414 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4111790E-09 -.2997870E-04 -.3021638E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999867E+06 0.0000 3 Cl- 0.1379845E-03 0.1379906E-03 0.4892125E+01 5.5257 4 SO4-- 0.2385402E-04 0.2389480E-04 0.2295347E+01 14.1404 5 HCO3- 0.1153264E-04 0.1307018E-04 0.7974968E+00 4.4478 6 HS- 0.1085618E-06 0.1090063E-06 0.3605014E-02 2.4216 7 H4SiO4 0.4307982E-05 0.5954449E-05 0.5723076E+00 -5.3657 8 Ca++ 0.1609238E-04 0.1618313E-04 0.6485799E+00 13.9694 9 Mg++ 0.1810091E-04 0.1821528E-04 0.4428448E+00 14.0204 10 Fe++ 0.1328506E-08 0.3027267E-08 0.1690618E-03 9.8861 11 Na+ 0.1601130E-03 0.1601353E-03 0.3681435E+01 5.5903 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3887816E-03 -.2997828E-04 -.3588033E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550749E+02 0.6860526E-04 0.0000000E+00 3 Cl- 0.1379887E-03 0.1379887E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2584016E-04 0.2389447E-04 0.1945694E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2110194E-06 0.1090047E-06 -.3200241E-06 0.0000000E+00 7 H4SiO4 0.1169108E-03 0.5954365E-05 0.1109564E-03 0.0000000E+00 8 Ca++ 0.1618290E-04 0.1618290E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1821429E-03 0.1821502E-04 0.1639278E-03 0.0000000E+00 10 Fe++ 0.1726254E-04 0.3027224E-08 0.1725952E-04 0.0000000E+00 11 Na+ 0.1601330E-03 0.1601330E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4066E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0160000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8356E-06 -6.078 0.3106E-03 -3.508 1.864 0.1001E-03 hematite 0.6970E-05 -5.157 0.1113E-02 -2.953 6.680 0.2110E-03 lizardite 0.5464E-04 -4.262 0.1514E-01 -1.820 90.87 0.5817E-02 pyrite 0.8128E-06 -6.090 0.9752E-04 -4.011 0.5853 0.1946E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1506E-01 0.1506E-01 1.0000 -1.822 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9849E+00 0.9849E+00 1.0000 -0.007 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.016663 g Volume = 0.006148 cm3 Porosity: 99.3891% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0160000 g log = -1.7959 Original solution: 999.9992902 g Original solution / Rock added: 62499.96 (Water/Rock Ratio), log = 4.7959 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9908E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9134E-05 1.0005 0.2861E-06 0.2860E-06 CH4,gas 0.1840E-08 1.0008 0.5765E-10 0.5761E-10 H2,gas 0.7198E-05 1.0000 0.2254E-06 0.2254E-06 H2S,gas 0.1062E-06 0.9998 0.3324E-08 0.3325E-08 S2,gas 0.2706E-27 1.0000 0.8473E-29 0.8473E-29 CO,gas 0.6404E-15 1.0000 0.2005E-16 0.2005E-16 SO3,gas 0.1446E-45 1.0000 0.4529E-47 0.4529E-47 O2,gas 0.9154E-02 1.0000 0.2866E-03 0.2866E-03 SO2,gas 0.4546E-23 1.0000 0.1423E-24 0.1423E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.36 -7.54 -2.514 0.10291E+05 -6.543 3 CH4,gas 3.97 -7.27 -11.24 -2.810 0.15333E+05 -10.239 4 H2,gas 9.42 1.77 -7.65 -4.370 0.10433E+05 -6.647 5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12931E+05 -8.478 6 S2,gas -6.24 -36.31 -30.07 -4.626 0.41027E+05 -29.072 7 CO,gas 5.11 -12.59 -17.70 -5.445 0.24145E+05 -16.698 8 SO3,gas 24.88 -23.47 -48.34 -12.086 0.65955E+05 -47.344 9 O2,gas 66.26 -3.54 -69.80 -46.534 0.95228E+05 -68.801 10 SO2,gas 4.15 -21.70 -25.85 -6.892 0.35262E+05 -24.847 11 HCl,gas 7.30 -13.28 -20.58 -10.291 0.28079E+05 -20.581 19 ankerite -0.28 -4.86 -4.58 -0.763 0.62477E+04 22 aragonite 2.03 -0.39 -2.42 -0.805 0.32957E+04 23 brucite 16.44 14.02 -2.42 -0.483 0.32971E+04 24 calcite 1.87 -0.39 -2.26 -0.752 0.30784E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13126E+04 27 chlorite-Al-free 63.75 62.66 -1.09 -0.045 0.14817E+04 29 coesite -3.00 -5.37 -2.36 -0.788 0.32251E+04 31 cristobalite -3.11 -5.37 -2.25 -0.752 0.30763E+04 35 diopside 21.68 17.26 -4.42 -0.442 0.60322E+04 37 dolomite,ordered 3.05 -0.72 -3.77 -0.628 0.51435E+04 55 magnesite 2.40 -0.34 -2.74 -0.912 0.37333E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10276E+04 59 magnesioferrite 36.36 32.02 -4.34 -0.354 0.59222E+04 70 pyrrhotite -3.74 -6.50 -2.75 -0.918 0.37556E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.694 0.25734E+04 72 quartz -3.75 -5.37 -1.62 -0.539 0.22059E+04 77 siderite -1.76 -4.47 -2.71 -0.904 0.37010E+04 81 talc 23.39 20.60 -2.80 -0.164 0.38145E+04 85 tridymite -3.25 -5.37 -2.11 -0.704 0.28798E+04 88 troilite-low -4.00 -6.50 -2.49 -0.831 0.33996E+04 92 wollastonite 13.43 8.60 -4.83 -0.966 0.65866E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.37 -1.85 -0.617 0.25252E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67089E+04 105 dolomite,disordered 4.07 -0.72 -4.79 -0.798 0.65348E+04 106 ferrous-oxide 13.53 9.89 -3.65 -0.912 0.49772E+04 110 silica-amorphous -2.46 -5.37 -2.90 -0.968 0.39617E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0160000 g New total amount of reactant added: 0.0170000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0170000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722624E-03 Osmotic coef. = 0.9912 True ionic strength = .2883911E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.40346E-09 -9.3942 0.38874E-09 -9.4103 0.96351E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13293E-03 -3.8764 0.96337E+00 -0.0162 4 SO4-- 0.23738E-04 -4.6246 0.21578E-04 -4.6660 0.90901E+00 -0.0414 5 HCO3- 0.11507E-04 -4.9390 0.11086E-04 -4.9552 0.96339E+00 -0.0162 6 HS- 0.11096E-06 -6.9548 0.10689E-06 -6.9710 0.96337E+00 -0.0162 7 H4SiO4 0.40683E-05 -5.3906 0.40683E-05 -5.3906 0.10000E+01 0.0000 8 Ca++ 0.16198E-04 -4.7905 0.14723E-04 -4.8320 0.90891E+00 -0.0415 9 Mg++ 0.18115E-04 -4.7420 0.16464E-04 -4.7835 0.90886E+00 -0.0415 10 Fe++ 0.12864E-08 -8.8906 0.11692E-08 -8.9321 0.90887E+00 -0.0415 11 Na+ 0.16012E-03 -3.7956 0.15425E-03 -3.8118 0.96337E+00 -0.0162 12 HSiO3- 0.15682E-05 -5.8046 0.15107E-05 -5.8208 0.96337E+00 -0.0162 13 Ca(HSiO3)+ 0.23575E-09 -9.6276 0.22712E-09 -9.6437 0.96339E+00 -0.0162 14 Mg(HSiO3)+ 0.46880E-09 -9.3290 0.45164E-09 -9.3452 0.96339E+00 -0.0162 15 NaHSiO3,aq 0.15750E-07 -7.8027 0.15750E-07 -7.8027 0.10000E+01 0.0000 16 CH4,aq 0.70610E-13 -13.1511 0.70605E-13 -13.1512 0.99994E+00 0.0000 21 CO,aq 0.19285E-19 -19.7148 0.19285E-19 -19.7148 0.10000E+01 0.0000 22 CO2,aq 0.94399E-08 -8.0250 0.94393E-08 -8.0251 0.99994E+00 0.0000 23 CO3-2 0.14867E-05 -5.8278 0.13514E-05 -5.8692 0.90898E+00 -0.0414 24 CaCO3,aq 0.42130E-07 -7.3754 0.42130E-07 -7.3754 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18826E-08 -8.7252 0.18137E-08 -8.7414 0.96339E+00 -0.0162 26 CaCl+ 0.10343E-08 -8.9854 0.99640E-09 -9.0016 0.96339E+00 -0.0162 27 CaCl2,aq 0.58737E-13 -13.2311 0.58737E-13 -13.2311 0.10000E+01 0.0000 28 CaOH+ 0.57590E-08 -8.2397 0.55482E-08 -8.2559 0.96339E+00 -0.0162 29 CaSO4,aq 0.40888E-07 -7.3884 0.40888E-07 -7.3884 0.10000E+01 0.0000 30 HCl,aq 0.10135E-13 -13.9942 0.10135E-13 -13.9942 0.10000E+01 0.0000 35 FeCl+ 0.11131E-12 -12.9535 0.10724E-12 -12.9697 0.96339E+00 -0.0162 38 FeO,aq 0.30545E-10 -10.5151 0.30545E-10 -10.5151 0.10000E+01 0.0000 39 FeOH+ 0.15191E-08 -8.8184 0.14635E-08 -8.8346 0.96339E+00 -0.0162 40 HFeO2- 0.12960E-09 -9.8874 0.12485E-09 -9.9036 0.96337E+00 -0.0162 41 FeO+ 0.14488E-14 -14.8390 0.13957E-14 -14.8552 0.96339E+00 -0.0162 43 FeO2- 0.10167E-11 -11.9928 0.97944E-12 -12.0090 0.96337E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17708E-09 -9.7518 0.17707E-09 -9.7519 0.99994E+00 0.0000 46 MgCO3,aq 0.21131E-07 -7.6751 0.21131E-07 -7.6751 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20526E-08 -8.6877 0.19774E-08 -8.7039 0.96339E+00 -0.0162 48 MgCl+ 0.16611E-08 -8.7796 0.16003E-08 -8.7958 0.96339E+00 -0.0162 49 MgOH+ 0.91177E-07 -7.0401 0.87839E-07 -7.0563 0.96339E+00 -0.0162 50 NaCl,aq 0.34172E-08 -8.4663 0.34172E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.24885E-08 -8.6041 0.24885E-08 -8.6041 0.10000E+01 0.0000 53 OH- 0.27231E-04 -4.5649 0.26233E-04 -4.5811 0.96336E+00 -0.0162 56 H2S,aq 0.40208E-09 -9.3957 0.40205E-09 -9.3957 0.99994E+00 0.0000 57 S2-2 0.10257E-16 -16.9890 0.93235E-17 -17.0304 0.90898E+00 -0.0414 63 SO3-2 0.12860E-14 -14.8908 0.11692E-14 -14.9321 0.90918E+00 -0.0414 64 HSO3- 0.74794E-17 -17.1261 0.72055E-17 -17.1423 0.96337E+00 -0.0162 65 HSO4- 0.82332E-12 -12.0844 0.79319E-12 -12.1006 0.96340E+00 -0.0162 67 S2O3-2 0.58844E-16 -16.2303 0.53488E-16 -16.2717 0.90898E+00 -0.0414 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4034598E-09 -.3045676E-04 -.3069823E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999867E+06 0.0000 3 Cl- 0.1379854E-03 0.1379916E-03 0.4892158E+01 5.5340 4 SO4-- 0.2373807E-04 0.2377891E-04 0.2284214E+01 14.1547 5 HCO3- 0.1150681E-04 0.1307019E-04 0.7974970E+00 4.4551 6 HS- 0.1109572E-06 0.1114033E-06 0.3684288E-02 2.4393 7 H4SiO4 0.4068302E-05 0.5652944E-05 0.5433287E+00 -5.3906 8 Ca++ 0.1619819E-04 0.1629012E-04 0.6528680E+00 13.9887 9 Mg++ 0.1811471E-04 0.1823120E-04 0.4432317E+00 14.0372 10 Fe++ 0.1286442E-08 0.2968304E-08 0.1657690E-03 9.8886 11 Na+ 0.1601175E-03 0.1601392E-03 0.3681525E+01 5.5986 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4138955E-03 -.3045633E-04 -.3834391E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550749E+02 0.7332253E-04 0.0000000E+00 3 Cl- 0.1379896E-03 0.1379896E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2586114E-04 0.2377858E-04 0.2082568E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2242081E-06 0.1114017E-06 -.3356099E-06 0.0000000E+00 7 H4SiO4 0.1242177E-03 0.5652863E-05 0.1185648E-03 0.0000000E+00 8 Ca++ 0.1628989E-04 0.1628989E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1935268E-03 0.1823094E-04 0.1752958E-03 0.0000000E+00 10 Fe++ 0.1834145E-04 0.2968262E-08 0.1833848E-04 0.0000000E+00 11 Na+ 0.1601369E-03 0.1601369E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3388E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0170000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8505E-06 -6.070 0.3161E-03 -3.500 1.776 0.1019E-03 hematite 0.7457E-05 -5.127 0.1191E-02 -2.924 6.689 0.2257E-03 lizardite 0.5843E-04 -4.233 0.1619E-01 -1.791 90.95 0.6220E-02 pyrite 0.8735E-06 -6.059 0.1048E-03 -3.980 0.5886 0.2091E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1435E-01 0.1435E-01 1.0000 -1.843 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9857E+00 0.9857E+00 1.0000 -0.006 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.017804 g Volume = 0.006569 cm3 Porosity: 99.3475% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0170000 g log = -1.7696 Original solution: 999.9992902 g Original solution / Rock added: 58823.49 (Water/Rock Ratio), log = 4.7696 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9910E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8945E-05 1.0005 0.2801E-06 0.2800E-06 CH4,gas 0.1886E-08 1.0008 0.5908E-10 0.5904E-10 H2,gas 0.7282E-05 1.0000 0.2280E-06 0.2280E-06 H2S,gas 0.1065E-06 0.9998 0.3334E-08 0.3334E-08 S2,gas 0.2661E-27 1.0000 0.8329E-29 0.8329E-29 CO,gas 0.6343E-15 1.0000 0.1986E-16 0.1986E-16 SO3,gas 0.1386E-45 1.0000 0.4339E-47 0.4339E-47 O2,gas 0.8949E-02 1.0000 0.2801E-03 0.2801E-03 SO2,gas 0.4406E-23 1.0000 0.1379E-24 0.1379E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.37 -7.55 -2.518 0.10304E+05 -6.553 3 CH4,gas 3.97 -7.26 -11.23 -2.807 0.15319E+05 -10.229 4 H2,gas 9.42 1.78 -7.64 -4.367 0.10426E+05 -6.642 5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12929E+05 -8.477 6 S2,gas -6.24 -36.32 -30.08 -4.628 0.41037E+05 -29.079 7 CO,gas 5.11 -12.59 -17.70 -5.447 0.24151E+05 -16.702 8 SO3,gas 24.88 -23.49 -48.36 -12.091 0.65980E+05 -47.363 9 O2,gas 66.26 -3.55 -69.81 -46.540 0.95242E+05 -68.811 10 SO2,gas 4.15 -21.71 -25.86 -6.896 0.35281E+05 -24.860 11 HCl,gas 7.30 -13.29 -20.59 -10.295 0.28090E+05 -20.589 19 ankerite -0.28 -4.85 -4.58 -0.763 0.62431E+04 22 aragonite 2.03 -0.38 -2.41 -0.802 0.32819E+04 23 brucite 16.44 14.04 -2.40 -0.480 0.32742E+04 24 calcite 1.87 -0.38 -2.25 -0.749 0.30647E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13118E+04 27 chlorite-Al-free 63.75 62.66 -1.08 -0.045 0.14800E+04 29 coesite -3.00 -5.39 -2.39 -0.796 0.32590E+04 31 cristobalite -3.11 -5.39 -2.28 -0.760 0.31102E+04 35 diopside 21.68 17.24 -4.44 -0.444 0.60508E+04 37 dolomite,ordered 3.05 -0.71 -3.75 -0.625 0.51194E+04 55 magnesite 2.40 -0.33 -2.73 -0.910 0.37230E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10242E+04 59 magnesioferrite 36.36 32.04 -4.32 -0.353 0.58993E+04 70 pyrrhotite -3.74 -6.49 -2.75 -0.916 0.37506E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.88 -0.693 0.25696E+04 72 quartz -3.75 -5.39 -1.64 -0.547 0.22398E+04 77 siderite -1.76 -4.48 -2.72 -0.906 0.37101E+04 81 talc 23.39 20.55 -2.85 -0.167 0.38815E+04 85 tridymite -3.25 -5.39 -2.14 -0.712 0.29137E+04 88 troilite-low -4.00 -6.49 -2.49 -0.829 0.33945E+04 92 wollastonite 13.43 8.60 -4.83 -0.967 0.65942E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.39 -1.88 -0.625 0.25591E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67079E+04 105 dolomite,disordered 4.07 -0.71 -4.77 -0.795 0.65107E+04 106 ferrous-oxide 13.53 9.89 -3.65 -0.911 0.49738E+04 110 silica-amorphous -2.46 -5.39 -2.93 -0.976 0.39956E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0170000 g New total amount of reactant added: 0.0180000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0180000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722880E-03 Osmotic coef. = 0.9912 True ionic strength = .2886803E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.39585E-09 -9.4025 0.38140E-09 -9.4186 0.96350E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13293E-03 -3.8764 0.96336E+00 -0.0162 4 SO4-- 0.23621E-04 -4.6267 0.21470E-04 -4.6682 0.90897E+00 -0.0414 5 HCO3- 0.11480E-04 -4.9400 0.11060E-04 -4.9562 0.96338E+00 -0.0162 6 HS- 0.11342E-06 -6.9453 0.10926E-06 -6.9615 0.96336E+00 -0.0162 7 H4SiO4 0.38390E-05 -5.4158 0.38390E-05 -5.4158 0.10000E+01 0.0000 8 Ca++ 0.16304E-04 -4.7877 0.14818E-04 -4.8292 0.90887E+00 -0.0415 9 Mg++ 0.18134E-04 -4.7415 0.16481E-04 -4.7830 0.90882E+00 -0.0415 10 Fe++ 0.12455E-08 -8.9046 0.11320E-08 -8.9462 0.90883E+00 -0.0415 11 Na+ 0.16012E-03 -3.7955 0.15425E-03 -3.8118 0.96336E+00 -0.0162 12 HSiO3- 0.15083E-05 -5.8215 0.14530E-05 -5.8377 0.96336E+00 -0.0162 13 Ca(HSiO3)+ 0.22822E-09 -9.6417 0.21986E-09 -9.6579 0.96338E+00 -0.0162 14 Mg(HSiO3)+ 0.45136E-09 -9.3455 0.43483E-09 -9.3617 0.96338E+00 -0.0162 15 NaHSiO3,aq 0.15148E-07 -7.8196 0.15148E-07 -7.8196 0.10000E+01 0.0000 16 CH4,aq 0.72371E-13 -13.1404 0.72366E-13 -13.1405 0.99994E+00 0.0000 21 CO,aq 0.19096E-19 -19.7191 0.19096E-19 -19.7191 0.10000E+01 0.0000 22 CO2,aq 0.92405E-08 -8.0343 0.92399E-08 -8.0343 0.99994E+00 0.0000 23 CO3-2 0.15119E-05 -5.8205 0.13742E-05 -5.8619 0.90895E+00 -0.0415 24 CaCO3,aq 0.43120E-07 -7.3653 0.43120E-07 -7.3653 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18905E-08 -8.7234 0.18213E-08 -8.7396 0.96338E+00 -0.0162 26 CaCl+ 0.10410E-08 -8.9826 0.10029E-08 -8.9988 0.96338E+00 -0.0162 27 CaCl2,aq 0.59118E-13 -13.2283 0.59118E-13 -13.2283 0.10000E+01 0.0000 28 CaOH+ 0.59079E-08 -8.2286 0.56916E-08 -8.2448 0.96338E+00 -0.0162 29 CaSO4,aq 0.40949E-07 -7.3878 0.40949E-07 -7.3878 0.10000E+01 0.0000 30 HCl,aq 0.99438E-14 -14.0024 0.99438E-14 -14.0024 0.10000E+01 0.0000 35 FeCl+ 0.10777E-12 -12.9675 0.10382E-12 -12.9837 0.96338E+00 -0.0162 38 FeO,aq 0.30721E-10 -10.5126 0.30721E-10 -10.5126 0.10000E+01 0.0000 39 FeOH+ 0.14990E-08 -8.8242 0.14441E-08 -8.8404 0.96338E+00 -0.0162 40 HFeO2- 0.13285E-09 -9.8766 0.12799E-09 -9.8928 0.96336E+00 -0.0162 41 FeO+ 0.14214E-14 -14.8473 0.13694E-14 -14.8635 0.96338E+00 -0.0162 43 FeO2- 0.10362E-11 -11.9845 0.99828E-12 -12.0007 0.96336E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17913E-09 -9.7468 0.17911E-09 -9.7469 0.99994E+00 0.0000 46 MgCO3,aq 0.21510E-07 -7.6674 0.21510E-07 -7.6674 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20500E-08 -8.6883 0.19749E-08 -8.7045 0.96338E+00 -0.0162 48 MgCl+ 0.16628E-08 -8.7792 0.16019E-08 -8.7954 0.96338E+00 -0.0162 49 MgOH+ 0.93028E-07 -7.0314 0.89621E-07 -7.0476 0.96338E+00 -0.0162 50 NaCl,aq 0.34173E-08 -8.4663 0.34173E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.25364E-08 -8.5958 0.25364E-08 -8.5958 0.10000E+01 0.0000 53 OH- 0.27755E-04 -4.5567 0.26738E-04 -4.5729 0.96335E+00 -0.0162 56 H2S,aq 0.40323E-09 -9.3944 0.40321E-09 -9.3945 0.99994E+00 0.0000 57 S2-2 0.10595E-16 -16.9749 0.96302E-17 -17.0164 0.90895E+00 -0.0415 63 SO3-2 0.12944E-14 -14.8879 0.11768E-14 -14.9293 0.90914E+00 -0.0414 64 HSO3- 0.73862E-17 -17.1316 0.71156E-17 -17.1478 0.96336E+00 -0.0162 65 HSO4- 0.80376E-12 -12.0949 0.77434E-12 -12.1111 0.96340E+00 -0.0162 67 S2O3-2 0.58721E-16 -16.2312 0.53374E-16 -16.2727 0.90895E+00 -0.0415 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3958484E-09 -.3094916E-04 -.3119453E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000 3 Cl- 0.1379864E-03 0.1379925E-03 0.4892191E+01 5.5422 4 SO4-- 0.2362053E-04 0.2366143E-04 0.2272929E+01 14.1691 5 HCO3- 0.1148046E-04 0.1307019E-04 0.7974971E+00 4.4624 6 HS- 0.1134184E-06 0.1138661E-06 0.3765738E-02 2.4571 7 H4SiO4 0.3839031E-05 0.5363153E-05 0.5154757E+00 -5.4158 8 Ca++ 0.1630398E-04 0.1639712E-04 0.6571560E+00 14.0080 9 Mg++ 0.1813402E-04 0.1825272E-04 0.4437551E+00 14.0542 10 Fe++ 0.1245524E-08 0.2910768E-08 0.1625558E-03 9.8911 11 Na+ 0.1601220E-03 0.1601431E-03 0.3681615E+01 5.6069 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4390093E-03 -.3094871E-04 -.4080606E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550748E+02 0.7804438E-04 0.0000000E+00 3 Cl- 0.1379905E-03 0.1379905E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2588212E-04 0.2366109E-04 0.2221032E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2373968E-06 0.1138645E-06 -.3512613E-06 0.0000000E+00 7 H4SiO4 0.1315246E-03 0.5363076E-05 0.1261616E-03 0.0000000E+00 8 Ca++ 0.1639688E-04 0.1639688E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2049107E-03 0.1825246E-04 0.1866583E-03 0.0000000E+00 10 Fe++ 0.1942036E-04 0.2910727E-08 0.1941745E-04 0.0000000E+00 11 Na+ 0.1601408E-03 0.1601408E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8132E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0180000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8614E-06 -6.065 0.3202E-03 -3.495 1.690 0.1032E-03 hematite 0.7949E-05 -5.100 0.1269E-02 -2.896 6.702 0.2406E-03 lizardite 0.6222E-04 -4.206 0.1724E-01 -1.763 91.02 0.6624E-02 pyrite 0.9349E-06 -6.029 0.1122E-03 -3.950 0.5921 0.2238E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1365E-01 0.1365E-01 1.0000 -1.865 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9863E+00 0.9863E+00 1.0000 -0.006 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.018943 g Volume = 0.006990 cm3 Porosity: 99.3060% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0180000 g log = -1.7447 Original solution: 999.9992902 g Original solution / Rock added: 55555.52 (Water/Rock Ratio), log = 4.7447 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9912E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8757E-05 1.0005 0.2742E-06 0.2741E-06 CH4,gas 0.1933E-08 1.0008 0.6056E-10 0.6051E-10 H2,gas 0.7368E-05 1.0000 0.2306E-06 0.2306E-06 H2S,gas 0.1068E-06 0.9998 0.3343E-08 0.3344E-08 S2,gas 0.2616E-27 1.0000 0.8186E-29 0.8186E-29 CO,gas 0.6282E-15 1.0000 0.1966E-16 0.1966E-16 SO3,gas 0.1328E-45 1.0000 0.4156E-47 0.4156E-47 O2,gas 0.8747E-02 1.0000 0.2738E-03 0.2738E-03 SO2,gas 0.4270E-23 1.0000 0.1336E-24 0.1336E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -14.37 -7.56 -2.521 0.10317E+05 -6.562 3 CH4,gas 3.97 -7.25 -11.22 -2.804 0.15304E+05 -10.218 4 H2,gas 9.42 1.78 -7.64 -4.364 0.10419E+05 -6.637 5 H2S,gas -6.90 -16.38 -9.48 -4.738 0.12928E+05 -8.476 6 S2,gas -6.24 -36.32 -30.09 -4.629 0.41047E+05 -29.087 7 CO,gas 5.11 -12.59 -17.71 -5.448 0.24157E+05 -16.706 8 SO3,gas 24.88 -23.51 -48.38 -12.095 0.66006E+05 -47.381 9 O2,gas 66.26 -3.56 -69.82 -46.547 0.95255E+05 -68.821 10 SO2,gas 4.15 -21.72 -25.87 -6.900 0.35300E+05 -24.874 11 HCl,gas 7.30 -13.29 -20.60 -10.299 0.28101E+05 -20.598 19 ankerite -0.28 -4.85 -4.57 -0.762 0.62386E+04 22 aragonite 2.03 -0.37 -2.40 -0.799 0.32682E+04 23 brucite 16.44 14.05 -2.38 -0.477 0.32510E+04 24 calcite 1.87 -0.37 -2.24 -0.745 0.30509E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13109E+04 27 chlorite-Al-free 63.75 62.66 -1.08 -0.045 0.14783E+04 29 coesite -3.00 -5.42 -2.41 -0.805 0.32934E+04 31 cristobalite -3.11 -5.42 -2.30 -0.768 0.31446E+04 35 diopside 21.68 17.23 -4.45 -0.445 0.60700E+04 37 dolomite,ordered 3.05 -0.69 -3.73 -0.622 0.50951E+04 55 magnesite 2.40 -0.32 -2.72 -0.907 0.37124E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10208E+04 59 magnesioferrite 36.36 32.06 -4.31 -0.352 0.58761E+04 70 pyrrhotite -3.74 -6.49 -2.75 -0.915 0.37455E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.88 -0.692 0.25657E+04 72 quartz -3.75 -5.42 -1.67 -0.556 0.22742E+04 77 siderite -1.76 -4.48 -2.73 -0.909 0.37194E+04 81 talc 23.39 20.50 -2.89 -0.170 0.39494E+04 85 tridymite -3.25 -5.42 -2.16 -0.720 0.29481E+04 88 troilite-low -4.00 -6.49 -2.48 -0.828 0.33894E+04 92 wollastonite 13.43 8.59 -4.84 -0.968 0.66021E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.42 -1.90 -0.634 0.25935E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67070E+04 105 dolomite,disordered 4.07 -0.69 -4.75 -0.792 0.64864E+04 106 ferrous-oxide 13.53 9.89 -3.64 -0.911 0.49704E+04 110 silica-amorphous -2.46 -5.42 -2.95 -0.985 0.40300E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0180000 g New total amount of reactant added: 0.0190000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0190000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723225E-03 Osmotic coef. = 0.9912 True ionic strength = .2889859E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.38834E-09 -9.4108 0.37417E-09 -9.4269 0.96349E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13293E-03 -3.8764 0.96335E+00 -0.0162 4 SO4-- 0.23502E-04 -4.6289 0.21361E-04 -4.6704 0.90894E+00 -0.0415 5 HCO3- 0.11454E-04 -4.9411 0.11034E-04 -4.9573 0.96337E+00 -0.0162 6 HS- 0.11595E-06 -6.9357 0.11170E-06 -6.9520 0.96336E+00 -0.0162 7 H4SiO4 0.36198E-05 -5.4413 0.36198E-05 -5.4413 0.10000E+01 0.0000 8 Ca++ 0.16410E-04 -4.7849 0.14914E-04 -4.8264 0.90884E+00 -0.0415 9 Mg++ 0.18159E-04 -4.7409 0.16503E-04 -4.7824 0.90879E+00 -0.0415 10 Fe++ 0.12057E-08 -8.9188 0.10958E-08 -8.9603 0.90880E+00 -0.0415 11 Na+ 0.16013E-03 -3.7955 0.15426E-03 -3.8118 0.96335E+00 -0.0162 12 HSiO3- 0.14497E-05 -5.8387 0.13966E-05 -5.8549 0.96335E+00 -0.0162 13 Ca(HSiO3)+ 0.22076E-09 -9.6561 0.21268E-09 -9.6723 0.96337E+00 -0.0162 14 Mg(HSiO3)+ 0.43441E-09 -9.3621 0.41850E-09 -9.3783 0.96337E+00 -0.0162 15 NaHSiO3,aq 0.14560E-07 -7.8368 0.14560E-07 -7.8368 0.10000E+01 0.0000 16 CH4,aq 0.74186E-13 -13.1297 0.74182E-13 -13.1297 0.99994E+00 0.0000 21 CO,aq 0.18907E-19 -19.7234 0.18907E-19 -19.7234 0.10000E+01 0.0000 22 CO2,aq 0.90439E-08 -8.0436 0.90433E-08 -8.0437 0.99994E+00 0.0000 23 CO3-2 0.15376E-05 -5.8132 0.13975E-05 -5.8546 0.90891E+00 -0.0415 24 CaCO3,aq 0.44133E-07 -7.3552 0.44133E-07 -7.3552 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18982E-08 -8.7217 0.18287E-08 -8.7379 0.96337E+00 -0.0162 26 CaCl+ 0.10477E-08 -8.9798 0.10093E-08 -8.9960 0.96337E+00 -0.0162 27 CaCl2,aq 0.59499E-13 -13.2255 0.59499E-13 -13.2255 0.10000E+01 0.0000 28 CaOH+ 0.60611E-08 -8.2175 0.58390E-08 -8.2337 0.96337E+00 -0.0162 29 CaSO4,aq 0.41003E-07 -7.3872 0.41003E-07 -7.3872 0.10000E+01 0.0000 30 HCl,aq 0.97552E-14 -14.0108 0.97552E-14 -14.0108 0.10000E+01 0.0000 35 FeCl+ 0.10432E-12 -12.9816 0.10050E-12 -12.9978 0.96337E+00 -0.0162 38 FeO,aq 0.30899E-10 -10.5101 0.30899E-10 -10.5101 0.10000E+01 0.0000 39 FeOH+ 0.14791E-08 -8.8300 0.14249E-08 -8.8462 0.96337E+00 -0.0162 40 HFeO2- 0.13621E-09 -9.8658 0.13122E-09 -9.8820 0.96335E+00 -0.0162 41 FeO+ 0.13945E-14 -14.8556 0.13434E-14 -14.8718 0.96337E+00 -0.0162 43 FeO2- 0.10563E-11 -11.9762 0.10176E-11 -11.9924 0.96335E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18121E-09 -9.7418 0.18120E-09 -9.7418 0.99994E+00 0.0000 46 MgCO3,aq 0.21904E-07 -7.6595 0.21904E-07 -7.6595 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20479E-08 -8.6887 0.19729E-08 -8.7049 0.96337E+00 -0.0162 48 MgCl+ 0.16650E-08 -8.7786 0.16040E-08 -8.7948 0.96337E+00 -0.0162 49 MgOH+ 0.94955E-07 -7.0225 0.91477E-07 -7.0387 0.96337E+00 -0.0162 50 NaCl,aq 0.34173E-08 -8.4663 0.34173E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.25855E-08 -8.5875 0.25855E-08 -8.5875 0.10000E+01 0.0000 53 OH- 0.28292E-04 -4.5483 0.27255E-04 -4.5646 0.96334E+00 -0.0162 56 H2S,aq 0.40440E-09 -9.3932 0.40438E-09 -9.3932 0.99994E+00 0.0000 57 S2-2 0.10945E-16 -16.9608 0.99485E-17 -17.0022 0.90891E+00 -0.0415 63 SO3-2 0.13029E-14 -14.8851 0.11844E-14 -14.9265 0.90911E+00 -0.0414 64 HSO3- 0.72932E-17 -17.1371 0.70260E-17 -17.1533 0.96335E+00 -0.0162 65 HSO4- 0.78452E-12 -12.1054 0.75580E-12 -12.1216 0.96339E+00 -0.0162 67 S2O3-2 0.58595E-16 -16.2321 0.53257E-16 -16.2736 0.90891E+00 -0.0415 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3883439E-09 -.3145625E-04 -.3170565E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000 3 Cl- 0.1379873E-03 0.1379934E-03 0.4892224E+01 5.5506 4 SO4-- 0.2350150E-04 0.2354246E-04 0.2261501E+01 14.1835 5 HCO3- 0.1145358E-04 0.1307019E-04 0.7974972E+00 4.4697 6 HS- 0.1159473E-06 0.1163968E-06 0.3849430E-02 2.4750 7 H4SiO4 0.3619846E-05 0.5084751E-05 0.4887173E+00 -5.4413 8 Ca++ 0.1640974E-04 0.1650411E-04 0.6614441E+00 14.0275 9 Mg++ 0.1815914E-04 0.1828014E-04 0.4444217E+00 14.0714 10 Fe++ 0.1205727E-08 0.2854637E-08 0.1594211E-03 9.8936 11 Na+ 0.1601264E-03 0.1601470E-03 0.3681704E+01 5.6152 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4641232E-03 -.3145579E-04 -.4326674E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550747E+02 0.8277030E-04 0.0000000E+00 3 Cl- 0.1379914E-03 0.1379914E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2590310E-04 0.2354212E-04 0.2360983E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2505855E-06 0.1163951E-06 -.3669806E-06 0.0000000E+00 7 H4SiO4 0.1388316E-03 0.5084678E-05 0.1337469E-03 0.0000000E+00 8 Ca++ 0.1650387E-04 0.1650387E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2162946E-03 0.1827988E-04 0.1980148E-03 0.0000000E+00 10 Fe++ 0.2049927E-04 0.2854595E-08 0.2049642E-04 0.0000000E+00 11 Na+ 0.1601446E-03 0.1601446E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8685E-06 -6.061 0.3229E-03 -3.491 1.608 0.1040E-03 hematite 0.8447E-05 -5.073 0.1349E-02 -2.870 6.717 0.2557E-03 lizardite 0.6600E-04 -4.180 0.1829E-01 -1.738 91.08 0.7027E-02 pyrite 0.9970E-06 -6.001 0.1196E-03 -3.922 0.5957 0.2387E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1299E-01 0.1299E-01 1.0000 -1.886 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9870E+00 0.9870E+00 1.0000 -0.006 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.020082 g Volume = 0.007410 cm3 Porosity: 99.2646% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0190000 g log = -1.7212 Original solution: 999.9992902 g Original solution / Rock added: 52631.54 (Water/Rock Ratio), log = 4.7212 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9914E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8573E-05 1.0005 0.2684E-06 0.2682E-06 CH4,gas 0.1982E-08 1.0008 0.6207E-10 0.6203E-10 H2,gas 0.7455E-05 1.0000 0.2333E-06 0.2333E-06 H2S,gas 0.1072E-06 0.9998 0.3353E-08 0.3354E-08 S2,gas 0.2571E-27 1.0000 0.8045E-29 0.8045E-29 CO,gas 0.6221E-15 1.0000 0.1947E-16 0.1947E-16 SO3,gas 0.1272E-45 1.0000 0.3979E-47 0.3979E-47 O2,gas 0.8549E-02 1.0000 0.2675E-03 0.2675E-03 SO2,gas 0.4137E-23 1.0000 0.1295E-24 0.1295E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -14.38 -7.57 -2.524 0.10329E+05 -6.571 3 CH4,gas 3.97 -7.24 -11.21 -2.802 0.15290E+05 -10.207 4 H2,gas 9.42 1.79 -7.63 -4.361 0.10412E+05 -6.632 5 H2S,gas -6.90 -16.38 -9.47 -4.737 0.12926E+05 -8.475 6 S2,gas -6.24 -36.33 -30.09 -4.630 0.41057E+05 -29.094 7 CO,gas 5.11 -12.60 -17.71 -5.449 0.24162E+05 -16.711 8 SO3,gas 24.88 -23.52 -48.40 -12.100 0.66032E+05 -47.400 9 O2,gas 66.26 -3.57 -69.83 -46.554 0.95269E+05 -68.831 10 SO2,gas 4.15 -21.74 -25.89 -6.903 0.35318E+05 -24.888 11 HCl,gas 7.30 -13.30 -20.61 -10.303 0.28112E+05 -20.606 19 ankerite -0.28 -4.85 -4.57 -0.762 0.62341E+04 22 aragonite 2.03 -0.36 -2.39 -0.795 0.32544E+04 23 brucite 16.44 14.07 -2.37 -0.473 0.32275E+04 24 calcite 1.87 -0.36 -2.23 -0.742 0.30371E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13101E+04 27 chlorite-Al-free 63.75 62.66 -1.08 -0.045 0.14767E+04 29 coesite -3.00 -5.44 -2.44 -0.813 0.33282E+04 31 cristobalite -3.11 -5.44 -2.33 -0.777 0.31794E+04 35 diopside 21.68 17.22 -4.46 -0.446 0.60896E+04 37 dolomite,ordered 3.05 -0.67 -3.72 -0.619 0.50706E+04 55 magnesite 2.40 -0.31 -2.71 -0.904 0.37017E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10174E+04 59 magnesioferrite 36.36 32.07 -4.29 -0.350 0.58526E+04 70 pyrrhotite -3.74 -6.49 -2.74 -0.914 0.37403E+04 71 pyrrhotiteFe0.875 -6.07 -7.94 -1.88 -0.691 0.25618E+04 72 quartz -3.75 -5.44 -1.69 -0.564 0.23090E+04 77 siderite -1.76 -4.49 -2.73 -0.911 0.37287E+04 81 talc 23.39 20.45 -2.95 -0.173 0.40182E+04 85 tridymite -3.25 -5.44 -2.19 -0.729 0.29829E+04 88 troilite-low -4.00 -6.49 -2.48 -0.827 0.33842E+04 92 wollastonite 13.43 8.59 -4.85 -0.969 0.66105E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.44 -1.93 -0.642 0.26283E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67063E+04 105 dolomite,disordered 4.07 -0.67 -4.74 -0.789 0.64619E+04 106 ferrous-oxide 13.53 9.89 -3.64 -0.910 0.49670E+04 110 silica-amorphous -2.46 -5.44 -2.98 -0.993 0.40648E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0190000 g New total amount of reactant added: 0.0200000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0200000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723666E-03 Osmotic coef. = 0.9912 True ionic strength = .2893090E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.38095E-09 -9.4191 0.36703E-09 -9.4353 0.96348E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13293E-03 -3.8764 0.96334E+00 -0.0162 4 SO4-- 0.23381E-04 -4.6311 0.21251E-04 -4.6726 0.90890E+00 -0.0415 5 HCO3- 0.11426E-04 -4.9421 0.11007E-04 -4.9583 0.96336E+00 -0.0162 6 HS- 0.11855E-06 -6.9261 0.11420E-06 -6.9423 0.96334E+00 -0.0162 7 H4SiO4 0.34104E-05 -5.4672 0.34104E-05 -5.4672 0.10000E+01 0.0000 8 Ca++ 0.16515E-04 -4.7821 0.15009E-04 -4.8236 0.90880E+00 -0.0415 9 Mg++ 0.18190E-04 -4.7402 0.16530E-04 -4.7817 0.90875E+00 -0.0416 10 Fe++ 0.11670E-08 -8.9329 0.10605E-08 -8.9745 0.90876E+00 -0.0416 11 Na+ 0.16013E-03 -3.7955 0.15426E-03 -3.8117 0.96334E+00 -0.0162 12 HSiO3- 0.13924E-05 -5.8562 0.13413E-05 -5.8725 0.96334E+00 -0.0162 13 Ca(HSiO3)+ 0.21339E-09 -9.6708 0.20558E-09 -9.6870 0.96336E+00 -0.0162 14 Mg(HSiO3)+ 0.41793E-09 -9.3789 0.40262E-09 -9.3951 0.96336E+00 -0.0162 15 NaHSiO3,aq 0.13984E-07 -7.8544 0.13984E-07 -7.8544 0.10000E+01 0.0000 16 CH4,aq 0.76059E-13 -13.1189 0.76054E-13 -13.1189 0.99994E+00 0.0000 21 CO,aq 0.18719E-19 -19.7277 0.18719E-19 -19.7277 0.10000E+01 0.0000 22 CO2,aq 0.88501E-08 -8.0530 0.88496E-08 -8.0531 0.99994E+00 0.0000 23 CO3-2 0.15638E-05 -5.8058 0.14213E-05 -5.8473 0.90887E+00 -0.0415 24 CaCO3,aq 0.45170E-07 -7.3452 0.45170E-07 -7.3452 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19058E-08 -8.7199 0.18360E-08 -8.7361 0.96336E+00 -0.0162 26 CaCl+ 0.10544E-08 -8.9770 0.10158E-08 -8.9932 0.96336E+00 -0.0162 27 CaCl2,aq 0.59880E-13 -13.2227 0.59880E-13 -13.2227 0.10000E+01 0.0000 28 CaOH+ 0.62184E-08 -8.2063 0.59906E-08 -8.2225 0.96336E+00 -0.0162 29 CaSO4,aq 0.41053E-07 -7.3867 0.41053E-07 -7.3867 0.10000E+01 0.0000 30 HCl,aq 0.95692E-14 -14.0191 0.95692E-14 -14.0191 0.10000E+01 0.0000 35 FeCl+ 0.10097E-12 -12.9958 0.97268E-13 -13.0120 0.96336E+00 -0.0162 38 FeO,aq 0.31080E-10 -10.5075 0.31080E-10 -10.5075 0.10000E+01 0.0000 39 FeOH+ 0.14594E-08 -8.8358 0.14059E-08 -8.8520 0.96336E+00 -0.0162 40 HFeO2- 0.13967E-09 -9.8549 0.13455E-09 -9.8711 0.96334E+00 -0.0162 41 FeO+ 0.13679E-14 -14.8639 0.13178E-14 -14.8801 0.96336E+00 -0.0162 43 FeO2- 0.10768E-11 -11.9679 0.10374E-11 -11.9841 0.96334E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18333E-09 -9.7368 0.18332E-09 -9.7368 0.99994E+00 0.0000 46 MgCO3,aq 0.22313E-07 -7.6514 0.22313E-07 -7.6514 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20464E-08 -8.6890 0.19715E-08 -8.7052 0.96336E+00 -0.0162 48 MgCl+ 0.16678E-08 -8.7778 0.16067E-08 -8.7941 0.96336E+00 -0.0162 49 MgOH+ 0.96963E-07 -7.0134 0.93410E-07 -7.0296 0.96336E+00 -0.0162 50 NaCl,aq 0.34174E-08 -8.4663 0.34174E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.26358E-08 -8.5791 0.26358E-08 -8.5791 0.10000E+01 0.0000 53 OH- 0.28842E-04 -4.5400 0.27784E-04 -4.5562 0.96333E+00 -0.0162 56 H2S,aq 0.40558E-09 -9.3919 0.40555E-09 -9.3920 0.99994E+00 0.0000 57 S2-2 0.11309E-16 -16.9466 0.10279E-16 -16.9881 0.90887E+00 -0.0415 63 SO3-2 0.13114E-14 -14.8823 0.11921E-14 -14.9237 0.90907E+00 -0.0414 64 HSO3- 0.72007E-17 -17.1426 0.69368E-17 -17.1588 0.96334E+00 -0.0162 65 HSO4- 0.76560E-12 -12.1160 0.73756E-12 -12.1322 0.96338E+00 -0.0162 67 S2O3-2 0.58464E-16 -16.2331 0.53137E-16 -16.2746 0.90887E+00 -0.0415 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3809459E-09 -.3197840E-04 -.3223194E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000 3 Cl- 0.1379882E-03 0.1379943E-03 0.4892257E+01 5.5589 4 SO4-- 0.2338110E-04 0.2342211E-04 0.2249939E+01 14.1980 5 HCO3- 0.1142615E-04 0.1307019E-04 0.7974973E+00 4.4770 6 HS- 0.1185461E-06 0.1189973E-06 0.3935434E-02 2.4930 7 H4SiO4 0.3410432E-05 0.4817426E-05 0.4630236E+00 -5.4672 8 Ca++ 0.1651549E-04 0.1661110E-04 0.6657322E+00 14.0469 9 Mg++ 0.1819033E-04 0.1831374E-04 0.4452386E+00 14.0889 10 Fe++ 0.1167026E-08 0.2799887E-08 0.1563635E-03 9.8961 11 Na+ 0.1601308E-03 0.1601509E-03 0.3681794E+01 5.6235 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4892370E-03 -.3197794E-04 -.4572591E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550747E+02 0.8749980E-04 0.0000000E+00 3 Cl- 0.1379923E-03 0.1379923E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2592409E-04 0.2342177E-04 0.2502320E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2637743E-06 0.1189956E-06 -.3827698E-06 0.0000000E+00 7 H4SiO4 0.1461385E-03 0.4817356E-05 0.1413211E-03 0.0000000E+00 8 Ca++ 0.1661086E-04 0.1661086E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2276786E-03 0.1831347E-04 0.2093651E-03 0.0000000E+00 10 Fe++ 0.2157818E-04 0.2799847E-08 0.2157538E-04 0.0000000E+00 11 Na+ 0.1601485E-03 0.1601485E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0200000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8722E-06 -6.059 0.3242E-03 -3.489 1.528 0.1045E-03 hematite 0.8950E-05 -5.048 0.1429E-02 -2.845 6.735 0.2709E-03 lizardite 0.6979E-04 -4.156 0.1934E-01 -1.714 91.14 0.7429E-02 pyrite 0.1060E-05 -5.975 0.1272E-03 -3.896 0.5992 0.2537E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1234E-01 0.1234E-01 1.0000 -1.909 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9877E+00 0.9877E+00 1.0000 -0.005 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.021220 g Volume = 0.007830 cm3 Porosity: 99.2232% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0200000 g log = -1.6990 Original solution: 999.9992902 g Original solution / Rock added: 49999.96 (Water/Rock Ratio), log = 4.6990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9916E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8391E-05 1.0005 0.2626E-06 0.2625E-06 CH4,gas 0.2033E-08 1.0008 0.6364E-10 0.6359E-10 H2,gas 0.7544E-05 1.0000 0.2360E-06 0.2360E-06 H2S,gas 0.1075E-06 0.9998 0.3363E-08 0.3364E-08 S2,gas 0.2527E-27 1.0000 0.7906E-29 0.7906E-29 CO,gas 0.6160E-15 1.0000 0.1927E-16 0.1927E-16 SO3,gas 0.1218E-45 1.0000 0.3809E-47 0.3809E-47 O2,gas 0.8354E-02 1.0000 0.2613E-03 0.2613E-03 SO2,gas 0.4008E-23 1.0000 0.1254E-24 0.1254E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.48469E-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 -14.39 -7.58 -2.527 0.10342E+05 -6.581 3 CH4,gas 3.97 -7.23 -11.20 -2.799 0.15275E+05 -10.196 4 H2,gas 9.42 1.79 -7.63 -4.358 0.10405E+05 -6.627 5 H2S,gas -6.90 -16.38 -9.47 -4.737 0.12924E+05 -8.473 6 S2,gas -6.24 -36.34 -30.10 -4.631 0.41068E+05 -29.102 7 CO,gas 5.11 -12.60 -17.72 -5.451 0.24168E+05 -16.715 8 SO3,gas 24.88 -23.54 -48.42 -12.105 0.66058E+05 -47.419 9 O2,gas 66.26 -3.58 -69.84 -46.561 0.95283E+05 -68.841 10 SO2,gas 4.15 -21.75 -25.90 -6.907 0.35337E+05 -24.902 11 HCl,gas 7.30 -13.31 -20.61 -10.307 0.28124E+05 -20.614 19 ankerite -0.28 -4.84 -4.57 -0.761 0.62298E+04 22 aragonite 2.03 -0.35 -2.38 -0.792 0.32407E+04 23 brucite 16.44 14.09 -2.35 -0.470 0.32037E+04 24 calcite 1.87 -0.35 -2.22 -0.739 0.30234E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13094E+04 27 chlorite-Al-free 63.75 62.66 -1.08 -0.045 0.14752E+04 29 coesite -3.00 -5.47 -2.47 -0.822 0.33635E+04 31 cristobalite -3.11 -5.47 -2.36 -0.785 0.32147E+04 35 diopside 21.68 17.20 -4.48 -0.448 0.61099E+04 37 dolomite,ordered 3.05 -0.65 -3.70 -0.616 0.50459E+04 55 magnesite 2.40 -0.30 -2.71 -0.902 0.36907E+04 56 magnetite 28.64 27.90 -0.74 -0.061 0.10139E+04 59 magnesioferrite 36.36 32.09 -4.27 -0.349 0.58288E+04 70 pyrrhotite -3.74 -6.48 -2.74 -0.913 0.37351E+04 71 pyrrhotiteFe0.875 -6.07 -7.94 -1.87 -0.690 0.25580E+04 72 quartz -3.75 -5.47 -1.72 -0.573 0.23443E+04 77 siderite -1.76 -4.50 -2.74 -0.913 0.37381E+04 81 talc 23.39 20.40 -3.00 -0.176 0.40881E+04 85 tridymite -3.25 -5.47 -2.21 -0.737 0.30183E+04 88 troilite-low -4.00 -6.48 -2.48 -0.826 0.33791E+04 92 wollastonite 13.43 8.58 -4.85 -0.970 0.66192E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.47 -1.95 -0.651 0.26636E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67055E+04 105 dolomite,disordered 4.07 -0.65 -4.72 -0.786 0.64372E+04 106 ferrous-oxide 13.53 9.90 -3.64 -0.910 0.49636E+04 110 silica-amorphous -2.46 -5.47 -3.01 -1.002 0.41001E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0200000 g New total amount of reactant added: 0.0210000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0210000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2724210E-03 Osmotic coef. = 0.9913 True ionic strength = .2896503E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.37365E-09 -9.4275 0.36000E-09 -9.4437 0.96347E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13293E-03 -3.8764 0.96333E+00 -0.0162 4 SO4-- 0.23259E-04 -4.6334 0.21140E-04 -4.6749 0.90886E+00 -0.0415 5 HCO3- 0.11398E-04 -4.9432 0.10980E-04 -4.9594 0.96335E+00 -0.0162 6 HS- 0.12122E-06 -6.9164 0.11677E-06 -6.9327 0.96333E+00 -0.0162 7 H4SiO4 0.32105E-05 -5.4934 0.32105E-05 -5.4934 0.10000E+01 0.0000 8 Ca++ 0.16621E-04 -4.7793 0.15105E-04 -4.8209 0.90876E+00 -0.0416 9 Mg++ 0.18228E-04 -4.7393 0.16564E-04 -4.7808 0.90871E+00 -0.0416 10 Fe++ 0.11294E-08 -8.9472 0.10263E-08 -8.9887 0.90872E+00 -0.0416 11 Na+ 0.16014E-03 -3.7955 0.15426E-03 -3.8117 0.96333E+00 -0.0162 12 HSiO3- 0.13364E-05 -5.8741 0.12874E-05 -5.8903 0.96333E+00 -0.0162 13 Ca(HSiO3)+ 0.20611E-09 -9.6859 0.19856E-09 -9.7021 0.96335E+00 -0.0162 14 Mg(HSiO3)+ 0.40193E-09 -9.3959 0.38720E-09 -9.4121 0.96335E+00 -0.0162 15 NaHSiO3,aq 0.13422E-07 -7.8722 0.13422E-07 -7.8722 0.10000E+01 0.0000 16 CH4,aq 0.77989E-13 -13.1080 0.77985E-13 -13.1080 0.99994E+00 0.0000 21 CO,aq 0.18531E-19 -19.7321 0.18531E-19 -19.7321 0.10000E+01 0.0000 22 CO2,aq 0.86593E-08 -8.0625 0.86587E-08 -8.0625 0.99994E+00 0.0000 23 CO3-2 0.15904E-05 -5.7985 0.14454E-05 -5.8400 0.90883E+00 -0.0415 24 CaCO3,aq 0.46231E-07 -7.3351 0.46231E-07 -7.3351 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19132E-08 -8.7182 0.18431E-08 -8.7345 0.96335E+00 -0.0162 26 CaCl+ 0.10611E-08 -8.9742 0.10222E-08 -8.9904 0.96335E+00 -0.0162 27 CaCl2,aq 0.60260E-13 -13.2200 0.60260E-13 -13.2200 0.10000E+01 0.0000 28 CaOH+ 0.63802E-08 -8.1952 0.61464E-08 -8.2114 0.96335E+00 -0.0162 29 CaSO4,aq 0.41097E-07 -7.3862 0.41097E-07 -7.3862 0.10000E+01 0.0000 30 HCl,aq 0.93859E-14 -14.0275 0.93859E-14 -14.0275 0.10000E+01 0.0000 35 FeCl+ 0.97708E-13 -13.0101 0.94127E-13 -13.0263 0.96335E+00 -0.0162 38 FeO,aq 0.31262E-10 -10.5050 0.31262E-10 -10.5050 0.10000E+01 0.0000 39 FeOH+ 0.14399E-08 -8.8417 0.13871E-08 -8.8579 0.96335E+00 -0.0162 40 HFeO2- 0.14323E-09 -9.8440 0.13798E-09 -9.8602 0.96333E+00 -0.0162 41 FeO+ 0.13417E-14 -14.8723 0.12926E-14 -14.8885 0.96335E+00 -0.0162 43 FeO2- 0.10979E-11 -11.9594 0.10576E-11 -11.9757 0.96333E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18549E-09 -9.7317 0.18548E-09 -9.7317 0.99994E+00 0.0000 46 MgCO3,aq 0.22738E-07 -7.6432 0.22738E-07 -7.6432 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20456E-08 -8.6892 0.19706E-08 -8.7054 0.96335E+00 -0.0162 48 MgCl+ 0.16712E-08 -8.7770 0.16100E-08 -8.7932 0.96335E+00 -0.0162 49 MgOH+ 0.99057E-07 -7.0041 0.95427E-07 -7.0203 0.96335E+00 -0.0162 50 NaCl,aq 0.34174E-08 -8.4663 0.34174E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.26873E-08 -8.5707 0.26873E-08 -8.5707 0.10000E+01 0.0000 53 OH- 0.29406E-04 -4.5316 0.28327E-04 -4.5478 0.96332E+00 -0.0162 56 H2S,aq 0.40677E-09 -9.3907 0.40674E-09 -9.3907 0.99994E+00 0.0000 57 S2-2 0.11687E-16 -16.9323 0.10622E-16 -16.9738 0.90883E+00 -0.0415 63 SO3-2 0.13199E-14 -14.8795 0.11998E-14 -14.9209 0.90903E+00 -0.0414 64 HSO3- 0.71086E-17 -17.1482 0.68480E-17 -17.1644 0.96333E+00 -0.0162 65 HSO4- 0.74700E-12 -12.1267 0.71964E-12 -12.1429 0.96336E+00 -0.0162 67 S2O3-2 0.58331E-16 -16.2341 0.53013E-16 -16.2756 0.90883E+00 -0.0415 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3736537E-09 -.3251600E-04 -.3277380E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000 3 Cl- 0.1379891E-03 0.1379953E-03 0.4892290E+01 5.5673 4 SO4-- 0.2325941E-04 0.2330046E-04 0.2238254E+01 14.2125 5 HCO3- 0.1139817E-04 0.1307019E-04 0.7974975E+00 4.4843 6 HS- 0.1212169E-06 0.1216698E-06 0.4023819E-02 2.5110 7 H4SiO4 0.3210491E-05 0.4560880E-05 0.4383658E+00 -5.4934 8 Ca++ 0.1662121E-04 0.1671810E-04 0.6700202E+00 14.0665 9 Mg++ 0.1822789E-04 0.1835381E-04 0.4462127E+00 14.1065 10 Fe++ 0.1129397E-08 0.2746500E-08 0.1533820E-03 9.8987 11 Na+ 0.1601352E-03 0.1601547E-03 0.3681884E+01 5.6320 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5143509E-03 -.3251552E-04 -.4818353E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550746E+02 0.9223240E-04 0.0000000E+00 3 Cl- 0.1379932E-03 0.1379932E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2594507E-04 0.2330012E-04 0.2644947E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2769630E-06 0.1216681E-06 -.3986310E-06 0.0000000E+00 7 H4SiO4 0.1534454E-03 0.4560813E-05 0.1488846E-03 0.0000000E+00 8 Ca++ 0.1671785E-04 0.1671785E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2390625E-03 0.1835354E-04 0.2207090E-03 0.0000000E+00 10 Fe++ 0.2265709E-04 0.2746459E-08 0.2265434E-04 0.0000000E+00 11 Na+ 0.1601524E-03 0.1601524E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4743E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0210000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8726E-06 -6.059 0.3244E-03 -3.489 1.451 0.1045E-03 hematite 0.9457E-05 -5.024 0.1510E-02 -2.821 6.755 0.2862E-03 lizardite 0.7357E-04 -4.133 0.2039E-01 -1.691 91.19 0.7832E-02 pyrite 0.1123E-05 -5.950 0.1348E-03 -3.870 0.6028 0.2689E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1172E-01 0.1172E-01 1.0000 -1.931 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9883E+00 0.9883E+00 1.0000 -0.005 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.022356 g Volume = 0.008250 cm3 Porosity: 99.1819% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0210000 g log = -1.6778 Original solution: 999.9992902 g Original solution / Rock added: 47619.01 (Water/Rock Ratio), log = 4.6778 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9918E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8211E-05 1.0005 0.2570E-06 0.2568E-06 CH4,gas 0.2085E-08 1.0008 0.6526E-10 0.6521E-10 H2,gas 0.7634E-05 1.0000 0.2388E-06 0.2388E-06 H2S,gas 0.1078E-06 0.9998 0.3373E-08 0.3373E-08 S2,gas 0.2484E-27 1.0000 0.7768E-29 0.7768E-29 CO,gas 0.6100E-15 1.0000 0.1908E-16 0.1908E-16 SO3,gas 0.1165E-45 1.0000 0.3645E-47 0.3645E-47 O2,gas 0.8162E-02 1.0000 0.2553E-03 0.2553E-03 SO2,gas 0.3881E-23 1.0000 0.1214E-24 0.1214E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.40 -7.59 -2.530 0.10355E+05 -6.590 3 CH4,gas 3.97 -7.22 -11.19 -2.796 0.15260E+05 -10.185 4 H2,gas 9.42 1.80 -7.62 -4.355 0.10399E+05 -6.622 5 H2S,gas -6.90 -16.38 -9.47 -4.736 0.12923E+05 -8.472 6 S2,gas -6.24 -36.35 -30.11 -4.632 0.41078E+05 -29.110 7 CO,gas 5.11 -12.61 -17.72 -5.452 0.24174E+05 -16.719 8 SO3,gas 24.88 -23.56 -48.44 -12.110 0.66084E+05 -47.438 9 O2,gas 66.26 -3.59 -69.85 -46.567 0.95297E+05 -68.851 10 SO2,gas 4.15 -21.77 -25.92 -6.911 0.35356E+05 -24.916 11 HCl,gas 7.30 -13.32 -20.62 -10.311 0.28135E+05 -20.623 19 ankerite -0.28 -4.84 -4.56 -0.761 0.62254E+04 22 aragonite 2.03 -0.34 -2.37 -0.788 0.32269E+04 23 brucite 16.44 14.11 -2.33 -0.466 0.31796E+04 24 calcite 1.87 -0.34 -2.21 -0.735 0.30096E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13086E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14737E+04 29 coesite -3.00 -5.49 -2.49 -0.831 0.33993E+04 31 cristobalite -3.11 -5.49 -2.38 -0.794 0.32505E+04 35 diopside 21.68 17.19 -4.49 -0.449 0.61307E+04 37 dolomite,ordered 3.05 -0.63 -3.68 -0.613 0.50209E+04 55 magnesite 2.40 -0.30 -2.70 -0.899 0.36795E+04 56 magnetite 28.64 27.90 -0.74 -0.060 0.10104E+04 59 magnesioferrite 36.36 32.11 -4.25 -0.347 0.58047E+04 70 pyrrhotite -3.74 -6.48 -2.73 -0.911 0.37299E+04 71 pyrrhotiteFe0.875 -6.07 -7.94 -1.87 -0.689 0.25540E+04 72 quartz -3.75 -5.49 -1.74 -0.582 0.23801E+04 77 siderite -1.76 -4.50 -2.75 -0.916 0.37475E+04 81 talc 23.39 20.35 -3.05 -0.179 0.41589E+04 85 tridymite -3.25 -5.49 -2.24 -0.746 0.30541E+04 88 troilite-low -4.00 -6.48 -2.47 -0.824 0.33739E+04 92 wollastonite 13.43 8.57 -4.86 -0.972 0.66283E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.49 -1.98 -0.660 0.26994E+04 100 gypsum -4.58 -9.50 -4.91 -1.229 0.67049E+04 105 dolomite,disordered 4.07 -0.63 -4.70 -0.783 0.64122E+04 106 ferrous-oxide 13.53 9.90 -3.64 -0.909 0.49601E+04 110 silica-amorphous -2.46 -5.49 -3.03 -1.011 0.41359E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0210000 g New total amount of reactant added: 0.0220000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2998E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0220000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2724866E-03 Osmotic coef. = 0.9913 True ionic strength = .2900109E-03 Chg. balance for total moles = 0.2998E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.36647E-09 -9.4360 0.35308E-09 -9.4521 0.96346E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13293E-03 -3.8764 0.96332E+00 -0.0162 4 SO4-- 0.23137E-04 -4.6357 0.21027E-04 -4.6772 0.90882E+00 -0.0415 5 HCO3- 0.11370E-04 -4.9443 0.10953E-04 -4.9605 0.96334E+00 -0.0162 6 HS- 0.12396E-06 -6.9067 0.11942E-06 -6.9229 0.96332E+00 -0.0162 7 H4SiO4 0.30197E-05 -5.5200 0.30197E-05 -5.5200 0.10000E+01 0.0000 8 Ca++ 0.16727E-04 -4.7766 0.15200E-04 -4.8182 0.90872E+00 -0.0416 9 Mg++ 0.18272E-04 -4.7382 0.16603E-04 -4.7798 0.90866E+00 -0.0416 10 Fe++ 0.10928E-08 -8.9615 0.99302E-09 -9.0030 0.90868E+00 -0.0416 11 Na+ 0.16014E-03 -3.7955 0.15426E-03 -3.8117 0.96332E+00 -0.0162 12 HSiO3- 0.12816E-05 -5.8922 0.12346E-05 -5.9085 0.96332E+00 -0.0162 13 Ca(HSiO3)+ 0.19892E-09 -9.7013 0.19162E-09 -9.7175 0.96334E+00 -0.0162 14 Mg(HSiO3)+ 0.38639E-09 -9.4130 0.37222E-09 -9.4292 0.96334E+00 -0.0162 15 NaHSiO3,aq 0.12872E-07 -7.8903 0.12872E-07 -7.8903 0.10000E+01 0.0000 16 CH4,aq 0.79980E-13 -13.0970 0.79975E-13 -13.0970 0.99994E+00 0.0000 21 CO,aq 0.18344E-19 -19.7365 0.18344E-19 -19.7365 0.10000E+01 0.0000 22 CO2,aq 0.84713E-08 -8.0721 0.84707E-08 -8.0721 0.99994E+00 0.0000 23 CO3-2 0.16176E-05 -5.7911 0.14701E-05 -5.8327 0.90879E+00 -0.0415 24 CaCO3,aq 0.47316E-07 -7.3250 0.47316E-07 -7.3250 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19205E-08 -8.7166 0.18501E-08 -8.7328 0.96334E+00 -0.0162 26 CaCl+ 0.10678E-08 -8.9715 0.10287E-08 -8.9877 0.96334E+00 -0.0162 27 CaCl2,aq 0.60639E-13 -13.2172 0.60639E-13 -13.2172 0.10000E+01 0.0000 28 CaOH+ 0.65466E-08 -8.1840 0.63066E-08 -8.2002 0.96334E+00 -0.0162 29 CaSO4,aq 0.41136E-07 -7.3858 0.41136E-07 -7.3858 0.10000E+01 0.0000 30 HCl,aq 0.92052E-14 -14.0360 0.92052E-14 -14.0360 0.10000E+01 0.0000 35 FeCl+ 0.94540E-13 -13.0244 0.91074E-13 -13.0406 0.96334E+00 -0.0162 38 FeO,aq 0.31447E-10 -10.5024 0.31447E-10 -10.5024 0.10000E+01 0.0000 39 FeOH+ 0.14205E-08 -8.8475 0.13685E-08 -8.8638 0.96334E+00 -0.0162 40 HFeO2- 0.14691E-09 -9.8329 0.14152E-09 -9.8492 0.96332E+00 -0.0162 41 FeO+ 0.13159E-14 -14.8808 0.12677E-14 -14.8970 0.96334E+00 -0.0162 43 FeO2- 0.11194E-11 -11.9510 0.10784E-11 -11.9672 0.96332E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18769E-09 -9.7265 0.18768E-09 -9.7266 0.99994E+00 0.0000 46 MgCO3,aq 0.23181E-07 -7.6349 0.23181E-07 -7.6349 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20453E-08 -8.6892 0.19703E-08 -8.7055 0.96334E+00 -0.0162 48 MgCl+ 0.16752E-08 -8.7759 0.16138E-08 -8.7922 0.96334E+00 -0.0162 49 MgOH+ 0.10124E-06 -6.9946 0.97531E-07 -7.0109 0.96334E+00 -0.0162 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.27401E-08 -8.5622 0.27401E-08 -8.5622 0.10000E+01 0.0000 53 OH- 0.29983E-04 -4.5231 0.28883E-04 -4.5394 0.96331E+00 -0.0162 56 H2S,aq 0.40797E-09 -9.3894 0.40794E-09 -9.3894 0.99994E+00 0.0000 57 S2-2 0.12080E-16 -16.9179 0.10978E-16 -16.9595 0.90879E+00 -0.0415 63 SO3-2 0.13285E-14 -14.8766 0.12076E-14 -14.9181 0.90898E+00 -0.0414 64 HSO3- 0.70170E-17 -17.1539 0.67596E-17 -17.1701 0.96332E+00 -0.0162 65 HSO4- 0.72873E-12 -12.1374 0.70202E-12 -12.1536 0.96335E+00 -0.0162 67 S2O3-2 0.58194E-16 -16.2351 0.52886E-16 -16.2767 0.90879E+00 -0.0415 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3664669E-09 -.3306942E-04 -.3333161E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000 3 Cl- 0.1379900E-03 0.1379962E-03 0.4892323E+01 5.5758 4 SO4-- 0.2313654E-04 0.2317763E-04 0.2226454E+01 14.2270 5 HCO3- 0.1136962E-04 0.1307019E-04 0.7974976E+00 4.4917 6 HS- 0.1239619E-06 0.1244165E-06 0.4114657E-02 2.5292 7 H4SiO4 0.3019733E-05 0.4314827E-05 0.4147166E+00 -5.5200 8 Ca++ 0.1672691E-04 0.1682509E-04 0.6743083E+00 14.0861 9 Mg++ 0.1827209E-04 0.1840062E-04 0.4473508E+00 14.1245 10 Fe++ 0.1092818E-08 0.2694454E-08 0.1504755E-03 9.9012 11 Na+ 0.1601396E-03 0.1601586E-03 0.3681973E+01 5.6404 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5394647E-03 -.3306892E-04 -.5063958E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550745E+02 0.9696761E-04 0.0000000E+00 3 Cl- 0.1379941E-03 0.1379941E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2596605E-04 0.2317728E-04 0.2788766E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2901517E-06 0.1244147E-06 -.4145664E-06 0.0000000E+00 7 H4SiO4 0.1607523E-03 0.4314762E-05 0.1564376E-03 0.0000000E+00 8 Ca++ 0.1682484E-04 0.1682484E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2504464E-03 0.1840035E-04 0.2320461E-03 0.0000000E+00 10 Fe++ 0.2373600E-04 0.2694414E-08 0.2373330E-04 0.0000000E+00 11 Na+ 0.1601563E-03 0.1601563E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0220000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8701E-06 -6.060 0.3234E-03 -3.490 1.377 0.1042E-03 hematite 0.9968E-05 -5.001 0.1592E-02 -2.798 6.776 0.3017E-03 lizardite 0.7735E-04 -4.112 0.2143E-01 -1.669 91.24 0.8234E-02 pyrite 0.1187E-05 -5.926 0.1424E-03 -3.846 0.6063 0.2842E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1112E-01 0.1112E-01 1.0000 -1.954 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9889E+00 0.9889E+00 1.0000 -0.005 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.023492 g Volume = 0.008669 cm3 Porosity: 99.1407% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0220000 g log = -1.6576 Original solution: 999.9992902 g Original solution / Rock added: 45454.51 (Water/Rock Ratio), log = 4.6576 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9920E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8035E-05 1.0005 0.2514E-06 0.2513E-06 CH4,gas 0.2138E-08 1.0008 0.6692E-10 0.6687E-10 H2,gas 0.7726E-05 1.0000 0.2416E-06 0.2416E-06 H2S,gas 0.1082E-06 0.9998 0.3383E-08 0.3383E-08 S2,gas 0.2441E-27 1.0000 0.7632E-29 0.7632E-29 CO,gas 0.6039E-15 1.0000 0.1889E-16 0.1889E-16 SO3,gas 0.1115E-45 1.0000 0.3488E-47 0.3488E-47 O2,gas 0.7973E-02 1.0000 0.2493E-03 0.2493E-03 SO2,gas 0.3758E-23 1.0000 0.1175E-24 0.1175E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.41 -7.60 -2.533 0.10368E+05 -6.600 3 CH4,gas 3.97 -7.21 -11.17 -2.794 0.15245E+05 -10.174 4 H2,gas 9.42 1.80 -7.62 -4.352 0.10392E+05 -6.617 5 H2S,gas -6.90 -16.38 -9.47 -4.735 0.12921E+05 -8.471 6 S2,gas -6.24 -36.35 -30.12 -4.633 0.41089E+05 -29.117 7 CO,gas 5.11 -12.61 -17.72 -5.453 0.24180E+05 -16.724 8 SO3,gas 24.88 -23.58 -48.46 -12.114 0.66110E+05 -47.457 9 O2,gas 66.26 -3.60 -69.86 -46.574 0.95311E+05 -68.861 10 SO2,gas 4.15 -21.78 -25.93 -6.915 0.35376E+05 -24.930 11 HCl,gas 7.30 -13.33 -20.63 -10.316 0.28147E+05 -20.631 19 ankerite -0.28 -4.84 -4.56 -0.760 0.62212E+04 22 aragonite 2.03 -0.33 -2.36 -0.785 0.32132E+04 23 brucite 16.44 14.12 -2.31 -0.463 0.31552E+04 24 calcite 1.87 -0.33 -2.20 -0.732 0.29959E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13079E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14723E+04 29 coesite -3.00 -5.52 -2.52 -0.839 0.34356E+04 31 cristobalite -3.11 -5.52 -2.41 -0.803 0.32868E+04 35 diopside 21.68 17.17 -4.51 -0.451 0.61521E+04 37 dolomite,ordered 3.05 -0.61 -3.66 -0.610 0.49958E+04 55 magnesite 2.40 -0.29 -2.69 -0.896 0.36681E+04 56 magnetite 28.64 27.90 -0.74 -0.060 0.10069E+04 59 magnesioferrite 36.36 32.13 -4.24 -0.346 0.57803E+04 70 pyrrhotite -3.74 -6.47 -2.73 -0.910 0.37247E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.87 -0.687 0.25501E+04 72 quartz -3.75 -5.52 -1.77 -0.590 0.24164E+04 77 siderite -1.76 -4.51 -2.75 -0.918 0.37571E+04 81 talc 23.39 20.29 -3.10 -0.182 0.42308E+04 85 tridymite -3.25 -5.52 -2.27 -0.755 0.30903E+04 88 troilite-low -4.00 -6.47 -2.47 -0.823 0.33686E+04 92 wollastonite 13.43 8.57 -4.87 -0.973 0.66378E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.52 -2.01 -0.668 0.27357E+04 100 gypsum -4.58 -9.50 -4.91 -1.229 0.67043E+04 105 dolomite,disordered 4.07 -0.61 -4.68 -0.780 0.63870E+04 106 ferrous-oxide 13.53 9.90 -3.63 -0.908 0.49566E+04 110 silica-amorphous -2.46 -5.52 -3.06 -1.019 0.41722E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0220000 g New total amount of reactant added: 0.0230000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0230000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2725642E-03 Osmotic coef. = 0.9913 True ionic strength = .2903918E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.35938E-09 -9.4444 0.34625E-09 -9.4606 0.96345E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13293E-03 -3.8764 0.96331E+00 -0.0162 4 SO4-- 0.23013E-04 -4.6380 0.20913E-04 -4.6796 0.90877E+00 -0.0415 5 HCO3- 0.11340E-04 -4.9454 0.10925E-04 -4.9616 0.96332E+00 -0.0162 6 HS- 0.12678E-06 -6.8969 0.12213E-06 -6.9132 0.96331E+00 -0.0162 7 H4SiO4 0.28379E-05 -5.5470 0.28379E-05 -5.5470 0.10000E+01 0.0000 8 Ca++ 0.16833E-04 -4.7738 0.15295E-04 -4.8154 0.90867E+00 -0.0416 9 Mg++ 0.18323E-04 -4.7370 0.16649E-04 -4.7786 0.90862E+00 -0.0416 10 Fe++ 0.10573E-08 -8.9758 0.96066E-09 -9.0174 0.90863E+00 -0.0416 11 Na+ 0.16014E-03 -3.7955 0.15427E-03 -3.8117 0.96330E+00 -0.0162 12 HSiO3- 0.12282E-05 -5.9107 0.11832E-05 -5.9270 0.96331E+00 -0.0162 13 Ca(HSiO3)+ 0.19182E-09 -9.7171 0.18479E-09 -9.7333 0.96333E+00 -0.0162 14 Mg(HSiO3)+ 0.37130E-09 -9.4303 0.35768E-09 -9.4465 0.96333E+00 -0.0162 15 NaHSiO3,aq 0.12336E-07 -7.9088 0.12336E-07 -7.9088 0.10000E+01 0.0000 16 CH4,aq 0.82032E-13 -13.0860 0.82027E-13 -13.0860 0.99994E+00 0.0000 21 CO,aq 0.18157E-19 -19.7410 0.18157E-19 -19.7410 0.10000E+01 0.0000 22 CO2,aq 0.82861E-08 -8.0817 0.82855E-08 -8.0817 0.99994E+00 0.0000 23 CO3-2 0.16454E-05 -5.7837 0.14952E-05 -5.8253 0.90874E+00 -0.0416 24 CaCO3,aq 0.48426E-07 -7.3149 0.48426E-07 -7.3149 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19276E-08 -8.7150 0.18569E-08 -8.7312 0.96333E+00 -0.0162 26 CaCl+ 0.10745E-08 -8.9688 0.10351E-08 -8.9850 0.96333E+00 -0.0162 27 CaCl2,aq 0.61019E-13 -13.2145 0.61019E-13 -13.2145 0.10000E+01 0.0000 28 CaOH+ 0.67176E-08 -8.1728 0.64712E-08 -8.1890 0.96333E+00 -0.0162 29 CaSO4,aq 0.41170E-07 -7.3854 0.41170E-07 -7.3854 0.10000E+01 0.0000 30 HCl,aq 0.90271E-14 -14.0445 0.90271E-14 -14.0445 0.10000E+01 0.0000 35 FeCl+ 0.91460E-13 -13.0388 0.88106E-13 -13.0550 0.96333E+00 -0.0162 38 FeO,aq 0.31634E-10 -10.4998 0.31634E-10 -10.4998 0.10000E+01 0.0000 39 FeOH+ 0.14014E-08 -8.8534 0.13500E-08 -8.8697 0.96333E+00 -0.0162 40 HFeO2- 0.15070E-09 -9.8219 0.14517E-09 -9.8381 0.96331E+00 -0.0162 41 FeO+ 0.12905E-14 -14.8892 0.12432E-14 -14.9055 0.96333E+00 -0.0162 43 FeO2- 0.11415E-11 -11.9425 0.10996E-11 -11.9588 0.96331E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18993E-09 -9.7214 0.18992E-09 -9.7214 0.99994E+00 0.0000 46 MgCO3,aq 0.23642E-07 -7.6263 0.23642E-07 -7.6263 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20457E-08 -8.6892 0.19706E-08 -8.7054 0.96333E+00 -0.0162 48 MgCl+ 0.16798E-08 -8.7747 0.16182E-08 -8.7910 0.96333E+00 -0.0162 49 MgOH+ 0.10352E-06 -6.9850 0.99727E-07 -7.0012 0.96333E+00 -0.0162 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.27941E-08 -8.5538 0.27941E-08 -8.5538 0.10000E+01 0.0000 53 OH- 0.30575E-04 -4.5146 0.29452E-04 -4.5309 0.96330E+00 -0.0162 56 H2S,aq 0.40918E-09 -9.3881 0.40916E-09 -9.3881 0.99994E+00 0.0000 57 S2-2 0.12487E-16 -16.9035 0.11348E-16 -16.9451 0.90874E+00 -0.0416 63 SO3-2 0.13372E-14 -14.8738 0.12154E-14 -14.9153 0.90894E+00 -0.0415 64 HSO3- 0.69258E-17 -17.1595 0.66717E-17 -17.1758 0.96331E+00 -0.0162 65 HSO4- 0.71078E-12 -12.1483 0.68473E-12 -12.1645 0.96334E+00 -0.0162 67 S2O3-2 0.58054E-16 -16.2362 0.52756E-16 -16.2777 0.90874E+00 -0.0416 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3593849E-09 -.3363903E-04 -.3390574E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000 3 Cl- 0.1379909E-03 0.1379971E-03 0.4892356E+01 5.5842 4 SO4-- 0.2301256E-04 0.2305369E-04 0.2214549E+01 14.2416 5 HCO3- 0.1134049E-04 0.1307020E-04 0.7974977E+00 4.4990 6 HS- 0.1267832E-06 0.1272396E-06 0.4208019E-02 2.5474 7 H4SiO4 0.2837876E-05 0.4078993E-05 0.3920496E+00 -5.5470 8 Ca++ 0.1683258E-04 0.1693208E-04 0.6785964E+00 14.1058 9 Mg++ 0.1832321E-04 0.1845448E-04 0.4486601E+00 14.1426 10 Fe++ 0.1057266E-08 0.2643732E-08 0.1476428E-03 9.9038 11 Na+ 0.1601440E-03 0.1601625E-03 0.3682063E+01 5.6489 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5645786E-03 -.3363852E-04 -.5309400E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550745E+02 0.1017050E-03 0.0000000E+00 3 Cl- 0.1379950E-03 0.1379950E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2598703E-04 0.2305334E-04 0.2933686E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3033404E-06 0.1272377E-06 -.4305781E-06 0.0000000E+00 7 H4SiO4 0.1680593E-03 0.4078932E-05 0.1639803E-03 0.0000000E+00 8 Ca++ 0.1693183E-04 0.1693183E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2618304E-03 0.1845420E-04 0.2433762E-03 0.0000000E+00 10 Fe++ 0.2481491E-04 0.2643693E-08 0.2481226E-04 0.0000000E+00 11 Na+ 0.1601601E-03 0.1601601E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0230000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8648E-06 -6.063 0.3215E-03 -3.493 1.305 0.1036E-03 hematite 0.1048E-04 -4.980 0.1674E-02 -2.776 6.798 0.3173E-03 lizardite 0.8113E-04 -4.091 0.2248E-01 -1.648 91.29 0.8636E-02 pyrite 0.1252E-05 -5.903 0.1502E-03 -3.823 0.6098 0.2996E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.1055E-01 0.1055E-01 1.0000 -1.977 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9895E+00 0.9895E+00 1.0000 -0.005 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.024626 g Volume = 0.009087 cm3 Porosity: 99.0996% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0230000 g log = -1.6383 Original solution: 999.9992902 g Original solution / Rock added: 43478.23 (Water/Rock Ratio), log = 4.6383 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9922E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7860E-05 1.0005 0.2459E-06 0.2458E-06 CH4,gas 0.2194E-08 1.0008 0.6864E-10 0.6859E-10 H2,gas 0.7820E-05 1.0000 0.2445E-06 0.2445E-06 H2S,gas 0.1085E-06 0.9998 0.3393E-08 0.3393E-08 S2,gas 0.2398E-27 1.0000 0.7498E-29 0.7498E-29 CO,gas 0.5979E-15 1.0000 0.1869E-16 0.1869E-16 SO3,gas 0.1067E-45 1.0000 0.3336E-47 0.3336E-47 O2,gas 0.7788E-02 1.0000 0.2435E-03 0.2435E-03 SO2,gas 0.3638E-23 1.0000 0.1138E-24 0.1138E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.42 -7.61 -2.536 0.10381E+05 -6.609 3 CH4,gas 3.97 -7.20 -11.16 -2.791 0.15230E+05 -10.163 4 H2,gas 9.42 1.81 -7.61 -4.350 0.10385E+05 -6.612 5 H2S,gas -6.90 -16.37 -9.47 -4.735 0.12919E+05 -8.469 6 S2,gas -6.24 -36.36 -30.13 -4.635 0.41099E+05 -29.125 7 CO,gas 5.11 -12.62 -17.73 -5.455 0.24186E+05 -16.728 8 SO3,gas 24.88 -23.60 -48.48 -12.119 0.66136E+05 -47.477 9 O2,gas 66.26 -3.61 -69.87 -46.581 0.95325E+05 -68.871 10 SO2,gas 4.15 -21.79 -25.94 -6.918 0.35395E+05 -24.944 11 HCl,gas 7.30 -13.34 -20.64 -10.320 0.28158E+05 -20.640 19 ankerite -0.28 -4.83 -4.56 -0.760 0.62170E+04 22 aragonite 2.03 -0.32 -2.35 -0.782 0.31994E+04 23 brucite 16.44 14.14 -2.29 -0.459 0.31304E+04 24 calcite 1.87 -0.32 -2.19 -0.729 0.29821E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13072E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14709E+04 29 coesite -3.00 -5.55 -2.55 -0.848 0.34724E+04 31 cristobalite -3.11 -5.55 -2.44 -0.812 0.33236E+04 35 diopside 21.68 17.15 -4.53 -0.453 0.61741E+04 37 dolomite,ordered 3.05 -0.60 -3.64 -0.607 0.49703E+04 55 magnesite 2.40 -0.28 -2.68 -0.893 0.36564E+04 56 magnetite 28.64 27.90 -0.74 -0.060 0.10034E+04 59 magnesioferrite 36.36 32.14 -4.22 -0.344 0.57555E+04 70 pyrrhotite -3.74 -6.47 -2.73 -0.909 0.37194E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.87 -0.686 0.25462E+04 72 quartz -3.75 -5.55 -1.80 -0.599 0.24532E+04 77 siderite -1.76 -4.52 -2.76 -0.920 0.37666E+04 81 talc 23.39 20.24 -3.15 -0.186 0.43037E+04 85 tridymite -3.25 -5.55 -2.29 -0.764 0.31271E+04 88 troilite-low -4.00 -6.47 -2.47 -0.822 0.33633E+04 92 wollastonite 13.43 8.56 -4.87 -0.975 0.66478E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.55 -2.03 -0.677 0.27725E+04 100 gypsum -4.58 -9.50 -4.91 -1.228 0.67039E+04 105 dolomite,disordered 4.07 -0.60 -4.66 -0.777 0.63616E+04 106 ferrous-oxide 13.53 9.90 -3.63 -0.908 0.49531E+04 110 silica-amorphous -2.46 -5.55 -3.09 -1.028 0.42090E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0230000 g New total amount of reactant added: 0.0240000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0240000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2726544E-03 Osmotic coef. = 0.9913 True ionic strength = .2907937E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.35241E-09 -9.4530 0.33952E-09 -9.4691 0.96344E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13293E-03 -3.8764 0.96330E+00 -0.0162 4 SO4-- 0.22888E-04 -4.6404 0.20798E-04 -4.6820 0.90872E+00 -0.0416 5 HCO3- 0.11311E-04 -4.9465 0.10896E-04 -4.9627 0.96331E+00 -0.0162 6 HS- 0.12968E-06 -6.8871 0.12492E-06 -6.9034 0.96330E+00 -0.0162 7 H4SiO4 0.26646E-05 -5.5744 0.26646E-05 -5.5744 0.10000E+01 0.0000 8 Ca++ 0.16938E-04 -4.7711 0.15390E-04 -4.8127 0.90862E+00 -0.0416 9 Mg++ 0.18382E-04 -4.7356 0.16701E-04 -4.7773 0.90857E+00 -0.0416 10 Fe++ 0.10227E-08 -8.9902 0.92923E-09 -9.0319 0.90858E+00 -0.0416 11 Na+ 0.16015E-03 -3.7955 0.15427E-03 -3.8117 0.96329E+00 -0.0162 12 HSiO3- 0.11761E-05 -5.9296 0.11329E-05 -5.9458 0.96330E+00 -0.0162 13 Ca(HSiO3)+ 0.18483E-09 -9.7332 0.17805E-09 -9.7495 0.96331E+00 -0.0162 14 Mg(HSiO3)+ 0.35666E-09 -9.4477 0.34357E-09 -9.4640 0.96331E+00 -0.0162 15 NaHSiO3,aq 0.11813E-07 -7.9277 0.11813E-07 -7.9277 0.10000E+01 0.0000 16 CH4,aq 0.84148E-13 -13.0750 0.84143E-13 -13.0750 0.99994E+00 0.0000 21 CO,aq 0.17970E-19 -19.7454 0.17970E-19 -19.7454 0.10000E+01 0.0000 22 CO2,aq 0.81037E-08 -8.0913 0.81032E-08 -8.0913 0.99994E+00 0.0000 23 CO3-2 0.16736E-05 -5.7763 0.15208E-05 -5.8179 0.90870E+00 -0.0416 24 CaCO3,aq 0.49562E-07 -7.3048 0.49562E-07 -7.3048 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19345E-08 -8.7134 0.18635E-08 -8.7297 0.96331E+00 -0.0162 26 CaCl+ 0.10812E-08 -8.9661 0.10416E-08 -8.9823 0.96331E+00 -0.0162 27 CaCl2,aq 0.61398E-13 -13.2118 0.61398E-13 -13.2118 0.10000E+01 0.0000 28 CaOH+ 0.68934E-08 -8.1616 0.66405E-08 -8.1778 0.96331E+00 -0.0162 29 CaSO4,aq 0.41199E-07 -7.3851 0.41199E-07 -7.3851 0.10000E+01 0.0000 30 HCl,aq 0.88517E-14 -14.0530 0.88517E-14 -14.0530 0.10000E+01 0.0000 35 FeCl+ 0.88468E-13 -13.0532 0.85222E-13 -13.0694 0.96331E+00 -0.0162 38 FeO,aq 0.31824E-10 -10.4973 0.31824E-10 -10.4973 0.10000E+01 0.0000 39 FeOH+ 0.13824E-08 -8.8594 0.13317E-08 -8.8756 0.96331E+00 -0.0162 40 HFeO2- 0.15461E-09 -9.8108 0.14893E-09 -9.8270 0.96330E+00 -0.0162 41 FeO+ 0.12654E-14 -14.8978 0.12190E-14 -14.9140 0.96331E+00 -0.0162 43 FeO2- 0.11641E-11 -11.9340 0.11214E-11 -11.9502 0.96330E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19221E-09 -9.7162 0.19220E-09 -9.7162 0.99994E+00 0.0000 46 MgCO3,aq 0.24123E-07 -7.6176 0.24123E-07 -7.6176 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20467E-08 -8.6890 0.19716E-08 -8.7052 0.96331E+00 -0.0162 48 MgCl+ 0.16851E-08 -8.7734 0.16233E-08 -8.7896 0.96331E+00 -0.0162 49 MgOH+ 0.10591E-06 -6.9751 0.10202E-06 -6.9913 0.96331E+00 -0.0162 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.28495E-08 -8.5452 0.28495E-08 -8.5452 0.10000E+01 0.0000 53 OH- 0.31181E-04 -4.5061 0.30036E-04 -4.5224 0.96329E+00 -0.0162 56 H2S,aq 0.41040E-09 -9.3868 0.41038E-09 -9.3868 0.99994E+00 0.0000 57 S2-2 0.12910E-16 -16.8891 0.11731E-16 -16.9306 0.90870E+00 -0.0416 63 SO3-2 0.13459E-14 -14.8710 0.12232E-14 -14.9125 0.90889E+00 -0.0415 64 HSO3- 0.68352E-17 -17.1653 0.65843E-17 -17.1815 0.96330E+00 -0.0162 65 HSO4- 0.69316E-12 -12.1592 0.66774E-12 -12.1754 0.96333E+00 -0.0162 67 S2O3-2 0.57911E-16 -16.2372 0.52624E-16 -16.2788 0.90870E+00 -0.0416 Charge balance for all species = 0.2988E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3524075E-09 -.3422523E-04 -.3449658E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379919E-03 0.1379980E-03 0.4892389E+01 5.5927 4 SO4-- 0.2288759E-04 0.2292874E-04 0.2202546E+01 14.2563 5 HCO3- 0.1131078E-04 0.1307020E-04 0.7974978E+00 4.5064 6 HS- 0.1296829E-06 0.1301411E-06 0.4303979E-02 2.5658 7 H4SiO4 0.2664650E-05 0.3853114E-05 0.3703394E+00 -5.5744 8 Ca++ 0.1693822E-04 0.1703908E-04 0.6828844E+00 14.1255 9 Mg++ 0.1838153E-04 0.1851565E-04 0.4501473E+00 14.1610 10 Fe++ 0.1022721E-08 0.2594317E-08 0.1448832E-03 9.9064 11 Na+ 0.1601484E-03 0.1601664E-03 0.3682153E+01 5.6574 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5896924E-03 -.3422471E-04 -.5554677E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550744E+02 0.1064441E-03 0.0000000E+00 3 Cl- 0.1379959E-03 0.1379959E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2600801E-04 0.2292839E-04 0.3079616E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3165291E-06 0.1301392E-06 -.4466683E-06 0.0000000E+00 7 H4SiO4 0.1753662E-03 0.3853056E-05 0.1715131E-03 0.0000000E+00 8 Ca++ 0.1703882E-04 0.1703882E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2732143E-03 0.1851537E-04 0.2546989E-03 0.0000000E+00 10 Fe++ 0.2589381E-04 0.2594277E-08 0.2589122E-04 0.0000000E+00 11 Na+ 0.1601640E-03 0.1601640E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0240000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8569E-06 -6.067 0.3185E-03 -3.497 1.237 0.1027E-03 hematite 0.1100E-04 -4.959 0.1757E-02 -2.755 6.821 0.3330E-03 lizardite 0.8490E-04 -4.071 0.2353E-01 -1.628 91.33 0.9038E-02 pyrite 0.1316E-05 -5.881 0.1580E-03 -3.801 0.6132 0.3151E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.9992E-02 0.9992E-02 1.0000 -2.000 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9900E+00 0.9900E+00 1.0000 -0.004 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.025760 g Volume = 0.009505 cm3 Porosity: 99.0585% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0240000 g log = -1.6198 Original solution: 999.9992902 g Original solution / Rock added: 41666.64 (Water/Rock Ratio), log = 4.6198 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9924E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7689E-05 1.0005 0.2405E-06 0.2404E-06 CH4,gas 0.2251E-08 1.0008 0.7041E-10 0.7036E-10 H2,gas 0.7915E-05 1.0000 0.2474E-06 0.2474E-06 H2S,gas 0.1089E-06 0.9998 0.3403E-08 0.3404E-08 S2,gas 0.2356E-27 1.0000 0.7365E-29 0.7365E-29 CO,gas 0.5918E-15 1.0000 0.1850E-16 0.1850E-16 SO3,gas 0.1020E-45 1.0000 0.3190E-47 0.3190E-47 O2,gas 0.7605E-02 1.0000 0.2378E-03 0.2378E-03 SO2,gas 0.3522E-23 1.0000 0.1101E-24 0.1101E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.43 -7.62 -2.540 0.10394E+05 -6.619 3 CH4,gas 3.97 -7.18 -11.15 -2.788 0.15215E+05 -10.152 4 H2,gas 9.42 1.81 -7.61 -4.347 0.10377E+05 -6.607 5 H2S,gas -6.90 -16.37 -9.47 -4.734 0.12917E+05 -8.468 6 S2,gas -6.24 -36.37 -30.13 -4.636 0.41110E+05 -29.133 7 CO,gas 5.11 -12.62 -17.73 -5.456 0.24193E+05 -16.733 8 SO3,gas 24.88 -23.62 -48.50 -12.124 0.66163E+05 -47.496 9 O2,gas 66.26 -3.62 -69.88 -46.588 0.95339E+05 -68.882 10 SO2,gas 4.15 -21.81 -25.96 -6.922 0.35414E+05 -24.958 11 HCl,gas 7.30 -13.35 -20.65 -10.324 0.28170E+05 -20.648 19 ankerite -0.28 -4.83 -4.55 -0.759 0.62130E+04 22 aragonite 2.03 -0.31 -2.34 -0.778 0.31857E+04 23 brucite 16.44 14.16 -2.28 -0.455 0.31053E+04 24 calcite 1.87 -0.31 -2.18 -0.725 0.29684E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13066E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14695E+04 29 coesite -3.00 -5.57 -2.57 -0.858 0.35097E+04 31 cristobalite -3.11 -5.57 -2.46 -0.821 0.33609E+04 35 diopside 21.68 17.14 -4.54 -0.454 0.61967E+04 37 dolomite,ordered 3.05 -0.58 -3.62 -0.604 0.49447E+04 55 magnesite 2.40 -0.27 -2.67 -0.890 0.36445E+04 56 magnetite 28.64 27.91 -0.73 -0.060 0.99989E+03 59 magnesioferrite 36.36 32.16 -4.20 -0.343 0.57304E+04 70 pyrrhotite -3.74 -6.47 -2.72 -0.907 0.37141E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.86 -0.685 0.25422E+04 72 quartz -3.75 -5.57 -1.83 -0.609 0.24906E+04 77 siderite -1.76 -4.53 -2.77 -0.923 0.37763E+04 81 talc 23.39 20.19 -3.21 -0.189 0.43777E+04 85 tridymite -3.25 -5.57 -2.32 -0.773 0.31645E+04 88 troilite-low -4.00 -6.47 -2.46 -0.820 0.33580E+04 92 wollastonite 13.43 8.55 -4.88 -0.976 0.66582E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.57 -2.06 -0.687 0.28098E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67034E+04 105 dolomite,disordered 4.07 -0.58 -4.64 -0.774 0.63360E+04 106 ferrous-oxide 13.53 9.91 -3.63 -0.907 0.49495E+04 110 silica-amorphous -2.46 -5.57 -3.11 -1.038 0.42463E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0240000 g New total amount of reactant added: 0.0250000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0250000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2727580E-03 Osmotic coef. = 0.9913 True ionic strength = .2912178E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.34553E-09 -9.4615 0.33290E-09 -9.4777 0.96342E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13293E-03 -3.8764 0.96328E+00 -0.0162 4 SO4-- 0.22762E-04 -4.6428 0.20683E-04 -4.6844 0.90867E+00 -0.0416 5 HCO3- 0.11280E-04 -4.9477 0.10866E-04 -4.9639 0.96330E+00 -0.0162 6 HS- 0.13266E-06 -6.8772 0.12779E-06 -6.8935 0.96328E+00 -0.0162 7 H4SiO4 0.24998E-05 -5.6021 0.24998E-05 -5.6021 0.10000E+01 0.0000 8 Ca++ 0.17044E-04 -4.7684 0.15486E-04 -4.8101 0.90857E+00 -0.0416 9 Mg++ 0.18447E-04 -4.7341 0.16760E-04 -4.7757 0.90852E+00 -0.0417 10 Fe++ 0.98916E-09 -9.0047 0.89868E-09 -9.0464 0.90853E+00 -0.0417 11 Na+ 0.16015E-03 -3.7955 0.15427E-03 -3.8117 0.96328E+00 -0.0162 12 HSiO3- 0.11253E-05 -5.9487 0.10840E-05 -5.9650 0.96328E+00 -0.0162 13 Ca(HSiO3)+ 0.17794E-09 -9.7497 0.17141E-09 -9.7660 0.96330E+00 -0.0162 14 Mg(HSiO3)+ 0.34246E-09 -9.4654 0.32989E-09 -9.4816 0.96330E+00 -0.0162 15 NaHSiO3,aq 0.11302E-07 -7.9468 0.11302E-07 -7.9468 0.10000E+01 0.0000 16 CH4,aq 0.86329E-13 -13.0638 0.86323E-13 -13.0639 0.99994E+00 0.0000 21 CO,aq 0.17784E-19 -19.7500 0.17784E-19 -19.7500 0.10000E+01 0.0000 22 CO2,aq 0.79241E-08 -8.1010 0.79236E-08 -8.1011 0.99994E+00 0.0000 23 CO3-2 0.17025E-05 -5.7689 0.15469E-05 -5.8105 0.90865E+00 -0.0416 24 CaCO3,aq 0.50724E-07 -7.2948 0.50724E-07 -7.2948 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19412E-08 -8.7119 0.18700E-08 -8.7282 0.96330E+00 -0.0162 26 CaCl+ 0.10879E-08 -8.9634 0.10480E-08 -8.9796 0.96330E+00 -0.0162 27 CaCl2,aq 0.61776E-13 -13.2092 0.61776E-13 -13.2092 0.10000E+01 0.0000 28 CaOH+ 0.70742E-08 -8.1503 0.68146E-08 -8.1666 0.96330E+00 -0.0162 29 CaSO4,aq 0.41223E-07 -7.3849 0.41223E-07 -7.3849 0.10000E+01 0.0000 30 HCl,aq 0.86789E-14 -14.0615 0.86789E-14 -14.0615 0.10000E+01 0.0000 35 FeCl+ 0.85561E-13 -13.0677 0.82421E-13 -13.0840 0.96330E+00 -0.0162 38 FeO,aq 0.32015E-10 -10.4946 0.32015E-10 -10.4946 0.10000E+01 0.0000 39 FeOH+ 0.13636E-08 -8.8653 0.13135E-08 -8.8816 0.96330E+00 -0.0162 40 HFeO2- 0.15864E-09 -9.7996 0.15281E-09 -9.8158 0.96328E+00 -0.0162 41 FeO+ 0.12408E-14 -14.9063 0.11952E-14 -14.9225 0.96330E+00 -0.0162 43 FeO2- 0.11873E-11 -11.9254 0.11437E-11 -11.9417 0.96328E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19453E-09 -9.7110 0.19452E-09 -9.7110 0.99994E+00 0.0000 46 MgCO3,aq 0.24623E-07 -7.6087 0.24623E-07 -7.6087 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20484E-08 -8.6886 0.19732E-08 -8.7048 0.96330E+00 -0.0162 48 MgCl+ 0.16910E-08 -8.7718 0.16290E-08 -8.7881 0.96330E+00 -0.0162 49 MgOH+ 0.10840E-06 -6.9650 0.10442E-06 -6.9812 0.96330E+00 -0.0162 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.29063E-08 -8.5367 0.29063E-08 -8.5367 0.10000E+01 0.0000 53 OH- 0.31802E-04 -4.4975 0.30634E-04 -4.5138 0.96327E+00 -0.0163 56 H2S,aq 0.41164E-09 -9.3855 0.41161E-09 -9.3855 0.99994E+00 0.0000 57 S2-2 0.13350E-16 -16.8745 0.12130E-16 -16.9161 0.90865E+00 -0.0416 63 SO3-2 0.13546E-14 -14.8682 0.12311E-14 -14.9097 0.90884E+00 -0.0415 64 HSO3- 0.67451E-17 -17.1710 0.64974E-17 -17.1873 0.96328E+00 -0.0162 65 HSO4- 0.67587E-12 -12.1701 0.65107E-12 -12.1864 0.96332E+00 -0.0162 67 S2O3-2 0.57765E-16 -16.2383 0.52488E-16 -16.2799 0.90865E+00 -0.0416 Charge balance for all species = 0.2987E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3455344E-09 -.3482839E-04 -.3510453E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379928E-03 0.1379990E-03 0.4892422E+01 5.6013 4 SO4-- 0.2276170E-04 0.2280287E-04 0.2190455E+01 14.2710 5 HCO3- 0.1128048E-04 0.1307020E-04 0.7974979E+00 4.5138 6 HS- 0.1326634E-06 0.1331235E-06 0.4402609E-02 2.5842 7 H4SiO4 0.2499790E-05 0.3636937E-05 0.3495616E+00 -5.6021 8 Ca++ 0.1704384E-04 0.1714607E-04 0.6871725E+00 14.1453 9 Mg++ 0.1844732E-04 0.1858442E-04 0.4518193E+00 14.1797 10 Fe++ 0.9891606E-09 0.2546191E-08 0.1421955E-03 9.9090 11 Na+ 0.1601527E-03 0.1601703E-03 0.3682242E+01 5.6660 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6148063E-03 -.3482786E-04 -.5799784E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550743E+02 0.1111844E-03 0.0000000E+00 3 Cl- 0.1379969E-03 0.1379969E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2602899E-04 0.2280252E-04 0.3226467E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3297178E-06 0.1331214E-06 -.4628392E-06 0.0000000E+00 7 H4SiO4 0.1826731E-03 0.3636881E-05 0.1790362E-03 0.0000000E+00 8 Ca++ 0.1714581E-04 0.1714581E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2845982E-03 0.1858414E-04 0.2660141E-03 0.0000000E+00 10 Fe++ 0.2697272E-04 0.2546152E-08 0.2697018E-04 0.0000000E+00 11 Na+ 0.1601679E-03 0.1601679E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0250000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8468E-06 -6.072 0.3148E-03 -3.502 1.170 0.1014E-03 hematite 0.1152E-04 -4.938 0.1840E-02 -2.735 6.844 0.3488E-03 lizardite 0.8867E-04 -4.052 0.2457E-01 -1.610 91.37 0.9440E-02 pyrite 0.1382E-05 -5.860 0.1658E-03 -3.780 0.6165 0.3308E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.9459E-02 0.9459E-02 1.0000 -2.024 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9905E+00 0.9905E+00 1.0000 -0.004 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.026892 g Volume = 0.009923 cm3 Porosity: 99.0175% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0250000 g log = -1.6021 Original solution: 999.9992902 g Original solution / Rock added: 39999.97 (Water/Rock Ratio), log = 4.6021 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9926E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7520E-05 1.0005 0.2352E-06 0.2350E-06 CH4,gas 0.2309E-08 1.0008 0.7223E-10 0.7218E-10 H2,gas 0.8012E-05 1.0000 0.2504E-06 0.2504E-06 H2S,gas 0.1092E-06 0.9998 0.3413E-08 0.3414E-08 S2,gas 0.2314E-27 1.0000 0.7233E-29 0.7233E-29 CO,gas 0.5858E-15 1.0000 0.1831E-16 0.1831E-16 SO3,gas 0.9757E-46 1.0000 0.3050E-47 0.3050E-47 O2,gas 0.7426E-02 1.0000 0.2321E-03 0.2321E-03 SO2,gas 0.3408E-23 1.0000 0.1065E-24 0.1065E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -14.44 -7.63 -2.543 0.10408E+05 -6.629 3 CH4,gas 3.97 -7.17 -11.14 -2.785 0.15200E+05 -10.141 4 H2,gas 9.42 1.82 -7.60 -4.344 0.10370E+05 -6.601 5 H2S,gas -6.90 -16.37 -9.47 -4.733 0.12915E+05 -8.467 6 S2,gas -6.24 -36.38 -30.14 -4.637 0.41120E+05 -29.141 7 CO,gas 5.11 -12.62 -17.74 -5.458 0.24199E+05 -16.737 8 SO3,gas 24.88 -23.64 -48.52 -12.129 0.66189E+05 -47.516 9 O2,gas 66.26 -3.63 -69.89 -46.595 0.95353E+05 -68.892 10 SO2,gas 4.15 -21.82 -25.97 -6.926 0.35434E+05 -24.973 11 HCl,gas 7.30 -13.35 -20.66 -10.328 0.28182E+05 -20.657 19 ankerite -0.28 -4.83 -4.55 -0.759 0.62090E+04 22 aragonite 2.03 -0.30 -2.32 -0.775 0.31719E+04 23 brucite 16.44 14.18 -2.26 -0.451 0.30799E+04 24 calcite 1.87 -0.30 -2.17 -0.722 0.29547E+04 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13059E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14683E+04 29 coesite -3.00 -5.60 -2.60 -0.867 0.35476E+04 31 cristobalite -3.11 -5.60 -2.49 -0.830 0.33988E+04 35 diopside 21.68 17.12 -4.56 -0.456 0.62199E+04 37 dolomite,ordered 3.05 -0.56 -3.61 -0.601 0.49188E+04 55 magnesite 2.40 -0.26 -2.66 -0.887 0.36324E+04 56 magnetite 28.64 27.91 -0.73 -0.060 0.99634E+03 59 magnesioferrite 36.36 32.18 -4.18 -0.341 0.57050E+04 70 pyrrhotite -3.74 -6.46 -2.72 -0.906 0.37088E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.86 -0.684 0.25382E+04 72 quartz -3.75 -5.60 -1.85 -0.618 0.25284E+04 77 siderite -1.76 -4.53 -2.78 -0.925 0.37860E+04 81 talc 23.39 20.13 -3.26 -0.192 0.44527E+04 85 tridymite -3.25 -5.60 -2.35 -0.782 0.32023E+04 88 troilite-low -4.00 -6.46 -2.46 -0.819 0.33527E+04 92 wollastonite 13.43 8.54 -4.89 -0.978 0.66690E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.60 -2.09 -0.696 0.28476E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67031E+04 105 dolomite,disordered 4.07 -0.56 -4.63 -0.771 0.63101E+04 106 ferrous-oxide 13.53 9.91 -3.63 -0.906 0.49460E+04 110 silica-amorphous -2.46 -5.60 -3.14 -1.047 0.42842E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0250000 g New total amount of reactant added: 0.0260000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0260000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2728757E-03 Osmotic coef. = 0.9913 True ionic strength = .2916648E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.33877E-09 -9.4701 0.32637E-09 -9.4863 0.96341E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13293E-03 -3.8764 0.96327E+00 -0.0163 4 SO4-- 0.22635E-04 -4.6452 0.20567E-04 -4.6868 0.90862E+00 -0.0416 5 HCO3- 0.11250E-04 -4.9489 0.10837E-04 -4.9651 0.96328E+00 -0.0162 6 HS- 0.13573E-06 -6.8673 0.13074E-06 -6.8836 0.96327E+00 -0.0163 7 H4SiO4 0.23430E-05 -5.6302 0.23430E-05 -5.6302 0.10000E+01 0.0000 8 Ca++ 0.17149E-04 -4.7658 0.15581E-04 -4.8074 0.90852E+00 -0.0417 9 Mg++ 0.18521E-04 -4.7323 0.16826E-04 -4.7740 0.90847E+00 -0.0417 10 Fe++ 0.95657E-09 -9.0193 0.86902E-09 -9.0610 0.90848E+00 -0.0417 11 Na+ 0.16016E-03 -3.7955 0.15427E-03 -3.8117 0.96326E+00 -0.0163 12 HSiO3- 0.10759E-05 -5.9682 0.10363E-05 -5.9845 0.96327E+00 -0.0163 13 Ca(HSiO3)+ 0.17116E-09 -9.7666 0.16488E-09 -9.7828 0.96329E+00 -0.0162 14 Mg(HSiO3)+ 0.32869E-09 -9.4832 0.31663E-09 -9.4995 0.96329E+00 -0.0162 15 NaHSiO3,aq 0.10806E-07 -7.9663 0.10806E-07 -7.9663 0.10000E+01 0.0000 16 CH4,aq 0.88576E-13 -13.0527 0.88570E-13 -13.0527 0.99994E+00 0.0000 21 CO,aq 0.17599E-19 -19.7545 0.17599E-19 -19.7545 0.10000E+01 0.0000 22 CO2,aq 0.77474E-08 -8.1108 0.77469E-08 -8.1109 0.99994E+00 0.0000 23 CO3-2 0.17318E-05 -5.7615 0.15735E-05 -5.8031 0.90859E+00 -0.0416 24 CaCO3,aq 0.51913E-07 -7.2847 0.51913E-07 -7.2847 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19478E-08 -8.7105 0.18763E-08 -8.7267 0.96329E+00 -0.0162 26 CaCl+ 0.10946E-08 -8.9607 0.10544E-08 -8.9770 0.96329E+00 -0.0162 27 CaCl2,aq 0.62154E-13 -13.2065 0.62154E-13 -13.2065 0.10000E+01 0.0000 28 CaOH+ 0.72600E-08 -8.1391 0.69935E-08 -8.1553 0.96329E+00 -0.0162 29 CaSO4,aq 0.41243E-07 -7.3847 0.41243E-07 -7.3847 0.10000E+01 0.0000 30 HCl,aq 0.85087E-14 -14.0701 0.85087E-14 -14.0701 0.10000E+01 0.0000 35 FeCl+ 0.82737E-13 -13.0823 0.79699E-13 -13.0985 0.96329E+00 -0.0162 38 FeO,aq 0.32209E-10 -10.4920 0.32209E-10 -10.4920 0.10000E+01 0.0000 39 FeOH+ 0.13450E-08 -8.8713 0.12956E-08 -8.8875 0.96329E+00 -0.0162 40 HFeO2- 0.16279E-09 -9.7884 0.15681E-09 -9.8046 0.96327E+00 -0.0163 41 FeO+ 0.12165E-14 -14.9149 0.11718E-14 -14.9311 0.96329E+00 -0.0162 43 FeO2- 0.12111E-11 -11.9168 0.11666E-11 -11.9331 0.96327E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19689E-09 -9.7058 0.19688E-09 -9.7058 0.99994E+00 0.0000 46 MgCO3,aq 0.25144E-07 -7.5996 0.25144E-07 -7.5996 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20508E-08 -8.6881 0.19755E-08 -8.7043 0.96329E+00 -0.0162 48 MgCl+ 0.16977E-08 -8.7701 0.16354E-08 -8.7864 0.96329E+00 -0.0162 49 MgOH+ 0.11100E-06 -6.9547 0.10692E-06 -6.9709 0.96329E+00 -0.0162 50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.29645E-08 -8.5281 0.29645E-08 -8.5281 0.10000E+01 0.0000 53 OH- 0.32438E-04 -4.4889 0.31246E-04 -4.5052 0.96326E+00 -0.0163 56 H2S,aq 0.41288E-09 -9.3842 0.41285E-09 -9.3842 0.99994E+00 0.0000 57 S2-2 0.13806E-16 -16.8599 0.12544E-16 -16.9016 0.90859E+00 -0.0416 63 SO3-2 0.13634E-14 -14.8654 0.12391E-14 -14.9069 0.90879E+00 -0.0415 64 HSO3- 0.66555E-17 -17.1768 0.64111E-17 -17.1931 0.96327E+00 -0.0163 65 HSO4- 0.65890E-12 -12.1812 0.63472E-12 -12.1974 0.96330E+00 -0.0162 67 S2O3-2 0.57617E-16 -16.2394 0.52351E-16 -16.2811 0.90859E+00 -0.0416 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3387655E-09 -.3544889E-04 -.3572995E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379937E-03 0.1379999E-03 0.4892455E+01 5.6099 4 SO4-- 0.2263497E-04 0.2267617E-04 0.2178284E+01 14.2857 5 HCO3- 0.1124958E-04 0.1307020E-04 0.7974981E+00 4.5212 6 HS- 0.1357269E-06 0.1361887E-06 0.4503982E-02 2.6027 7 H4SiO4 0.2343040E-05 0.3430212E-05 0.3296925E+00 -5.6302 8 Ca++ 0.1714944E-04 0.1725307E-04 0.6914606E+00 14.1652 9 Mg++ 0.1852085E-04 0.1866107E-04 0.4536827E+00 14.1986 10 Fe++ 0.9565660E-09 0.2499341E-08 0.1395791E-03 9.9116 11 Na+ 0.1601570E-03 0.1601742E-03 0.3682332E+01 5.6746 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6399201E-03 -.3544834E-04 -.6044718E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550743E+02 0.1159256E-03 0.0000000E+00 3 Cl- 0.1379978E-03 0.1379978E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2604997E-04 0.2267582E-04 0.3374153E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3429065E-06 0.1361866E-06 -.4790932E-06 0.0000000E+00 7 H4SiO4 0.1899800E-03 0.3430159E-05 0.1865499E-03 0.0000000E+00 8 Ca++ 0.1725280E-04 0.1725280E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2959821E-03 0.1866078E-04 0.2773214E-03 0.0000000E+00 10 Fe++ 0.2805163E-04 0.2499302E-08 0.2804913E-04 0.0000000E+00 11 Na+ 0.1601718E-03 0.1601718E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4066E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0260000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8345E-06 -6.079 0.3102E-03 -3.508 1.107 0.9997E-04 hematite 0.1205E-04 -4.919 0.1924E-02 -2.716 6.866 0.3647E-03 lizardite 0.9244E-04 -4.034 0.2562E-01 -1.591 91.41 0.9841E-02 pyrite 0.1448E-05 -5.839 0.1737E-03 -3.760 0.6197 0.3465E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.8946E-02 0.8946E-02 1.0000 -2.048 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9911E+00 0.9911E+00 1.0000 -0.004 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.028024 g Volume = 0.010340 cm3 Porosity: 98.9766% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0260000 g log = -1.5850 Original solution: 999.9992902 g Original solution / Rock added: 38461.51 (Water/Rock Ratio), log = 4.5850 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9927E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7353E-05 1.0005 0.2299E-06 0.2298E-06 CH4,gas 0.2370E-08 1.0008 0.7411E-10 0.7406E-10 H2,gas 0.8111E-05 1.0000 0.2535E-06 0.2535E-06 H2S,gas 0.1096E-06 0.9998 0.3423E-08 0.3424E-08 S2,gas 0.2273E-27 1.0000 0.7104E-29 0.7104E-29 CO,gas 0.5798E-15 1.0000 0.1812E-16 0.1812E-16 SO3,gas 0.9328E-46 1.0000 0.2915E-47 0.2915E-47 O2,gas 0.7251E-02 1.0000 0.2266E-03 0.2266E-03 SO2,gas 0.3297E-23 1.0000 0.1030E-24 0.1030E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 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 -14.45 -7.64 -2.546 0.10421E+05 -6.638 3 CH4,gas 3.97 -7.16 -11.13 -2.783 0.15185E+05 -10.130 4 H2,gas 9.42 1.82 -7.60 -4.341 0.10363E+05 -6.596 5 H2S,gas -6.90 -16.37 -9.47 -4.733 0.12914E+05 -8.466 6 S2,gas -6.24 -36.38 -30.15 -4.638 0.41131E+05 -29.149 7 CO,gas 5.11 -12.63 -17.74 -5.459 0.24205E+05 -16.742 8 SO3,gas 24.88 -23.66 -48.54 -12.134 0.66216E+05 -47.535 9 O2,gas 66.26 -3.64 -69.90 -46.602 0.95367E+05 -68.903 10 SO2,gas 4.15 -21.84 -25.99 -6.930 0.35454E+05 -24.987 11 HCl,gas 7.30 -13.36 -20.67 -10.333 0.28193E+05 -20.665 19 ankerite -0.28 -4.83 -4.55 -0.758 0.62050E+04 22 aragonite 2.03 -0.29 -2.31 -0.772 0.31582E+04 23 brucite 16.44 14.20 -2.24 -0.448 0.30541E+04 24 calcite 1.87 -0.29 -2.16 -0.719 0.29409E+04 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13053E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14670E+04 29 coesite -3.00 -5.63 -2.63 -0.876 0.35859E+04 31 cristobalite -3.11 -5.63 -2.52 -0.840 0.34371E+04 35 diopside 21.68 17.10 -4.58 -0.458 0.62438E+04 37 dolomite,ordered 3.05 -0.54 -3.59 -0.598 0.48927E+04 55 magnesite 2.40 -0.25 -2.65 -0.884 0.36199E+04 56 magnetite 28.64 27.91 -0.73 -0.059 0.99276E+03 59 magnesioferrite 36.36 32.20 -4.16 -0.340 0.56792E+04 70 pyrrhotite -3.74 -6.46 -2.71 -0.905 0.37034E+04 71 pyrrhotiteFe0.875 -6.07 -7.92 -1.86 -0.683 0.25341E+04 72 quartz -3.75 -5.63 -1.88 -0.627 0.25668E+04 77 siderite -1.76 -4.54 -2.78 -0.927 0.37958E+04 81 talc 23.39 20.07 -3.32 -0.195 0.45288E+04 85 tridymite -3.25 -5.63 -2.38 -0.792 0.32407E+04 88 troilite-low -4.00 -6.46 -2.45 -0.818 0.33474E+04 92 wollastonite 13.43 8.53 -4.90 -0.979 0.66803E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.63 -2.12 -0.705 0.28860E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67028E+04 105 dolomite,disordered 4.07 -0.54 -4.61 -0.768 0.62839E+04 106 ferrous-oxide 13.53 9.91 -3.62 -0.906 0.49424E+04 110 silica-amorphous -2.46 -5.63 -3.17 -1.056 0.43226E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0260000 g New total amount of reactant added: 0.0270000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0270000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2730082E-03 Osmotic coef. = 0.9913 True ionic strength = .2921356E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.33210E-09 -9.4787 0.31994E-09 -9.4949 0.96339E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13292E-03 -3.8764 0.96325E+00 -0.0163 4 SO4-- 0.22508E-04 -4.6477 0.20450E-04 -4.6893 0.90856E+00 -0.0416 5 HCO3- 0.11218E-04 -4.9501 0.10806E-04 -4.9663 0.96327E+00 -0.0163 6 HS- 0.13888E-06 -6.8574 0.13377E-06 -6.8736 0.96326E+00 -0.0163 7 H4SiO4 0.21941E-05 -5.6587 0.21941E-05 -5.6587 0.10000E+01 0.0000 8 Ca++ 0.17255E-04 -4.7631 0.15676E-04 -4.8048 0.90846E+00 -0.0417 9 Mg++ 0.18602E-04 -4.7304 0.16899E-04 -4.7721 0.90841E+00 -0.0417 10 Fe++ 0.92492E-09 -9.0339 0.84022E-09 -9.0756 0.90842E+00 -0.0417 11 Na+ 0.16016E-03 -3.7954 0.15428E-03 -3.8117 0.96325E+00 -0.0163 12 HSiO3- 0.10277E-05 -5.9881 0.98998E-06 -6.0044 0.96325E+00 -0.0163 13 Ca(HSiO3)+ 0.16450E-09 -9.7838 0.15846E-09 -9.8001 0.96327E+00 -0.0163 14 Mg(HSiO3)+ 0.31536E-09 -9.5012 0.30377E-09 -9.5174 0.96327E+00 -0.0163 15 NaHSiO3,aq 0.10322E-07 -7.9862 0.10322E-07 -7.9862 0.10000E+01 0.0000 16 CH4,aq 0.90891E-13 -13.0415 0.90886E-13 -13.0415 0.99994E+00 0.0000 21 CO,aq 0.17413E-19 -19.7591 0.17413E-19 -19.7591 0.10000E+01 0.0000 22 CO2,aq 0.75735E-08 -8.1207 0.75730E-08 -8.1207 0.99994E+00 0.0000 23 CO3-2 0.17617E-05 -5.7541 0.16006E-05 -5.7957 0.90854E+00 -0.0417 24 CaCO3,aq 0.53128E-07 -7.2747 0.53128E-07 -7.2747 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19541E-08 -8.7090 0.18824E-08 -8.7253 0.96327E+00 -0.0163 26 CaCl+ 0.11013E-08 -8.9581 0.10608E-08 -8.9744 0.96327E+00 -0.0163 27 CaCl2,aq 0.62532E-13 -13.2039 0.62532E-13 -13.2039 0.10000E+01 0.0000 28 CaOH+ 0.74511E-08 -8.1278 0.71774E-08 -8.1440 0.96327E+00 -0.0163 29 CaSO4,aq 0.41258E-07 -7.3845 0.41258E-07 -7.3845 0.10000E+01 0.0000 30 HCl,aq 0.83411E-14 -14.0788 0.83411E-14 -14.0788 0.10000E+01 0.0000 35 FeCl+ 0.79995E-13 -13.0969 0.77057E-13 -13.1132 0.96327E+00 -0.0163 38 FeO,aq 0.32405E-10 -10.4894 0.32405E-10 -10.4894 0.10000E+01 0.0000 39 FeOH+ 0.13265E-08 -8.8773 0.12778E-08 -8.8935 0.96327E+00 -0.0163 40 HFeO2- 0.16707E-09 -9.7771 0.16093E-09 -9.7934 0.96325E+00 -0.0163 41 FeO+ 0.11925E-14 -14.9235 0.11487E-14 -14.9398 0.96327E+00 -0.0163 43 FeO2- 0.12354E-11 -11.9082 0.11900E-11 -11.9244 0.96325E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19930E-09 -9.7005 0.19928E-09 -9.7005 0.99994E+00 0.0000 46 MgCO3,aq 0.25688E-07 -7.5903 0.25688E-07 -7.5903 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20539E-08 -8.6874 0.19785E-08 -8.7037 0.96327E+00 -0.0163 48 MgCl+ 0.17051E-08 -8.7683 0.16424E-08 -8.7845 0.96327E+00 -0.0163 49 MgOH+ 0.11372E-06 -6.9442 0.10955E-06 -6.9604 0.96327E+00 -0.0163 50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.30240E-08 -8.5194 0.30240E-08 -8.5194 0.10000E+01 0.0000 53 OH- 0.33090E-04 -4.4803 0.31874E-04 -4.4966 0.96324E+00 -0.0163 56 H2S,aq 0.41413E-09 -9.3829 0.41411E-09 -9.3829 0.99994E+00 0.0000 57 S2-2 0.14280E-16 -16.8453 0.12974E-16 -16.8869 0.90854E+00 -0.0417 63 SO3-2 0.13723E-14 -14.8626 0.12470E-14 -14.9041 0.90873E+00 -0.0416 64 HSO3- 0.65666E-17 -17.1827 0.63253E-17 -17.1989 0.96325E+00 -0.0163 65 HSO4- 0.64226E-12 -12.1923 0.61868E-12 -12.2085 0.96329E+00 -0.0162 67 S2O3-2 0.57467E-16 -16.2406 0.52211E-16 -16.2822 0.90854E+00 -0.0417 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3321007E-09 -.3608710E-04 -.3637322E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379946E-03 0.1380008E-03 0.4892487E+01 5.6185 4 SO4-- 0.2250750E-04 0.2254871E-04 0.2166041E+01 14.3005 5 HCO3- 0.1121807E-04 0.1307020E-04 0.7974982E+00 4.5286 6 HS- 0.1388754E-06 0.1393391E-06 0.4608170E-02 2.6213 7 H4SiO4 0.2194149E-05 0.3232701E-05 0.3107088E+00 -5.6587 8 Ca++ 0.1725500E-04 0.1736006E-04 0.6957486E+00 14.1851 9 Mg++ 0.1860237E-04 0.1874586E-04 0.4557441E+00 14.2177 10 Fe++ 0.9249179E-09 0.2453751E-08 0.1370331E-03 9.9142 11 Na+ 0.1601614E-03 0.1601781E-03 0.3682422E+01 5.6832 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6650340E-03 -.3608654E-04 -.6289474E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550742E+02 0.1206671E-03 0.0000000E+00 3 Cl- 0.1379987E-03 0.1379987E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2607095E-04 0.2254836E-04 0.3522590E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3560952E-06 0.1393369E-06 -.4954322E-06 0.0000000E+00 7 H4SiO4 0.1972870E-03 0.3232651E-05 0.1940543E-03 0.0000000E+00 8 Ca++ 0.1735979E-04 0.1735979E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3073661E-03 0.1874557E-04 0.2886205E-03 0.0000000E+00 10 Fe++ 0.2913054E-04 0.2453713E-08 0.2912809E-04 0.0000000E+00 11 Na+ 0.1601756E-03 0.1601756E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0270000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8203E-06 -6.086 0.3049E-03 -3.516 1.046 0.9827E-04 hematite 0.1258E-04 -4.900 0.2009E-02 -2.697 6.889 0.3807E-03 lizardite 0.9621E-04 -4.017 0.2666E-01 -1.574 91.44 0.1024E-01 pyrite 0.1514E-05 -5.820 0.1816E-03 -3.741 0.6229 0.3623E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.8454E-02 0.8454E-02 1.0000 -2.073 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9915E+00 0.9915E+00 1.0000 -0.004 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.029155 g Volume = 0.010757 cm3 Porosity: 98.9358% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0270000 g log = -1.5686 Original solution: 999.9992902 g Original solution / Rock added: 37037.01 (Water/Rock Ratio), log = 4.5686 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9929E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7190E-05 1.0005 0.2248E-06 0.2246E-06 CH4,gas 0.2432E-08 1.0008 0.7605E-10 0.7599E-10 H2,gas 0.8211E-05 1.0000 0.2566E-06 0.2566E-06 H2S,gas 0.1099E-06 0.9998 0.3434E-08 0.3434E-08 S2,gas 0.2233E-27 1.0000 0.6976E-29 0.6976E-29 CO,gas 0.5738E-15 1.0000 0.1793E-16 0.1793E-16 SO3,gas 0.8914E-46 1.0000 0.2785E-47 0.2785E-47 O2,gas 0.7078E-02 1.0000 0.2212E-03 0.2212E-03 SO2,gas 0.3190E-23 1.0000 0.9966E-25 0.9966E-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 -0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.46 -7.65 -2.549 0.10434E+05 -6.648 3 CH4,gas 3.97 -7.15 -11.12 -2.780 0.15169E+05 -10.119 4 H2,gas 9.42 1.83 -7.59 -4.338 0.10356E+05 -6.591 5 H2S,gas -6.90 -16.37 -9.46 -4.732 0.12912E+05 -8.464 6 S2,gas -6.24 -36.39 -30.16 -4.639 0.41142E+05 -29.156 7 CO,gas 5.11 -12.63 -17.75 -5.460 0.24211E+05 -16.746 8 SO3,gas 24.88 -23.68 -48.56 -12.139 0.66243E+05 -47.555 9 O2,gas 66.26 -3.66 -69.91 -46.609 0.95382E+05 -68.913 10 SO2,gas 4.15 -21.85 -26.00 -6.934 0.35473E+05 -25.001 11 HCl,gas 7.30 -13.37 -20.67 -10.337 0.28205E+05 -20.674 19 ankerite -0.28 -4.82 -4.55 -0.758 0.62012E+04 22 aragonite 2.03 -0.28 -2.30 -0.768 0.31445E+04 23 brucite 16.44 14.22 -2.22 -0.444 0.30280E+04 24 calcite 1.87 -0.28 -2.15 -0.715 0.29272E+04 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13047E+04 27 chlorite-Al-free 63.75 62.67 -1.07 -0.045 0.14659E+04 29 coesite -3.00 -5.66 -2.66 -0.886 0.36248E+04 31 cristobalite -3.11 -5.66 -2.55 -0.849 0.34760E+04 35 diopside 21.68 17.09 -4.59 -0.459 0.62683E+04 37 dolomite,ordered 3.05 -0.52 -3.57 -0.594 0.48663E+04 55 magnesite 2.40 -0.24 -2.64 -0.881 0.36073E+04 56 magnetite 28.64 27.92 -0.73 -0.059 0.98917E+03 59 magnesioferrite 36.36 32.22 -4.14 -0.338 0.56531E+04 70 pyrrhotite -3.74 -6.45 -2.71 -0.904 0.36980E+04 71 pyrrhotiteFe0.875 -6.07 -7.92 -1.85 -0.682 0.25301E+04 72 quartz -3.75 -5.66 -1.91 -0.637 0.26057E+04 77 siderite -1.76 -4.55 -2.79 -0.930 0.38057E+04 81 talc 23.39 20.02 -3.38 -0.199 0.46061E+04 85 tridymite -3.25 -5.66 -2.40 -0.801 0.32796E+04 88 troilite-low -4.00 -6.45 -2.45 -0.817 0.33420E+04 92 wollastonite 13.43 8.53 -4.91 -0.981 0.66920E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.66 -2.14 -0.715 0.29249E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67026E+04 105 dolomite,disordered 4.07 -0.52 -4.59 -0.764 0.62575E+04 106 ferrous-oxide 13.53 9.91 -3.62 -0.905 0.49388E+04 110 silica-amorphous -2.46 -5.66 -3.20 -1.066 0.43615E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0270000 g New total amount of reactant added: 0.0280000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0280000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2731563E-03 Osmotic coef. = 0.9913 True ionic strength = .2926312E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.32554E-09 -9.4874 0.31362E-09 -9.5036 0.96338E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96324E+00 -0.0163 4 SO4-- 0.22379E-04 -4.6502 0.20332E-04 -4.6918 0.90851E+00 -0.0417 5 HCO3- 0.11186E-04 -4.9513 0.10775E-04 -4.9676 0.96325E+00 -0.0163 6 HS- 0.14211E-06 -6.8474 0.13689E-06 -6.8636 0.96324E+00 -0.0163 7 H4SiO4 0.20529E-05 -5.6876 0.20529E-05 -5.6876 0.10000E+01 0.0000 8 Ca++ 0.17361E-04 -4.7604 0.15770E-04 -4.8022 0.90840E+00 -0.0417 9 Mg++ 0.18692E-04 -4.7283 0.16979E-04 -4.7701 0.90835E+00 -0.0417 10 Fe++ 0.89420E-09 -9.0486 0.81226E-09 -9.0903 0.90836E+00 -0.0417 11 Na+ 0.16017E-03 -3.7954 0.15428E-03 -3.8117 0.96323E+00 -0.0163 12 HSiO3- 0.98098E-06 -6.0083 0.94492E-06 -6.0246 0.96324E+00 -0.0163 13 Ca(HSiO3)+ 0.15797E-09 -9.8014 0.15216E-09 -9.8177 0.96326E+00 -0.0163 14 Mg(HSiO3)+ 0.30244E-09 -9.5194 0.29133E-09 -9.5356 0.96326E+00 -0.0163 15 NaHSiO3,aq 0.98526E-08 -8.0064 0.98526E-08 -8.0064 0.10000E+01 0.0000 16 CH4,aq 0.93277E-13 -13.0302 0.93271E-13 -13.0303 0.99994E+00 0.0000 21 CO,aq 0.17229E-19 -19.7637 0.17229E-19 -19.7637 0.10000E+01 0.0000 22 CO2,aq 0.74024E-08 -8.1306 0.74019E-08 -8.1307 0.99994E+00 0.0000 23 CO3-2 0.17922E-05 -5.7466 0.16282E-05 -5.7883 0.90848E+00 -0.0417 24 CaCO3,aq 0.54371E-07 -7.2646 0.54371E-07 -7.2646 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19603E-08 -8.7077 0.18883E-08 -8.7239 0.96326E+00 -0.0163 26 CaCl+ 0.11079E-08 -8.9555 0.10672E-08 -8.9717 0.96326E+00 -0.0163 27 CaCl2,aq 0.62909E-13 -13.2013 0.62909E-13 -13.2013 0.10000E+01 0.0000 28 CaOH+ 0.76475E-08 -8.1165 0.73665E-08 -8.1327 0.96326E+00 -0.0163 29 CaSO4,aq 0.41268E-07 -7.3844 0.41268E-07 -7.3844 0.10000E+01 0.0000 30 HCl,aq 0.81761E-14 -14.0875 0.81761E-14 -14.0875 0.10000E+01 0.0000 35 FeCl+ 0.77334E-13 -13.1116 0.74492E-13 -13.1279 0.96326E+00 -0.0163 38 FeO,aq 0.32603E-10 -10.4867 0.32603E-10 -10.4867 0.10000E+01 0.0000 39 FeOH+ 0.13083E-08 -8.8833 0.12602E-08 -8.8996 0.96326E+00 -0.0163 40 HFeO2- 0.17149E-09 -9.7658 0.16518E-09 -9.7820 0.96324E+00 -0.0163 41 FeO+ 0.11690E-14 -14.9322 0.11260E-14 -14.9485 0.96326E+00 -0.0163 43 FeO2- 0.12604E-11 -11.8995 0.12140E-11 -11.9158 0.96324E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20174E-09 -9.6952 0.20173E-09 -9.6952 0.99994E+00 0.0000 46 MgCO3,aq 0.26255E-07 -7.5808 0.26255E-07 -7.5808 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20578E-08 -8.6866 0.19822E-08 -8.7029 0.96326E+00 -0.0163 48 MgCl+ 0.17132E-08 -8.7662 0.16502E-08 -8.7825 0.96326E+00 -0.0163 49 MgOH+ 0.11657E-06 -6.9334 0.11229E-06 -6.9497 0.96326E+00 -0.0163 50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.30851E-08 -8.5107 0.30851E-08 -8.5107 0.10000E+01 0.0000 53 OH- 0.33758E-04 -4.4716 0.32517E-04 -4.4879 0.96323E+00 -0.0163 56 H2S,aq 0.41540E-09 -9.3815 0.41537E-09 -9.3816 0.99994E+00 0.0000 57 S2-2 0.14773E-16 -16.8305 0.13421E-16 -16.8722 0.90848E+00 -0.0417 63 SO3-2 0.13812E-14 -14.8597 0.12551E-14 -14.9013 0.90868E+00 -0.0416 64 HSO3- 0.64783E-17 -17.1885 0.62402E-17 -17.2048 0.96324E+00 -0.0163 65 HSO4- 0.62595E-12 -12.2035 0.60296E-12 -12.2197 0.96327E+00 -0.0163 67 S2O3-2 0.57314E-16 -16.2417 0.52069E-16 -16.2834 0.90848E+00 -0.0417 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3255401E-09 -.3674336E-04 -.3703468E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379955E-03 0.1380017E-03 0.4892520E+01 5.6272 4 SO4-- 0.2237937E-04 0.2242059E-04 0.2153733E+01 14.3154 5 HCO3- 0.1118595E-04 0.1307021E-04 0.7974983E+00 4.5360 6 HS- 0.1421111E-06 0.1425767E-06 0.4715244E-02 2.6400 7 H4SiO4 0.2052870E-05 0.3044168E-05 0.2925881E+00 -5.6876 8 Ca++ 0.1736054E-04 0.1746705E-04 0.7000367E+00 14.2050 9 Mg++ 0.1869215E-04 0.1883905E-04 0.4580098E+00 14.2371 10 Fe++ 0.8941978E-09 0.2409410E-08 0.1345568E-03 9.9169 11 Na+ 0.1601657E-03 0.1601820E-03 0.3682511E+01 5.6919 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6901478E-03 -.3674279E-04 -.6534050E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550741E+02 0.1254087E-03 0.0000000E+00 3 Cl- 0.1379996E-03 0.1379996E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2609193E-04 0.2242023E-04 0.3671697E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3692840E-06 0.1425745E-06 -.5118584E-06 0.0000000E+00 7 H4SiO4 0.2045939E-03 0.3044120E-05 0.2015498E-03 0.0000000E+00 8 Ca++ 0.1746678E-04 0.1746678E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3187500E-03 0.1883875E-04 0.2999112E-03 0.0000000E+00 10 Fe++ 0.3020945E-04 0.2409372E-08 0.3020704E-04 0.0000000E+00 11 Na+ 0.1601795E-03 0.1601795E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0280000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.8045E-06 -6.094 0.2990E-03 -3.524 0.9874 0.9637E-04 hematite 0.1311E-04 -4.883 0.2093E-02 -2.679 6.912 0.3967E-03 lizardite 0.9997E-04 -4.000 0.2770E-01 -1.557 91.47 0.1064E-01 pyrite 0.1580E-05 -5.801 0.1896E-03 -3.722 0.6259 0.3782E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.7983E-02 0.7983E-02 1.0000 -2.098 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9920E+00 0.9920E+00 1.0000 -0.003 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.030284 g Volume = 0.011173 cm3 Porosity: 98.8950% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0280000 g log = -1.5528 Original solution: 999.9992902 g Original solution / Rock added: 35714.26 (Water/Rock Ratio), log = 4.5528 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9931E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7028E-05 1.0005 0.2197E-06 0.2196E-06 CH4,gas 0.2496E-08 1.0008 0.7805E-10 0.7799E-10 H2,gas 0.8313E-05 1.0000 0.2597E-06 0.2597E-06 H2S,gas 0.1103E-06 0.9998 0.3444E-08 0.3445E-08 S2,gas 0.2192E-27 1.0000 0.6849E-29 0.6849E-29 CO,gas 0.5678E-15 1.0000 0.1774E-16 0.1774E-16 SO3,gas 0.8518E-46 1.0000 0.2661E-47 0.2661E-47 O2,gas 0.6909E-02 1.0000 0.2158E-03 0.2158E-03 SO2,gas 0.3085E-23 1.0000 0.9637E-25 0.9637E-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 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.47 -7.66 -2.553 0.10448E+05 -6.658 3 CH4,gas 3.97 -7.14 -11.11 -2.777 0.15154E+05 -10.108 4 H2,gas 9.42 1.83 -7.59 -4.335 0.10349E+05 -6.586 5 H2S,gas -6.90 -16.37 -9.46 -4.731 0.12910E+05 -8.463 6 S2,gas -6.24 -36.40 -30.16 -4.641 0.41153E+05 -29.164 7 CO,gas 5.11 -12.64 -17.75 -5.462 0.24218E+05 -16.751 8 SO3,gas 24.88 -23.70 -48.57 -12.144 0.66270E+05 -47.575 9 O2,gas 66.26 -3.67 -69.92 -46.616 0.95396E+05 -68.924 10 SO2,gas 4.15 -21.87 -26.02 -6.938 0.35493E+05 -25.016 11 HCl,gas 7.30 -13.38 -20.68 -10.341 0.28217E+05 -20.683 19 ankerite -0.28 -4.82 -4.54 -0.757 0.61974E+04 22 aragonite 2.03 -0.27 -2.29 -0.765 0.31308E+04 23 brucite 16.44 14.24 -2.20 -0.440 0.30015E+04 24 calcite 1.87 -0.27 -2.14 -0.712 0.29135E+04 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13042E+04 27 chlorite-Al-free 63.75 62.67 -1.07 -0.045 0.14647E+04 29 coesite -3.00 -5.69 -2.69 -0.895 0.36643E+04 31 cristobalite -3.11 -5.69 -2.58 -0.859 0.35155E+04 35 diopside 21.68 17.07 -4.61 -0.461 0.62934E+04 37 dolomite,ordered 3.05 -0.50 -3.55 -0.591 0.48396E+04 55 magnesite 2.40 -0.23 -2.63 -0.878 0.35943E+04 56 magnetite 28.64 27.92 -0.72 -0.059 0.98556E+03 59 magnesioferrite 36.36 32.24 -4.12 -0.337 0.56266E+04 70 pyrrhotite -3.74 -6.45 -2.71 -0.902 0.36926E+04 71 pyrrhotiteFe0.875 -6.07 -7.92 -1.85 -0.681 0.25260E+04 72 quartz -3.75 -5.69 -1.94 -0.646 0.26451E+04 77 siderite -1.76 -4.55 -2.80 -0.932 0.38156E+04 81 talc 23.39 19.96 -3.43 -0.202 0.46844E+04 85 tridymite -3.25 -5.69 -2.43 -0.811 0.33190E+04 88 troilite-low -4.00 -6.45 -2.45 -0.815 0.33365E+04 92 wollastonite 13.43 8.52 -4.91 -0.983 0.67042E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.69 -2.17 -0.724 0.29643E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67024E+04 105 dolomite,disordered 4.07 -0.50 -4.57 -0.761 0.62309E+04 106 ferrous-oxide 13.53 9.92 -3.62 -0.904 0.49352E+04 110 silica-amorphous -2.46 -5.69 -3.23 -1.075 0.44009E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0280000 g New total amount of reactant added: 0.0290000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0290000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2733205E-03 Osmotic coef. = 0.9913 True ionic strength = .2931522E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.31908E-09 -9.4961 0.30739E-09 -9.5123 0.96336E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96322E+00 -0.0163 4 SO4-- 0.22251E-04 -4.6527 0.20213E-04 -4.6944 0.90844E+00 -0.0417 5 HCO3- 0.11153E-04 -4.9526 0.10743E-04 -4.9689 0.96324E+00 -0.0163 6 HS- 0.14544E-06 -6.8373 0.14009E-06 -6.8536 0.96322E+00 -0.0163 7 H4SiO4 0.19190E-05 -5.7169 0.19190E-05 -5.7169 0.10000E+01 0.0000 8 Ca++ 0.17466E-04 -4.7578 0.15865E-04 -4.7996 0.90834E+00 -0.0418 9 Mg++ 0.18790E-04 -4.7261 0.17067E-04 -4.7678 0.90829E+00 -0.0418 10 Fe++ 0.86439E-09 -9.0633 0.78513E-09 -9.1051 0.90830E+00 -0.0418 11 Na+ 0.16017E-03 -3.7954 0.15428E-03 -3.8117 0.96322E+00 -0.0163 12 HSiO3- 0.93558E-06 -6.0289 0.90117E-06 -6.0452 0.96322E+00 -0.0163 13 Ca(HSiO3)+ 0.15156E-09 -9.8194 0.14599E-09 -9.8357 0.96324E+00 -0.0163 14 Mg(HSiO3)+ 0.28994E-09 -9.5377 0.27928E-09 -9.5540 0.96324E+00 -0.0163 15 NaHSiO3,aq 0.93965E-08 -8.0270 0.93965E-08 -8.0270 0.10000E+01 0.0000 16 CH4,aq 0.95734E-13 -13.0189 0.95728E-13 -13.0190 0.99994E+00 0.0000 21 CO,aq 0.17045E-19 -19.7684 0.17045E-19 -19.7684 0.10000E+01 0.0000 22 CO2,aq 0.72341E-08 -8.1406 0.72336E-08 -8.1406 0.99994E+00 0.0000 23 CO3-2 0.18232E-05 -5.7392 0.16563E-05 -5.7809 0.90842E+00 -0.0417 24 CaCO3,aq 0.55641E-07 -7.2546 0.55641E-07 -7.2546 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19664E-08 -8.7063 0.18941E-08 -8.7226 0.96324E+00 -0.0163 26 CaCl+ 0.11146E-08 -8.9529 0.10736E-08 -8.9691 0.96324E+00 -0.0163 27 CaCl2,aq 0.63286E-13 -13.1987 0.63286E-13 -13.1987 0.10000E+01 0.0000 28 CaOH+ 0.78494E-08 -8.1052 0.75608E-08 -8.1214 0.96324E+00 -0.0163 29 CaSO4,aq 0.41275E-07 -7.3843 0.41275E-07 -7.3843 0.10000E+01 0.0000 30 HCl,aq 0.80137E-14 -14.0962 0.80137E-14 -14.0962 0.10000E+01 0.0000 35 FeCl+ 0.74751E-13 -13.1264 0.72003E-13 -13.1426 0.96324E+00 -0.0163 38 FeO,aq 0.32803E-10 -10.4841 0.32803E-10 -10.4841 0.10000E+01 0.0000 39 FeOH+ 0.12902E-08 -8.8893 0.12428E-08 -8.9056 0.96324E+00 -0.0163 40 HFeO2- 0.17604E-09 -9.7544 0.16956E-09 -9.7707 0.96322E+00 -0.0163 41 FeO+ 0.11458E-14 -14.9409 0.11037E-14 -14.9572 0.96324E+00 -0.0163 43 FeO2- 0.12859E-11 -11.8908 0.12386E-11 -11.9071 0.96322E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20423E-09 -9.6899 0.20421E-09 -9.6899 0.99994E+00 0.0000 46 MgCO3,aq 0.26847E-07 -7.5711 0.26847E-07 -7.5711 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20624E-08 -8.6856 0.19866E-08 -8.7019 0.96324E+00 -0.0163 48 MgCl+ 0.17221E-08 -8.7639 0.16588E-08 -8.7802 0.96324E+00 -0.0163 49 MgOH+ 0.11955E-06 -6.9224 0.11516E-06 -6.9387 0.96324E+00 -0.0163 50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.31476E-08 -8.5020 0.31476E-08 -8.5020 0.10000E+01 0.0000 53 OH- 0.34442E-04 -4.4629 0.33175E-04 -4.4792 0.96321E+00 -0.0163 56 H2S,aq 0.41667E-09 -9.3802 0.41665E-09 -9.3802 0.99994E+00 0.0000 57 S2-2 0.15284E-16 -16.8158 0.13885E-16 -16.8575 0.90842E+00 -0.0417 63 SO3-2 0.13902E-14 -14.8569 0.12631E-14 -14.8985 0.90861E+00 -0.0416 64 HSO3- 0.63907E-17 -17.1945 0.61557E-17 -17.2107 0.96322E+00 -0.0163 65 HSO4- 0.60996E-12 -12.2147 0.58755E-12 -12.2310 0.96325E+00 -0.0163 67 S2O3-2 0.57159E-16 -16.2429 0.51924E-16 -16.2846 0.90842E+00 -0.0417 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3190837E-09 -.3741802E-04 -.3771469E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379964E-03 0.1380027E-03 0.4892553E+01 5.6359 4 SO4-- 0.2225065E-04 0.2229187E-04 0.2141369E+01 14.3303 5 HCO3- 0.1115322E-04 0.1307021E-04 0.7974984E+00 4.5434 6 HS- 0.1454362E-06 0.1459037E-06 0.4825271E-02 2.6587 7 H4SiO4 0.1918963E-05 0.2864383E-05 0.2753082E+00 -5.7169 8 Ca++ 0.1746605E-04 0.1757405E-04 0.7043248E+00 14.2251 9 Mg++ 0.1879042E-04 0.1894089E-04 0.4604857E+00 14.2568 10 Fe++ 0.8643882E-09 0.2366306E-08 0.1321496E-03 9.9196 11 Na+ 0.1601700E-03 0.1601859E-03 0.3682601E+01 5.7006 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7152617E-03 -.3741743E-04 -.6778442E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550741E+02 0.1301498E-03 0.0000000E+00 3 Cl- 0.1380005E-03 0.1380005E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2611291E-04 0.2229152E-04 0.3821394E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3824727E-06 0.1459013E-06 -.5283740E-06 0.0000000E+00 7 H4SiO4 0.2119008E-03 0.2864337E-05 0.2090365E-03 0.0000000E+00 8 Ca++ 0.1757377E-04 0.1757377E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3301339E-03 0.1894059E-04 0.3111933E-03 0.0000000E+00 10 Fe++ 0.3128836E-04 0.2366269E-08 0.3128599E-04 0.0000000E+00 11 Na+ 0.1601834E-03 0.1601834E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0290000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7871E-06 -6.104 0.2926E-03 -3.534 0.9314 0.9429E-04 hematite 0.1364E-04 -4.865 0.2178E-02 -2.662 6.934 0.4128E-03 lizardite 0.1037E-03 -3.984 0.2874E-01 -1.541 91.51 0.1104E-01 pyrite 0.1647E-05 -5.783 0.1975E-03 -3.704 0.6289 0.3942E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.7531E-02 0.7531E-02 1.0000 -2.123 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9925E+00 0.9925E+00 1.0000 -0.003 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.031413 g Volume = 0.011589 cm3 Porosity: 98.8543% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0290000 g log = -1.5376 Original solution: 999.9992902 g Original solution / Rock added: 34482.73 (Water/Rock Ratio), log = 4.5376 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9932E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6870E-05 1.0005 0.2147E-06 0.2146E-06 CH4,gas 0.2563E-08 1.0008 0.8010E-10 0.8004E-10 H2,gas 0.8417E-05 1.0000 0.2629E-06 0.2629E-06 H2S,gas 0.1106E-06 0.9998 0.3455E-08 0.3456E-08 S2,gas 0.2153E-27 1.0000 0.6724E-29 0.6724E-29 CO,gas 0.5618E-15 1.0000 0.1755E-16 0.1755E-16 SO3,gas 0.8136E-46 1.0000 0.2541E-47 0.2541E-47 O2,gas 0.6743E-02 1.0000 0.2106E-03 0.2106E-03 SO2,gas 0.2983E-23 1.0000 0.9318E-25 0.9318E-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 0.96938E-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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.48 -7.67 -2.556 0.10462E+05 -6.668 3 CH4,gas 3.97 -7.13 -11.10 -2.774 0.15139E+05 -10.096 4 H2,gas 9.42 1.84 -7.58 -4.332 0.10342E+05 -6.580 5 H2S,gas -6.90 -16.37 -9.46 -4.731 0.12908E+05 -8.462 6 S2,gas -6.24 -36.41 -30.17 -4.642 0.41164E+05 -29.172 7 CO,gas 5.11 -12.64 -17.76 -5.463 0.24224E+05 -16.756 8 SO3,gas 24.88 -23.72 -48.59 -12.149 0.66297E+05 -47.595 9 O2,gas 66.26 -3.68 -69.93 -46.623 0.95411E+05 -68.934 10 SO2,gas 4.15 -21.88 -26.03 -6.942 0.35513E+05 -25.031 11 HCl,gas 7.30 -13.39 -20.69 -10.346 0.28229E+05 -20.691 19 ankerite -0.28 -4.82 -4.54 -0.757 0.61937E+04 22 aragonite 2.03 -0.26 -2.28 -0.762 0.31171E+04 23 brucite 16.44 14.26 -2.18 -0.436 0.29747E+04 24 calcite 1.87 -0.26 -2.13 -0.709 0.28999E+04 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13036E+04 27 chlorite-Al-free 63.75 62.67 -1.07 -0.045 0.14637E+04 29 coesite -3.00 -5.72 -2.72 -0.905 0.37042E+04 31 cristobalite -3.11 -5.72 -2.61 -0.869 0.35554E+04 35 diopside 21.68 17.05 -4.63 -0.463 0.63192E+04 37 dolomite,ordered 3.05 -0.48 -3.53 -0.588 0.48128E+04 55 magnesite 2.40 -0.22 -2.62 -0.875 0.35811E+04 56 magnetite 28.64 27.92 -0.72 -0.059 0.98193E+03 59 magnesioferrite 36.36 32.26 -4.10 -0.335 0.55998E+04 70 pyrrhotite -3.74 -6.45 -2.70 -0.901 0.36872E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.85 -0.680 0.25219E+04 72 quartz -3.75 -5.72 -1.97 -0.656 0.26851E+04 77 siderite -1.76 -4.56 -2.80 -0.935 0.38256E+04 81 talc 23.39 19.90 -3.49 -0.205 0.47638E+04 85 tridymite -3.25 -5.72 -2.46 -0.821 0.33590E+04 88 troilite-low -4.00 -6.45 -2.44 -0.814 0.33311E+04 92 wollastonite 13.43 8.51 -4.92 -0.985 0.67169E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.72 -2.20 -0.734 0.30043E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67023E+04 105 dolomite,disordered 4.07 -0.48 -4.55 -0.758 0.62040E+04 106 ferrous-oxide 13.53 9.92 -3.61 -0.904 0.49316E+04 110 silica-amorphous -2.46 -5.72 -3.26 -1.085 0.44409E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0290000 g New total amount of reactant added: 0.0300000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0300000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2735016E-03 Osmotic coef. = 0.9913 True ionic strength = .2936994E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.31273E-09 -9.5048 0.30127E-09 -9.5210 0.96335E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96320E+00 -0.0163 4 SO4-- 0.22121E-04 -4.6552 0.20095E-04 -4.6969 0.90838E+00 -0.0417 5 HCO3- 0.11120E-04 -4.9539 0.10711E-04 -4.9702 0.96322E+00 -0.0163 6 HS- 0.14885E-06 -6.8272 0.14338E-06 -6.8435 0.96321E+00 -0.0163 7 H4SiO4 0.17922E-05 -5.7466 0.17922E-05 -5.7466 0.10000E+01 0.0000 8 Ca++ 0.17572E-04 -4.7552 0.15960E-04 -4.7970 0.90828E+00 -0.0418 9 Mg++ 0.18897E-04 -4.7236 0.17163E-04 -4.7654 0.90823E+00 -0.0418 10 Fe++ 0.83547E-09 -9.0781 0.75881E-09 -9.1199 0.90824E+00 -0.0418 11 Na+ 0.16017E-03 -3.7954 0.15428E-03 -3.8117 0.96320E+00 -0.0163 12 HSiO3- 0.89155E-06 -6.0499 0.85875E-06 -6.0661 0.96320E+00 -0.0163 13 Ca(HSiO3)+ 0.14529E-09 -9.8378 0.13995E-09 -9.8540 0.96322E+00 -0.0163 14 Mg(HSiO3)+ 0.27785E-09 -9.5562 0.26763E-09 -9.5725 0.96322E+00 -0.0163 15 NaHSiO3,aq 0.89542E-08 -8.0480 0.89542E-08 -8.0480 0.10000E+01 0.0000 16 CH4,aq 0.98264E-13 -13.0076 0.98257E-13 -13.0076 0.99994E+00 0.0000 21 CO,aq 0.16861E-19 -19.7731 0.16861E-19 -19.7731 0.10000E+01 0.0000 22 CO2,aq 0.70686E-08 -8.1507 0.70682E-08 -8.1507 0.99994E+00 0.0000 23 CO3-2 0.18548E-05 -5.7317 0.16848E-05 -5.7734 0.90835E+00 -0.0417 24 CaCO3,aq 0.56939E-07 -7.2446 0.56939E-07 -7.2446 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19722E-08 -8.7051 0.18996E-08 -8.7213 0.96322E+00 -0.0163 26 CaCl+ 0.11213E-08 -8.9503 0.10800E-08 -8.9666 0.96322E+00 -0.0163 27 CaCl2,aq 0.63662E-13 -13.1961 0.63662E-13 -13.1961 0.10000E+01 0.0000 28 CaOH+ 0.80569E-08 -8.0938 0.77606E-08 -8.1101 0.96322E+00 -0.0163 29 CaSO4,aq 0.41277E-07 -7.3843 0.41277E-07 -7.3843 0.10000E+01 0.0000 30 HCl,aq 0.78540E-14 -14.1049 0.78540E-14 -14.1049 0.10000E+01 0.0000 35 FeCl+ 0.72246E-13 -13.1412 0.69589E-13 -13.1575 0.96322E+00 -0.0163 38 FeO,aq 0.33005E-10 -10.4814 0.33005E-10 -10.4814 0.10000E+01 0.0000 39 FeOH+ 0.12723E-08 -8.8954 0.12255E-08 -8.9117 0.96322E+00 -0.0163 40 HFeO2- 0.18073E-09 -9.7430 0.17408E-09 -9.7593 0.96320E+00 -0.0163 41 FeO+ 0.11230E-14 -14.9496 0.10817E-14 -14.9659 0.96322E+00 -0.0163 43 FeO2- 0.13121E-11 -11.8820 0.12638E-11 -11.8983 0.96320E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20676E-09 -9.6845 0.20674E-09 -9.6846 0.99994E+00 0.0000 46 MgCO3,aq 0.27464E-07 -7.5612 0.27464E-07 -7.5612 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20678E-08 -8.6845 0.19918E-08 -8.7008 0.96322E+00 -0.0163 48 MgCl+ 0.17318E-08 -8.7615 0.16681E-08 -8.7778 0.96322E+00 -0.0163 49 MgOH+ 0.12267E-06 -6.9113 0.11816E-06 -6.9275 0.96322E+00 -0.0163 50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.32116E-08 -8.4933 0.32116E-08 -8.4933 0.10000E+01 0.0000 53 OH- 0.35143E-04 -4.4542 0.33850E-04 -4.4704 0.96319E+00 -0.0163 56 H2S,aq 0.41796E-09 -9.3789 0.41793E-09 -9.3789 0.99994E+00 0.0000 57 S2-2 0.15816E-16 -16.8009 0.14366E-16 -16.8427 0.90835E+00 -0.0417 63 SO3-2 0.13992E-14 -14.8541 0.12713E-14 -14.8958 0.90855E+00 -0.0417 64 HSO3- 0.63038E-17 -17.2004 0.60718E-17 -17.2167 0.96320E+00 -0.0163 65 HSO4- 0.59431E-12 -12.2260 0.57246E-12 -12.2423 0.96324E+00 -0.0163 67 S2O3-2 0.57002E-16 -16.2441 0.51778E-16 -16.2859 0.90835E+00 -0.0417 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3127320E-09 -.3811139E-04 -.3841356E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379973E-03 0.1380036E-03 0.4892586E+01 5.6446 4 SO4-- 0.2212142E-04 0.2216264E-04 0.2128955E+01 14.3452 5 HCO3- 0.1111986E-04 0.1307021E-04 0.7974985E+00 4.5509 6 HS- 0.1488525E-06 0.1493219E-06 0.4938318E-02 2.6775 7 H4SiO4 0.1792189E-05 0.2693118E-05 0.2588472E+00 -5.7466 8 Ca++ 0.1757153E-04 0.1768104E-04 0.7086128E+00 14.2451 9 Mg++ 0.1889741E-04 0.1905162E-04 0.4631777E+00 14.2767 10 Fe++ 0.8354721E-09 0.2324428E-08 0.1298109E-03 9.9222 11 Na+ 0.1601742E-03 0.1601898E-03 0.3682690E+01 5.7094 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7403755E-03 -.3811078E-04 -.7022648E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550740E+02 0.1348902E-03 0.0000000E+00 3 Cl- 0.1380014E-03 0.1380014E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2613389E-04 0.2216229E-04 0.3971603E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3956614E-06 0.1493195E-06 -.5449809E-06 0.0000000E+00 7 H4SiO4 0.2192077E-03 0.2693075E-05 0.2165146E-03 0.0000000E+00 8 Ca++ 0.1768076E-04 0.1768076E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3415179E-03 0.1905131E-04 0.3224665E-03 0.0000000E+00 10 Fe++ 0.3236727E-04 0.2324391E-08 0.3236494E-04 0.0000000E+00 11 Na+ 0.1601873E-03 0.1601873E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0300000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7685E-06 -6.114 0.2857E-03 -3.544 0.8779 0.9206E-04 hematite 0.1417E-04 -4.849 0.2263E-02 -2.645 6.956 0.4290E-03 lizardite 0.1075E-03 -3.969 0.2979E-01 -1.526 91.53 0.1144E-01 pyrite 0.1713E-05 -5.766 0.2056E-03 -3.687 0.6317 0.4101E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.7099E-02 0.7099E-02 1.0000 -2.149 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9929E+00 0.9929E+00 1.0000 -0.003 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.032541 g Volume = 0.012005 cm3 Porosity: 98.8137% V(tot) - V(min): 0.99999E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0300000 g log = -1.5229 Original solution: 999.9992902 g Original solution / Rock added: 33333.31 (Water/Rock Ratio), log = 4.5229 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9934E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6714E-05 1.0005 0.2098E-06 0.2097E-06 CH4,gas 0.2631E-08 1.0008 0.8222E-10 0.8216E-10 H2,gas 0.8523E-05 1.0000 0.2662E-06 0.2662E-06 H2S,gas 0.1110E-06 0.9998 0.3465E-08 0.3466E-08 S2,gas 0.2114E-27 1.0000 0.6601E-29 0.6601E-29 CO,gas 0.5559E-15 1.0000 0.1736E-16 0.1736E-16 SO3,gas 0.7771E-46 1.0000 0.2427E-47 0.2427E-47 O2,gas 0.6580E-02 1.0000 0.2055E-03 0.2055E-03 SO2,gas 0.2885E-23 1.0000 0.9008E-25 0.9008E-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 0.96938E-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 -14.49 -7.68 -2.559 0.10475E+05 -6.678 3 CH4,gas 3.97 -7.12 -11.09 -2.771 0.15123E+05 -10.085 4 H2,gas 9.42 1.84 -7.57 -4.328 0.10334E+05 -6.575 5 H2S,gas -6.90 -16.36 -9.46 -4.730 0.12906E+05 -8.460 6 S2,gas -6.24 -36.42 -30.18 -4.643 0.41175E+05 -29.180 7 CO,gas 5.11 -12.65 -17.76 -5.465 0.24230E+05 -16.760 8 SO3,gas 24.88 -23.74 -48.61 -12.154 0.66325E+05 -47.615 9 O2,gas 66.26 -3.69 -69.95 -46.630 0.95425E+05 -68.945 10 SO2,gas 4.15 -21.90 -26.05 -6.945 0.35533E+05 -25.045 11 HCl,gas 7.30 -13.40 -20.70 -10.350 0.28241E+05 -20.700 19 ankerite -0.28 -4.82 -4.54 -0.756 0.61901E+04 22 aragonite 2.03 -0.25 -2.27 -0.758 0.31035E+04 23 brucite 16.44 14.28 -2.16 -0.432 0.29475E+04 24 calcite 1.87 -0.25 -2.12 -0.705 0.28862E+04 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13031E+04 27 chlorite-Al-free 63.75 62.67 -1.07 -0.045 0.14626E+04 29 coesite -3.00 -5.75 -2.74 -0.915 0.37447E+04 31 cristobalite -3.11 -5.75 -2.64 -0.879 0.35959E+04 35 diopside 21.68 17.03 -4.65 -0.465 0.63457E+04 37 dolomite,ordered 3.05 -0.46 -3.51 -0.585 0.47856E+04 55 magnesite 2.40 -0.21 -2.62 -0.872 0.35677E+04 56 magnetite 28.64 27.92 -0.72 -0.059 0.97828E+03 59 magnesioferrite 36.36 32.28 -4.08 -0.333 0.55726E+04 70 pyrrhotite -3.74 -6.44 -2.70 -0.900 0.36817E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.85 -0.679 0.25178E+04 72 quartz -3.75 -5.75 -2.00 -0.666 0.27256E+04 77 siderite -1.76 -4.57 -2.81 -0.937 0.38356E+04 81 talc 23.39 19.84 -3.55 -0.209 0.48442E+04 85 tridymite -3.25 -5.75 -2.49 -0.831 0.33995E+04 88 troilite-low -4.00 -6.44 -2.44 -0.813 0.33256E+04 92 wollastonite 13.43 8.50 -4.93 -0.987 0.67300E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.75 -2.23 -0.744 0.30448E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67023E+04 105 dolomite,disordered 4.07 -0.46 -4.53 -0.755 0.61769E+04 106 ferrous-oxide 13.53 9.92 -3.61 -0.903 0.49279E+04 110 silica-amorphous -2.46 -5.75 -3.28 -1.095 0.44814E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0300000 g New total amount of reactant added: 0.0310000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0310000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2737000E-03 Osmotic coef. = 0.9913 True ionic strength = .2942737E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.30649E-09 -9.5136 0.29525E-09 -9.5298 0.96333E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96319E+00 -0.0163 4 SO4-- 0.21992E-04 -4.6577 0.19975E-04 -4.6995 0.90831E+00 -0.0418 5 HCO3- 0.11086E-04 -4.9552 0.10678E-04 -4.9715 0.96320E+00 -0.0163 6 HS- 0.15236E-06 -6.8171 0.14675E-06 -6.8334 0.96319E+00 -0.0163 7 H4SiO4 0.16723E-05 -5.7767 0.16723E-05 -5.7767 0.10000E+01 0.0000 8 Ca++ 0.17677E-04 -4.7526 0.16054E-04 -4.7944 0.90821E+00 -0.0418 9 Mg++ 0.19013E-04 -4.7209 0.17267E-04 -4.7628 0.90816E+00 -0.0418 10 Fe++ 0.80743E-09 -9.0929 0.73329E-09 -9.1347 0.90817E+00 -0.0418 11 Na+ 0.16018E-03 -3.7954 0.15428E-03 -3.8117 0.96318E+00 -0.0163 12 HSiO3- 0.84890E-06 -6.0711 0.81765E-06 -6.0874 0.96319E+00 -0.0163 13 Ca(HSiO3)+ 0.13916E-09 -9.8565 0.13404E-09 -9.8728 0.96321E+00 -0.0163 14 Mg(HSiO3)+ 0.26616E-09 -9.5749 0.25637E-09 -9.5911 0.96321E+00 -0.0163 15 NaHSiO3,aq 0.85258E-08 -8.0693 0.85258E-08 -8.0693 0.10000E+01 0.0000 16 CH4,aq 0.10087E-12 -12.9962 0.10086E-12 -12.9963 0.99994E+00 0.0000 21 CO,aq 0.16678E-19 -19.7779 0.16678E-19 -19.7779 0.10000E+01 0.0000 22 CO2,aq 0.69060E-08 -8.1608 0.69056E-08 -8.1608 0.99994E+00 0.0000 23 CO3-2 0.18870E-05 -5.7242 0.17139E-05 -5.7660 0.90829E+00 -0.0418 24 CaCO3,aq 0.58265E-07 -7.2346 0.58265E-07 -7.2346 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19778E-08 -8.7038 0.19050E-08 -8.7201 0.96321E+00 -0.0163 26 CaCl+ 0.11279E-08 -8.9477 0.10864E-08 -8.9640 0.96321E+00 -0.0163 27 CaCl2,aq 0.64038E-13 -13.1936 0.64038E-13 -13.1936 0.10000E+01 0.0000 28 CaOH+ 0.82701E-08 -8.0825 0.79658E-08 -8.0988 0.96321E+00 -0.0163 29 CaSO4,aq 0.41275E-07 -7.3843 0.41275E-07 -7.3843 0.10000E+01 0.0000 30 HCl,aq 0.76968E-14 -14.1137 0.76968E-14 -14.1137 0.10000E+01 0.0000 35 FeCl+ 0.69816E-13 -13.1560 0.67247E-13 -13.1723 0.96321E+00 -0.0163 38 FeO,aq 0.33210E-10 -10.4787 0.33210E-10 -10.4787 0.10000E+01 0.0000 39 FeOH+ 0.12546E-08 -8.9015 0.12085E-08 -8.9178 0.96321E+00 -0.0163 40 HFeO2- 0.18556E-09 -9.7315 0.17873E-09 -9.7478 0.96319E+00 -0.0163 41 FeO+ 0.11005E-14 -14.9584 0.10601E-14 -14.9747 0.96321E+00 -0.0163 43 FeO2- 0.13389E-11 -11.8733 0.12896E-11 -11.8895 0.96319E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20933E-09 -9.6792 0.20931E-09 -9.6792 0.99994E+00 0.0000 46 MgCO3,aq 0.28107E-07 -7.5512 0.28107E-07 -7.5512 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20740E-08 -8.6832 0.19977E-08 -8.6995 0.96321E+00 -0.0163 48 MgCl+ 0.17423E-08 -8.7589 0.16782E-08 -8.7752 0.96321E+00 -0.0163 49 MgOH+ 0.12593E-06 -6.8999 0.12130E-06 -6.9161 0.96321E+00 -0.0163 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.32771E-08 -8.4845 0.32771E-08 -8.4845 0.10000E+01 0.0000 53 OH- 0.35861E-04 -4.4454 0.34540E-04 -4.4617 0.96318E+00 -0.0163 56 H2S,aq 0.41925E-09 -9.3775 0.41922E-09 -9.3776 0.99994E+00 0.0000 57 S2-2 0.16367E-16 -16.7860 0.14866E-16 -16.8278 0.90829E+00 -0.0418 63 SO3-2 0.14083E-14 -14.8513 0.12794E-14 -14.8930 0.90848E+00 -0.0417 64 HSO3- 0.62175E-17 -17.2064 0.59887E-17 -17.2227 0.96319E+00 -0.0163 65 HSO4- 0.57898E-12 -12.2373 0.55768E-12 -12.2536 0.96322E+00 -0.0163 67 S2O3-2 0.56844E-16 -16.2453 0.51630E-16 -16.2871 0.90829E+00 -0.0418 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3064853E-09 -.3882374E-04 -.3913156E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999871E+06 0.0000 3 Cl- 0.1379982E-03 0.1380045E-03 0.4892619E+01 5.6534 4 SO4-- 0.2199175E-04 0.2203298E-04 0.2116499E+01 14.3601 5 HCO3- 0.1108588E-04 0.1307021E-04 0.7974986E+00 4.5583 6 HS- 0.1523621E-06 0.1528334E-06 0.5054448E-02 2.6964 7 H4SiO4 0.1672312E-05 0.2530147E-05 0.2431834E+00 -5.7767 8 Ca++ 0.1767698E-04 0.1778804E-04 0.7129009E+00 14.2652 9 Mg++ 0.1901333E-04 0.1917145E-04 0.4660909E+00 14.2969 10 Fe++ 0.8074332E-09 0.2283766E-08 0.1275401E-03 9.9249 11 Na+ 0.1601785E-03 0.1601937E-03 0.3682780E+01 5.7181 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7654894E-03 -.3882312E-04 -.7266663E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550739E+02 0.1396294E-03 0.0000000E+00 3 Cl- 0.1380023E-03 0.1380023E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2615487E-04 0.2203262E-04 0.4122252E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4088501E-06 0.1528309E-06 -.5616810E-06 0.0000000E+00 7 H4SiO4 0.2265146E-03 0.2530107E-05 0.2239845E-03 0.0000000E+00 8 Ca++ 0.1778775E-04 0.1778775E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3529018E-03 0.1917114E-04 0.3337306E-03 0.0000000E+00 10 Fe++ 0.3344618E-04 0.2283730E-08 0.3344389E-04 0.0000000E+00 11 Na+ 0.1601911E-03 0.1601911E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0310000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7487E-06 -6.126 0.2783E-03 -3.555 0.8267 0.8969E-04 hematite 0.1471E-04 -4.832 0.2349E-02 -2.629 6.977 0.4452E-03 lizardite 0.1112E-03 -3.954 0.3083E-01 -1.511 91.56 0.1184E-01 pyrite 0.1780E-05 -5.750 0.2136E-03 -3.670 0.6344 0.4262E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.6685E-02 0.6685E-02 1.0000 -2.175 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9933E+00 0.9933E+00 1.0000 -0.003 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.033667 g Volume = 0.012420 cm3 Porosity: 98.7732% V(tot) - V(min): 0.99998E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0310000 g log = -1.5086 Original solution: 999.9992902 g Original solution / Rock added: 32258.04 (Water/Rock Ratio), log = 4.5086 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9936E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6560E-05 1.0005 0.2049E-06 0.2048E-06 CH4,gas 0.2701E-08 1.0008 0.8440E-10 0.8434E-10 H2,gas 0.8630E-05 1.0000 0.2695E-06 0.2695E-06 H2S,gas 0.1114E-06 0.9998 0.3476E-08 0.3477E-08 S2,gas 0.2075E-27 1.0000 0.6480E-29 0.6480E-29 CO,gas 0.5499E-15 1.0000 0.1717E-16 0.1717E-16 SO3,gas 0.7420E-46 1.0000 0.2317E-47 0.2317E-47 O2,gas 0.6420E-02 1.0000 0.2005E-03 0.2005E-03 SO2,gas 0.2789E-23 1.0000 0.8707E-25 0.8707E-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 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.50 -7.69 -2.563 0.10489E+05 -6.688 3 CH4,gas 3.97 -7.11 -11.07 -2.768 0.15108E+05 -10.074 4 H2,gas 9.42 1.85 -7.57 -4.325 0.10327E+05 -6.569 5 H2S,gas -6.90 -16.36 -9.46 -4.729 0.12905E+05 -8.459 6 S2,gas -6.24 -36.42 -30.19 -4.644 0.41186E+05 -29.188 7 CO,gas 5.11 -12.65 -17.77 -5.466 0.24237E+05 -16.765 8 SO3,gas 24.88 -23.76 -48.64 -12.159 0.66352E+05 -47.635 9 O2,gas 66.26 -3.70 -69.96 -46.637 0.95440E+05 -68.956 10 SO2,gas 4.15 -21.91 -26.06 -6.949 0.35553E+05 -25.060 11 HCl,gas 7.30 -13.41 -20.71 -10.354 0.28253E+05 -20.709 19 ankerite -0.28 -4.81 -4.53 -0.756 0.61866E+04 22 aragonite 2.03 -0.24 -2.26 -0.755 0.30898E+04 23 brucite 16.44 14.30 -2.14 -0.428 0.29200E+04 24 calcite 1.87 -0.24 -2.11 -0.702 0.28726E+04 25 chrysotile 32.29 31.34 -0.95 -0.080 0.13026E+04 27 chlorite-Al-free 63.75 62.67 -1.07 -0.045 0.14616E+04 29 coesite -3.00 -5.78 -2.77 -0.925 0.37858E+04 31 cristobalite -3.11 -5.78 -2.67 -0.889 0.36369E+04 35 diopside 21.68 17.01 -4.67 -0.467 0.63728E+04 37 dolomite,ordered 3.05 -0.44 -3.49 -0.581 0.47583E+04 55 magnesite 2.40 -0.20 -2.60 -0.868 0.35539E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.97462E+03 59 magnesioferrite 36.36 32.30 -4.06 -0.332 0.55451E+04 70 pyrrhotite -3.74 -6.44 -2.69 -0.898 0.36762E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.84 -0.678 0.25137E+04 72 quartz -3.75 -5.78 -2.03 -0.676 0.27666E+04 77 siderite -1.76 -4.58 -2.82 -0.940 0.38458E+04 81 talc 23.39 19.78 -3.61 -0.212 0.49258E+04 85 tridymite -3.25 -5.78 -2.52 -0.841 0.34405E+04 88 troilite-low -4.00 -6.44 -2.43 -0.811 0.33201E+04 92 wollastonite 13.43 8.49 -4.94 -0.989 0.67436E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.78 -2.26 -0.754 0.30858E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67023E+04 105 dolomite,disordered 4.07 -0.44 -4.51 -0.751 0.61495E+04 106 ferrous-oxide 13.53 9.92 -3.61 -0.902 0.49243E+04 110 silica-amorphous -2.46 -5.78 -3.31 -1.105 0.45224E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0310000 g New total amount of reactant added: 0.0320000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0320000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2739163E-03 Osmotic coef. = 0.9913 True ionic strength = .2948755E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.30034E-09 -9.5224 0.28932E-09 -9.5386 0.96331E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96317E+00 -0.0163 4 SO4-- 0.21862E-04 -4.6603 0.19856E-04 -4.7021 0.90824E+00 -0.0418 5 HCO3- 0.11051E-04 -4.9566 0.10644E-04 -4.9729 0.96318E+00 -0.0163 6 HS- 0.15597E-06 -6.8070 0.15022E-06 -6.8233 0.96317E+00 -0.0163 7 H4SiO4 0.15591E-05 -5.8071 0.15591E-05 -5.8071 0.10000E+01 0.0000 8 Ca++ 0.17782E-04 -4.7500 0.16149E-04 -4.7919 0.90814E+00 -0.0418 9 Mg++ 0.19138E-04 -4.7181 0.17379E-04 -4.7600 0.90809E+00 -0.0419 10 Fe++ 0.78026E-09 -9.1078 0.70855E-09 -9.1496 0.90810E+00 -0.0419 11 Na+ 0.16018E-03 -3.7954 0.15428E-03 -3.8117 0.96316E+00 -0.0163 12 HSiO3- 0.80765E-06 -6.0928 0.77790E-06 -6.1091 0.96317E+00 -0.0163 13 Ca(HSiO3)+ 0.13318E-09 -9.8756 0.12827E-09 -9.8919 0.96319E+00 -0.0163 14 Mg(HSiO3)+ 0.25487E-09 -9.5937 0.24549E-09 -9.6100 0.96319E+00 -0.0163 15 NaHSiO3,aq 0.81114E-08 -8.0909 0.81114E-08 -8.0909 0.10000E+01 0.0000 16 CH4,aq 0.10355E-12 -12.9849 0.10354E-12 -12.9849 0.99994E+00 0.0000 21 CO,aq 0.16495E-19 -19.7826 0.16495E-19 -19.7826 0.10000E+01 0.0000 22 CO2,aq 0.67462E-08 -8.1709 0.67458E-08 -8.1710 0.99994E+00 0.0000 23 CO3-2 0.19197E-05 -5.7168 0.17435E-05 -5.7586 0.90821E+00 -0.0418 24 CaCO3,aq 0.59619E-07 -7.2246 0.59619E-07 -7.2246 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19832E-08 -8.7026 0.19102E-08 -8.7189 0.96319E+00 -0.0163 26 CaCl+ 0.11346E-08 -8.9452 0.10928E-08 -8.9615 0.96319E+00 -0.0163 27 CaCl2,aq 0.64413E-13 -13.1910 0.64413E-13 -13.1910 0.10000E+01 0.0000 28 CaOH+ 0.84892E-08 -8.0711 0.81767E-08 -8.0874 0.96319E+00 -0.0163 29 CaSO4,aq 0.41270E-07 -7.3844 0.41270E-07 -7.3844 0.10000E+01 0.0000 30 HCl,aq 0.75424E-14 -14.1225 0.75424E-14 -14.1225 0.10000E+01 0.0000 35 FeCl+ 0.67462E-13 -13.1709 0.64978E-13 -13.1872 0.96319E+00 -0.0163 38 FeO,aq 0.33417E-10 -10.4760 0.33417E-10 -10.4760 0.10000E+01 0.0000 39 FeOH+ 0.12371E-08 -8.9076 0.11916E-08 -8.9239 0.96319E+00 -0.0163 40 HFeO2- 0.19054E-09 -9.7200 0.18352E-09 -9.7363 0.96317E+00 -0.0163 41 FeO+ 0.10785E-14 -14.9672 0.10388E-14 -14.9835 0.96319E+00 -0.0163 43 FeO2- 0.13663E-11 -11.8645 0.13160E-11 -11.8807 0.96317E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21194E-09 -9.6738 0.21193E-09 -9.6738 0.99994E+00 0.0000 46 MgCO3,aq 0.28778E-07 -7.5409 0.28778E-07 -7.5409 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20810E-08 -8.6817 0.20043E-08 -8.6980 0.96319E+00 -0.0163 48 MgCl+ 0.17536E-08 -8.7561 0.16891E-08 -8.7724 0.96319E+00 -0.0163 49 MgOH+ 0.12935E-06 -6.8882 0.12458E-06 -6.9045 0.96319E+00 -0.0163 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.33442E-08 -8.4757 0.33442E-08 -8.4757 0.10000E+01 0.0000 53 OH- 0.36595E-04 -4.4366 0.35247E-04 -4.4529 0.96316E+00 -0.0163 56 H2S,aq 0.42055E-09 -9.3762 0.42053E-09 -9.3762 0.99994E+00 0.0000 57 S2-2 0.16940E-16 -16.7711 0.15385E-16 -16.8129 0.90821E+00 -0.0418 63 SO3-2 0.14175E-14 -14.8485 0.12876E-14 -14.8902 0.90841E+00 -0.0417 64 HSO3- 0.61321E-17 -17.2124 0.59062E-17 -17.2287 0.96317E+00 -0.0163 65 HSO4- 0.56398E-12 -12.2487 0.54323E-12 -12.2650 0.96320E+00 -0.0163 67 S2O3-2 0.56683E-16 -16.2465 0.51480E-16 -16.2884 0.90821E+00 -0.0418 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3003441E-09 -.3955535E-04 -.3986897E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999871E+06 0.0000 3 Cl- 0.1379991E-03 0.1380054E-03 0.4892652E+01 5.6622 4 SO4-- 0.2186172E-04 0.2190294E-04 0.2104008E+01 14.3751 5 HCO3- 0.1105128E-04 0.1307021E-04 0.7974987E+00 4.5657 6 HS- 0.1559665E-06 0.1564398E-06 0.5173719E-02 2.7153 7 H4SiO4 0.1559099E-05 0.2375247E-05 0.2282953E+00 -5.8071 8 Ca++ 0.1778240E-04 0.1789503E-04 0.7171890E+00 14.2854 9 Mg++ 0.1913836E-04 0.1930058E-04 0.4692304E+00 14.3173 10 Fe++ 0.7802558E-09 0.2244313E-08 0.1253367E-03 9.9276 11 Na+ 0.1601827E-03 0.1601976E-03 0.3682870E+01 5.7269 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7906032E-03 -.3955471E-04 -.7510485E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550739E+02 0.1443671E-03 0.0000000E+00 3 Cl- 0.1380032E-03 0.1380032E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2617585E-04 0.2190259E-04 0.4273268E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4220388E-06 0.1564373E-06 -.5784761E-06 0.0000000E+00 7 H4SiO4 0.2338216E-03 0.2375209E-05 0.2314464E-03 0.0000000E+00 8 Ca++ 0.1789474E-04 0.1789474E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3642857E-03 0.1930027E-04 0.3449854E-03 0.0000000E+00 10 Fe++ 0.3452509E-04 0.2244276E-08 0.3452284E-04 0.0000000E+00 11 Na+ 0.1601950E-03 0.1601950E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0320000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7280E-06 -6.138 0.2706E-03 -3.568 0.7778 0.8722E-04 hematite 0.1525E-04 -4.817 0.2435E-02 -2.614 6.998 0.4615E-03 lizardite 0.1150E-03 -3.939 0.3187E-01 -1.497 91.59 0.1224E-01 pyrite 0.1847E-05 -5.733 0.2217E-03 -3.654 0.6371 0.4422E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.6291E-02 0.6291E-02 1.0000 -2.201 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9937E+00 0.9937E+00 1.0000 -0.003 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.034793 g Volume = 0.012835 cm3 Porosity: 98.7327% V(tot) - V(min): 0.99997E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0320000 g log = -1.4949 Original solution: 999.9992902 g Original solution / Rock added: 31249.98 (Water/Rock Ratio), log = 4.4948 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9937E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6410E-05 1.0005 0.2002E-06 0.2001E-06 CH4,gas 0.2773E-08 1.0008 0.8664E-10 0.8658E-10 H2,gas 0.8739E-05 1.0000 0.2728E-06 0.2728E-06 H2S,gas 0.1117E-06 0.9998 0.3487E-08 0.3488E-08 S2,gas 0.2037E-27 1.0000 0.6361E-29 0.6361E-29 CO,gas 0.5440E-15 1.0000 0.1698E-16 0.1698E-16 SO3,gas 0.7084E-46 1.0000 0.2212E-47 0.2212E-47 O2,gas 0.6264E-02 1.0000 0.1956E-03 0.1956E-03 SO2,gas 0.2695E-23 1.0000 0.8415E-25 0.8415E-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 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.51 -7.70 -2.566 0.10503E+05 -6.699 3 CH4,gas 3.97 -7.09 -11.06 -2.766 0.15092E+05 -10.062 4 H2,gas 9.42 1.85 -7.56 -4.322 0.10320E+05 -6.564 5 H2S,gas -6.90 -16.36 -9.46 -4.729 0.12903E+05 -8.458 6 S2,gas -6.24 -36.43 -30.20 -4.646 0.41197E+05 -29.196 7 CO,gas 5.11 -12.66 -17.77 -5.468 0.24243E+05 -16.770 8 SO3,gas 24.88 -23.78 -48.66 -12.164 0.66380E+05 -47.655 9 O2,gas 66.26 -3.71 -69.97 -46.644 0.95455E+05 -68.967 10 SO2,gas 4.15 -21.92 -26.07 -6.953 0.35574E+05 -25.075 11 HCl,gas 7.30 -13.42 -20.72 -10.359 0.28265E+05 -20.718 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61832E+04 22 aragonite 2.03 -0.23 -2.25 -0.752 0.30762E+04 23 brucite 16.44 14.32 -2.12 -0.424 0.28921E+04 24 calcite 1.87 -0.23 -2.10 -0.699 0.28589E+04 25 chrysotile 32.29 31.34 -0.95 -0.080 0.13021E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.045 0.14607E+04 29 coesite -3.00 -5.81 -2.81 -0.935 0.38273E+04 31 cristobalite -3.11 -5.81 -2.70 -0.899 0.36785E+04 35 diopside 21.68 16.99 -4.69 -0.469 0.64005E+04 37 dolomite,ordered 3.05 -0.42 -3.47 -0.578 0.47307E+04 55 magnesite 2.40 -0.19 -2.59 -0.865 0.35400E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.97095E+03 59 magnesioferrite 36.36 32.32 -4.04 -0.330 0.55173E+04 70 pyrrhotite -3.74 -6.43 -2.69 -0.897 0.36707E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.84 -0.677 0.25096E+04 72 quartz -3.75 -5.81 -2.06 -0.686 0.28081E+04 77 siderite -1.76 -4.58 -2.83 -0.942 0.38560E+04 81 talc 23.39 19.72 -3.67 -0.216 0.50084E+04 85 tridymite -3.25 -5.81 -2.55 -0.851 0.34820E+04 88 troilite-low -4.00 -6.43 -2.43 -0.810 0.33146E+04 92 wollastonite 13.43 8.48 -4.95 -0.991 0.67577E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.81 -2.29 -0.764 0.31274E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67024E+04 105 dolomite,disordered 4.07 -0.42 -4.49 -0.748 0.61220E+04 106 ferrous-oxide 13.53 9.93 -3.61 -0.902 0.49206E+04 110 silica-amorphous -2.46 -5.81 -3.35 -1.115 0.45639E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0320000 g New total amount of reactant added: 0.0330000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0330000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2741510E-03 Osmotic coef. = 0.9913 True ionic strength = .2955056E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29431E-09 -9.5312 0.28350E-09 -9.5474 0.96329E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13291E-03 -3.8764 0.96315E+00 -0.0163 4 SO4-- 0.21731E-04 -4.6629 0.19736E-04 -4.7047 0.90817E+00 -0.0418 5 HCO3- 0.11016E-04 -4.9580 0.10610E-04 -4.9743 0.96316E+00 -0.0163 6 HS- 0.15967E-06 -6.7968 0.15378E-06 -6.8131 0.96315E+00 -0.0163 7 H4SiO4 0.14523E-05 -5.8379 0.14523E-05 -5.8379 0.10000E+01 0.0000 8 Ca++ 0.17888E-04 -4.7474 0.16243E-04 -4.7893 0.90807E+00 -0.0419 9 Mg++ 0.19273E-04 -4.7151 0.17500E-04 -4.7570 0.90801E+00 -0.0419 10 Fe++ 0.75392E-09 -9.1227 0.68458E-09 -9.1646 0.90802E+00 -0.0419 11 Na+ 0.16019E-03 -3.7954 0.15428E-03 -3.8117 0.96314E+00 -0.0163 12 HSiO3- 0.76779E-06 -6.1148 0.73950E-06 -6.1311 0.96315E+00 -0.0163 13 Ca(HSiO3)+ 0.12735E-09 -9.8950 0.12265E-09 -9.9113 0.96317E+00 -0.0163 14 Mg(HSiO3)+ 0.24397E-09 -9.6127 0.23499E-09 -9.6290 0.96317E+00 -0.0163 15 NaHSiO3,aq 0.77110E-08 -8.1129 0.77110E-08 -8.1129 0.10000E+01 0.0000 16 CH4,aq 0.10631E-12 -12.9734 0.10630E-12 -12.9735 0.99994E+00 0.0000 21 CO,aq 0.16314E-19 -19.7874 0.16314E-19 -19.7874 0.10000E+01 0.0000 22 CO2,aq 0.65893E-08 -8.1812 0.65889E-08 -8.1812 0.99994E+00 0.0000 23 CO3-2 0.19530E-05 -5.7093 0.17736E-05 -5.7511 0.90814E+00 -0.0418 24 CaCO3,aq 0.61003E-07 -7.2147 0.61003E-07 -7.2147 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19885E-08 -8.7015 0.19152E-08 -8.7178 0.96317E+00 -0.0163 26 CaCl+ 0.11412E-08 -8.9426 0.10992E-08 -8.9589 0.96317E+00 -0.0163 27 CaCl2,aq 0.64788E-13 -13.1885 0.64788E-13 -13.1885 0.10000E+01 0.0000 28 CaOH+ 0.87143E-08 -8.0598 0.83933E-08 -8.0761 0.96317E+00 -0.0163 29 CaSO4,aq 0.41260E-07 -7.3845 0.41260E-07 -7.3845 0.10000E+01 0.0000 30 HCl,aq 0.73906E-14 -14.1313 0.73906E-14 -14.1313 0.10000E+01 0.0000 35 FeCl+ 0.65180E-13 -13.1859 0.62779E-13 -13.2022 0.96317E+00 -0.0163 38 FeO,aq 0.33625E-10 -10.4733 0.33625E-10 -10.4733 0.10000E+01 0.0000 39 FeOH+ 0.12199E-08 -8.9137 0.11749E-08 -8.9300 0.96317E+00 -0.0163 40 HFeO2- 0.19567E-09 -9.7085 0.18846E-09 -9.7248 0.96315E+00 -0.0163 41 FeO+ 0.10568E-14 -14.9760 0.10179E-14 -14.9923 0.96317E+00 -0.0163 43 FeO2- 0.13944E-11 -11.8556 0.13430E-11 -11.8719 0.96315E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21460E-09 -9.6684 0.21458E-09 -9.6684 0.99994E+00 0.0000 46 MgCO3,aq 0.29477E-07 -7.5305 0.29477E-07 -7.5305 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20887E-08 -8.6801 0.20118E-08 -8.6964 0.96317E+00 -0.0163 48 MgCl+ 0.17658E-08 -8.7531 0.17008E-08 -8.7694 0.96317E+00 -0.0163 49 MgOH+ 0.13292E-06 -6.8764 0.12802E-06 -6.8927 0.96317E+00 -0.0163 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.34129E-08 -8.4669 0.34129E-08 -8.4669 0.10000E+01 0.0000 53 OH- 0.37347E-04 -4.4277 0.35971E-04 -4.4441 0.96314E+00 -0.0163 56 H2S,aq 0.42186E-09 -9.3748 0.42184E-09 -9.3749 0.99994E+00 0.0000 57 S2-2 0.17535E-16 -16.7561 0.15924E-16 -16.7980 0.90814E+00 -0.0418 63 SO3-2 0.14267E-14 -14.8457 0.12959E-14 -14.8874 0.90834E+00 -0.0418 64 HSO3- 0.60474E-17 -17.2184 0.58245E-17 -17.2347 0.96315E+00 -0.0163 65 HSO4- 0.54931E-12 -12.2602 0.52908E-12 -12.2765 0.96318E+00 -0.0163 67 S2O3-2 0.56521E-16 -16.2478 0.51329E-16 -16.2896 0.90814E+00 -0.0418 Charge balance for all species = 0.2996E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2943090E-09 -.4030642E-04 -.4062599E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380000E-03 0.1380064E-03 0.4892685E+01 5.6710 4 SO4-- 0.2173140E-04 0.2177261E-04 0.2091488E+01 14.3901 5 HCO3- 0.1101606E-04 0.1307021E-04 0.7974989E+00 4.5732 6 HS- 0.1596676E-06 0.1601428E-06 0.5296184E-02 2.7344 7 H4SiO4 0.1452318E-05 0.2228193E-05 0.2141613E+00 -5.8379 8 Ca++ 0.1788779E-04 0.1800203E-04 0.7214770E+00 14.3056 9 Mg++ 0.1927269E-04 0.1943919E-04 0.4726003E+00 14.3379 10 Fe++ 0.7539246E-09 0.2206058E-08 0.1232004E-03 9.9303 11 Na+ 0.1601870E-03 0.1602015E-03 0.3682959E+01 5.7358 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8157171E-03 -.4030576E-04 -.7754113E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550738E+02 0.1491030E-03 0.0000000E+00 3 Cl- 0.1380041E-03 0.1380041E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2619684E-04 0.2177225E-04 0.4424582E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4352275E-06 0.1601402E-06 -.5953677E-06 0.0000000E+00 7 H4SiO4 0.2411285E-03 0.2228157E-05 0.2389003E-03 0.0000000E+00 8 Ca++ 0.1800173E-04 0.1800173E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3756696E-03 0.1943887E-04 0.3562308E-03 0.0000000E+00 10 Fe++ 0.3560400E-04 0.2206022E-08 0.3560179E-04 0.0000000E+00 11 Na+ 0.1601989E-03 0.1601989E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1355E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0330000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.7066E-06 -6.151 0.2627E-03 -3.581 0.7313 0.8465E-04 hematite 0.1578E-04 -4.802 0.2521E-02 -2.598 7.018 0.4778E-03 lizardite 0.1187E-03 -3.925 0.3290E-01 -1.483 91.61 0.1264E-01 pyrite 0.1915E-05 -5.718 0.2297E-03 -3.639 0.6396 0.4583E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.5915E-02 0.5915E-02 1.0000 -2.228 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9941E+00 0.9941E+00 1.0000 -0.003 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.035918 g Volume = 0.013249 cm3 Porosity: 98.6923% V(tot) - V(min): 0.99995E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0330000 g log = -1.4815 Original solution: 999.9992902 g Original solution / Rock added: 30303.01 (Water/Rock Ratio), log = 4.4815 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9939E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6261E-05 1.0005 0.1955E-06 0.1954E-06 CH4,gas 0.2847E-08 1.0008 0.8895E-10 0.8888E-10 H2,gas 0.8850E-05 1.0000 0.2763E-06 0.2763E-06 H2S,gas 0.1121E-06 0.9998 0.3498E-08 0.3499E-08 S2,gas 0.2000E-27 1.0000 0.6243E-29 0.6243E-29 CO,gas 0.5381E-15 1.0000 0.1680E-16 0.1680E-16 SO3,gas 0.6762E-46 1.0000 0.2111E-47 0.2111E-47 O2,gas 0.6111E-02 1.0000 0.1907E-03 0.1907E-03 SO2,gas 0.2605E-23 1.0000 0.8132E-25 0.8132E-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 -0.96938E-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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.52 -7.71 -2.570 0.10517E+05 -6.709 3 CH4,gas 3.97 -7.08 -11.05 -2.763 0.15077E+05 -10.051 4 H2,gas 9.42 1.86 -7.56 -4.319 0.10312E+05 -6.559 5 H2S,gas -6.90 -16.36 -9.46 -4.728 0.12901E+05 -8.456 6 S2,gas -6.24 -36.44 -30.20 -4.647 0.41208E+05 -29.205 7 CO,gas 5.11 -12.66 -17.77 -5.469 0.24250E+05 -16.775 8 SO3,gas 24.88 -23.80 -48.68 -12.169 0.66407E+05 -47.676 9 O2,gas 66.26 -3.72 -69.98 -46.652 0.95469E+05 -68.978 10 SO2,gas 4.15 -21.94 -26.09 -6.957 0.35594E+05 -25.090 11 HCl,gas 7.30 -13.42 -20.73 -10.363 0.28277E+05 -20.727 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61798E+04 22 aragonite 2.03 -0.22 -2.24 -0.748 0.30626E+04 23 brucite 16.44 14.34 -2.10 -0.420 0.28640E+04 24 calcite 1.87 -0.22 -2.09 -0.695 0.28453E+04 25 chrysotile 32.29 31.34 -0.95 -0.080 0.13017E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.045 0.14598E+04 29 coesite -3.00 -5.84 -2.84 -0.945 0.38693E+04 31 cristobalite -3.11 -5.84 -2.73 -0.909 0.37205E+04 35 diopside 21.68 16.97 -4.71 -0.471 0.64289E+04 37 dolomite,ordered 3.05 -0.40 -3.45 -0.575 0.47029E+04 55 magnesite 2.40 -0.18 -2.58 -0.861 0.35257E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.96726E+03 59 magnesioferrite 36.36 32.34 -4.02 -0.328 0.54891E+04 70 pyrrhotite -3.74 -6.43 -2.69 -0.896 0.36652E+04 71 pyrrhotiteFe0.875 -6.07 -7.90 -1.84 -0.675 0.25054E+04 72 quartz -3.75 -5.84 -2.09 -0.696 0.28502E+04 77 siderite -1.76 -4.59 -2.83 -0.945 0.38662E+04 81 talc 23.39 19.66 -3.73 -0.220 0.50920E+04 85 tridymite -3.25 -5.84 -2.58 -0.861 0.35241E+04 88 troilite-low -4.00 -6.43 -2.43 -0.809 0.33091E+04 92 wollastonite 13.43 8.47 -4.96 -0.993 0.67722E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.84 -2.32 -0.774 0.31694E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67026E+04 105 dolomite,disordered 4.07 -0.40 -4.47 -0.744 0.60941E+04 106 ferrous-oxide 13.53 9.93 -3.60 -0.901 0.49169E+04 110 silica-amorphous -2.46 -5.84 -3.38 -1.125 0.46059E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0330000 g New total amount of reactant added: 0.0340000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3002E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0340000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2744046E-03 Osmotic coef. = 0.9913 True ionic strength = .2961644E-03 Chg. balance for total moles = 0.3002E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.28838E-09 -9.5400 0.27779E-09 -9.5563 0.96327E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13291E-03 -3.8764 0.96313E+00 -0.0163 4 SO4-- 0.21601E-04 -4.6655 0.19616E-04 -4.7074 0.90809E+00 -0.0419 5 HCO3- 0.10980E-04 -4.9594 0.10576E-04 -4.9757 0.96314E+00 -0.0163 6 HS- 0.16347E-06 -6.7866 0.15744E-06 -6.8029 0.96313E+00 -0.0163 7 H4SiO4 0.13517E-05 -5.8691 0.13517E-05 -5.8691 0.10000E+01 0.0000 8 Ca++ 0.17993E-04 -4.7449 0.16338E-04 -4.7868 0.90799E+00 -0.0419 9 Mg++ 0.19416E-04 -4.7118 0.17629E-04 -4.7538 0.90793E+00 -0.0419 10 Fe++ 0.72842E-09 -9.1376 0.66137E-09 -9.1796 0.90795E+00 -0.0419 11 Na+ 0.16019E-03 -3.7954 0.15428E-03 -3.8117 0.96312E+00 -0.0163 12 HSiO3- 0.72934E-06 -6.1371 0.70245E-06 -6.1534 0.96313E+00 -0.0163 13 Ca(HSiO3)+ 0.12167E-09 -9.9148 0.11719E-09 -9.9311 0.96315E+00 -0.0163 14 Mg(HSiO3)+ 0.23346E-09 -9.6318 0.22486E-09 -9.6481 0.96315E+00 -0.0163 15 NaHSiO3,aq 0.73247E-08 -8.1352 0.73247E-08 -8.1352 0.10000E+01 0.0000 16 CH4,aq 0.10914E-12 -12.9620 0.10913E-12 -12.9620 0.99994E+00 0.0000 21 CO,aq 0.16133E-19 -19.7923 0.16133E-19 -19.7923 0.10000E+01 0.0000 22 CO2,aq 0.64353E-08 -8.1914 0.64349E-08 -8.1915 0.99994E+00 0.0000 23 CO3-2 0.19868E-05 -5.7018 0.18042E-05 -5.7437 0.90806E+00 -0.0419 24 CaCO3,aq 0.62414E-07 -7.2047 0.62414E-07 -7.2047 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19935E-08 -8.7004 0.19200E-08 -8.7167 0.96315E+00 -0.0163 26 CaCl+ 0.11478E-08 -8.9401 0.11055E-08 -8.9564 0.96315E+00 -0.0163 27 CaCl2,aq 0.65162E-13 -13.1860 0.65162E-13 -13.1860 0.10000E+01 0.0000 28 CaOH+ 0.89454E-08 -8.0484 0.86157E-08 -8.0647 0.96315E+00 -0.0163 29 CaSO4,aq 0.41247E-07 -7.3846 0.41247E-07 -7.3846 0.10000E+01 0.0000 30 HCl,aq 0.72414E-14 -14.1402 0.72414E-14 -14.1402 0.10000E+01 0.0000 35 FeCl+ 0.62971E-13 -13.2009 0.60650E-13 -13.2172 0.96315E+00 -0.0163 38 FeO,aq 0.33836E-10 -10.4706 0.33836E-10 -10.4706 0.10000E+01 0.0000 39 FeOH+ 0.12028E-08 -8.9198 0.11584E-08 -8.9361 0.96315E+00 -0.0163 40 HFeO2- 0.20095E-09 -9.6969 0.19354E-09 -9.7132 0.96313E+00 -0.0163 41 FeO+ 0.10355E-14 -14.9848 0.99737E-15 -15.0011 0.96315E+00 -0.0163 43 FeO2- 0.14231E-11 -11.8468 0.13706E-11 -11.8631 0.96313E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21729E-09 -9.6630 0.21728E-09 -9.6630 0.99994E+00 0.0000 46 MgCO3,aq 0.30207E-07 -7.5199 0.30207E-07 -7.5199 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20973E-08 -8.6783 0.20200E-08 -8.6947 0.96315E+00 -0.0163 48 MgCl+ 0.17788E-08 -8.7499 0.17133E-08 -8.7662 0.96315E+00 -0.0163 49 MgOH+ 0.13666E-06 -6.8644 0.13162E-06 -6.8807 0.96315E+00 -0.0163 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.34831E-08 -8.4580 0.34831E-08 -8.4580 0.10000E+01 0.0000 53 OH- 0.38117E-04 -4.4189 0.36711E-04 -4.4352 0.96312E+00 -0.0163 56 H2S,aq 0.42318E-09 -9.3735 0.42316E-09 -9.3735 0.99994E+00 0.0000 57 S2-2 0.18151E-16 -16.7411 0.16483E-16 -16.7830 0.90806E+00 -0.0419 63 SO3-2 0.14359E-14 -14.8429 0.13042E-14 -14.8847 0.90826E+00 -0.0418 64 HSO3- 0.59635E-17 -17.2245 0.57436E-17 -17.2408 0.96313E+00 -0.0163 65 HSO4- 0.53496E-12 -12.2717 0.51526E-12 -12.2880 0.96316E+00 -0.0163 67 S2O3-2 0.56357E-16 -16.2491 0.51176E-16 -16.2909 0.90806E+00 -0.0419 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2883807E-09 -.4107712E-04 -.4140281E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380009E-03 0.1380073E-03 0.4892717E+01 5.6799 4 SO4-- 0.2160085E-04 0.2164204E-04 0.2078946E+01 14.4052 5 HCO3- 0.1098023E-04 0.1307022E-04 0.7974990E+00 4.5806 6 HS- 0.1634666E-06 0.1639439E-06 0.5421891E-02 2.7534 7 H4SiO4 0.1351738E-05 0.2088759E-05 0.2007597E+00 -5.8691 8 Ca++ 0.1799315E-04 0.1810902E-04 0.7257651E+00 14.3258 9 Mg++ 0.1941646E-04 0.1958744E-04 0.4762044E+00 14.3588 10 Fe++ 0.7284249E-09 0.2168997E-08 0.1211306E-03 9.9330 11 Na+ 0.1601912E-03 0.1602054E-03 0.3683049E+01 5.7446 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8408309E-03 -.4107644E-04 -.7997545E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550737E+02 0.1538367E-03 0.0000000E+00 3 Cl- 0.1380050E-03 0.1380050E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2621782E-04 0.2164169E-04 0.4576130E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4484162E-06 0.1639412E-06 -.6123574E-06 0.0000000E+00 7 H4SiO4 0.2484354E-03 0.2088725E-05 0.2463467E-03 0.0000000E+00 8 Ca++ 0.1810872E-04 0.1810872E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3870536E-03 0.1958711E-04 0.3674665E-03 0.0000000E+00 10 Fe++ 0.3668290E-04 0.2168961E-08 0.3668074E-04 0.0000000E+00 11 Na+ 0.1602028E-03 0.1602028E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6776E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0340000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6845E-06 -6.165 0.2545E-03 -3.594 0.6870 0.8200E-04 hematite 0.1632E-04 -4.787 0.2607E-02 -2.584 7.037 0.4941E-03 lizardite 0.1225E-03 -3.912 0.3394E-01 -1.469 91.63 0.1304E-01 pyrite 0.1982E-05 -5.703 0.2378E-03 -3.624 0.6419 0.4744E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.5557E-02 0.5557E-02 1.0000 -2.255 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9944E+00 0.9944E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.037042 g Volume = 0.013663 cm3 Porosity: 98.6520% V(tot) - V(min): 0.99994E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0340000 g log = -1.4685 Original solution: 999.9992902 g Original solution / Rock added: 29411.74 (Water/Rock Ratio), log = 4.4685 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9940E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6116E-05 1.0005 0.1910E-06 0.1909E-06 CH4,gas 0.2924E-08 1.0008 0.9132E-10 0.9125E-10 H2,gas 0.8963E-05 1.0000 0.2797E-06 0.2797E-06 H2S,gas 0.1125E-06 0.9998 0.3509E-08 0.3510E-08 S2,gas 0.1963E-27 1.0000 0.6127E-29 0.6127E-29 CO,gas 0.5322E-15 1.0000 0.1661E-16 0.1661E-16 SO3,gas 0.6453E-46 1.0000 0.2014E-47 0.2014E-47 O2,gas 0.5961E-02 1.0000 0.1860E-03 0.1860E-03 SO2,gas 0.2518E-23 1.0000 0.7857E-25 0.7857E-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 -14.53 -7.72 -2.573 0.10531E+05 -6.719 3 CH4,gas 3.97 -7.07 -11.04 -2.760 0.15061E+05 -10.039 4 H2,gas 9.42 1.87 -7.55 -4.316 0.10305E+05 -6.553 5 H2S,gas -6.90 -16.36 -9.45 -4.727 0.12899E+05 -8.455 6 S2,gas -6.24 -36.45 -30.21 -4.648 0.41219E+05 -29.213 7 CO,gas 5.11 -12.67 -17.78 -5.471 0.24256E+05 -16.780 8 SO3,gas 24.88 -23.82 -48.70 -12.174 0.66435E+05 -47.696 9 O2,gas 66.26 -3.73 -69.99 -46.659 0.95484E+05 -68.988 10 SO2,gas 4.15 -21.95 -26.10 -6.961 0.35614E+05 -25.105 11 HCl,gas 7.30 -13.43 -20.74 -10.368 0.28289E+05 -20.735 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61766E+04 22 aragonite 2.03 -0.21 -2.23 -0.745 0.30491E+04 23 brucite 16.44 14.36 -2.08 -0.416 0.28355E+04 24 calcite 1.87 -0.21 -2.08 -0.692 0.28318E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.13013E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.045 0.14590E+04 29 coesite -3.00 -5.87 -2.87 -0.956 0.39118E+04 31 cristobalite -3.11 -5.87 -2.76 -0.919 0.37630E+04 35 diopside 21.68 16.95 -4.73 -0.473 0.64579E+04 37 dolomite,ordered 3.05 -0.38 -3.43 -0.571 0.46748E+04 55 magnesite 2.40 -0.17 -2.57 -0.858 0.35113E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.96356E+03 59 magnesioferrite 36.36 32.36 -4.00 -0.327 0.54606E+04 70 pyrrhotite -3.74 -6.43 -2.68 -0.894 0.36596E+04 71 pyrrhotiteFe0.875 -6.07 -7.90 -1.83 -0.674 0.25012E+04 72 quartz -3.75 -5.87 -2.12 -0.707 0.28927E+04 77 siderite -1.76 -4.60 -2.84 -0.947 0.38765E+04 81 talc 23.39 19.60 -3.79 -0.223 0.51766E+04 85 tridymite -3.25 -5.87 -2.61 -0.871 0.35666E+04 88 troilite-low -4.00 -6.43 -2.42 -0.807 0.33035E+04 92 wollastonite 13.43 8.46 -4.97 -0.995 0.67871E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.87 -2.35 -0.785 0.32119E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67027E+04 105 dolomite,disordered 4.07 -0.38 -4.45 -0.741 0.60661E+04 106 ferrous-oxide 13.53 9.93 -3.60 -0.900 0.49132E+04 110 silica-amorphous -2.46 -5.87 -3.41 -1.136 0.46485E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0340000 g New total amount of reactant added: 0.0350000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0350000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2746774E-03 Osmotic coef. = 0.9913 True ionic strength = .2968522E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.28256E-09 -9.5489 0.27218E-09 -9.5652 0.96325E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13291E-03 -3.8764 0.96311E+00 -0.0163 4 SO4-- 0.21470E-04 -4.6682 0.19495E-04 -4.7101 0.90801E+00 -0.0419 5 HCO3- 0.10944E-04 -4.9608 0.10540E-04 -4.9772 0.96312E+00 -0.0163 6 HS- 0.16736E-06 -6.7763 0.16119E-06 -6.7927 0.96311E+00 -0.0163 7 H4SiO4 0.12571E-05 -5.9006 0.12571E-05 -5.9006 0.10000E+01 0.0000 8 Ca++ 0.18098E-04 -4.7424 0.16432E-04 -4.7843 0.90791E+00 -0.0420 9 Mg++ 0.19570E-04 -4.7084 0.17766E-04 -4.7504 0.90785E+00 -0.0420 10 Fe++ 0.70374E-09 -9.1526 0.63890E-09 -9.1946 0.90787E+00 -0.0420 11 Na+ 0.16020E-03 -3.7953 0.15428E-03 -3.8117 0.96310E+00 -0.0163 12 HSiO3- 0.69230E-06 -6.1597 0.66676E-06 -6.1760 0.96311E+00 -0.0163 13 Ca(HSiO3)+ 0.11616E-09 -9.9350 0.11187E-09 -9.9513 0.96312E+00 -0.0163 14 Mg(HSiO3)+ 0.22334E-09 -9.6510 0.21510E-09 -9.6674 0.96312E+00 -0.0163 15 NaHSiO3,aq 0.69525E-08 -8.1579 0.69525E-08 -8.1579 0.10000E+01 0.0000 16 CH4,aq 0.11206E-12 -12.9506 0.11205E-12 -12.9506 0.99994E+00 0.0000 21 CO,aq 0.15953E-19 -19.7972 0.15953E-19 -19.7972 0.10000E+01 0.0000 22 CO2,aq 0.62842E-08 -8.2017 0.62838E-08 -8.2018 0.99994E+00 0.0000 23 CO3-2 0.20212E-05 -5.6944 0.18352E-05 -5.7363 0.90798E+00 -0.0419 24 CaCO3,aq 0.63855E-07 -7.1948 0.63855E-07 -7.1948 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19983E-08 -8.6993 0.19246E-08 -8.7156 0.96312E+00 -0.0163 26 CaCl+ 0.11545E-08 -8.9376 0.11119E-08 -8.9539 0.96312E+00 -0.0163 27 CaCl2,aq 0.65535E-13 -13.1835 0.65535E-13 -13.1835 0.10000E+01 0.0000 28 CaOH+ 0.91827E-08 -8.0370 0.88441E-08 -8.0533 0.96312E+00 -0.0163 29 CaSO4,aq 0.41230E-07 -7.3848 0.41230E-07 -7.3848 0.10000E+01 0.0000 30 HCl,aq 0.70950E-14 -14.1490 0.70950E-14 -14.1490 0.10000E+01 0.0000 35 FeCl+ 0.60832E-13 -13.2159 0.58589E-13 -13.2322 0.96312E+00 -0.0163 38 FeO,aq 0.34049E-10 -10.4679 0.34049E-10 -10.4679 0.10000E+01 0.0000 39 FeOH+ 0.11859E-08 -8.9260 0.11422E-08 -8.9423 0.96312E+00 -0.0163 40 HFeO2- 0.20639E-09 -9.6853 0.19878E-09 -9.7016 0.96311E+00 -0.0163 41 FeO+ 0.10146E-14 -14.9937 0.97722E-15 -15.0100 0.96312E+00 -0.0163 43 FeO2- 0.14525E-11 -11.8379 0.13989E-11 -11.8542 0.96311E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22003E-09 -9.6575 0.22002E-09 -9.6575 0.99994E+00 0.0000 46 MgCO3,aq 0.30967E-07 -7.5091 0.30967E-07 -7.5091 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21066E-08 -8.6764 0.20289E-08 -8.6927 0.96312E+00 -0.0163 48 MgCl+ 0.17927E-08 -8.7465 0.17266E-08 -8.7628 0.96312E+00 -0.0163 49 MgOH+ 0.14057E-06 -6.8521 0.13539E-06 -6.8684 0.96312E+00 -0.0163 50 NaCl,aq 0.34174E-08 -8.4663 0.34174E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.35550E-08 -8.4492 0.35550E-08 -8.4492 0.10000E+01 0.0000 53 OH- 0.38904E-04 -4.4100 0.37468E-04 -4.4263 0.96309E+00 -0.0163 56 H2S,aq 0.42451E-09 -9.3721 0.42448E-09 -9.3721 0.99994E+00 0.0000 57 S2-2 0.18791E-16 -16.7260 0.17062E-16 -16.7680 0.90798E+00 -0.0419 63 SO3-2 0.14452E-14 -14.8401 0.13125E-14 -14.8819 0.90818E+00 -0.0418 64 HSO3- 0.58805E-17 -17.2306 0.56635E-17 -17.2469 0.96311E+00 -0.0163 65 HSO4- 0.52095E-12 -12.2832 0.50175E-12 -12.2995 0.96314E+00 -0.0163 67 S2O3-2 0.56192E-16 -16.2503 0.51021E-16 -16.2923 0.90798E+00 -0.0419 Charge balance for all species = 0.2989E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2825599E-09 -.4186759E-04 -.4219954E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380019E-03 0.1380082E-03 0.4892750E+01 5.6887 4 SO4-- 0.2147013E-04 0.2151131E-04 0.2066387E+01 14.4202 5 HCO3- 0.1094379E-04 0.1307022E-04 0.7974991E+00 4.5880 6 HS- 0.1673649E-06 0.1678442E-06 0.5550880E-02 2.7725 7 H4SiO4 0.1257128E-05 0.1956718E-05 0.1880686E+00 -5.9006 8 Ca++ 0.1809848E-04 0.1821601E-04 0.7300532E+00 14.3460 9 Mg++ 0.1956978E-04 0.1974544E-04 0.4800457E+00 14.3799 10 Fe++ 0.7037424E-09 0.2133121E-08 0.1191271E-03 9.9357 11 Na+ 0.1601954E-03 0.1602093E-03 0.3683139E+01 5.7535 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8659448E-03 -.4186689E-04 -.8240779E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550736E+02 0.1585680E-03 0.0000000E+00 3 Cl- 0.1380059E-03 0.1380059E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2623880E-04 0.2151095E-04 0.4727848E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4616049E-06 0.1678414E-06 -.6294463E-06 0.0000000E+00 7 H4SiO4 0.2557423E-03 0.1956685E-05 0.2537857E-03 0.0000000E+00 8 Ca++ 0.1821571E-04 0.1821571E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3984375E-03 0.1974511E-04 0.3786924E-03 0.0000000E+00 10 Fe++ 0.3776181E-04 0.2133085E-08 0.3775968E-04 0.0000000E+00 11 Na+ 0.1602066E-03 0.1602066E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0350000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6620E-06 -6.179 0.2461E-03 -3.609 0.6448 0.7931E-04 hematite 0.1686E-04 -4.773 0.2693E-02 -2.570 7.056 0.5104E-03 lizardite 0.1262E-03 -3.899 0.3498E-01 -1.456 91.65 0.1344E-01 pyrite 0.2049E-05 -5.688 0.2459E-03 -3.609 0.6442 0.4905E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.5217E-02 0.5217E-02 1.0000 -2.283 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9948E+00 0.9948E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.038164 g Volume = 0.014077 cm3 Porosity: 98.6117% V(tot) - V(min): 0.99992E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0350000 g log = -1.4559 Original solution: 999.9992902 g Original solution / Rock added: 28571.41 (Water/Rock Ratio), log = 4.4559 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9942E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5973E-05 1.0005 0.1865E-06 0.1864E-06 CH4,gas 0.3002E-08 1.0008 0.9376E-10 0.9369E-10 H2,gas 0.9077E-05 1.0000 0.2833E-06 0.2833E-06 H2S,gas 0.1128E-06 0.9998 0.3520E-08 0.3521E-08 S2,gas 0.1927E-27 1.0000 0.6013E-29 0.6013E-29 CO,gas 0.5263E-15 1.0000 0.1642E-16 0.1642E-16 SO3,gas 0.6158E-46 1.0000 0.1922E-47 0.1922E-47 O2,gas 0.5814E-02 1.0000 0.1814E-03 0.1814E-03 SO2,gas 0.2433E-23 1.0000 0.7591E-25 0.7591E-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 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.54 -7.73 -2.576 0.10545E+05 -6.729 3 CH4,gas 3.97 -7.06 -11.03 -2.757 0.15045E+05 -10.028 4 H2,gas 9.42 1.87 -7.55 -4.313 0.10297E+05 -6.548 5 H2S,gas -6.90 -16.36 -9.45 -4.727 0.12897E+05 -8.453 6 S2,gas -6.24 -36.46 -30.22 -4.649 0.41230E+05 -29.221 7 CO,gas 5.11 -12.67 -17.78 -5.472 0.24263E+05 -16.785 8 SO3,gas 24.88 -23.84 -48.72 -12.179 0.66463E+05 -47.716 9 O2,gas 66.26 -3.74 -70.00 -46.666 0.95499E+05 -68.999 10 SO2,gas 4.15 -21.97 -26.12 -6.965 0.35635E+05 -25.120 11 HCl,gas 7.30 -13.44 -20.74 -10.372 0.28301E+05 -20.744 19 ankerite -0.28 -4.80 -4.53 -0.754 0.61734E+04 22 aragonite 2.03 -0.20 -2.23 -0.742 0.30355E+04 23 brucite 16.44 14.38 -2.06 -0.411 0.28067E+04 24 calcite 1.87 -0.20 -2.07 -0.689 0.28183E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.13009E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.045 0.14581E+04 29 coesite -3.00 -5.90 -2.90 -0.966 0.39548E+04 31 cristobalite -3.11 -5.90 -2.79 -0.930 0.38060E+04 35 diopside 21.68 16.92 -4.76 -0.476 0.64875E+04 37 dolomite,ordered 3.05 -0.36 -3.41 -0.568 0.46466E+04 55 magnesite 2.40 -0.16 -2.56 -0.854 0.34965E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.95985E+03 59 magnesioferrite 36.36 32.38 -3.98 -0.325 0.54318E+04 70 pyrrhotite -3.74 -6.42 -2.68 -0.893 0.36541E+04 71 pyrrhotiteFe0.875 -6.07 -7.90 -1.83 -0.673 0.24970E+04 72 quartz -3.75 -5.90 -2.15 -0.717 0.29357E+04 77 siderite -1.76 -4.61 -2.85 -0.950 0.38869E+04 81 talc 23.39 19.54 -3.86 -0.227 0.52622E+04 85 tridymite -3.25 -5.90 -2.65 -0.882 0.36096E+04 88 troilite-low -4.00 -6.42 -2.42 -0.806 0.32980E+04 92 wollastonite 13.43 8.45 -4.99 -0.997 0.68025E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.90 -2.39 -0.795 0.32549E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67030E+04 105 dolomite,disordered 4.07 -0.36 -4.43 -0.738 0.60379E+04 106 ferrous-oxide 13.53 9.94 -3.60 -0.900 0.49095E+04 110 silica-amorphous -2.46 -5.90 -3.44 -1.146 0.46915E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0350000 g New total amount of reactant added: 0.0360000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0360000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2749697E-03 Osmotic coef. = 0.9913 True ionic strength = .2975695E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27685E-09 -9.5578 0.26667E-09 -9.5740 0.96323E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13291E-03 -3.8764 0.96308E+00 -0.0163 4 SO4-- 0.21339E-04 -4.6708 0.19375E-04 -4.7128 0.90793E+00 -0.0419 5 HCO3- 0.10907E-04 -4.9623 0.10504E-04 -4.9786 0.96310E+00 -0.0163 6 HS- 0.17136E-06 -6.7661 0.16504E-06 -6.7824 0.96308E+00 -0.0163 7 H4SiO4 0.11683E-05 -5.9325 0.11683E-05 -5.9325 0.10000E+01 0.0000 8 Ca++ 0.18204E-04 -4.7398 0.16526E-04 -4.7818 0.90782E+00 -0.0420 9 Mg++ 0.19733E-04 -4.7048 0.17913E-04 -4.7468 0.90777E+00 -0.0420 10 Fe++ 0.67986E-09 -9.1676 0.61717E-09 -9.2096 0.90778E+00 -0.0420 11 Na+ 0.16020E-03 -3.7953 0.15428E-03 -3.8117 0.96308E+00 -0.0163 12 HSiO3- 0.65666E-06 -6.1827 0.63242E-06 -6.1990 0.96308E+00 -0.0163 13 Ca(HSiO3)+ 0.11081E-09 -9.9554 0.10672E-09 -9.9718 0.96310E+00 -0.0163 14 Mg(HSiO3)+ 0.21358E-09 -9.6704 0.20570E-09 -9.6868 0.96310E+00 -0.0163 15 NaHSiO3,aq 0.65945E-08 -8.1808 0.65945E-08 -8.1808 0.10000E+01 0.0000 16 CH4,aq 0.11505E-12 -12.9391 0.11504E-12 -12.9391 0.99994E+00 0.0000 21 CO,aq 0.15773E-19 -19.8021 0.15773E-19 -19.8021 0.10000E+01 0.0000 22 CO2,aq 0.61361E-08 -8.2121 0.61357E-08 -8.2121 0.99994E+00 0.0000 23 CO3-2 0.20561E-05 -5.6869 0.18668E-05 -5.7289 0.90790E+00 -0.0420 24 CaCO3,aq 0.65323E-07 -7.1849 0.65323E-07 -7.1849 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20030E-08 -8.6983 0.19291E-08 -8.7147 0.96310E+00 -0.0163 26 CaCl+ 0.11611E-08 -8.9351 0.11182E-08 -8.9515 0.96310E+00 -0.0163 27 CaCl2,aq 0.65908E-13 -13.1811 0.65908E-13 -13.1811 0.10000E+01 0.0000 28 CaOH+ 0.94263E-08 -8.0257 0.90785E-08 -8.0420 0.96310E+00 -0.0163 29 CaSO4,aq 0.41209E-07 -7.3850 0.41209E-07 -7.3850 0.10000E+01 0.0000 30 HCl,aq 0.69513E-14 -14.1579 0.69513E-14 -14.1579 0.10000E+01 0.0000 35 FeCl+ 0.58763E-13 -13.2309 0.56594E-13 -13.2472 0.96310E+00 -0.0163 38 FeO,aq 0.34263E-10 -10.4652 0.34263E-10 -10.4652 0.10000E+01 0.0000 39 FeOH+ 0.11692E-08 -8.9321 0.11261E-08 -8.9484 0.96310E+00 -0.0163 40 HFeO2- 0.21199E-09 -9.6737 0.20416E-09 -9.6900 0.96308E+00 -0.0163 41 FeO+ 0.99412E-15 -15.0026 0.95744E-15 -15.0189 0.96310E+00 -0.0163 43 FeO2- 0.14825E-11 -11.8290 0.14278E-11 -11.8453 0.96308E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22281E-09 -9.6521 0.22280E-09 -9.6521 0.99994E+00 0.0000 46 MgCO3,aq 0.31758E-07 -7.4981 0.31758E-07 -7.4981 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21168E-08 -8.6743 0.20387E-08 -8.6907 0.96310E+00 -0.0163 48 MgCl+ 0.18075E-08 -8.7429 0.17408E-08 -8.7592 0.96310E+00 -0.0163 49 MgOH+ 0.14466E-06 -6.8397 0.13932E-06 -6.8560 0.96310E+00 -0.0163 50 NaCl,aq 0.34174E-08 -8.4663 0.34174E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.36284E-08 -8.4403 0.36284E-08 -8.4403 0.10000E+01 0.0000 53 OH- 0.39708E-04 -4.4011 0.38242E-04 -4.4175 0.96307E+00 -0.0163 56 H2S,aq 0.42585E-09 -9.3707 0.42582E-09 -9.3708 0.99994E+00 0.0000 57 S2-2 0.19455E-16 -16.7110 0.17663E-16 -16.7529 0.90790E+00 -0.0420 63 SO3-2 0.14546E-14 -14.8373 0.13209E-14 -14.8791 0.90810E+00 -0.0419 64 HSO3- 0.57983E-17 -17.2367 0.55843E-17 -17.2530 0.96308E+00 -0.0163 65 HSO4- 0.50726E-12 -12.2948 0.48855E-12 -12.3111 0.96312E+00 -0.0163 67 S2O3-2 0.56025E-16 -16.2516 0.50865E-16 -16.2936 0.90790E+00 -0.0420 Charge balance for all species = 0.2997E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2768474E-09 -.4267789E-04 -.4301627E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380028E-03 0.1380091E-03 0.4892783E+01 5.6976 4 SO4-- 0.2133930E-04 0.2138046E-04 0.2053818E+01 14.4353 5 HCO3- 0.1090675E-04 0.1307022E-04 0.7974992E+00 4.5954 6 HS- 0.1713634E-06 0.1718447E-06 0.5683185E-02 2.7916 7 H4SiO4 0.1168258E-05 0.1831839E-05 0.1760660E+00 -5.9325 8 Ca++ 0.1820377E-04 0.1832301E-04 0.7343412E+00 14.3662 9 Mg++ 0.1973274E-04 0.1991330E-04 0.4841266E+00 14.4012 10 Fe++ 0.6798628E-09 0.2098424E-08 0.1171894E-03 9.9385 11 Na+ 0.1601996E-03 0.1602132E-03 0.3683228E+01 5.7624 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8910586E-03 -.4267717E-04 -.8483815E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550736E+02 0.1632966E-03 0.0000000E+00 3 Cl- 0.1380068E-03 0.1380068E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2625978E-04 0.2138010E-04 0.4879678E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4747937E-06 0.1718418E-06 -.6466355E-06 0.0000000E+00 7 H4SiO4 0.2630493E-03 0.1831808E-05 0.2612175E-03 0.0000000E+00 8 Ca++ 0.1832270E-04 0.1832270E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4098214E-03 0.1991296E-04 0.3899085E-03 0.0000000E+00 10 Fe++ 0.3884072E-04 0.2098389E-08 0.3883862E-04 0.0000000E+00 11 Na+ 0.1602105E-03 0.1602105E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9487E-19 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0360000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6392E-06 -6.194 0.2376E-03 -3.624 0.6049 0.7658E-04 hematite 0.1740E-04 -4.759 0.2779E-02 -2.556 7.074 0.5267E-03 lizardite 0.1300E-03 -3.886 0.3602E-01 -1.444 91.67 0.1384E-01 pyrite 0.2117E-05 -5.674 0.2539E-03 -3.595 0.6464 0.5067E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.4894E-02 0.4894E-02 1.0000 -2.310 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9951E+00 0.9951E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.039286 g Volume = 0.014490 cm3 Porosity: 98.5716% V(tot) - V(min): 0.99991E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0360000 g log = -1.4437 Original solution: 999.9992902 g Original solution / Rock added: 27777.76 (Water/Rock Ratio), log = 4.4437 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9943E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5833E-05 1.0005 0.1821E-06 0.1820E-06 CH4,gas 0.3083E-08 1.0008 0.9627E-10 0.9619E-10 H2,gas 0.9193E-05 1.0000 0.2868E-06 0.2868E-06 H2S,gas 0.1132E-06 0.9998 0.3531E-08 0.3532E-08 S2,gas 0.1891E-27 1.0000 0.5901E-29 0.5901E-29 CO,gas 0.5205E-15 1.0000 0.1624E-16 0.1624E-16 SO3,gas 0.5875E-46 1.0000 0.1833E-47 0.1833E-47 O2,gas 0.5671E-02 1.0000 0.1769E-03 0.1769E-03 SO2,gas 0.2350E-23 1.0000 0.7333E-25 0.7333E-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 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.55 -7.74 -2.580 0.10559E+05 -6.740 3 CH4,gas 3.97 -7.05 -11.02 -2.754 0.15030E+05 -10.017 4 H2,gas 9.42 1.88 -7.54 -4.310 0.10290E+05 -6.542 5 H2S,gas -6.90 -16.36 -9.45 -4.726 0.12895E+05 -8.452 6 S2,gas -6.24 -36.47 -30.23 -4.651 0.41241E+05 -29.229 7 CO,gas 5.11 -12.68 -17.79 -5.474 0.24270E+05 -16.789 8 SO3,gas 24.88 -23.86 -48.74 -12.184 0.66491E+05 -47.737 9 O2,gas 66.26 -3.75 -70.01 -46.673 0.95514E+05 -69.010 10 SO2,gas 4.15 -21.98 -26.13 -6.969 0.35655E+05 -25.135 11 HCl,gas 7.30 -13.45 -20.75 -10.377 0.28313E+05 -20.753 19 ankerite -0.28 -4.80 -4.52 -0.754 0.61704E+04 22 aragonite 2.03 -0.19 -2.22 -0.738 0.30221E+04 23 brucite 16.44 14.40 -2.04 -0.407 0.27776E+04 24 calcite 1.87 -0.19 -2.06 -0.685 0.28048E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.13005E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.045 0.14574E+04 29 coesite -3.00 -5.93 -2.93 -0.977 0.39983E+04 31 cristobalite -3.11 -5.93 -2.82 -0.941 0.38495E+04 35 diopside 21.68 16.90 -4.78 -0.478 0.65177E+04 37 dolomite,ordered 3.05 -0.34 -3.39 -0.564 0.46182E+04 55 magnesite 2.40 -0.15 -2.55 -0.851 0.34816E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.95613E+03 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54027E+04 70 pyrrhotite -3.74 -6.42 -2.67 -0.891 0.36485E+04 71 pyrrhotiteFe0.875 -6.07 -7.89 -1.83 -0.672 0.24928E+04 72 quartz -3.75 -5.93 -2.18 -0.728 0.29791E+04 77 siderite -1.76 -4.61 -2.86 -0.952 0.38973E+04 81 talc 23.39 19.47 -3.92 -0.231 0.53487E+04 85 tridymite -3.25 -5.93 -2.68 -0.893 0.36530E+04 88 troilite-low -4.00 -6.42 -2.41 -0.804 0.32924E+04 92 wollastonite 13.43 8.43 -5.00 -1.000 0.68183E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.93 -2.42 -0.806 0.32984E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67033E+04 105 dolomite,disordered 4.07 -0.34 -4.40 -0.734 0.60094E+04 106 ferrous-oxide 13.53 9.94 -3.60 -0.899 0.49058E+04 110 silica-amorphous -2.46 -5.93 -3.47 -1.157 0.47349E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0360000 g New total amount of reactant added: 0.0370000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3002E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0370000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2752819E-03 Osmotic coef. = 0.9913 True ionic strength = .2983165E-03 Chg. balance for total moles = 0.3002E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27124E-09 -9.5666 0.26126E-09 -9.5829 0.96320E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13291E-03 -3.8765 0.96306E+00 -0.0163 4 SO4-- 0.21208E-04 -4.6735 0.19254E-04 -4.7155 0.90784E+00 -0.0420 5 HCO3- 0.10869E-04 -4.9638 0.10468E-04 -4.9801 0.96308E+00 -0.0163 6 HS- 0.17546E-06 -6.7558 0.16898E-06 -6.7722 0.96306E+00 -0.0163 7 H4SiO4 0.10849E-05 -5.9646 0.10849E-05 -5.9646 0.10000E+01 0.0000 8 Ca++ 0.18309E-04 -4.7373 0.16620E-04 -4.7794 0.90774E+00 -0.0420 9 Mg++ 0.19905E-04 -4.7010 0.18068E-04 -4.7431 0.90768E+00 -0.0421 10 Fe++ 0.65677E-09 -9.1826 0.59615E-09 -9.2246 0.90769E+00 -0.0421 11 Na+ 0.16020E-03 -3.7953 0.15428E-03 -3.8117 0.96305E+00 -0.0163 12 HSiO3- 0.62243E-06 -6.2059 0.59944E-06 -6.2223 0.96306E+00 -0.0163 13 Ca(HSiO3)+ 0.10563E-09 -9.9762 0.10173E-09 -9.9926 0.96308E+00 -0.0163 14 Mg(HSiO3)+ 0.20420E-09 -9.6899 0.19666E-09 -9.7063 0.96308E+00 -0.0163 15 NaHSiO3,aq 0.62506E-08 -8.2041 0.62506E-08 -8.2041 0.10000E+01 0.0000 16 CH4,aq 0.11813E-12 -12.9276 0.11812E-12 -12.9277 0.99994E+00 0.0000 21 CO,aq 0.15595E-19 -19.8070 0.15595E-19 -19.8070 0.10000E+01 0.0000 22 CO2,aq 0.59909E-08 -8.2225 0.59905E-08 -8.2225 0.99994E+00 0.0000 23 CO3-2 0.20916E-05 -5.6795 0.18987E-05 -5.7215 0.90781E+00 -0.0420 24 CaCO3,aq 0.66821E-07 -7.1751 0.66821E-07 -7.1751 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20074E-08 -8.6974 0.19333E-08 -8.7137 0.96308E+00 -0.0163 26 CaCl+ 0.11677E-08 -8.9327 0.11246E-08 -8.9490 0.96308E+00 -0.0163 27 CaCl2,aq 0.66281E-13 -13.1786 0.66281E-13 -13.1786 0.10000E+01 0.0000 28 CaOH+ 0.96762E-08 -8.0143 0.93189E-08 -8.0306 0.96308E+00 -0.0163 29 CaSO4,aq 0.41185E-07 -7.3853 0.41185E-07 -7.3853 0.10000E+01 0.0000 30 HCl,aq 0.68103E-14 -14.1668 0.68103E-14 -14.1668 0.10000E+01 0.0000 35 FeCl+ 0.56762E-13 -13.2459 0.54666E-13 -13.2623 0.96308E+00 -0.0163 38 FeO,aq 0.34480E-10 -10.4624 0.34480E-10 -10.4624 0.10000E+01 0.0000 39 FeOH+ 0.11528E-08 -8.9382 0.11103E-08 -8.9546 0.96308E+00 -0.0163 40 HFeO2- 0.21774E-09 -9.6621 0.20970E-09 -9.6784 0.96306E+00 -0.0163 41 FeO+ 0.97400E-15 -15.0114 0.93804E-15 -15.0278 0.96308E+00 -0.0163 43 FeO2- 0.15132E-11 -11.8201 0.14573E-11 -11.8364 0.96306E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22564E-09 -9.6466 0.22562E-09 -9.6466 0.99994E+00 0.0000 46 MgCO3,aq 0.32582E-07 -7.4870 0.32582E-07 -7.4870 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21277E-08 -8.6721 0.20492E-08 -8.6884 0.96308E+00 -0.0163 48 MgCl+ 0.18232E-08 -8.7392 0.17558E-08 -8.7555 0.96308E+00 -0.0163 49 MgOH+ 0.14893E-06 -6.8270 0.14343E-06 -6.8434 0.96308E+00 -0.0163 50 NaCl,aq 0.34173E-08 -8.4663 0.34173E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.37035E-08 -8.4314 0.37035E-08 -8.4314 0.10000E+01 0.0000 53 OH- 0.40531E-04 -4.3922 0.39033E-04 -4.4086 0.96305E+00 -0.0164 56 H2S,aq 0.42719E-09 -9.3694 0.42716E-09 -9.3694 0.99994E+00 0.0000 57 S2-2 0.20143E-16 -16.6959 0.18286E-16 -16.7379 0.90781E+00 -0.0420 63 SO3-2 0.14640E-14 -14.8345 0.13293E-14 -14.8764 0.90801E+00 -0.0419 64 HSO3- 0.57171E-17 -17.2428 0.55059E-17 -17.2592 0.96306E+00 -0.0163 65 HSO4- 0.49390E-12 -12.3064 0.47567E-12 -12.3227 0.96309E+00 -0.0163 67 S2O3-2 0.55857E-16 -16.2529 0.50707E-16 -16.2949 0.90781E+00 -0.0420 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2712441E-09 -.4350804E-04 -.4385300E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380037E-03 0.1380101E-03 0.4892816E+01 5.7065 4 SO4-- 0.2120842E-04 0.2124955E-04 0.2041243E+01 14.4504 5 HCO3- 0.1086913E-04 0.1307022E-04 0.7974993E+00 4.6028 6 HS- 0.1754630E-06 0.1759463E-06 0.5818831E-02 2.8108 7 H4SiO4 0.1084897E-05 0.1713890E-05 0.1647294E+00 -5.9646 8 Ca++ 0.1830904E-04 0.1843000E-04 0.7386293E+00 14.3865 9 Mg++ 0.1990541E-04 0.2009107E-04 0.4884487E+00 14.4227 10 Fe++ 0.6567723E-09 0.2064900E-08 0.1153171E-03 9.9412 11 Na+ 0.1602037E-03 0.1602171E-03 0.3683318E+01 5.7712 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9161725E-03 -.4350731E-04 -.8726652E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550735E+02 0.1680222E-03 0.0000000E+00 3 Cl- 0.1380077E-03 0.1380077E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2628076E-04 0.2124919E-04 0.5031564E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4879824E-06 0.1759433E-06 -.6639257E-06 0.0000000E+00 7 H4SiO4 0.2703562E-03 0.1713861E-05 0.2686423E-03 0.0000000E+00 8 Ca++ 0.1842969E-04 0.1842969E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4212054E-03 0.2009073E-04 0.4011146E-03 0.0000000E+00 10 Fe++ 0.3991963E-04 0.2064865E-08 0.3991757E-04 0.0000000E+00 11 Na+ 0.1602144E-03 0.1602144E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1084E-18 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0370000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.6163E-06 -6.210 0.2291E-03 -3.640 0.5670 0.7383E-04 hematite 0.1794E-04 -4.746 0.2865E-02 -2.543 7.091 0.5431E-03 lizardite 0.1337E-03 -3.874 0.3705E-01 -1.431 91.69 0.1423E-01 pyrite 0.2184E-05 -5.661 0.2620E-03 -3.582 0.6484 0.5228E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.4588E-02 0.4588E-02 1.0000 -2.338 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9954E+00 0.9954E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.040407 g Volume = 0.014903 cm3 Porosity: 98.5314% V(tot) - V(min): 0.99990E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0370000 g log = -1.4318 Original solution: 999.9992902 g Original solution / Rock added: 27027.01 (Water/Rock Ratio), log = 4.4318 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9945E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5696E-05 1.0005 0.1778E-06 0.1777E-06 CH4,gas 0.3166E-08 1.0008 0.9884E-10 0.9877E-10 H2,gas 0.9311E-05 1.0000 0.2905E-06 0.2905E-06 H2S,gas 0.1136E-06 0.9998 0.3542E-08 0.3543E-08 S2,gas 0.1856E-27 1.0000 0.5790E-29 0.5790E-29 CO,gas 0.5147E-15 1.0000 0.1606E-16 0.1606E-16 SO3,gas 0.5605E-46 1.0000 0.1749E-47 0.1749E-47 O2,gas 0.5531E-02 1.0000 0.1725E-03 0.1725E-03 SO2,gas 0.2271E-23 1.0000 0.7084E-25 0.7084E-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 -14.56 -7.75 -2.583 0.10573E+05 -6.750 3 CH4,gas 3.97 -7.04 -11.01 -2.751 0.15014E+05 -10.005 4 H2,gas 9.42 1.88 -7.54 -4.307 0.10282E+05 -6.537 5 H2S,gas -6.90 -16.36 -9.45 -4.725 0.12894E+05 -8.451 6 S2,gas -6.24 -36.47 -30.24 -4.652 0.41252E+05 -29.237 7 CO,gas 5.11 -12.68 -17.79 -5.475 0.24277E+05 -16.794 8 SO3,gas 24.88 -23.88 -48.76 -12.189 0.66519E+05 -47.757 9 O2,gas 66.26 -3.76 -70.02 -46.681 0.95529E+05 -69.021 10 SO2,gas 4.15 -22.00 -26.15 -6.973 0.35676E+05 -25.150 11 HCl,gas 7.30 -13.46 -20.76 -10.381 0.28325E+05 -20.762 19 ankerite -0.28 -4.80 -4.52 -0.753 0.61674E+04 22 aragonite 2.03 -0.18 -2.21 -0.735 0.30086E+04 23 brucite 16.44 14.42 -2.01 -0.403 0.27482E+04 24 calcite 1.87 -0.18 -2.05 -0.682 0.27914E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.13001E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14566E+04 29 coesite -3.00 -5.96 -2.96 -0.988 0.40421E+04 31 cristobalite -3.11 -5.96 -2.85 -0.951 0.38933E+04 35 diopside 21.68 16.88 -4.80 -0.480 0.65484E+04 37 dolomite,ordered 3.05 -0.32 -3.36 -0.561 0.45896E+04 55 magnesite 2.40 -0.14 -2.54 -0.847 0.34664E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.95240E+03 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53733E+04 70 pyrrhotite -3.74 -6.41 -2.67 -0.890 0.36429E+04 71 pyrrhotiteFe0.875 -6.07 -7.89 -1.82 -0.671 0.24886E+04 72 quartz -3.75 -5.96 -2.22 -0.739 0.30230E+04 77 siderite -1.76 -4.62 -2.86 -0.955 0.39078E+04 81 talc 23.39 19.41 -3.98 -0.234 0.54361E+04 85 tridymite -3.25 -5.96 -2.71 -0.903 0.36969E+04 88 troilite-low -4.00 -6.41 -2.41 -0.803 0.32868E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.96 -2.45 -0.817 0.33422E+04 100 gypsum -4.58 -9.49 -4.91 -1.228 0.67036E+04 105 dolomite,disordered 4.07 -0.32 -4.38 -0.731 0.59808E+04 106 ferrous-oxide 13.53 9.94 -3.59 -0.898 0.49021E+04 110 silica-amorphous -2.46 -5.96 -3.50 -1.168 0.47788E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0370000 g New total amount of reactant added: 0.0380000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0380000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2756139E-03 Osmotic coef. = 0.9913 True ionic strength = .2990932E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.26575E-09 -9.5755 0.25597E-09 -9.5918 0.96318E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13290E-03 -3.8765 0.96304E+00 -0.0164 4 SO4-- 0.21078E-04 -4.6762 0.19133E-04 -4.7182 0.90775E+00 -0.0420 5 HCO3- 0.10831E-04 -4.9653 0.10431E-04 -4.9817 0.96305E+00 -0.0164 6 HS- 0.17966E-06 -6.7455 0.17302E-06 -6.7619 0.96304E+00 -0.0164 7 H4SiO4 0.10068E-05 -5.9971 0.10068E-05 -5.9971 0.10000E+01 0.0000 8 Ca++ 0.18414E-04 -4.7348 0.16714E-04 -4.7769 0.90764E+00 -0.0421 9 Mg++ 0.20088E-04 -4.6971 0.18231E-04 -4.7392 0.90759E+00 -0.0421 10 Fe++ 0.63446E-09 -9.1976 0.57583E-09 -9.2397 0.90760E+00 -0.0421 11 Na+ 0.16021E-03 -3.7953 0.15429E-03 -3.8117 0.96303E+00 -0.0164 12 HSiO3- 0.58960E-06 -6.2294 0.56781E-06 -6.2458 0.96304E+00 -0.0164 13 Ca(HSiO3)+ 0.10062E-09 -9.9973 0.96905E-10 -10.0137 0.96305E+00 -0.0163 14 Mg(HSiO3)+ 0.19519E-09 -9.7096 0.18797E-09 -9.7259 0.96305E+00 -0.0163 15 NaHSiO3,aq 0.59208E-08 -8.2276 0.59208E-08 -8.2276 0.10000E+01 0.0000 16 CH4,aq 0.12129E-12 -12.9162 0.12128E-12 -12.9162 0.99994E+00 0.0000 21 CO,aq 0.15418E-19 -19.8120 0.15418E-19 -19.8120 0.10000E+01 0.0000 22 CO2,aq 0.58486E-08 -8.2329 0.58482E-08 -8.2330 0.99994E+00 0.0000 23 CO3-2 0.21275E-05 -5.6721 0.19312E-05 -5.7142 0.90772E+00 -0.0420 24 CaCO3,aq 0.68346E-07 -7.1653 0.68346E-07 -7.1653 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20117E-08 -8.6964 0.19373E-08 -8.7128 0.96305E+00 -0.0163 26 CaCl+ 0.11743E-08 -8.9302 0.11309E-08 -8.9466 0.96305E+00 -0.0163 27 CaCl2,aq 0.66652E-13 -13.1762 0.66652E-13 -13.1762 0.10000E+01 0.0000 28 CaOH+ 0.99324E-08 -8.0029 0.95655E-08 -8.0193 0.96305E+00 -0.0163 29 CaSO4,aq 0.41158E-07 -7.3855 0.41158E-07 -7.3855 0.10000E+01 0.0000 30 HCl,aq 0.66721E-14 -14.1757 0.66721E-14 -14.1757 0.10000E+01 0.0000 35 FeCl+ 0.54828E-13 -13.2610 0.52802E-13 -13.2773 0.96305E+00 -0.0163 38 FeO,aq 0.34697E-10 -10.4597 0.34697E-10 -10.4597 0.10000E+01 0.0000 39 FeOH+ 0.11366E-08 -8.9444 0.10946E-08 -8.9607 0.96305E+00 -0.0163 40 HFeO2- 0.22366E-09 -9.6504 0.21539E-09 -9.6668 0.96304E+00 -0.0164 41 FeO+ 0.95428E-15 -15.0203 0.91902E-15 -15.0367 0.96305E+00 -0.0163 43 FeO2- 0.15446E-11 -11.8112 0.14875E-11 -11.8275 0.96304E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22850E-09 -9.6411 0.22848E-09 -9.6411 0.99994E+00 0.0000 46 MgCO3,aq 0.33438E-07 -7.4758 0.33438E-07 -7.4758 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21395E-08 -8.6697 0.20604E-08 -8.6860 0.96305E+00 -0.0163 48 MgCl+ 0.18397E-08 -8.7353 0.17717E-08 -8.7516 0.96305E+00 -0.0163 49 MgOH+ 0.15339E-06 -6.8142 0.14773E-06 -6.8305 0.96305E+00 -0.0163 50 NaCl,aq 0.34173E-08 -8.4663 0.34173E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.37801E-08 -8.4225 0.37801E-08 -8.4225 0.10000E+01 0.0000 53 OH- 0.41370E-04 -4.3833 0.39841E-04 -4.3997 0.96302E+00 -0.0164 56 H2S,aq 0.42854E-09 -9.3680 0.42851E-09 -9.3680 0.99994E+00 0.0000 57 S2-2 0.20856E-16 -16.6808 0.18931E-16 -16.7228 0.90772E+00 -0.0420 63 SO3-2 0.14734E-14 -14.8317 0.13377E-14 -14.8736 0.90792E+00 -0.0420 64 HSO3- 0.56368E-17 -17.2490 0.54284E-17 -17.2653 0.96304E+00 -0.0164 65 HSO4- 0.48086E-12 -12.3180 0.46310E-12 -12.3343 0.96307E+00 -0.0163 67 S2O3-2 0.55687E-16 -16.2542 0.50548E-16 -16.2963 0.90772E+00 -0.0420 Charge balance for all species = 0.2996E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2657509E-09 -.4435800E-04 -.4470970E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380046E-03 0.1380110E-03 0.4892849E+01 5.7154 4 SO4-- 0.2107754E-04 0.2111864E-04 0.2028668E+01 14.4654 5 HCO3- 0.1083093E-04 0.1307022E-04 0.7974994E+00 4.6101 6 HS- 0.1796640E-06 0.1801494E-06 0.5957835E-02 2.8299 7 H4SiO4 0.1006814E-05 0.1602635E-05 0.1540362E+00 -5.9971 8 Ca++ 0.1841427E-04 0.1853700E-04 0.7429174E+00 14.4067 9 Mg++ 0.2008779E-04 0.2027880E-04 0.4930126E+00 14.4445 10 Fe++ 0.6344570E-09 0.2032542E-08 0.1135101E-03 9.9439 11 Na+ 0.1602079E-03 0.1602210E-03 0.3683407E+01 5.7801 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9412863E-03 -.4435725E-04 -.8969291E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550734E+02 0.1727447E-03 0.0000000E+00 3 Cl- 0.1380086E-03 0.1380086E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2630174E-04 0.2111828E-04 0.5183456E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5011711E-06 0.1801464E-06 -.6813174E-06 0.0000000E+00 7 H4SiO4 0.2776631E-03 0.1602608E-05 0.2760605E-03 0.0000000E+00 8 Ca++ 0.1853668E-04 0.1853668E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4325893E-03 0.2027845E-04 0.4123108E-03 0.0000000E+00 10 Fe++ 0.4099854E-04 0.2032507E-08 0.4099651E-04 0.0000000E+00 11 Na+ 0.1602183E-03 0.1602183E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0380000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5933E-06 -6.227 0.2205E-03 -3.656 0.5311 0.7108E-04 hematite 0.1848E-04 -4.733 0.2952E-02 -2.530 7.108 0.5595E-03 lizardite 0.1374E-03 -3.862 0.3808E-01 -1.419 91.71 0.1463E-01 pyrite 0.2251E-05 -5.648 0.2701E-03 -3.569 0.6504 0.5389E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.4298E-02 0.4298E-02 1.0000 -2.367 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9957E+00 0.9957E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.041527 g Volume = 0.015316 cm3 Porosity: 98.4914% V(tot) - V(min): 0.99988E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0380000 g log = -1.4202 Original solution: 999.9992902 g Original solution / Rock added: 26315.77 (Water/Rock Ratio), log = 4.4202 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9946E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5562E-05 1.0005 0.1736E-06 0.1735E-06 CH4,gas 0.3251E-08 1.0008 0.1015E-09 0.1014E-09 H2,gas 0.9430E-05 1.0000 0.2942E-06 0.2942E-06 H2S,gas 0.1139E-06 0.9998 0.3553E-08 0.3554E-08 S2,gas 0.1822E-27 1.0000 0.5682E-29 0.5682E-29 CO,gas 0.5089E-15 1.0000 0.1587E-16 0.1587E-16 SO3,gas 0.5347E-46 1.0000 0.1668E-47 0.1668E-47 O2,gas 0.5394E-02 1.0000 0.1682E-03 0.1682E-03 SO2,gas 0.2194E-23 1.0000 0.6843E-25 0.6843E-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 -0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.57 -7.76 -2.587 0.10588E+05 -6.761 3 CH4,gas 3.97 -7.03 -10.99 -2.748 0.14998E+05 -9.994 4 H2,gas 9.42 1.89 -7.53 -4.304 0.10275E+05 -6.531 5 H2S,gas -6.90 -16.35 -9.45 -4.725 0.12892E+05 -8.449 6 S2,gas -6.24 -36.48 -30.25 -4.653 0.41263E+05 -29.245 7 CO,gas 5.11 -12.69 -17.80 -5.477 0.24283E+05 -16.799 8 SO3,gas 24.88 -23.90 -48.78 -12.194 0.66547E+05 -47.778 9 O2,gas 66.26 -3.77 -70.03 -46.688 0.95544E+05 -69.032 10 SO2,gas 4.15 -22.01 -26.16 -6.977 0.35696E+05 -25.165 11 HCl,gas 7.30 -13.47 -20.77 -10.385 0.28338E+05 -20.771 19 ankerite -0.28 -4.80 -4.52 -0.753 0.61646E+04 22 aragonite 2.03 -0.17 -2.20 -0.732 0.29953E+04 23 brucite 16.44 14.44 -1.99 -0.399 0.27186E+04 24 calcite 1.87 -0.17 -2.04 -0.679 0.27780E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12998E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14560E+04 29 coesite -3.00 -6.00 -3.00 -0.998 0.40864E+04 31 cristobalite -3.11 -6.00 -2.89 -0.962 0.39376E+04 35 diopside 21.68 16.86 -4.82 -0.482 0.65797E+04 37 dolomite,ordered 3.05 -0.30 -3.34 -0.557 0.45608E+04 55 magnesite 2.40 -0.13 -2.53 -0.843 0.34510E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.94866E+03 59 magnesioferrite 36.36 32.45 -3.92 -0.320 0.53437E+04 70 pyrrhotite -3.74 -6.41 -2.67 -0.889 0.36373E+04 71 pyrrhotiteFe0.875 -6.07 -7.89 -1.82 -0.670 0.24844E+04 72 quartz -3.75 -6.00 -2.25 -0.749 0.30672E+04 77 siderite -1.76 -4.63 -2.87 -0.957 0.39183E+04 81 talc 23.39 19.35 -4.05 -0.238 0.55242E+04 85 tridymite -3.25 -6.00 -2.74 -0.914 0.37411E+04 88 troilite-low -4.00 -6.41 -2.41 -0.802 0.32812E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.00 -2.48 -0.827 0.33865E+04 100 gypsum -4.58 -9.50 -4.91 -1.228 0.67040E+04 105 dolomite,disordered 4.07 -0.30 -4.36 -0.727 0.59521E+04 106 ferrous-oxide 13.53 9.94 -3.59 -0.898 0.48983E+04 110 silica-amorphous -2.46 -6.00 -3.54 -1.178 0.48230E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0380000 g New total amount of reactant added: 0.0390000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0390000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2759660E-03 Osmotic coef. = 0.9913 True ionic strength = .2998997E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.26037E-09 -9.5844 0.25077E-09 -9.6007 0.96315E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13290E-03 -3.8765 0.96301E+00 -0.0164 4 SO4-- 0.20947E-04 -4.6789 0.19012E-04 -4.7210 0.90765E+00 -0.0421 5 HCO3- 0.10792E-04 -4.9669 0.10393E-04 -4.9833 0.96303E+00 -0.0164 6 HS- 0.18397E-06 -6.7353 0.17716E-06 -6.7516 0.96301E+00 -0.0164 7 H4SiO4 0.93378E-06 -6.0298 0.93378E-06 -6.0298 0.10000E+01 0.0000 8 Ca++ 0.18519E-04 -4.7324 0.16807E-04 -4.7745 0.90755E+00 -0.0421 9 Mg++ 0.20280E-04 -4.6929 0.18404E-04 -4.7351 0.90750E+00 -0.0422 10 Fe++ 0.61290E-09 -9.2126 0.55621E-09 -9.2548 0.90751E+00 -0.0421 11 Na+ 0.16021E-03 -3.7953 0.15428E-03 -3.8117 0.96300E+00 -0.0164 12 HSiO3- 0.55817E-06 -6.2532 0.53752E-06 -6.2696 0.96301E+00 -0.0164 13 Ca(HSiO3)+ 0.95792E-10 -10.0187 0.92250E-10 -10.0350 0.96303E+00 -0.0164 14 Mg(HSiO3)+ 0.18653E-09 -9.7293 0.17963E-09 -9.7456 0.96303E+00 -0.0164 15 NaHSiO3,aq 0.56050E-08 -8.2514 0.56050E-08 -8.2514 0.10000E+01 0.0000 16 CH4,aq 0.12452E-12 -12.9047 0.12452E-12 -12.9048 0.99994E+00 0.0000 21 CO,aq 0.15242E-19 -19.8170 0.15242E-19 -19.8170 0.10000E+01 0.0000 22 CO2,aq 0.57094E-08 -8.2434 0.57090E-08 -8.2434 0.99994E+00 0.0000 23 CO3-2 0.21639E-05 -5.6648 0.19641E-05 -5.7068 0.90763E+00 -0.0421 24 CaCO3,aq 0.69899E-07 -7.1555 0.69899E-07 -7.1555 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20157E-08 -8.6956 0.19412E-08 -8.7119 0.96303E+00 -0.0164 26 CaCl+ 0.11809E-08 -8.9278 0.11372E-08 -8.9442 0.96303E+00 -0.0164 27 CaCl2,aq 0.67024E-13 -13.1738 0.67024E-13 -13.1738 0.10000E+01 0.0000 28 CaOH+ 0.10195E-07 -7.9916 0.98182E-08 -8.0080 0.96303E+00 -0.0164 29 CaSO4,aq 0.41128E-07 -7.3859 0.41128E-07 -7.3859 0.10000E+01 0.0000 30 HCl,aq 0.65367E-14 -14.1846 0.65367E-14 -14.1846 0.10000E+01 0.0000 35 FeCl+ 0.52960E-13 -13.2761 0.51002E-13 -13.2924 0.96303E+00 -0.0164 38 FeO,aq 0.34917E-10 -10.4570 0.34917E-10 -10.4570 0.10000E+01 0.0000 39 FeOH+ 0.11206E-08 -8.9505 0.10792E-08 -8.9669 0.96303E+00 -0.0164 40 HFeO2- 0.22974E-09 -9.6388 0.22124E-09 -9.6551 0.96301E+00 -0.0164 41 FeO+ 0.93495E-15 -15.0292 0.90038E-15 -15.0456 0.96303E+00 -0.0164 43 FeO2- 0.15766E-11 -11.8023 0.15183E-11 -11.8186 0.96301E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.23140E-09 -9.6356 0.23138E-09 -9.6357 0.99994E+00 0.0000 46 MgCO3,aq 0.34329E-07 -7.4643 0.34329E-07 -7.4643 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21520E-08 -8.6672 0.20724E-08 -8.6835 0.96303E+00 -0.0164 48 MgCl+ 0.18571E-08 -8.7312 0.17884E-08 -8.7475 0.96303E+00 -0.0164 49 MgOH+ 0.15805E-06 -6.8012 0.15221E-06 -6.8176 0.96303E+00 -0.0164 50 NaCl,aq 0.34172E-08 -8.4663 0.34172E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.38584E-08 -8.4136 0.38584E-08 -8.4136 0.10000E+01 0.0000 53 OH- 0.42228E-04 -4.3744 0.40665E-04 -4.3908 0.96300E+00 -0.0164 56 H2S,aq 0.42989E-09 -9.3666 0.42986E-09 -9.3667 0.99994E+00 0.0000 57 S2-2 0.21593E-16 -16.6657 0.19599E-16 -16.7078 0.90763E+00 -0.0421 63 SO3-2 0.14828E-14 -14.8289 0.13462E-14 -14.8709 0.90783E+00 -0.0420 64 HSO3- 0.55574E-17 -17.2551 0.53519E-17 -17.2715 0.96301E+00 -0.0164 65 HSO4- 0.46815E-12 -12.3296 0.45085E-12 -12.3460 0.96304E+00 -0.0164 67 S2O3-2 0.55516E-16 -16.2556 0.50388E-16 -16.2977 0.90763E+00 -0.0421 Charge balance for all species = 0.2999E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2603685E-09 -.4522767E-04 -.4558626E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000 3 Cl- 0.1380055E-03 0.1380119E-03 0.4892882E+01 5.7242 4 SO4-- 0.2094670E-04 0.2098777E-04 0.2016096E+01 14.4805 5 HCO3- 0.1079218E-04 0.1307022E-04 0.7974995E+00 4.6175 6 HS- 0.1839668E-06 0.1844543E-06 0.6100204E-02 2.8491 7 H4SiO4 0.9337791E-06 0.1497834E-05 0.1439633E+00 -6.0298 8 Ca++ 0.1851948E-04 0.1864399E-04 0.7472055E+00 14.4269 9 Mg++ 0.2027989E-04 0.2047646E-04 0.4978182E+00 14.4663 10 Fe++ 0.6129029E-09 0.2001343E-08 0.1117677E-03 9.9467 11 Na+ 0.1602120E-03 0.1602249E-03 0.3683497E+01 5.7890 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9664002E-03 -.4522689E-04 -.9211733E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550734E+02 0.1774638E-03 0.0000000E+00 3 Cl- 0.1380095E-03 0.1380095E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2632272E-04 0.2098741E-04 0.5335306E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5143598E-06 0.1844511E-06 -.6988109E-06 0.0000000E+00 7 H4SiO4 0.2849700E-03 0.1497808E-05 0.2834722E-03 0.0000000E+00 8 Ca++ 0.1864367E-04 0.1864367E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4439732E-03 0.2047611E-04 0.4234971E-03 0.0000000E+00 10 Fe++ 0.4207745E-04 0.2001308E-08 0.4207545E-04 0.0000000E+00 11 Na+ 0.1602221E-03 0.1602221E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-19 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5704E-06 -6.244 0.2120E-03 -3.674 0.4972 0.6833E-04 hematite 0.1902E-04 -4.721 0.3038E-02 -2.517 7.124 0.5758E-03 lizardite 0.1412E-03 -3.850 0.3912E-01 -1.408 91.73 0.1503E-01 pyrite 0.2318E-05 -5.635 0.2781E-03 -3.556 0.6522 0.5550E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.4024E-02 0.4024E-02 1.0000 -2.395 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9960E+00 0.9960E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.042646 g Volume = 0.015728 cm3 Porosity: 98.4514% V(tot) - V(min): 0.99987E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0390000 g log = -1.4089 Original solution: 999.9992902 g Original solution / Rock added: 25641.01 (Water/Rock Ratio), log = 4.4089 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9947E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5430E-05 1.0005 0.1694E-06 0.1693E-06 CH4,gas 0.3338E-08 1.0008 0.1042E-09 0.1041E-09 H2,gas 0.9551E-05 1.0000 0.2979E-06 0.2979E-06 H2S,gas 0.1143E-06 0.9998 0.3564E-08 0.3565E-08 S2,gas 0.1788E-27 1.0000 0.5576E-29 0.5576E-29 CO,gas 0.5032E-15 1.0000 0.1569E-16 0.1569E-16 SO3,gas 0.5101E-46 1.0000 0.1591E-47 0.1591E-47 O2,gas 0.5260E-02 1.0000 0.1640E-03 0.1640E-03 SO2,gas 0.2119E-23 1.0000 0.6609E-25 0.6609E-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 0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.58 -7.77 -2.590 0.10602E+05 -6.771 3 CH4,gas 3.97 -7.01 -10.98 -2.746 0.14983E+05 -9.982 4 H2,gas 9.42 1.89 -7.53 -4.301 0.10268E+05 -6.526 5 H2S,gas -6.90 -16.35 -9.45 -4.724 0.12890E+05 -8.448 6 S2,gas -6.24 -36.49 -30.25 -4.654 0.41275E+05 -29.254 7 CO,gas 5.11 -12.69 -17.80 -5.478 0.24290E+05 -16.804 8 SO3,gas 24.88 -23.92 -48.80 -12.200 0.66575E+05 -47.798 9 O2,gas 66.26 -3.79 -70.04 -46.695 0.95559E+05 -69.043 10 SO2,gas 4.15 -22.03 -26.18 -6.981 0.35717E+05 -25.180 11 HCl,gas 7.30 -13.48 -20.78 -10.390 0.28350E+05 -20.780 19 ankerite -0.28 -4.79 -4.52 -0.753 0.61618E+04 22 aragonite 2.03 -0.16 -2.19 -0.729 0.29820E+04 23 brucite 16.44 14.47 -1.97 -0.394 0.26887E+04 24 calcite 1.87 -0.16 -2.03 -0.675 0.27647E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12994E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14553E+04 29 coesite -3.00 -6.03 -3.03 -1.009 0.41310E+04 31 cristobalite -3.11 -6.03 -2.92 -0.973 0.39822E+04 35 diopside 21.68 16.83 -4.85 -0.485 0.66115E+04 37 dolomite,ordered 3.05 -0.27 -3.32 -0.554 0.45319E+04 55 magnesite 2.40 -0.12 -2.52 -0.839 0.34355E+04 56 magnetite 28.64 27.95 -0.69 -0.057 0.94493E+03 59 magnesioferrite 36.36 32.47 -3.89 -0.318 0.53139E+04 70 pyrrhotite -3.74 -6.41 -2.66 -0.887 0.36317E+04 71 pyrrhotiteFe0.875 -6.07 -7.88 -1.82 -0.669 0.24802E+04 72 quartz -3.75 -6.03 -2.28 -0.760 0.31118E+04 77 siderite -1.76 -4.64 -2.88 -0.960 0.39288E+04 81 talc 23.39 19.28 -4.11 -0.242 0.56131E+04 85 tridymite -3.25 -6.03 -2.77 -0.925 0.37858E+04 88 troilite-low -4.00 -6.41 -2.40 -0.800 0.32756E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.03 -2.51 -0.838 0.34311E+04 100 gypsum -4.58 -9.50 -4.91 -1.229 0.67045E+04 105 dolomite,disordered 4.07 -0.27 -4.34 -0.724 0.59232E+04 106 ferrous-oxide 13.53 9.95 -3.59 -0.897 0.48946E+04 110 silica-amorphous -2.46 -6.03 -3.57 -1.189 0.48676E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0390000 g New total amount of reactant added: 0.0400000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0400000 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 = .2763381E-03 Osmotic coef. = 0.9913 True ionic strength = .3007359E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.25510E-09 -9.5933 0.24569E-09 -9.6096 0.96313E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13290E-03 -3.8765 0.96298E+00 -0.0164 4 SO4-- 0.20816E-04 -4.6816 0.18892E-04 -4.7237 0.90756E+00 -0.0421 5 HCO3- 0.10753E-04 -4.9685 0.10355E-04 -4.9848 0.96300E+00 -0.0164 6 HS- 0.18837E-06 -6.7250 0.18140E-06 -6.7414 0.96299E+00 -0.0164 7 H4SiO4 0.86556E-06 -6.0627 0.86556E-06 -6.0627 0.10000E+01 0.0000 8 Ca++ 0.18625E-04 -4.7299 0.16901E-04 -4.7721 0.90745E+00 -0.0422 9 Mg++ 0.20482E-04 -4.6886 0.18585E-04 -4.7308 0.90740E+00 -0.0422 10 Fe++ 0.59210E-09 -9.2276 0.53727E-09 -9.2698 0.90741E+00 -0.0422 11 Na+ 0.16022E-03 -3.7953 0.15428E-03 -3.8117 0.96298E+00 -0.0164 12 HSiO3- 0.52811E-06 -6.2773 0.50856E-06 -6.2937 0.96298E+00 -0.0164 13 Ca(HSiO3)+ 0.91138E-10 -10.0403 0.87766E-10 -10.0567 0.96300E+00 -0.0164 14 Mg(HSiO3)+ 0.17822E-09 -9.7490 0.17162E-09 -9.7654 0.96300E+00 -0.0164 15 NaHSiO3,aq 0.53030E-08 -8.2755 0.53030E-08 -8.2755 0.10000E+01 0.0000 16 CH4,aq 0.12785E-12 -12.8933 0.12784E-12 -12.8933 0.99994E+00 0.0000 21 CO,aq 0.15067E-19 -19.8220 0.15067E-19 -19.8220 0.10000E+01 0.0000 22 CO2,aq 0.55731E-08 -8.2539 0.55728E-08 -8.2539 0.99994E+00 0.0000 23 CO3-2 0.22008E-05 -5.6574 0.19973E-05 -5.6995 0.90753E+00 -0.0421 24 CaCO3,aq 0.71479E-07 -7.1458 0.71479E-07 -7.1458 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20195E-08 -8.6947 0.19448E-08 -8.7111 0.96300E+00 -0.0164 26 CaCl+ 0.11875E-08 -8.9254 0.11435E-08 -8.9418 0.96300E+00 -0.0164 27 CaCl2,aq 0.67394E-13 -13.1714 0.67394E-13 -13.1714 0.10000E+01 0.0000 28 CaOH+ 0.10464E-07 -7.9803 0.10077E-07 -7.9967 0.96300E+00 -0.0164 29 CaSO4,aq 0.41094E-07 -7.3862 0.41094E-07 -7.3862 0.10000E+01 0.0000 30 HCl,aq 0.64040E-14 -14.1935 0.64040E-14 -14.1935 0.10000E+01 0.0000 35 FeCl+ 0.51157E-13 -13.2911 0.49264E-13 -13.3075 0.96300E+00 -0.0164 38 FeO,aq 0.35138E-10 -10.4542 0.35138E-10 -10.4542 0.10000E+01 0.0000 39 FeOH+ 0.11049E-08 -8.9567 0.10640E-08 -8.9730 0.96300E+00 -0.0164 40 HFeO2- 0.23598E-09 -9.6271 0.22725E-09 -9.6435 0.96298E+00 -0.0164 41 FeO+ 0.91602E-15 -15.0381 0.88213E-15 -15.0545 0.96300E+00 -0.0164 43 FeO2- 0.16093E-11 -11.7934 0.15497E-11 -11.8098 0.96298E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.23434E-09 -9.6302 0.23432E-09 -9.6302 0.99994E+00 0.0000 46 MgCO3,aq 0.35254E-07 -7.4528 0.35254E-07 -7.4528 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21652E-08 -8.6645 0.20851E-08 -8.6809 0.96300E+00 -0.0164 48 MgCl+ 0.18754E-08 -8.7269 0.18060E-08 -8.7433 0.96300E+00 -0.0164 49 MgOH+ 0.16292E-06 -6.7880 0.15689E-06 -6.8044 0.96300E+00 -0.0164 50 NaCl,aq 0.34171E-08 -8.4663 0.34171E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.39382E-08 -8.4047 0.39382E-08 -8.4047 0.10000E+01 0.0000 53 OH- 0.43103E-04 -4.3655 0.41507E-04 -4.3819 0.96297E+00 -0.0164 56 H2S,aq 0.43125E-09 -9.3653 0.43122E-09 -9.3653 0.99994E+00 0.0000 57 S2-2 0.22357E-16 -16.6506 0.20290E-16 -16.6927 0.90753E+00 -0.0421 63 SO3-2 0.14923E-14 -14.8261 0.13546E-14 -14.8682 0.90773E+00 -0.0420 64 HSO3- 0.54791E-17 -17.2613 0.52763E-17 -17.2777 0.96298E+00 -0.0164 65 HSO4- 0.45576E-12 -12.3413 0.43890E-12 -12.3576 0.96302E+00 -0.0164 67 S2O3-2 0.55344E-16 -16.2569 0.50226E-16 -16.2991 0.90753E+00 -0.0421 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2550978E-09 -.4611686E-04 -.4648250E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000 3 Cl- 0.1380064E-03 0.1380128E-03 0.4892914E+01 5.7331 4 SO4-- 0.2081595E-04 0.2085699E-04 0.2003533E+01 14.4955 5 HCO3- 0.1075289E-04 0.1307023E-04 0.7974996E+00 4.6248 6 HS- 0.1883713E-06 0.1888608E-06 0.6245936E-02 2.8682 7 H4SiO4 0.8655618E-06 0.1399243E-05 0.1344873E+00 -6.0627 8 Ca++ 0.1862465E-04 0.1875099E-04 0.7514935E+00 14.4471 9 Mg++ 0.2048164E-04 0.2068403E-04 0.5028645E+00 14.4884 10 Fe++ 0.5920960E-09 0.1971296E-08 0.1100897E-03 9.9494 11 Na+ 0.1602161E-03 0.1602288E-03 0.3683587E+01 5.7979 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9915140E-03 -.4611606E-04 -.9453980E-03 0.0000000E+00 2 H2O 0.5550751E+02 0.5550733E+02 0.1821794E-03 0.0000000E+00 3 Cl- 0.1380105E-03 0.1380105E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2634370E-04 0.2085663E-04 0.5487071E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5275485E-06 0.1888576E-06 -.7164061E-06 0.0000000E+00 7 H4SiO4 0.2922770E-03 0.1399219E-05 0.2908777E-03 0.0000000E+00 8 Ca++ 0.1875066E-04 0.1875066E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4553571E-03 0.2068367E-04 0.4346735E-03 0.0000000E+00 10 Fe++ 0.4315636E-04 0.1971262E-08 0.4315439E-04 0.0000000E+00 11 Na+ 0.1602260E-03 0.1602260E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0400000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5477E-06 -6.261 0.2036E-03 -3.691 0.4652 0.6561E-04 hematite 0.1956E-04 -4.709 0.3124E-02 -2.505 7.139 0.5922E-03 lizardite 0.1449E-03 -3.839 0.4015E-01 -1.396 91.74 0.1542E-01 pyrite 0.2385E-05 -5.622 0.2862E-03 -3.543 0.6539 0.5710E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.3766E-02 0.3766E-02 1.0000 -2.424 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9962E+00 0.9962E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.043764 g Volume = 0.016140 cm3 Porosity: 98.4115% V(tot) - V(min): 0.99986E+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: 0.0400000 g log = -1.3979 Original solution: 999.9992902 g Original solution / Rock added: 24999.98 (Water/Rock Ratio), log = 4.3979 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 0.9949E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5301E-05 1.0005 0.1654E-06 0.1653E-06 CH4,gas 0.3428E-08 1.0008 0.1070E-09 0.1069E-09 H2,gas 0.9674E-05 1.0000 0.3017E-06 0.3017E-06 H2S,gas 0.1147E-06 0.9998 0.3576E-08 0.3576E-08 S2,gas 0.1754E-27 1.0000 0.5471E-29 0.5471E-29 CO,gas 0.4975E-15 1.0000 0.1551E-16 0.1551E-16 SO3,gas 0.4866E-46 1.0000 0.1517E-47 0.1517E-47 O2,gas 0.5130E-02 1.0000 0.1600E-03 0.1600E-03 SO2,gas 0.2047E-23 1.0000 0.6384E-25 0.6384E-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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.59 -7.78 -2.594 0.10616E+05 -6.781 3 CH4,gas 3.97 -7.00 -10.97 -2.743 0.14967E+05 -9.971 4 H2,gas 9.42 1.90 -7.52 -4.297 0.10260E+05 -6.520 5 H2S,gas -6.90 -16.35 -9.45 -4.723 0.12888E+05 -8.447 6 S2,gas -6.24 -36.50 -30.26 -4.656 0.41286E+05 -29.262 7 CO,gas 5.11 -12.70 -17.81 -5.480 0.24297E+05 -16.809 8 SO3,gas 24.88 -23.94 -48.82 -12.205 0.66603E+05 -47.819 9 O2,gas 66.26 -3.80 -70.05 -46.703 0.95574E+05 -69.054 10 SO2,gas 4.15 -22.04 -26.19 -6.985 0.35737E+05 -25.195 11 HCl,gas 7.30 -13.49 -20.79 -10.394 0.28362E+05 -20.789 19 ankerite -0.28 -4.79 -4.51 -0.752 0.61591E+04 22 aragonite 2.03 -0.15 -2.18 -0.725 0.29687E+04 23 brucite 16.44 14.49 -1.95 -0.390 0.26587E+04 24 calcite 1.87 -0.15 -2.02 -0.672 0.27514E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12991E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14547E+04 29 coesite -3.00 -6.06 -3.06 -1.020 0.41760E+04 31 cristobalite -3.11 -6.06 -2.95 -0.984 0.40272E+04 35 diopside 21.68 16.81 -4.87 -0.487 0.66437E+04 37 dolomite,ordered 3.05 -0.25 -3.30 -0.550 0.45029E+04 55 magnesite 2.40 -0.11 -2.51 -0.836 0.34197E+04 56 magnetite 28.64 27.95 -0.69 -0.056 0.94119E+03 59 magnesioferrite 36.36 32.49 -3.87 -0.316 0.52838E+04 70 pyrrhotite -3.74 -6.40 -2.66 -0.886 0.36261E+04 71 pyrrhotiteFe0.875 -6.07 -7.88 -1.81 -0.667 0.24760E+04 72 quartz -3.75 -6.06 -2.31 -0.771 0.31568E+04 77 siderite -1.76 -4.65 -2.89 -0.963 0.39394E+04 81 talc 23.39 19.21 -4.18 -0.246 0.57027E+04 85 tridymite -3.25 -6.06 -2.81 -0.936 0.38307E+04 88 troilite-low -4.00 -6.40 -2.40 -0.799 0.32700E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.06 -2.55 -0.849 0.34760E+04 100 gypsum -4.58 -9.50 -4.91 -1.229 0.67049E+04 105 dolomite,disordered 4.07 -0.25 -4.32 -0.720 0.58942E+04 106 ferrous-oxide 13.53 9.95 -3.58 -0.896 0.48908E+04 110 silica-amorphous -2.46 -6.06 -3.60 -1.200 0.49126E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0400000 g New total amount of reactant added: 0.0410000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3003E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0410000 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 = .2767302E-03 Osmotic coef. = 0.9913 True ionic strength = .3016014E-03 Chg. balance for total moles = 0.3003E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.24994E-09 -9.6022 0.24072E-09 -9.6185 0.96310E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13290E-03 -3.8765 0.96296E+00 -0.0164 4 SO4-- 0.20685E-04 -4.6843 0.18771E-04 -4.7265 0.90746E+00 -0.0422 5 HCO3- 0.10713E-04 -4.9701 0.10316E-04 -4.9865 0.96297E+00 -0.0164 6 HS- 0.19288E-06 -6.7147 0.18573E-06 -6.7311 0.96296E+00 -0.0164 7 H4SiO4 0.80193E-06 -6.0959 0.80193E-06 -6.0959 0.10000E+01 0.0000 8 Ca++ 0.18730E-04 -4.7275 0.16995E-04 -4.7697 0.90735E+00 -0.0422 9 Mg++ 0.20693E-04 -4.6842 0.18775E-04 -4.7264 0.90730E+00 -0.0423 10 Fe++ 0.57202E-09 -9.2426 0.51900E-09 -9.2848 0.90731E+00 -0.0422 11 Na+ 0.16022E-03 -3.7953 0.15428E-03 -3.8117 0.96295E+00 -0.0164 12 HSiO3- 0.49941E-06 -6.3015 0.48091E-06 -6.3179 0.96296E+00 -0.0164 13 Ca(HSiO3)+ 0.86663E-10 -10.0622 0.83454E-10 -10.0786 0.96298E+00 -0.0164 14 Mg(HSiO3)+ 0.17025E-09 -9.7689 0.16395E-09 -9.7853 0.96298E+00 -0.0164 15 NaHSiO3,aq 0.50147E-08 -8.2998 0.50147E-08 -8.2998 0.10000E+01 0.0000 16 CH4,aq 0.13125E-12 -12.8819 0.13124E-12 -12.8819 0.99994E+00 0.0000 21 CO,aq 0.14894E-19 -19.8270 0.14894E-19 -19.8270 0.10000E+01 0.0000 22 CO2,aq 0.54399E-08 -8.2644 0.54396E-08 -8.2644 0.99994E+00 0.0000 23 CO3-2 0.22382E-05 -5.6501 0.20310E-05 -5.6923 0.90743E+00 -0.0422 24 CaCO3,aq 0.73087E-07 -7.1362 0.73087E-07 -7.1362 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20232E-08 -8.6940 0.19483E-08 -8.7103 0.96298E+00 -0.0164 26 CaCl+ 0.11940E-08 -8.9230 0.11498E-08 -8.9394 0.96298E+00 -0.0164 27 CaCl2,aq 0.67764E-13 -13.1690 0.67764E-13 -13.1690 0.10000E+01 0.0000 28 CaOH+ 0.10740E-07 -7.9690 0.10342E-07 -7.9854 0.96298E+00 -0.0164 29 CaSO4,aq 0.41058E-07 -7.3866 0.41058E-07 -7.3866 0.10000E+01 0.0000 30 HCl,aq 0.62742E-14 -14.2024 0.62742E-14 -14.2024 0.10000E+01 0.0000 35 FeCl+ 0.49417E-13 -13.3061 0.47588E-13 -13.3225 0.96298E+00 -0.0164 38 FeO,aq 0.35360E-10 -10.4515 0.35360E-10 -10.4515 0.10000E+01 0.0000 39 FeOH+ 0.10894E-08 -8.9628 0.10491E-08 -8.9792 0.96298E+00 -0.0164 40 HFeO2- 0.24239E-09 -9.6155 0.23341E-09 -9.6319 0.96296E+00 -0.0164 41 FeO+ 0.89750E-15 -15.0470 0.86427E-15 -15.0633 0.96298E+00 -0.0164 43 FeO2- 0.16426E-11 -11.7845 0.15817E-11 -11.8009 0.96296E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.23731E-09 -9.6247 0.23730E-09 -9.6247 0.99994E+00 0.0000 46 MgCO3,aq 0.36215E-07 -7.4411 0.36215E-07 -7.4411 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21792E-08 -8.6617 0.20986E-08 -8.6781 0.96298E+00 -0.0164 48 MgCl+ 0.18945E-08 -8.7225 0.18244E-08 -8.7389 0.96298E+00 -0.0164 49 MgOH+ 0.16798E-06 -6.7747 0.16176E-06 -6.7911 0.96298E+00 -0.0164 50 NaCl,aq 0.34170E-08 -8.4664 0.34170E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.40196E-08 -8.3958 0.40196E-08 -8.3958 0.10000E+01 0.0000 53 OH- 0.43995E-04 -4.3566 0.42364E-04 -4.3730 0.96295E+00 -0.0164 56 H2S,aq 0.43261E-09 -9.3639 0.43258E-09 -9.3639 0.99994E+00 0.0000 57 S2-2 0.23147E-16 -16.6355 0.21004E-16 -16.6777 0.90743E+00 -0.0422 63 SO3-2 0.15017E-14 -14.8234 0.13630E-14 -14.8655 0.90763E+00 -0.0421 64 HSO3- 0.54017E-17 -17.2675 0.52017E-17 -17.2839 0.96296E+00 -0.0164 65 HSO4- 0.44369E-12 -12.3529 0.42727E-12 -12.3693 0.96299E+00 -0.0164 67 S2O3-2 0.55171E-16 -16.2583 0.50063E-16 -16.3005 0.90743E+00 -0.0422 Charge balance for all species = 0.3000E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2499394E-09 -.4702536E-04 -.4739820E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000 3 Cl- 0.1380073E-03 0.1380138E-03 0.4892947E+01 5.7420 4 SO4-- 0.2068533E-04 0.2072633E-04 0.1990982E+01 14.5105 5 HCO3- 0.1071308E-04 0.1307023E-04 0.7974997E+00 4.6320 6 HS- 0.1928771E-06 0.1933687E-06 0.6395019E-02 2.8874 7 H4SiO4 0.8019328E-06 0.1306617E-05 0.1255846E+00 -6.0959 8 Ca++ 0.1872979E-04 0.1885798E-04 0.7557816E+00 14.4673 9 Mg++ 0.2069298E-04 0.2090142E-04 0.5081497E+00 14.5106 10 Fe++ 0.5720220E-09 0.1942394E-08 0.1084756E-03 9.9522 11 Na+ 0.1602202E-03 0.1602327E-03 0.3683676E+01 5.8068 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1016628E-02 -.4702453E-04 -.9696034E-03 0.0000000E+00 2 H2O 0.5550751E+02 0.5550732E+02 0.1868914E-03 0.0000000E+00 3 Cl- 0.1380114E-03 0.1380114E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2636468E-04 0.2072597E-04 0.5638713E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5407372E-06 0.1933654E-06 -.7341026E-06 0.0000000E+00 7 H4SiO4 0.2995839E-03 0.1306594E-05 0.2982773E-03 0.0000000E+00 8 Ca++ 0.1885765E-04 0.1885765E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4667411E-03 0.2090106E-04 0.4458400E-03 0.0000000E+00 10 Fe++ 0.4423527E-04 0.1942360E-08 0.4423332E-04 0.0000000E+00 11 Na+ 0.1602299E-03 0.1602299E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1491E-18 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0410000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5253E-06 -6.280 0.1953E-03 -3.709 0.4351 0.6293E-04 hematite 0.2010E-04 -4.697 0.3210E-02 -2.493 7.153 0.6085E-03 lizardite 0.1486E-03 -3.828 0.4118E-01 -1.385 91.76 0.1582E-01 pyrite 0.2452E-05 -5.610 0.2942E-03 -3.531 0.6556 0.5870E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.3522E-02 0.3522E-02 1.0000 -2.453 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9965E+00 0.9965E+00 1.0000 -0.002 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.044882 g Volume = 0.016551 cm3 Porosity: 98.3716% V(tot) - V(min): 0.99985E+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: 0.0410000 g log = -1.3872 Original solution: 999.9992902 g Original solution / Rock added: 24390.23 (Water/Rock Ratio), log = 4.3872 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 0.9950E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5175E-05 1.0005 0.1614E-06 0.1614E-06 CH4,gas 0.3520E-08 1.0008 0.1098E-09 0.1097E-09 H2,gas 0.9798E-05 1.0000 0.3055E-06 0.3055E-06 H2S,gas 0.1151E-06 0.9998 0.3587E-08 0.3588E-08 S2,gas 0.1722E-27 1.0000 0.5368E-29 0.5368E-29 CO,gas 0.4918E-15 1.0000 0.1533E-16 0.1533E-16 SO3,gas 0.4642E-46 1.0000 0.1447E-47 0.1447E-47 O2,gas 0.5002E-02 1.0000 0.1560E-03 0.1560E-03 SO2,gas 0.1978E-23 1.0000 0.6166E-25 0.6166E-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 -0.96938E-11 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.60 -7.79 -2.597 0.10631E+05 -6.792 3 CH4,gas 3.97 -6.99 -10.96 -2.740 0.14952E+05 -9.959 4 H2,gas 9.42 1.90 -7.51 -4.294 0.10253E+05 -6.515 5 H2S,gas -6.90 -16.35 -9.45 -4.723 0.12886E+05 -8.445 6 S2,gas -6.24 -36.51 -30.27 -4.657 0.41297E+05 -29.270 7 CO,gas 5.11 -12.70 -17.81 -5.481 0.24304E+05 -16.814 8 SO3,gas 24.88 -23.96 -48.84 -12.210 0.66631E+05 -47.839 9 O2,gas 66.26 -3.81 -70.06 -46.710 0.95589E+05 -69.065 10 SO2,gas 4.15 -22.06 -26.21 -6.989 0.35758E+05 -25.210 11 HCl,gas 7.30 -13.49 -20.80 -10.399 0.28374E+05 -20.798 19 ankerite -0.28 -4.79 -4.51 -0.752 0.61565E+04 22 aragonite 2.03 -0.14 -2.17 -0.722 0.29555E+04 23 brucite 16.44 14.51 -1.93 -0.385 0.26284E+04 24 calcite 1.87 -0.14 -2.01 -0.669 0.27383E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12988E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14541E+04 29 coesite -3.00 -6.10 -3.09 -1.031 0.42212E+04 31 cristobalite -3.11 -6.10 -2.99 -0.995 0.40724E+04 35 diopside 21.68 16.79 -4.89 -0.489 0.66765E+04 37 dolomite,ordered 3.05 -0.23 -3.28 -0.547 0.44738E+04 55 magnesite 2.40 -0.09 -2.49 -0.832 0.34038E+04 56 magnetite 28.64 27.95 -0.69 -0.056 0.93745E+03 59 magnesioferrite 36.36 32.51 -3.85 -0.314 0.52535E+04 70 pyrrhotite -3.74 -6.40 -2.65 -0.885 0.36205E+04 71 pyrrhotiteFe0.875 -6.07 -7.88 -1.81 -0.666 0.24718E+04 72 quartz -3.75 -6.10 -2.35 -0.782 0.32020E+04 77 siderite -1.76 -4.65 -2.90 -0.965 0.39500E+04 81 talc 23.39 19.15 -4.25 -0.250 0.57929E+04 85 tridymite -3.25 -6.10 -2.84 -0.947 0.38759E+04 88 troilite-low -4.00 -6.40 -2.39 -0.798 0.32644E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.10 -2.58 -0.860 0.35213E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67055E+04 105 dolomite,disordered 4.07 -0.23 -4.30 -0.717 0.58651E+04 106 ferrous-oxide 13.53 9.95 -3.58 -0.896 0.48871E+04 110 silica-amorphous -2.46 -6.10 -3.63 -1.211 0.49578E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0410000 g New total amount of reactant added: 0.0420000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3005E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0420000 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 = .2771420E-03 Osmotic coef. = 0.9913 True ionic strength = .3024961E-03 Chg. balance for total moles = 0.3005E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.24489E-09 -9.6110 0.23585E-09 -9.6274 0.96307E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13289E-03 -3.8765 0.96293E+00 -0.0164 4 SO4-- 0.20555E-04 -4.6871 0.18651E-04 -4.7293 0.90735E+00 -0.0422 5 HCO3- 0.10673E-04 -4.9717 0.10277E-04 -4.9881 0.96295E+00 -0.0164 6 HS- 0.19748E-06 -6.7045 0.19016E-06 -6.7209 0.96293E+00 -0.0164 7 H4SiO4 0.74266E-06 -6.1292 0.74266E-06 -6.1292 0.10000E+01 0.0000 8 Ca++ 0.18835E-04 -4.7250 0.17088E-04 -4.7673 0.90725E+00 -0.0423 9 Mg++ 0.20914E-04 -4.6796 0.18973E-04 -4.7219 0.90719E+00 -0.0423 10 Fe++ 0.55267E-09 -9.2575 0.50138E-09 -9.2998 0.90721E+00 -0.0423 11 Na+ 0.16022E-03 -3.7953 0.15428E-03 -3.8117 0.96292E+00 -0.0164 12 HSiO3- 0.47206E-06 -6.3260 0.45456E-06 -6.3424 0.96293E+00 -0.0164 13 Ca(HSiO3)+ 0.82366E-10 -10.0843 0.79314E-10 -10.1006 0.96295E+00 -0.0164 14 Mg(HSiO3)+ 0.16263E-09 -9.7888 0.15660E-09 -9.8052 0.96295E+00 -0.0164 15 NaHSiO3,aq 0.47399E-08 -8.3242 0.47399E-08 -8.3242 0.10000E+01 0.0000 16 CH4,aq 0.13474E-12 -12.8705 0.13473E-12 -12.8705 0.99994E+00 0.0000 21 CO,aq 0.14722E-19 -19.8320 0.14722E-19 -19.8320 0.10000E+01 0.0000 22 CO2,aq 0.53097E-08 -8.2749 0.53094E-08 -8.2750 0.99994E+00 0.0000 23 CO3-2 0.22760E-05 -5.6428 0.20651E-05 -5.6851 0.90732E+00 -0.0422 24 CaCO3,aq 0.74720E-07 -7.1266 0.74720E-07 -7.1266 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20267E-08 -8.6932 0.19516E-08 -8.7096 0.96295E+00 -0.0164 26 CaCl+ 0.12006E-08 -8.9206 0.11561E-08 -8.9370 0.96295E+00 -0.0164 27 CaCl2,aq 0.68134E-13 -13.1666 0.68134E-13 -13.1666 0.10000E+01 0.0000 28 CaOH+ 0.11022E-07 -7.9577 0.10614E-07 -7.9741 0.96295E+00 -0.0164 29 CaSO4,aq 0.41019E-07 -7.3870 0.41019E-07 -7.3870 0.10000E+01 0.0000 30 HCl,aq 0.61473E-14 -14.2113 0.61473E-14 -14.2113 0.10000E+01 0.0000 35 FeCl+ 0.47740E-13 -13.3211 0.45971E-13 -13.3375 0.96295E+00 -0.0164 38 FeO,aq 0.35584E-10 -10.4487 0.35584E-10 -10.4487 0.10000E+01 0.0000 39 FeOH+ 0.10742E-08 -8.9689 0.10344E-08 -8.9853 0.96295E+00 -0.0164 40 HFeO2- 0.24896E-09 -9.6039 0.23973E-09 -9.6203 0.96293E+00 -0.0164 41 FeO+ 0.87939E-15 -15.0558 0.84680E-15 -15.0722 0.96295E+00 -0.0164 43 FeO2- 0.16765E-11 -11.7756 0.16143E-11 -11.7920 0.96293E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.24032E-09 -9.6192 0.24031E-09 -9.6192 0.99994E+00 0.0000 46 MgCO3,aq 0.37210E-07 -7.4293 0.37210E-07 -7.4293 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21940E-08 -8.6588 0.21127E-08 -8.6752 0.96295E+00 -0.0164 48 MgCl+ 0.19145E-08 -8.7179 0.18436E-08 -8.7343 0.96295E+00 -0.0164 49 MgOH+ 0.17326E-06 -6.7613 0.16684E-06 -6.7777 0.96295E+00 -0.0164 50 NaCl,aq 0.34170E-08 -8.4664 0.34170E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.41025E-08 -8.3870 0.41025E-08 -8.3870 0.10000E+01 0.0000 53 OH- 0.44904E-04 -4.3477 0.43238E-04 -4.3641 0.96292E+00 -0.0164 56 H2S,aq 0.43398E-09 -9.3625 0.43395E-09 -9.3626 0.99994E+00 0.0000 57 S2-2 0.23963E-16 -16.6205 0.21742E-16 -16.6627 0.90732E+00 -0.0422 63 SO3-2 0.15112E-14 -14.8207 0.13715E-14 -14.8628 0.90753E+00 -0.0421 64 HSO3- 0.53255E-17 -17.2736 0.51280E-17 -17.2900 0.96293E+00 -0.0164 65 HSO4- 0.43195E-12 -12.3646 0.41595E-12 -12.3810 0.96296E+00 -0.0164 67 S2O3-2 0.54996E-16 -16.2597 0.49899E-16 -16.3019 0.90732E+00 -0.0422 Charge balance for all species = 0.2997E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2448941E-09 -.4795286E-04 -.4833306E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000 3 Cl- 0.1380082E-03 0.1380147E-03 0.4892980E+01 5.7509 4 SO4-- 0.2055487E-04 0.2059583E-04 0.1978446E+01 14.5254 5 HCO3- 0.1067279E-04 0.1307023E-04 0.7974998E+00 4.6392 6 HS- 0.1974835E-06 0.1979773E-06 0.6547432E-02 2.9065 7 H4SiO4 0.7426639E-06 0.1219706E-05 0.1172312E+00 -6.1292 8 Ca++ 0.1883490E-04 0.1896497E-04 0.7600697E+00 14.4874 9 Mg++ 0.2091378E-04 0.2112852E-04 0.5136709E+00 14.5329 10 Fe++ 0.5526664E-09 0.1914627E-08 0.1069250E-03 9.9549 11 Na+ 0.1602243E-03 0.1602366E-03 0.3683766E+01 5.8157 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1041742E-02 -.4795201E-04 -.9937897E-03 0.0000000E+00 2 H2O 0.5550751E+02 0.5550732E+02 0.1915997E-03 0.0000000E+00 3 Cl- 0.1380123E-03 0.1380123E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2638566E-04 0.2059547E-04 0.5790196E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5539259E-06 0.1979738E-06 -.7518998E-06 0.0000000E+00 7 H4SiO4 0.3068908E-03 0.1219685E-05 0.3056711E-03 0.0000000E+00 8 Ca++ 0.1896464E-04 0.1896464E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4781250E-03 0.2112815E-04 0.4569968E-03 0.0000000E+00 10 Fe++ 0.4531418E-04 0.1914593E-08 0.4531226E-04 0.0000000E+00 11 Na+ 0.1602338E-03 0.1602338E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0420000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.5033E-06 -6.298 0.1871E-03 -3.728 0.4067 0.6029E-04 hematite 0.2064E-04 -4.685 0.3296E-02 -2.482 7.167 0.6248E-03 lizardite 0.1523E-03 -3.817 0.4221E-01 -1.375 91.77 0.1622E-01 pyrite 0.2519E-05 -5.599 0.3022E-03 -3.520 0.6571 0.6030E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.3293E-02 0.3293E-02 1.0000 -2.482 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9967E+00 0.9967E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.045998 g Volume = 0.016962 cm3 Porosity: 98.3318% V(tot) - V(min): 0.99984E+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: 0.0420000 g log = -1.3768 Original solution: 999.9992902 g Original solution / Rock added: 23809.51 (Water/Rock Ratio), log = 4.3768 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 0.9951E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5052E-05 1.0005 0.1576E-06 0.1575E-06 CH4,gas 0.3614E-08 1.0008 0.1127E-09 0.1127E-09 H2,gas 0.9924E-05 1.0000 0.3094E-06 0.3094E-06 H2S,gas 0.1154E-06 0.9998 0.3598E-08 0.3599E-08 S2,gas 0.1690E-27 1.0000 0.5268E-29 0.5268E-29 CO,gas 0.4862E-15 1.0000 0.1516E-16 0.1516E-16 SO3,gas 0.4428E-46 1.0000 0.1380E-47 0.1380E-47 O2,gas 0.4879E-02 1.0000 0.1521E-03 0.1521E-03 SO2,gas 0.1910E-23 1.0000 0.5956E-25 0.5956E-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 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.62 -7.80 -2.601 0.10645E+05 -6.803 3 CH4,gas 3.97 -6.98 -10.95 -2.737 0.14936E+05 -9.948 4 H2,gas 9.42 1.91 -7.51 -4.291 0.10245E+05 -6.510 5 H2S,gas -6.90 -16.35 -9.44 -4.722 0.12884E+05 -8.444 6 S2,gas -6.24 -36.51 -30.28 -4.658 0.41308E+05 -29.278 7 CO,gas 5.11 -12.71 -17.82 -5.483 0.24311E+05 -16.819 8 SO3,gas 24.88 -23.98 -48.86 -12.215 0.66659E+05 -47.860 9 O2,gas 66.26 -3.82 -70.08 -46.717 0.95603E+05 -69.076 10 SO2,gas 4.15 -22.08 -26.23 -6.993 0.35778E+05 -25.225 11 HCl,gas 7.30 -13.50 -20.81 -10.403 0.28386E+05 -20.807 19 ankerite -0.28 -4.79 -4.51 -0.752 0.61540E+04 22 aragonite 2.03 -0.13 -2.16 -0.719 0.29424E+04 23 brucite 16.44 14.53 -1.90 -0.381 0.25980E+04 24 calcite 1.87 -0.13 -2.00 -0.666 0.27252E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12986E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14536E+04 29 coesite -3.00 -6.13 -3.13 -1.042 0.42667E+04 31 cristobalite -3.11 -6.13 -3.02 -1.006 0.41179E+04 35 diopside 21.68 16.76 -4.92 -0.492 0.67096E+04 37 dolomite,ordered 3.05 -0.21 -3.26 -0.543 0.44446E+04 55 magnesite 2.40 -0.08 -2.48 -0.828 0.33877E+04 56 magnetite 28.64 27.96 -0.68 -0.056 0.93371E+03 59 magnesioferrite 36.36 32.53 -3.83 -0.313 0.52231E+04 70 pyrrhotite -3.74 -6.39 -2.65 -0.883 0.36149E+04 71 pyrrhotiteFe0.875 -6.07 -7.87 -1.81 -0.665 0.24676E+04 72 quartz -3.75 -6.13 -2.38 -0.793 0.32475E+04 77 siderite -1.76 -4.66 -2.90 -0.968 0.39606E+04 81 talc 23.39 19.08 -4.31 -0.254 0.58836E+04 85 tridymite -3.25 -6.13 -2.87 -0.958 0.39214E+04 88 troilite-low -4.00 -6.39 -2.39 -0.796 0.32588E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.13 -2.61 -0.871 0.35668E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67060E+04 105 dolomite,disordered 4.07 -0.21 -4.28 -0.713 0.58359E+04 106 ferrous-oxide 13.53 9.95 -3.58 -0.895 0.48834E+04 110 silica-amorphous -2.46 -6.13 -3.67 -1.222 0.50033E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0420000 g New total amount of reactant added: 0.0430000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0430000 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 = .2775734E-03 Osmotic coef. = 0.9912 True ionic strength = .3034194E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.23996E-09 -9.6199 0.23109E-09 -9.6362 0.96305E+00 -0.0164 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13289E-03 -3.8765 0.96290E+00 -0.0164 4 SO4-- 0.20425E-04 -4.6898 0.18530E-04 -4.7321 0.90725E+00 -0.0423 5 HCO3- 0.10632E-04 -4.9734 0.10238E-04 -4.9898 0.96292E+00 -0.0164 6 HS- 0.20219E-06 -6.6942 0.19469E-06 -6.7107 0.96290E+00 -0.0164 7 H4SiO4 0.68753E-06 -6.1627 0.68753E-06 -6.1627 0.10000E+01 0.0000 8 Ca++ 0.18940E-04 -4.7226 0.17181E-04 -4.7649 0.90714E+00 -0.0423 9 Mg++ 0.21144E-04 -4.6748 0.19179E-04 -4.7172 0.90709E+00 -0.0424 10 Fe++ 0.53401E-09 -9.2724 0.48440E-09 -9.3148 0.90710E+00 -0.0423 11 Na+ 0.16023E-03 -3.7953 0.15428E-03 -3.8117 0.96290E+00 -0.0164 12 HSiO3- 0.44602E-06 -6.3506 0.42947E-06 -6.3671 0.96290E+00 -0.0164 13 Ca(HSiO3)+ 0.78248E-10 -10.1065 0.75347E-10 -10.1229 0.96292E+00 -0.0164 14 Mg(HSiO3)+ 0.15533E-09 -9.8087 0.14957E-09 -9.8252 0.96292E+00 -0.0164 15 NaHSiO3,aq 0.44783E-08 -8.3489 0.44783E-08 -8.3489 0.10000E+01 0.0000 16 CH4,aq 0.13831E-12 -12.8592 0.13830E-12 -12.8592 0.99994E+00 0.0000 21 CO,aq 0.14551E-19 -19.8371 0.14551E-19 -19.8371 0.10000E+01 0.0000 22 CO2,aq 0.51826E-08 -8.2854 0.51823E-08 -8.2855 0.99994E+00 0.0000 23 CO3-2 0.23142E-05 -5.6356 0.20994E-05 -5.6779 0.90722E+00 -0.0423 24 CaCO3,aq 0.76380E-07 -7.1170 0.76380E-07 -7.1170 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20300E-08 -8.6925 0.19547E-08 -8.7089 0.96292E+00 -0.0164 26 CaCl+ 0.12072E-08 -8.9182 0.11624E-08 -8.9346 0.96292E+00 -0.0164 27 CaCl2,aq 0.68502E-13 -13.1643 0.68502E-13 -13.1643 0.10000E+01 0.0000 28 CaOH+ 0.11311E-07 -7.9465 0.10891E-07 -7.9629 0.96292E+00 -0.0164 29 CaSO4,aq 0.40976E-07 -7.3875 0.40976E-07 -7.3875 0.10000E+01 0.0000 30 HCl,aq 0.60232E-14 -14.2202 0.60232E-14 -14.2202 0.10000E+01 0.0000 35 FeCl+ 0.46124E-13 -13.3361 0.44414E-13 -13.3525 0.96292E+00 -0.0164 38 FeO,aq 0.35809E-10 -10.4460 0.35809E-10 -10.4460 0.10000E+01 0.0000 39 FeOH+ 0.10592E-08 -8.9750 0.10199E-08 -8.9914 0.96292E+00 -0.0164 40 HFeO2- 0.25570E-09 -9.5923 0.24621E-09 -9.6087 0.96290E+00 -0.0164 41 FeO+ 0.86168E-15 -15.0647 0.82973E-15 -15.0811 0.96292E+00 -0.0164 43 FeO2- 0.17111E-11 -11.7667 0.16476E-11 -11.7832 0.96290E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.24337E-09 -9.6137 0.24335E-09 -9.6138 0.99994E+00 0.0000 46 MgCO3,aq 0.38242E-07 -7.4175 0.38242E-07 -7.4175 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22094E-08 -8.6557 0.21274E-08 -8.6721 0.96292E+00 -0.0164 48 MgCl+ 0.19354E-08 -8.7132 0.18636E-08 -8.7296 0.96292E+00 -0.0164 49 MgOH+ 0.17876E-06 -6.7477 0.17213E-06 -6.7641 0.96292E+00 -0.0164 50 NaCl,aq 0.34169E-08 -8.4664 0.34169E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.41869E-08 -8.3781 0.41869E-08 -8.3781 0.10000E+01 0.0000 53 OH- 0.45829E-04 -4.3389 0.44128E-04 -4.3553 0.96289E+00 -0.0164 56 H2S,aq 0.43534E-09 -9.3612 0.43532E-09 -9.3612 0.99994E+00 0.0000 57 S2-2 0.24806E-16 -16.6054 0.22504E-16 -16.6477 0.90722E+00 -0.0423 63 SO3-2 0.15207E-14 -14.8180 0.13799E-14 -14.8602 0.90742E+00 -0.0422 64 HSO3- 0.52502E-17 -17.2798 0.50555E-17 -17.2962 0.96290E+00 -0.0164 65 HSO4- 0.42051E-12 -12.3762 0.40493E-12 -12.3926 0.96294E+00 -0.0164 67 S2O3-2 0.54820E-16 -16.2611 0.49733E-16 -16.3034 0.90722E+00 -0.0423 Charge balance for all species = 0.2997E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2399623E-09 -.4889900E-04 -.4928670E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999873E+06 0.0000 3 Cl- 0.1380091E-03 0.1380156E-03 0.4893013E+01 5.7597 4 SO4-- 0.2042460E-04 0.2046552E-04 0.1965928E+01 14.5403 5 HCO3- 0.1063203E-04 0.1307023E-04 0.7975000E+00 4.6464 6 HS- 0.2021897E-06 0.2026856E-06 0.6703143E-02 2.9256 7 H4SiO4 0.6875286E-06 0.1138260E-05 0.1094031E+00 -6.1627 8 Ca++ 0.1893999E-04 0.1907197E-04 0.7643577E+00 14.5075 9 Mg++ 0.2114388E-04 0.2136518E-04 0.5194245E+00 14.5553 10 Fe++ 0.5340142E-09 0.1887985E-08 0.1054371E-03 9.9576 11 Na+ 0.1602284E-03 0.1602405E-03 0.3683855E+01 5.8245 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1066856E-02 -.4889813E-04 -.1017957E-02 0.0000000E+00 2 H2O 0.5550751E+02 0.5550731E+02 0.1963041E-03 0.0000000E+00 3 Cl- 0.1380132E-03 0.1380132E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2640664E-04 0.2046515E-04 0.5941490E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5671146E-06 0.2026820E-06 -.7697967E-06 0.0000000E+00 7 H4SiO4 0.3141977E-03 0.1138240E-05 0.3130595E-03 0.0000000E+00 8 Ca++ 0.1907163E-04 0.1907163E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4895089E-03 0.2136481E-04 0.4681441E-03 0.0000000E+00 10 Fe++ 0.4639308E-04 0.1887951E-08 0.4639120E-04 0.0000000E+00 11 Na+ 0.1602377E-03 0.1602377E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4066E-19 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0430000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4817E-06 -6.317 0.1791E-03 -3.747 0.3801 0.5771E-04 hematite 0.2118E-04 -4.674 0.3382E-02 -2.471 7.179 0.6411E-03 lizardite 0.1560E-03 -3.807 0.4324E-01 -1.364 91.78 0.1661E-01 pyrite 0.2586E-05 -5.587 0.3102E-03 -3.508 0.6585 0.6190E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.3077E-02 0.3077E-02 1.0000 -2.512 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9969E+00 0.9969E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.047114 g Volume = 0.017373 cm3 Porosity: 98.2921% V(tot) - V(min): 0.99983E+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: 0.0430000 g log = -1.3665 Original solution: 999.9992902 g Original solution / Rock added: 23255.80 (Water/Rock Ratio), log = 4.3665 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 0.9952E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4931E-05 1.0005 0.1538E-06 0.1537E-06 CH4,gas 0.3710E-08 1.0008 0.1157E-09 0.1156E-09 H2,gas 0.1005E-04 1.0000 0.3133E-06 0.3133E-06 H2S,gas 0.1158E-06 0.9998 0.3610E-08 0.3610E-08 S2,gas 0.1658E-27 1.0000 0.5169E-29 0.5169E-29 CO,gas 0.4806E-15 1.0000 0.1498E-16 0.1498E-16 SO3,gas 0.4224E-46 1.0000 0.1317E-47 0.1317E-47 O2,gas 0.4758E-02 1.0000 0.1483E-03 0.1483E-03 SO2,gas 0.1846E-23 1.0000 0.5753E-25 0.5753E-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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.63 -7.81 -2.604 0.10659E+05 -6.813 3 CH4,gas 3.97 -6.97 -10.94 -2.734 0.14921E+05 -9.937 4 H2,gas 9.42 1.91 -7.50 -4.288 0.10238E+05 -6.504 5 H2S,gas -6.90 -16.35 -9.44 -4.721 0.12882E+05 -8.443 6 S2,gas -6.24 -36.52 -30.29 -4.659 0.41320E+05 -29.287 7 CO,gas 5.11 -12.71 -17.82 -5.484 0.24318E+05 -16.824 8 SO3,gas 24.88 -24.00 -48.88 -12.220 0.66687E+05 -47.881 9 O2,gas 66.26 -3.83 -70.09 -46.725 0.95618E+05 -69.087 10 SO2,gas 4.15 -22.09 -26.24 -6.997 0.35799E+05 -25.240 11 HCl,gas 7.30 -13.51 -20.82 -10.408 0.28398E+05 -20.815 19 ankerite -0.28 -4.79 -4.51 -0.752 0.61517E+04 22 aragonite 2.03 -0.12 -2.15 -0.716 0.29294E+04 23 brucite 16.44 14.56 -1.88 -0.376 0.25674E+04 24 calcite 1.87 -0.12 -1.99 -0.663 0.27122E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12983E+04 27 chlorite-Al-free 63.75 62.68 -1.07 -0.044 0.14531E+04 29 coesite -3.00 -6.16 -3.16 -1.054 0.43124E+04 31 cristobalite -3.11 -6.16 -3.05 -1.017 0.41636E+04 35 diopside 21.68 16.74 -4.94 -0.494 0.67431E+04 37 dolomite,ordered 3.05 -0.19 -3.24 -0.539 0.44154E+04 55 magnesite 2.40 -0.07 -2.47 -0.824 0.33715E+04 56 magnetite 28.64 27.96 -0.68 -0.056 0.92998E+03 59 magnesioferrite 36.36 32.56 -3.81 -0.311 0.51926E+04 70 pyrrhotite -3.74 -6.39 -2.65 -0.882 0.36093E+04 71 pyrrhotiteFe0.875 -6.07 -7.87 -1.81 -0.664 0.24634E+04 72 quartz -3.75 -6.16 -2.41 -0.805 0.32932E+04 77 siderite -1.76 -4.67 -2.91 -0.970 0.39712E+04 81 talc 23.39 19.01 -4.38 -0.258 0.59748E+04 85 tridymite -3.25 -6.16 -2.91 -0.969 0.39671E+04 88 troilite-low -4.00 -6.39 -2.38 -0.795 0.32532E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.16 -2.65 -0.883 0.36125E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67066E+04 105 dolomite,disordered 4.07 -0.19 -4.26 -0.709 0.58067E+04 106 ferrous-oxide 13.53 9.96 -3.58 -0.894 0.48796E+04 110 silica-amorphous -2.46 -6.16 -3.70 -1.234 0.50490E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0430000 g New total amount of reactant added: 0.0440000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0440000 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 = .2780240E-03 Osmotic coef. = 0.9912 True ionic strength = .3043707E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.23514E-09 -9.6287 0.22645E-09 -9.6450 0.96302E+00 -0.0164 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13289E-03 -3.8765 0.96287E+00 -0.0164 4 SO4-- 0.20295E-04 -4.6926 0.18410E-04 -4.7349 0.90714E+00 -0.0423 5 HCO3- 0.10591E-04 -4.9751 0.10198E-04 -4.9915 0.96289E+00 -0.0164 6 HS- 0.20699E-06 -6.6840 0.19931E-06 -6.7005 0.96287E+00 -0.0164 7 H4SiO4 0.63630E-06 -6.1963 0.63630E-06 -6.1963 0.10000E+01 0.0000 8 Ca++ 0.19045E-04 -4.7202 0.17274E-04 -4.7626 0.90703E+00 -0.0424 9 Mg++ 0.21383E-04 -4.6699 0.19394E-04 -4.7123 0.90698E+00 -0.0424 10 Fe++ 0.51605E-09 -9.2873 0.46805E-09 -9.3297 0.90699E+00 -0.0424 11 Na+ 0.16023E-03 -3.7952 0.15428E-03 -3.8117 0.96287E+00 -0.0164 12 HSiO3- 0.42127E-06 -6.3754 0.40563E-06 -6.3919 0.96287E+00 -0.0164 13 Ca(HSiO3)+ 0.74307E-10 -10.1290 0.71550E-10 -10.1454 0.96289E+00 -0.0164 14 Mg(HSiO3)+ 0.14835E-09 -9.8287 0.14285E-09 -9.8451 0.96289E+00 -0.0164 15 NaHSiO3,aq 0.42296E-08 -8.3737 0.42296E-08 -8.3737 0.10000E+01 0.0000 16 CH4,aq 0.14196E-12 -12.8478 0.14195E-12 -12.8479 0.99993E+00 0.0000 21 CO,aq 0.14383E-19 -19.8422 0.14383E-19 -19.8422 0.10000E+01 0.0000 22 CO2,aq 0.50586E-08 -8.2960 0.50583E-08 -8.2960 0.99993E+00 0.0000 23 CO3-2 0.23527E-05 -5.6284 0.21342E-05 -5.6708 0.90711E+00 -0.0423 24 CaCO3,aq 0.78064E-07 -7.1076 0.78064E-07 -7.1076 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20331E-08 -8.6918 0.19576E-08 -8.7083 0.96289E+00 -0.0164 26 CaCl+ 0.12137E-08 -8.9159 0.11687E-08 -8.9323 0.96289E+00 -0.0164 27 CaCl2,aq 0.68871E-13 -13.1620 0.68871E-13 -13.1620 0.10000E+01 0.0000 28 CaOH+ 0.11606E-07 -7.9353 0.11175E-07 -7.9517 0.96289E+00 -0.0164 29 CaSO4,aq 0.40931E-07 -7.3879 0.40931E-07 -7.3879 0.10000E+01 0.0000 30 HCl,aq 0.59019E-14 -14.2290 0.59019E-14 -14.2290 0.10000E+01 0.0000 35 FeCl+ 0.44567E-13 -13.3510 0.42913E-13 -13.3674 0.96289E+00 -0.0164 38 FeO,aq 0.36035E-10 -10.4433 0.36035E-10 -10.4433 0.10000E+01 0.0000 39 FeOH+ 0.10445E-08 -8.9811 0.10057E-08 -8.9975 0.96289E+00 -0.0164 40 HFeO2- 0.26260E-09 -9.5807 0.25285E-09 -9.5971 0.96287E+00 -0.0164 41 FeO+ 0.84438E-15 -15.0735 0.81304E-15 -15.0899 0.96289E+00 -0.0164 43 FeO2- 0.17462E-11 -11.7579 0.16814E-11 -11.7743 0.96287E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.24645E-09 -9.6083 0.24643E-09 -9.6083 0.99993E+00 0.0000 46 MgCO3,aq 0.39309E-07 -7.4055 0.39309E-07 -7.4055 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22254E-08 -8.6526 0.21428E-08 -8.6690 0.96289E+00 -0.0164 48 MgCl+ 0.19571E-08 -8.7084 0.18844E-08 -8.7248 0.96289E+00 -0.0164 49 MgOH+ 0.18448E-06 -6.7341 0.17763E-06 -6.7505 0.96289E+00 -0.0164 50 NaCl,aq 0.34168E-08 -8.4664 0.34168E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.42728E-08 -8.3693 0.42728E-08 -8.3693 0.10000E+01 0.0000 53 OH- 0.46771E-04 -4.3300 0.45034E-04 -4.3465 0.96286E+00 -0.0164 56 H2S,aq 0.43671E-09 -9.3598 0.43669E-09 -9.3598 0.99993E+00 0.0000 57 S2-2 0.25676E-16 -16.5905 0.23290E-16 -16.6328 0.90711E+00 -0.0423 63 SO3-2 0.15301E-14 -14.8153 0.13883E-14 -14.8575 0.90731E+00 -0.0422 64 HSO3- 0.51761E-17 -17.2860 0.49839E-17 -17.3024 0.96287E+00 -0.0164 65 HSO4- 0.40940E-12 -12.3879 0.39421E-12 -12.4043 0.96291E+00 -0.0164 67 S2O3-2 0.54642E-16 -16.2625 0.49566E-16 -16.3048 0.90711E+00 -0.0423 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2351443E-09 -.4986338E-04 -.5025873E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999873E+06 0.0000 3 Cl- 0.1380100E-03 0.1380166E-03 0.4893046E+01 5.7685 4 SO4-- 0.2029455E-04 0.2033542E-04 0.1953431E+01 14.5551 5 HCO3- 0.1059083E-04 0.1307023E-04 0.7975001E+00 4.6535 6 HS- 0.2069944E-06 0.2074924E-06 0.6862113E-02 2.9446 7 H4SiO4 0.6363033E-06 0.1062028E-05 0.1020761E+00 -6.1963 8 Ca++ 0.1904504E-04 0.1917896E-04 0.7686458E+00 14.5275 9 Mg++ 0.2138311E-04 0.2161122E-04 0.5254062E+00 14.5777 10 Fe++ 0.5160500E-09 0.1862458E-08 0.1040115E-03 9.9604 11 Na+ 0.1602325E-03 0.1602444E-03 0.3683945E+01 5.8333 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1091969E-02 -.4986249E-04 -.1042107E-02 0.0000000E+00 2 H2O 0.5550750E+02 0.5550730E+02 0.2010047E-03 0.0000000E+00 3 Cl- 0.1380141E-03 0.1380141E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2642762E-04 0.2033505E-04 0.6092570E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5803034E-06 0.2074887E-06 -.7877921E-06 0.0000000E+00 7 H4SiO4 0.3215047E-03 0.1062009E-05 0.3204427E-03 0.0000000E+00 8 Ca++ 0.1917862E-04 0.1917862E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5008929E-03 0.2161084E-04 0.4792820E-03 0.0000000E+00 10 Fe++ 0.4747199E-04 0.1862424E-08 0.4747013E-04 0.0000000E+00 11 Na+ 0.1602415E-03 0.1602415E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9487E-19 Mass of aqueous solution: 0.999993E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0440000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4607E-06 -6.337 0.1712E-03 -3.766 0.3551 0.5518E-04 hematite 0.2172E-04 -4.663 0.3468E-02 -2.460 7.191 0.6574E-03 lizardite 0.1598E-03 -3.797 0.4427E-01 -1.354 91.79 0.1701E-01 pyrite 0.2652E-05 -5.576 0.3182E-03 -3.497 0.6598 0.6349E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2875E-02 0.2875E-02 1.0000 -2.541 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9971E+00 0.9971E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.048229 g Volume = 0.017784 cm3 Porosity: 98.2524% V(tot) - V(min): 0.99982E+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: 0.0440000 g log = -1.3565 Original solution: 999.9992902 g Original solution / Rock added: 22727.26 (Water/Rock Ratio), log = 4.3565 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 0.9953E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4814E-05 1.0005 0.1501E-06 0.1500E-06 CH4,gas 0.3808E-08 1.0008 0.1188E-09 0.1187E-09 H2,gas 0.1018E-04 1.0000 0.3173E-06 0.3173E-06 H2S,gas 0.1162E-06 0.9998 0.3621E-08 0.3622E-08 S2,gas 0.1628E-27 1.0000 0.5073E-29 0.5073E-29 CO,gas 0.4751E-15 1.0000 0.1481E-16 0.1481E-16 SO3,gas 0.4030E-46 1.0000 0.1256E-47 0.1256E-47 O2,gas 0.4640E-02 1.0000 0.1446E-03 0.1446E-03 SO2,gas 0.1783E-23 1.0000 0.5558E-25 0.5558E-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 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+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 -14.64 -7.82 -2.608 0.10674E+05 -6.824 3 CH4,gas 3.97 -6.96 -10.93 -2.731 0.14905E+05 -9.925 4 H2,gas 9.42 1.92 -7.50 -4.285 0.10230E+05 -6.499 5 H2S,gas -6.90 -16.35 -9.44 -4.721 0.12880E+05 -8.441 6 S2,gas -6.24 -36.53 -30.29 -4.661 0.41331E+05 -29.295 7 CO,gas 5.11 -12.72 -17.83 -5.486 0.24325E+05 -16.830 8 SO3,gas 24.88 -24.03 -48.90 -12.225 0.66715E+05 -47.901 9 O2,gas 66.26 -3.84 -70.10 -46.732 0.95633E+05 -69.098 10 SO2,gas 4.15 -22.11 -26.26 -7.001 0.35819E+05 -25.255 11 HCl,gas 7.30 -13.52 -20.82 -10.412 0.28410E+05 -20.824 19 ankerite -0.28 -4.79 -4.51 -0.751 0.61494E+04 22 aragonite 2.03 -0.11 -2.14 -0.713 0.29165E+04 23 brucite 16.44 14.58 -1.86 -0.372 0.25368E+04 24 calcite 1.87 -0.11 -1.98 -0.659 0.26992E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12981E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14526E+04 29 coesite -3.00 -6.20 -3.19 -1.065 0.43583E+04 31 cristobalite -3.11 -6.20 -3.09 -1.028 0.42095E+04 35 diopside 21.68 16.71 -4.97 -0.497 0.67769E+04 37 dolomite,ordered 3.05 -0.17 -3.22 -0.536 0.43862E+04 55 magnesite 2.40 -0.06 -2.46 -0.820 0.33552E+04 56 magnetite 28.64 27.96 -0.68 -0.055 0.92626E+03 59 magnesioferrite 36.36 32.58 -3.78 -0.309 0.51619E+04 70 pyrrhotite -3.74 -6.39 -2.64 -0.880 0.36037E+04 71 pyrrhotiteFe0.875 -6.07 -7.87 -1.80 -0.663 0.24592E+04 72 quartz -3.75 -6.20 -2.45 -0.816 0.33391E+04 77 siderite -1.76 -4.68 -2.92 -0.973 0.39819E+04 81 talc 23.39 18.95 -4.45 -0.262 0.60663E+04 85 tridymite -3.25 -6.20 -2.94 -0.980 0.40130E+04 88 troilite-low -4.00 -6.39 -2.38 -0.793 0.32476E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.20 -2.68 -0.894 0.36584E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67073E+04 105 dolomite,disordered 4.07 -0.17 -4.23 -0.706 0.57775E+04 106 ferrous-oxide 13.53 9.96 -3.57 -0.893 0.48759E+04 110 silica-amorphous -2.46 -6.20 -3.73 -1.245 0.50949E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0440000 g New total amount of reactant added: 0.0450000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2997E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0450000 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 = .2784935E-03 Osmotic coef. = 0.9912 True ionic strength = .3053496E-03 Chg. balance for total moles = 0.2997E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.23044E-09 -9.6374 0.22191E-09 -9.6538 0.96299E+00 -0.0164 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13288E-03 -3.8765 0.96284E+00 -0.0164 4 SO4-- 0.20165E-04 -4.6954 0.18290E-04 -4.7378 0.90702E+00 -0.0424 5 HCO3- 0.10549E-04 -4.9768 0.10157E-04 -4.9932 0.96286E+00 -0.0164 6 HS- 0.21190E-06 -6.6739 0.20402E-06 -6.6903 0.96284E+00 -0.0164 7 H4SiO4 0.58877E-06 -6.2301 0.58877E-06 -6.2301 0.10000E+01 0.0000 8 Ca++ 0.19150E-04 -4.7178 0.17368E-04 -4.7603 0.90692E+00 -0.0424 9 Mg++ 0.21631E-04 -4.6649 0.19617E-04 -4.7074 0.90686E+00 -0.0425 10 Fe++ 0.49876E-09 -9.3021 0.45231E-09 -9.3446 0.90687E+00 -0.0425 11 Na+ 0.16024E-03 -3.7952 0.15428E-03 -3.8117 0.96284E+00 -0.0164 12 HSiO3- 0.39778E-06 -6.4004 0.38300E-06 -6.4168 0.96284E+00 -0.0164 13 Ca(HSiO3)+ 0.70542E-10 -10.1516 0.67922E-10 -10.1680 0.96286E+00 -0.0164 14 Mg(HSiO3)+ 0.14169E-09 -9.8487 0.13643E-09 -9.8651 0.96286E+00 -0.0164 15 NaHSiO3,aq 0.39936E-08 -8.3986 0.39936E-08 -8.3986 0.10000E+01 0.0000 16 CH4,aq 0.14569E-12 -12.8366 0.14568E-12 -12.8366 0.99993E+00 0.0000 21 CO,aq 0.14216E-19 -19.8472 0.14216E-19 -19.8472 0.10000E+01 0.0000 22 CO2,aq 0.49376E-08 -8.3065 0.49373E-08 -8.3065 0.99993E+00 0.0000 23 CO3-2 0.23916E-05 -5.6213 0.21692E-05 -5.6637 0.90699E+00 -0.0424 24 CaCO3,aq 0.79772E-07 -7.0981 0.79772E-07 -7.0981 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20360E-08 -8.6912 0.19604E-08 -8.7077 0.96286E+00 -0.0164 26 CaCl+ 0.12203E-08 -8.9135 0.11750E-08 -8.9300 0.96286E+00 -0.0164 27 CaCl2,aq 0.69238E-13 -13.1597 0.69238E-13 -13.1597 0.10000E+01 0.0000 28 CaOH+ 0.11907E-07 -7.9242 0.11465E-07 -7.9406 0.96286E+00 -0.0164 29 CaSO4,aq 0.40884E-07 -7.3885 0.40884E-07 -7.3885 0.10000E+01 0.0000 30 HCl,aq 0.57835E-14 -14.2378 0.57835E-14 -14.2378 0.10000E+01 0.0000 35 FeCl+ 0.43069E-13 -13.3658 0.41469E-13 -13.3823 0.96286E+00 -0.0164 38 FeO,aq 0.36261E-10 -10.4406 0.36261E-10 -10.4406 0.10000E+01 0.0000 39 FeOH+ 0.10300E-08 -8.9872 0.99175E-09 -9.0036 0.96286E+00 -0.0164 40 HFeO2- 0.26966E-09 -9.5692 0.25964E-09 -9.5856 0.96284E+00 -0.0164 41 FeO+ 0.82748E-15 -15.0822 0.79675E-15 -15.0987 0.96286E+00 -0.0164 43 FeO2- 0.17820E-11 -11.7491 0.17158E-11 -11.7655 0.96284E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.24956E-09 -9.6028 0.24954E-09 -9.6029 0.99993E+00 0.0000 46 MgCO3,aq 0.40413E-07 -7.3935 0.40413E-07 -7.3935 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22421E-08 -8.6493 0.21589E-08 -8.6658 0.96286E+00 -0.0164 48 MgCl+ 0.19795E-08 -8.7034 0.19060E-08 -8.7199 0.96286E+00 -0.0164 49 MgOH+ 0.19041E-06 -6.7203 0.18334E-06 -6.7367 0.96286E+00 -0.0164 50 NaCl,aq 0.34167E-08 -8.4664 0.34167E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.43601E-08 -8.3605 0.43601E-08 -8.3605 0.10000E+01 0.0000 53 OH- 0.47729E-04 -4.3212 0.45955E-04 -4.3377 0.96283E+00 -0.0165 56 H2S,aq 0.43809E-09 -9.3584 0.43806E-09 -9.3585 0.99993E+00 0.0000 57 S2-2 0.26572E-16 -16.5756 0.24101E-16 -16.6180 0.90699E+00 -0.0424 63 SO3-2 0.15395E-14 -14.8126 0.13966E-14 -14.8549 0.90720E+00 -0.0423 64 HSO3- 0.51031E-17 -17.2922 0.49134E-17 -17.3086 0.96284E+00 -0.0164 65 HSO4- 0.39859E-12 -12.3995 0.38380E-12 -12.4159 0.96288E+00 -0.0164 67 S2O3-2 0.54463E-16 -16.2639 0.49398E-16 -16.3063 0.90699E+00 -0.0424 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2304403E-09 -.5084552E-04 -.5124866E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999873E+06 0.0000 3 Cl- 0.1380109E-03 0.1380175E-03 0.4893078E+01 5.7773 4 SO4-- 0.2016473E-04 0.2020556E-04 0.1940956E+01 14.5699 5 HCO3- 0.1054923E-04 0.1307024E-04 0.7975002E+00 4.6606 6 HS- 0.2118961E-06 0.2123963E-06 0.7024291E-02 2.9635 7 H4SiO4 0.5887677E-06 0.9907559E-06 0.9522582E-01 -6.2301 8 Ca++ 0.1915007E-04 0.1928596E-04 0.7729339E+00 14.5474 9 Mg++ 0.2163124E-04 0.2186643E-04 0.5316107E+00 14.6003 10 Fe++ 0.4987579E-09 0.1838032E-08 0.1026474E-03 9.9631 11 Na+ 0.1602365E-03 0.1602483E-03 0.3684035E+01 5.8421 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1117083E-02 -.5084461E-04 -.1066239E-02 0.0000000E+00 2 H2O 0.5550750E+02 0.5550730E+02 0.2057014E-03 0.0000000E+00 3 Cl- 0.1380150E-03 0.1380150E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2644860E-04 0.2020519E-04 0.6243414E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5934921E-06 0.2123925E-06 -.8058846E-06 0.0000000E+00 7 H4SiO4 0.3288116E-03 0.9907381E-06 0.3278208E-03 0.0000000E+00 8 Ca++ 0.1928561E-04 0.1928561E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5122768E-03 0.2186604E-04 0.4904107E-03 0.0000000E+00 10 Fe++ 0.4855090E-04 0.1837999E-08 0.4854906E-04 0.0000000E+00 11 Na+ 0.1602454E-03 0.1602454E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9487E-19 Mass of aqueous solution: 0.999993E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0450000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4402E-06 -6.356 0.1636E-03 -3.786 0.3316 0.5273E-04 hematite 0.2225E-04 -4.653 0.3554E-02 -2.449 7.203 0.6736E-03 lizardite 0.1635E-03 -3.787 0.4530E-01 -1.344 91.80 0.1740E-01 pyrite 0.2719E-05 -5.566 0.3262E-03 -3.487 0.6611 0.6508E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2685E-02 0.2685E-02 1.0000 -2.571 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9973E+00 0.9973E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.049343 g Volume = 0.018194 cm3 Porosity: 98.2128% V(tot) - V(min): 0.99981E+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: 0.0450000 g log = -1.3468 Original solution: 999.9992902 g Original solution / Rock added: 22222.21 (Water/Rock Ratio), log = 4.3468 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 0.9955E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4699E-05 1.0005 0.1465E-06 0.1465E-06 CH4,gas 0.3909E-08 1.0008 0.1219E-09 0.1218E-09 H2,gas 0.1031E-04 1.0000 0.3213E-06 0.3213E-06 H2S,gas 0.1166E-06 0.9998 0.3632E-08 0.3633E-08 S2,gas 0.1597E-27 1.0000 0.4978E-29 0.4978E-29 CO,gas 0.4696E-15 1.0000 0.1464E-16 0.1464E-16 SO3,gas 0.3845E-46 1.0000 0.1198E-47 0.1198E-47 O2,gas 0.4526E-02 1.0000 0.1410E-03 0.1410E-03 SO2,gas 0.1723E-23 1.0000 0.5369E-25 0.5369E-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 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.65 -7.83 -2.611 0.10688E+05 -6.834 3 CH4,gas 3.97 -6.95 -10.91 -2.728 0.14890E+05 -9.914 4 H2,gas 9.42 1.93 -7.49 -4.282 0.10223E+05 -6.493 5 H2S,gas -6.90 -16.34 -9.44 -4.720 0.12879E+05 -8.440 6 S2,gas -6.24 -36.54 -30.30 -4.662 0.41342E+05 -29.303 7 CO,gas 5.11 -12.72 -17.83 -5.488 0.24331E+05 -16.835 8 SO3,gas 24.88 -24.05 -48.92 -12.230 0.66743E+05 -47.921 9 O2,gas 66.26 -3.85 -70.11 -46.739 0.95648E+05 -69.109 10 SO2,gas 4.15 -22.12 -26.27 -7.005 0.35840E+05 -25.270 11 HCl,gas 7.30 -13.53 -20.83 -10.417 0.28422E+05 -20.833 19 ankerite -0.28 -4.78 -4.51 -0.751 0.61472E+04 22 aragonite 2.03 -0.10 -2.13 -0.709 0.29037E+04 23 brucite 16.44 14.60 -1.84 -0.367 0.25060E+04 24 calcite 1.87 -0.10 -1.97 -0.656 0.26864E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12978E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14521E+04 29 coesite -3.00 -6.23 -3.23 -1.076 0.44043E+04 31 cristobalite -3.11 -6.23 -3.12 -1.040 0.42555E+04 35 diopside 21.68 16.69 -4.99 -0.499 0.68110E+04 37 dolomite,ordered 3.05 -0.15 -3.19 -0.532 0.43570E+04 55 magnesite 2.40 -0.05 -2.45 -0.816 0.33388E+04 56 magnetite 28.64 27.96 -0.68 -0.055 0.92255E+03 59 magnesioferrite 36.36 32.60 -3.76 -0.307 0.51312E+04 70 pyrrhotite -3.74 -6.38 -2.64 -0.879 0.35981E+04 71 pyrrhotiteFe0.875 -6.07 -7.87 -1.80 -0.662 0.24550E+04 72 quartz -3.75 -6.23 -2.48 -0.827 0.33851E+04 77 siderite -1.76 -4.68 -2.93 -0.975 0.39925E+04 81 talc 23.39 18.88 -4.51 -0.266 0.61581E+04 85 tridymite -3.25 -6.23 -2.98 -0.992 0.40590E+04 88 troilite-low -4.00 -6.38 -2.38 -0.792 0.32420E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.23 -2.72 -0.905 0.37044E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67080E+04 105 dolomite,disordered 4.07 -0.15 -4.21 -0.702 0.57482E+04 106 ferrous-oxide 13.53 9.96 -3.57 -0.893 0.48722E+04 110 silica-amorphous -2.46 -6.23 -3.77 -1.256 0.51409E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0450000 g New total amount of reactant added: 0.0460000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0460000 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 = .2789814E-03 Osmotic coef. = 0.9912 True ionic strength = .3063551E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.22585E-09 -9.6462 0.21748E-09 -9.6626 0.96296E+00 -0.0164 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13288E-03 -3.8765 0.96281E+00 -0.0165 4 SO4-- 0.20035E-04 -4.6982 0.18170E-04 -4.7406 0.90691E+00 -0.0424 5 HCO3- 0.10507E-04 -4.9785 0.10117E-04 -4.9950 0.96283E+00 -0.0165 6 HS- 0.21689E-06 -6.6638 0.20883E-06 -6.6802 0.96281E+00 -0.0165 7 H4SiO4 0.54471E-06 -6.2638 0.54471E-06 -6.2638 0.10000E+01 0.0000 8 Ca++ 0.19255E-04 -4.7155 0.17461E-04 -4.7579 0.90680E+00 -0.0425 9 Mg++ 0.21888E-04 -4.6598 0.19847E-04 -4.7023 0.90675E+00 -0.0425 10 Fe++ 0.48212E-09 -9.3168 0.43717E-09 -9.3594 0.90676E+00 -0.0425 11 Na+ 0.16024E-03 -3.7952 0.15428E-03 -3.8117 0.96281E+00 -0.0165 12 HSiO3- 0.37552E-06 -6.4254 0.36155E-06 -6.4418 0.96281E+00 -0.0165 13 Ca(HSiO3)+ 0.66950E-10 -10.1742 0.64461E-10 -10.1907 0.96283E+00 -0.0165 14 Mg(HSiO3)+ 0.13533E-09 -9.8686 0.13030E-09 -9.8851 0.96283E+00 -0.0165 15 NaHSiO3,aq 0.37700E-08 -8.4237 0.37700E-08 -8.4237 0.10000E+01 0.0000 16 CH4,aq 0.14950E-12 -12.8254 0.14949E-12 -12.8254 0.99993E+00 0.0000 21 CO,aq 0.14051E-19 -19.8523 0.14051E-19 -19.8523 0.10000E+01 0.0000 22 CO2,aq 0.48197E-08 -8.3170 0.48194E-08 -8.3170 0.99993E+00 0.0000 23 CO3-2 0.24308E-05 -5.6142 0.22044E-05 -5.6567 0.90688E+00 -0.0425 24 CaCO3,aq 0.81503E-07 -7.0888 0.81503E-07 -7.0888 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20387E-08 -8.6906 0.19630E-08 -8.7071 0.96283E+00 -0.0165 26 CaCl+ 0.12268E-08 -8.9112 0.11812E-08 -8.9277 0.96283E+00 -0.0165 27 CaCl2,aq 0.69606E-13 -13.1574 0.69606E-13 -13.1574 0.10000E+01 0.0000 28 CaOH+ 0.12215E-07 -7.9131 0.11761E-07 -7.9296 0.96283E+00 -0.0165 29 CaSO4,aq 0.40833E-07 -7.3890 0.40833E-07 -7.3890 0.10000E+01 0.0000 30 HCl,aq 0.56680E-14 -14.2466 0.56680E-14 -14.2466 0.10000E+01 0.0000 35 FeCl+ 0.41627E-13 -13.3806 0.40080E-13 -13.3971 0.96283E+00 -0.0165 38 FeO,aq 0.36489E-10 -10.4378 0.36489E-10 -10.4378 0.10000E+01 0.0000 39 FeOH+ 0.10158E-08 -8.9932 0.97806E-09 -9.0096 0.96283E+00 -0.0165 40 HFeO2- 0.27688E-09 -9.5577 0.26659E-09 -9.5742 0.96281E+00 -0.0165 41 FeO+ 0.81100E-15 -15.0910 0.78086E-15 -15.1074 0.96283E+00 -0.0165 43 FeO2- 0.18183E-11 -11.7403 0.17507E-11 -11.7568 0.96281E+00 -0.0165 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.25270E-09 -9.5974 0.25268E-09 -9.5974 0.99993E+00 0.0000 46 MgCO3,aq 0.41552E-07 -7.3814 0.41552E-07 -7.3814 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22594E-08 -8.6460 0.21754E-08 -8.6625 0.96283E+00 -0.0165 48 MgCl+ 0.20028E-08 -8.6984 0.19284E-08 -8.7148 0.96283E+00 -0.0165 49 MgOH+ 0.19658E-06 -6.7065 0.18927E-06 -6.7229 0.96283E+00 -0.0165 50 NaCl,aq 0.34165E-08 -8.4664 0.34165E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.44488E-08 -8.3518 0.44488E-08 -8.3518 0.10000E+01 0.0000 53 OH- 0.48702E-04 -4.3125 0.46890E-04 -4.3289 0.96280E+00 -0.0165 56 H2S,aq 0.43946E-09 -9.3571 0.43943E-09 -9.3571 0.99993E+00 0.0000 57 S2-2 0.27496E-16 -16.5607 0.24936E-16 -16.6032 0.90688E+00 -0.0425 63 SO3-2 0.15488E-14 -14.8100 0.14049E-14 -14.8523 0.90708E+00 -0.0424 64 HSO3- 0.50311E-17 -17.2983 0.48440E-17 -17.3148 0.96281E+00 -0.0165 65 HSO4- 0.38809E-12 -12.4111 0.37367E-12 -12.4275 0.96285E+00 -0.0164 67 S2O3-2 0.54282E-16 -16.2653 0.49227E-16 -16.3078 0.90688E+00 -0.0425 Charge balance for all species = 0.2995E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2258502E-09 -.5184491E-04 -.5225597E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999873E+06 0.0000 3 Cl- 0.1380118E-03 0.1380184E-03 0.4893111E+01 5.7860 4 SO4-- 0.2003518E-04 0.2007595E-04 0.1928506E+01 14.5845 5 HCO3- 0.1050725E-04 0.1307024E-04 0.7975003E+00 4.6676 6 HS- 0.2168931E-06 0.2173955E-06 0.7189622E-02 2.9824 7 H4SiO4 0.5447057E-06 0.9241945E-06 0.8882832E-01 -6.2638 8 Ca++ 0.1925507E-04 0.1939295E-04 0.7772220E+00 14.5672 9 Mg++ 0.2188803E-04 0.2213056E-04 0.5380321E+00 14.6228 10 Fe++ 0.4821216E-09 0.1814694E-08 0.1013441E-03 9.9658 11 Na+ 0.1602406E-03 0.1602522E-03 0.3684124E+01 5.8509 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1142197E-02 -.5184397E-04 -.1090353E-02 0.0000000E+00 2 H2O 0.5550750E+02 0.5550729E+02 0.2103943E-03 0.0000000E+00 3 Cl- 0.1380159E-03 0.1380159E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2646959E-04 0.2007558E-04 0.6394003E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6066808E-06 0.2173915E-06 -.8240723E-06 0.0000000E+00 7 H4SiO4 0.3361185E-03 0.9241777E-06 0.3351943E-03 0.0000000E+00 8 Ca++ 0.1939260E-04 0.1939260E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5236607E-03 0.2213016E-04 0.5015306E-03 0.0000000E+00 10 Fe++ 0.4962981E-04 0.1814661E-08 0.4962800E-04 0.0000000E+00 11 Na+ 0.1602493E-03 0.1602493E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2168E-18 Mass of aqueous solution: 0.999993E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0460000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4203E-06 -6.376 0.1562E-03 -3.806 0.3097 0.5035E-04 hematite 0.2279E-04 -4.642 0.3640E-02 -2.439 7.214 0.6899E-03 lizardite 0.1672E-03 -3.777 0.4633E-01 -1.334 91.81 0.1780E-01 pyrite 0.2785E-05 -5.555 0.3341E-03 -3.476 0.6622 0.6667E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2508E-02 0.2508E-02 1.0000 -2.601 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9975E+00 0.9975E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.050456 g Volume = 0.018604 cm3 Porosity: 98.1732% V(tot) - V(min): 0.99980E+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: 0.0460000 g log = -1.3372 Original solution: 999.9992902 g Original solution / Rock added: 21739.12 (Water/Rock Ratio), log = 4.3372 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 0.9956E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4588E-05 1.0005 0.1430E-06 0.1430E-06 CH4,gas 0.4011E-08 1.0008 0.1251E-09 0.1250E-09 H2,gas 0.1044E-04 1.0000 0.3253E-06 0.3253E-06 H2S,gas 0.1170E-06 0.9998 0.3644E-08 0.3644E-08 S2,gas 0.1568E-27 1.0000 0.4886E-29 0.4886E-29 CO,gas 0.4642E-15 1.0000 0.1447E-16 0.1447E-16 SO3,gas 0.3670E-46 1.0000 0.1144E-47 0.1144E-47 O2,gas 0.4415E-02 1.0000 0.1376E-03 0.1376E-03 SO2,gas 0.1665E-23 1.0000 0.5188E-25 0.5188E-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 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.66 -7.84 -2.615 0.10702E+05 -6.845 3 CH4,gas 3.97 -6.93 -10.90 -2.726 0.14874E+05 -9.903 4 H2,gas 9.42 1.93 -7.49 -4.279 0.10215E+05 -6.488 5 H2S,gas -6.90 -16.34 -9.44 -4.719 0.12877E+05 -8.438 6 S2,gas -6.24 -36.55 -30.31 -4.663 0.41353E+05 -29.311 7 CO,gas 5.11 -12.73 -17.84 -5.489 0.24338E+05 -16.840 8 SO3,gas 24.88 -24.07 -48.94 -12.235 0.66771E+05 -47.942 9 O2,gas 66.26 -3.86 -70.12 -46.746 0.95663E+05 -69.119 10 SO2,gas 4.15 -22.14 -26.29 -7.009 0.35860E+05 -25.285 11 HCl,gas 7.30 -13.54 -20.84 -10.421 0.28434E+05 -20.842 19 ankerite -0.28 -4.78 -4.50 -0.751 0.61451E+04 22 aragonite 2.03 -0.09 -2.12 -0.706 0.28910E+04 23 brucite 16.44 14.62 -1.81 -0.363 0.24752E+04 24 calcite 1.87 -0.09 -1.96 -0.653 0.26737E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12976E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14517E+04 29 coesite -3.00 -6.26 -3.26 -1.087 0.44504E+04 31 cristobalite -3.11 -6.26 -3.15 -1.051 0.43016E+04 37 dolomite,ordered 3.05 -0.13 -3.17 -0.529 0.43278E+04 55 magnesite 2.40 -0.03 -2.44 -0.812 0.33223E+04 56 magnetite 28.64 27.97 -0.67 -0.055 0.91884E+03 59 magnesioferrite 36.36 32.62 -3.74 -0.305 0.51004E+04 70 pyrrhotite -3.74 -6.38 -2.63 -0.878 0.35925E+04 71 pyrrhotiteFe0.875 -6.07 -7.86 -1.80 -0.661 0.24508E+04 72 quartz -3.75 -6.26 -2.52 -0.838 0.34312E+04 77 siderite -1.76 -4.69 -2.93 -0.978 0.40031E+04 81 talc 23.39 18.81 -4.58 -0.269 0.62500E+04 85 tridymite -3.25 -6.26 -3.01 -1.003 0.41051E+04 88 troilite-low -4.00 -6.38 -2.37 -0.791 0.32365E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.26 -2.75 -0.916 0.37504E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67087E+04 105 dolomite,disordered 4.07 -0.13 -4.19 -0.699 0.57190E+04 106 ferrous-oxide 13.53 9.97 -3.57 -0.892 0.48685E+04 110 silica-amorphous -2.46 -6.26 -3.80 -1.267 0.51870E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0460000 g New total amount of reactant added: 0.0470000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2998E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0470000 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 = .2794872E-03 Osmotic coef. = 0.9912 True ionic strength = .3073864E-03 Chg. balance for total moles = 0.2998E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.22137E-09 -9.6549 0.21317E-09 -9.6713 0.96293E+00 -0.0164 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13288E-03 -3.8766 0.96278E+00 -0.0165 4 SO4-- 0.19906E-04 -4.7010 0.18050E-04 -4.7435 0.90679E+00 -0.0425 5 HCO3- 0.10465E-04 -4.9803 0.10076E-04 -4.9967 0.96280E+00 -0.0165 6 HS- 0.22198E-06 -6.6537 0.21372E-06 -6.6702 0.96278E+00 -0.0165 7 H4SiO4 0.50391E-06 -6.2977 0.50391E-06 -6.2977 0.10000E+01 0.0000 8 Ca++ 0.19360E-04 -4.7131 0.17553E-04 -4.7556 0.90668E+00 -0.0425 9 Mg++ 0.22153E-04 -4.6546 0.20085E-04 -4.6971 0.90663E+00 -0.0426 10 Fe++ 0.46612E-09 -9.3315 0.42261E-09 -9.3741 0.90664E+00 -0.0426 11 Na+ 0.16024E-03 -3.7952 0.15428E-03 -3.8117 0.96277E+00 -0.0165 12 HSiO3- 0.35444E-06 -6.4505 0.34124E-06 -6.4669 0.96278E+00 -0.0165 13 Ca(HSiO3)+ 0.63528E-10 -10.1970 0.61165E-10 -10.2135 0.96280E+00 -0.0165 14 Mg(HSiO3)+ 0.12926E-09 -9.8885 0.12445E-09 -9.9050 0.96280E+00 -0.0165 15 NaHSiO3,aq 0.35582E-08 -8.4488 0.35582E-08 -8.4488 0.10000E+01 0.0000 16 CH4,aq 0.15339E-12 -12.8142 0.15338E-12 -12.8142 0.99993E+00 0.0000 21 CO,aq 0.13888E-19 -19.8574 0.13888E-19 -19.8574 0.10000E+01 0.0000 22 CO2,aq 0.47049E-08 -8.3275 0.47045E-08 -8.3275 0.99993E+00 0.0000 23 CO3-2 0.24703E-05 -5.6073 0.22400E-05 -5.6498 0.90676E+00 -0.0425 24 CaCO3,aq 0.83257E-07 -7.0796 0.83257E-07 -7.0796 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20413E-08 -8.6901 0.19654E-08 -8.7065 0.96280E+00 -0.0165 26 CaCl+ 0.12334E-08 -8.9089 0.11875E-08 -8.9254 0.96280E+00 -0.0165 27 CaCl2,aq 0.69972E-13 -13.1551 0.69972E-13 -13.1551 0.10000E+01 0.0000 28 CaOH+ 0.12529E-07 -7.9021 0.12063E-07 -7.9185 0.96280E+00 -0.0165 29 CaSO4,aq 0.40780E-07 -7.3896 0.40780E-07 -7.3896 0.10000E+01 0.0000 30 HCl,aq 0.55553E-14 -14.2553 0.55553E-14 -14.2553 0.10000E+01 0.0000 35 FeCl+ 0.40241E-13 -13.3953 0.38744E-13 -13.4118 0.96280E+00 -0.0165 38 FeO,aq 0.36716E-10 -10.4351 0.36716E-10 -10.4351 0.10000E+01 0.0000 39 FeOH+ 0.10019E-08 -8.9992 0.96463E-09 -9.0156 0.96280E+00 -0.0165 40 HFeO2- 0.28427E-09 -9.5463 0.27368E-09 -9.5627 0.96278E+00 -0.0165 41 FeO+ 0.79493E-15 -15.0997 0.76536E-15 -15.1161 0.96280E+00 -0.0165 43 FeO2- 0.18552E-11 -11.7316 0.17861E-11 -11.7481 0.96278E+00 -0.0165 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.25586E-09 -9.5920 0.25585E-09 -9.5920 0.99993E+00 0.0000 46 MgCO3,aq 0.42727E-07 -7.3693 0.42727E-07 -7.3693 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22773E-08 -8.6426 0.21926E-08 -8.6590 0.96280E+00 -0.0165 48 MgCl+ 0.20268E-08 -8.6932 0.19514E-08 -8.7097 0.96280E+00 -0.0165 49 MgOH+ 0.20297E-06 -6.6926 0.19542E-06 -6.7090 0.96280E+00 -0.0165 50 NaCl,aq 0.34164E-08 -8.4664 0.34164E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.45389E-08 -8.3430 0.45389E-08 -8.3430 0.10000E+01 0.0000 53 OH- 0.49690E-04 -4.3037 0.47840E-04 -4.3202 0.96277E+00 -0.0165 56 H2S,aq 0.44083E-09 -9.3557 0.44080E-09 -9.3558 0.99993E+00 0.0000 57 S2-2 0.28447E-16 -16.5460 0.25795E-16 -16.5885 0.90676E+00 -0.0425 63 SO3-2 0.15581E-14 -14.8074 0.14132E-14 -14.8498 0.90697E+00 -0.0424 64 HSO3- 0.49604E-17 -17.3045 0.47757E-17 -17.3210 0.96278E+00 -0.0165 65 HSO4- 0.37790E-12 -12.4226 0.36384E-12 -12.4391 0.96281E+00 -0.0165 67 S2O3-2 0.54100E-16 -16.2668 0.49056E-16 -16.3093 0.90676E+00 -0.0425 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2213738E-09 -.5286099E-04 -.5328010E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999873E+06 0.0000 3 Cl- 0.1380127E-03 0.1380193E-03 0.4893144E+01 5.7947 4 SO4-- 0.1990589E-04 0.1994661E-04 0.1916081E+01 14.5990 5 HCO3- 0.1046494E-04 0.1307024E-04 0.7975004E+00 4.6746 6 HS- 0.2219835E-06 0.2224880E-06 0.7358040E-02 3.0011 7 H4SiO4 0.5039063E-06 0.8620947E-06 0.8285963E-01 -6.2977 8 Ca++ 0.1936004E-04 0.1949995E-04 0.7815100E+00 14.5869 9 Mg++ 0.2215322E-04 0.2240335E-04 0.5446641E+00 14.6454 10 Fe++ 0.4661243E-09 0.1792429E-08 0.1001007E-03 9.9685 11 Na+ 0.1602446E-03 0.1602561E-03 0.3684214E+01 5.8596 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1167311E-02 -.5286002E-04 -.1114451E-02 0.0000000E+00 2 H2O 0.5550750E+02 0.5550728E+02 0.2150833E-03 0.0000000E+00 3 Cl- 0.1380168E-03 0.1380168E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2649057E-04 0.1994624E-04 0.6544323E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6198695E-06 0.2224839E-06 -.8423534E-06 0.0000000E+00 7 H4SiO4 0.3434254E-03 0.8620789E-06 0.3425634E-03 0.0000000E+00 8 Ca++ 0.1949959E-04 0.1949959E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5350446E-03 0.2240294E-04 0.5126417E-03 0.0000000E+00 10 Fe++ 0.5070872E-04 0.1792397E-08 0.5070693E-04 0.0000000E+00 11 Na+ 0.1602532E-03 0.1602532E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1220E-18 Mass of aqueous solution: 0.999993E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0470000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.4011E-06 -6.397 0.1491E-03 -3.827 0.2891 0.4805E-04 hematite 0.2333E-04 -4.632 0.3725E-02 -2.429 7.224 0.7061E-03 lizardite 0.1709E-03 -3.767 0.4735E-01 -1.325 91.82 0.1819E-01 pyrite 0.2851E-05 -5.545 0.3421E-03 -3.466 0.6633 0.6825E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2342E-02 0.2342E-02 1.0000 -2.630 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9977E+00 0.9977E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.051569 g Volume = 0.019014 cm3 Porosity: 98.1337% V(tot) - V(min): 0.99979E+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: 0.0470000 g log = -1.3279 Original solution: 999.9992902 g Original solution / Rock added: 21276.58 (Water/Rock Ratio), log = 4.3279 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 0.9957E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4479E-05 1.0005 0.1396E-06 0.1396E-06 CH4,gas 0.4116E-08 1.0008 0.1283E-09 0.1283E-09 H2,gas 0.1057E-04 1.0000 0.3294E-06 0.3294E-06 H2S,gas 0.1173E-06 0.9998 0.3655E-08 0.3656E-08 S2,gas 0.1539E-27 1.0000 0.4795E-29 0.4795E-29 CO,gas 0.4589E-15 1.0000 0.1430E-16 0.1430E-16 SO3,gas 0.3503E-46 1.0000 0.1091E-47 0.1091E-47 O2,gas 0.4306E-02 1.0000 0.1342E-03 0.1342E-03 SO2,gas 0.1609E-23 1.0000 0.5013E-25 0.5013E-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 0.96938E-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 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.67 -7.86 -2.618 0.10717E+05 -6.855 3 CH4,gas 3.97 -6.92 -10.89 -2.723 0.14859E+05 -9.892 4 H2,gas 9.42 1.94 -7.48 -4.276 0.10208E+05 -6.482 5 H2S,gas -6.90 -16.34 -9.44 -4.719 0.12875E+05 -8.437 6 S2,gas -6.24 -36.56 -30.32 -4.664 0.41364E+05 -29.319 7 CO,gas 5.11 -12.73 -17.84 -5.491 0.24345E+05 -16.845 8 SO3,gas 24.88 -24.09 -48.96 -12.241 0.66798E+05 -47.962 9 O2,gas 66.26 -3.87 -70.13 -46.754 0.95678E+05 -69.130 10 SO2,gas 4.15 -22.15 -26.30 -7.013 0.35881E+05 -25.300 11 HCl,gas 7.30 -13.55 -20.85 -10.425 0.28446E+05 -20.851 19 ankerite -0.28 -4.78 -4.50 -0.750 0.61431E+04 22 aragonite 2.03 -0.08 -2.11 -0.703 0.28783E+04 23 brucite 16.44 14.65 -1.79 -0.358 0.24444E+04 24 calcite 1.87 -0.08 -1.95 -0.650 0.26611E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12974E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14513E+04 29 coesite -3.00 -6.30 -3.30 -1.099 0.44965E+04 31 cristobalite -3.11 -6.30 -3.19 -1.062 0.43477E+04 37 dolomite,ordered 3.05 -0.10 -3.15 -0.525 0.42986E+04 55 magnesite 2.40 -0.02 -2.42 -0.808 0.33058E+04 56 magnetite 28.64 27.97 -0.67 -0.055 0.91515E+03 59 magnesioferrite 36.36 32.65 -3.72 -0.303 0.50695E+04 70 pyrrhotite -3.74 -6.37 -2.63 -0.876 0.35870E+04 71 pyrrhotiteFe0.875 -6.07 -7.86 -1.79 -0.660 0.24467E+04 72 quartz -3.75 -6.30 -2.55 -0.850 0.34773E+04 77 siderite -1.76 -4.70 -2.94 -0.981 0.40137E+04 81 talc 23.39 18.75 -4.65 -0.273 0.63421E+04 85 tridymite -3.25 -6.30 -3.04 -1.014 0.41512E+04 88 troilite-low -4.00 -6.37 -2.37 -0.789 0.32309E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.30 -2.78 -0.928 0.37966E+04 100 gypsum -4.58 -9.50 -4.92 -1.229 0.67095E+04 105 dolomite,disordered 4.07 -0.10 -4.17 -0.695 0.56899E+04 106 ferrous-oxide 13.53 9.97 -3.57 -0.891 0.48648E+04 110 silica-amorphous -2.46 -6.30 -3.84 -1.279 0.52331E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0470000 g New total amount of reactant added: 0.0480000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2994E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0480000 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 = .2800104E-03 Osmotic coef. = 0.9911 True ionic strength = .3084428E-03 Chg. balance for total moles = 0.2994E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.21701E-09 -9.6635 0.20896E-09 -9.6799 0.96289E+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 0.96275E+00 -0.0165 4 SO4-- 0.19777E-04 -4.7038 0.17931E-04 -4.7464 0.90667E+00 -0.0426 5 HCO3- 0.10422E-04 -4.9820 0.10034E-04 -4.9985 0.96276E+00 -0.0165 6 HS- 0.22717E-06 -6.6437 0.21870E-06 -6.6601 0.96275E+00 -0.0165 7 H4SiO4 0.46616E-06 -6.3315 0.46616E-06 -6.3315 0.10000E+01 0.0000 8 Ca++ 0.19465E-04 -4.7107 0.17646E-04 -4.7533 0.90656E+00 -0.0426 9 Mg++ 0.22427E-04 -4.6492 0.20330E-04 -4.6919 0.90651E+00 -0.0426 10 Fe++ 0.45075E-09 -9.3461 0.40861E-09 -9.3887 0.90652E+00 -0.0426 11 Na+ 0.16025E-03 -3.7952 0.15428E-03 -3.8117 0.96274E+00 -0.0165 12 HSiO3- 0.33451E-06 -6.4756 0.32204E-06 -6.4921 0.96275E+00 -0.0165 13 Ca(HSiO3)+ 0.60272E-10 -10.2199 0.58028E-10 -10.2364 0.96277E+00 -0.0165 14 Mg(HSiO3)+ 0.12348E-09 -9.9084 0.11888E-09 -9.9249 0.96277E+00 -0.0165 15 NaHSiO3,aq 0.33579E-08 -8.4739 0.33579E-08 -8.4739 0.10000E+01 0.0000 16 CH4,aq 0.15736E-12 -12.8031 0.15735E-12 -12.8031 0.99993E+00 0.0000 21 CO,aq 0.13727E-19 -19.8624 0.13727E-19 -19.8624 0.10000E+01 0.0000 22 CO2,aq 0.45930E-08 -8.3379 0.45927E-08 -8.3379 0.99993E+00 0.0000 23 CO3-2 0.25100E-05 -5.6003 0.22757E-05 -5.6429 0.90664E+00 -0.0426 24 CaCO3,aq 0.85032E-07 -7.0704 0.85032E-07 -7.0704 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20438E-08 -8.6896 0.19677E-08 -8.7060 0.96277E+00 -0.0165 26 CaCl+ 0.12399E-08 -8.9066 0.11937E-08 -8.9231 0.96277E+00 -0.0165 27 CaCl2,aq 0.70338E-13 -13.1528 0.70338E-13 -13.1528 0.10000E+01 0.0000 28 CaOH+ 0.12850E-07 -7.8911 0.12371E-07 -7.9076 0.96277E+00 -0.0165 29 CaSO4,aq 0.40725E-07 -7.3901 0.40725E-07 -7.3901 0.10000E+01 0.0000 30 HCl,aq 0.54455E-14 -14.2640 0.54455E-14 -14.2640 0.10000E+01 0.0000 35 FeCl+ 0.38908E-13 -13.4100 0.37460E-13 -13.4264 0.96277E+00 -0.0165 38 FeO,aq 0.36945E-10 -10.4324 0.36945E-10 -10.4324 0.10000E+01 0.0000 39 FeOH+ 0.98827E-09 -9.0051 0.95147E-09 -9.0216 0.96277E+00 -0.0165 40 HFeO2- 0.29180E-09 -9.5349 0.28093E-09 -9.5514 0.96275E+00 -0.0165 41 FeO+ 0.77926E-15 -15.1083 0.75025E-15 -15.1248 0.96277E+00 -0.0165 43 FeO2- 0.18926E-11 -11.7229 0.18221E-11 -11.7394 0.96275E+00 -0.0165 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.25906E-09 -9.5866 0.25904E-09 -9.5866 0.99993E+00 0.0000 46 MgCO3,aq 0.43939E-07 -7.3572 0.43939E-07 -7.3572 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.22957E-08 -8.6391 0.22102E-08 -8.6556 0.96277E+00 -0.0165 48 MgCl+ 0.20515E-08 -8.6879 0.19752E-08 -8.7044 0.96277E+00 -0.0165 49 MgOH+ 0.20959E-06 -6.6786 0.20179E-06 -6.6951 0.96277E+00 -0.0165 50 NaCl,aq 0.34163E-08 -8.4664 0.34163E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.46303E-08 -8.3344 0.46303E-08 -8.3344 0.10000E+01 0.0000 53 OH- 0.50692E-04 -4.2951 0.48803E-04 -4.3116 0.96274E+00 -0.0165 56 H2S,aq 0.44220E-09 -9.3544 0.44217E-09 -9.3544 0.99993E+00 0.0000 57 S2-2 0.29426E-16 -16.5313 0.26679E-16 -16.5738 0.90664E+00 -0.0426 63 SO3-2 0.15673E-14 -14.8048 0.14213E-14 -14.8473 0.90685E+00 -0.0425 64 HSO3- 0.48907E-17 -17.3106 0.47085E-17 -17.3271 0.96275E+00 -0.0165 65 HSO4- 0.36800E-12 -12.4342 0.35430E-12 -12.4506 0.96278E+00 -0.0165 67 S2O3-2 0.53917E-16 -16.2683 0.48883E-16 -16.3108 0.90664E+00 -0.0426 Charge balance for all species = 0.2989E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2170107E-09 -.5389316E-04 -.5432046E-01 0.0000 2 H2O 0.1000000E+01 0.5550830E+02 0.9999874E+06 0.0000 3 Cl- 0.1380135E-03 0.1380203E-03 0.4893177E+01 5.8034 4 SO4-- 0.1977689E-04 0.1981755E-04 0.1903684E+01 14.6135 5 HCO3- 0.1042231E-04 0.1307024E-04 0.7975005E+00 4.6814 6 HS- 0.2271651E-06 0.2276717E-06 0.7529474E-02 3.0198 7 H4SiO4 0.4661642E-06 0.8042110E-06 0.7729619E-01 -6.3315 8 Ca++ 0.1946499E-04 0.1960694E-04 0.7857981E+00 14.6065 9 Mg++ 0.2242651E-04 0.2268451E-04 0.5514995E+00 14.6680 10 Fe++ 0.4507486E-09 0.1771221E-08 0.9891625E-04 9.9712 11 Na+ 0.1602486E-03 0.1602600E-03 0.3684303E+01 5.8682 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1192425E-02 -.5389217E-04 -.1138533E-02 0.0000000E+00 2 H2O 0.5550750E+02 0.5550728E+02 0.2197685E-03 0.0000000E+00 3 Cl- 0.1380177E-03 0.1380177E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2651155E-04 0.1981718E-04 0.6694365E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6330582E-06 0.2276675E-06 -.8607258E-06 0.0000000E+00 7 H4SiO4 0.3507324E-03 0.8041962E-06 0.3499282E-03 0.0000000E+00 8 Ca++ 0.1960658E-04 0.1960658E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5464286E-03 0.2268409E-04 0.5237445E-03 0.0000000E+00 10 Fe++ 0.5178763E-04 0.1771188E-08 0.5178586E-04 0.0000000E+00 11 Na+ 0.1602570E-03 0.1602570E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999993E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0480000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) greenalite 0.3826E-06 -6.417 0.1422E-03 -3.847 0.2700 0.4583E-04 hematite 0.2386E-04 -4.622 0.3811E-02 -2.419 7.233 0.7222E-03 lizardite 0.1746E-03 -3.758 0.4838E-01 -1.315 91.83 0.1859E-01 pyrite 0.2917E-05 -5.535 0.3500E-03 -3.456 0.6643 0.6982E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity greenalite 0.2187E-02 0.2187E-02 1.0000 -2.660 hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.9978E+00 0.9978E+00 1.0000 -0.001 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.052681 g Volume = 0.019423 cm3 Porosity: 98.0943% V(tot) - V(min): 0.99978E+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: 0.0480000 g log = -1.3188 Original solution: 999.9992902 g Original solution / Rock added: 20833.32 (Water/Rock Ratio), log = 4.3188 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 0.9958E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.4373E-05 1.0005 0.1363E-06 0.1362E-06 CH4,gas 0.4223E-08 1.0008 0.1317E-09 0.1316E-09 H2,gas 0.1070E-04 1.0000 0.3335E-06 0.3335E-06 H2S,gas 0.1177E-06 0.9998 0.3666E-08 0.3667E-08 S2,gas 0.1511E-27 1.0000 0.4707E-29 0.4707E-29 CO,gas 0.4536E-15 1.0000 0.1413E-16 0.1413E-16 SO3,gas 0.3344E-46 1.0000 0.1042E-47 0.1042E-47 O2,gas 0.4201E-02 1.0000 0.1309E-03 0.1309E-03 SO2,gas 0.1555E-23 1.0000 0.4845E-25 0.4845E-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 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.68 -7.87 -2.622 0.10731E+05 -6.865 3 CH4,gas 3.97 -6.91 -10.88 -2.720 0.14844E+05 -9.881 4 H2,gas 9.42 1.94 -7.48 -4.273 0.10201E+05 -6.477 5 H2S,gas -6.90 -16.34 -9.44 -4.718 0.12873E+05 -8.436 6 S2,gas -6.24 -36.56 -30.33 -4.666 0.41375E+05 -29.327 7 CO,gas 5.11 -12.74 -17.85 -5.492 0.24352E+05 -16.850 8 SO3,gas 24.88 -24.11 -48.98 -12.246 0.66826E+05 -47.982 9 O2,gas 66.26 -3.88 -70.14 -46.761 0.95692E+05 -69.141 10 SO2,gas 4.15 -22.16 -26.31 -7.017 0.35901E+05 -25.315 11 HCl,gas 7.30 -13.56 -20.86 -10.430 0.28458E+05 -20.859 19 ankerite -0.28 -4.78 -4.50 -0.750 0.61411E+04 22 aragonite 2.03 -0.07 -2.10 -0.700 0.28658E+04 23 brucite 16.44 14.67 -1.77 -0.354 0.24136E+04 24 calcite 1.87 -0.07 -1.94 -0.647 0.26486E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12973E+04 27 chlorite-Al-free 63.75 62.68 -1.06 -0.044 0.14509E+04 29 coesite -3.00 -6.33 -3.33 -1.110 0.45426E+04 31 cristobalite -3.11 -6.33 -3.22 -1.074 0.43938E+04 37 dolomite,ordered 3.05 -0.08 -3.13 -0.522 0.42696E+04 55 magnesite 2.40 -0.01 -2.41 -0.804 0.32892E+04 56 magnetite 28.64 27.97 -0.67 -0.055 0.91148E+03 59 magnesioferrite 36.36 32.67 -3.69 -0.301 0.50387E+04 70 pyrrhotite -3.74 -6.37 -2.63 -0.875 0.35815E+04 71 pyrrhotiteFe0.875 -6.07 -7.86 -1.79 -0.658 0.24425E+04 72 quartz -3.75 -6.33 -2.58 -0.861 0.35235E+04 77 siderite -1.76 -4.71 -2.95 -0.983 0.40243E+04 81 talc 23.39 18.68 -4.72 -0.277 0.64342E+04 85 tridymite -3.25 -6.33 -3.08 -1.026 0.41974E+04 88 troilite-low -4.00 -6.37 -2.36 -0.788 0.32254E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -6.33 -2.82 -0.939 0.38427E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67103E+04 105 dolomite,disordered 4.07 -0.08 -4.15 -0.692 0.56608E+04 106 ferrous-oxide 13.53 9.97 -3.56 -0.891 0.48611E+04 110 silica-amorphous -2.46 -6.33 -3.87 -1.290 0.52792E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0480000 g New total amount of reactant added: 0.0490000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0490000 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 = 0.2999E-15 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 = 0.2992E-15 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: 0.1220E-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: 999.9992902 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 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.69 -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: 0.0010000 g Current total amount of reactant added: 0.0490000 g New total amount of reactant added: 0.0500000 g Mixing fraction reached given limit of 0.5000E-01 TOTMIX = 0.5000E-01 Execution stopped.