File SKIP_SPECIES.TXT lists species and minerals omitted from the calculations due to given T, P, option switches, or suppression in CHIMRUN, or are suppressed in the SOLTHERM database. It also lists minerals for which density is not specified in SOLTHERM. This is an extended P(to 5 kB), T(to 600 C) run (CON_FLAG = 1). methanol,aq is suppressed in SOLTHERM data file. methanol,aq is suppressed in SOLTHERM data file. CuCl4-3 is suppressed in SOLTHERM data file. H2BO3- is suppressed in SOLTHERM data file. UO2CO3,aq is suppressed in SOLTHERM data file. UO2SO4,aq is suppressed in SOLTHERM data file. UO2Cl2,aq is suppressed in SOLTHERM data file. UO2F2,aq is suppressed in SOLTHERM data file. PO4-3 is suppressed in SOLTHERM data file. H2PO4- is suppressed in SOLTHERM data file. H3PO4 is suppressed in SOLTHERM data file. amesite is suppressed in SOLTHERM data file. antigorite is suppressed in SOLTHERM data file. goethite is suppressed in THIS RUN. goethite is suppressed in THIS RUN. sapphirine-Fe(221) is suppressed in SOLTHERM data file. sapphirine(221) is suppressed in SOLTHERM data file. talc-prl is suppressed in SOLTHERM data file. PrO1.833(s) is suppressed in SOLTHERM data file. niter-NH4 is suppressed in SOLTHERM data file. FMQ_HS-1 is suppressed in THIS RUN. kf-ab-equil is suppressed in THIS RUN. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Species No. Charge Tot.moles Trial molality Gamma Mixing solution H+ 1 1. 0.13040E-04 0.10000E-06 1.0000 0.00000000E+00 H2O 2 0. 0.55508E+02 0.10000E+01 1.0000 0.00000000E+00 Cl- 3 -1. 0.13797E-03 0.10000E-03 1.0000 0.00000000E+00 SO4-- 4 -2. 0.25504E-04 0.10000E-06 1.0000 0.00000000E+00 HCO3- 5 -1. 0.13070E-04 0.10000E-05 1.0000 0.00000000E+00 HS- 6 -1. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 H4SiO4 7 0. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 Ca++ 8 2. 0.14471E-04 0.10000E-06 1.0000 0.00000000E+00 Mg++ 9 2. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 Fe++ 10 2. 0.10000E-15 0.10000E-16 1.0000 0.00000000E+00 Na+ 11 1. 0.16007E-03 0.10000E-06 1.0000 0.00000000E+00 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 The following parameters were given: ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000 SLIM = 0.400000E-01 TEMP = 25.0000 SINC = 0.1000E-02 TEMPC = 0.0000 TOTMIX = 0.000000E+00 ENTH = 0.0000 SENTH = 0.0000 DENTH = 0.0000 TOTWAT = 90.0000 SOLMIN = 0.0000E+00 RM = 0.0000 AQGRM = 0.0000 SUPRNT = 0.1000E-19 VBOX-1 = 1.0000 RHOFRS = 0.0000 RHOROC = 2.5000 The following options were selected: CONFLG = 1 C = 3 IFRAC = 0 IPUNCH = 1 NLOOP = 400 ISTEP = 2 LIMSOL = 1 LOOC = 0 IENTH = 0 ITREF = 0 IDEAL = 0 IPSAT = 1 INCREM = 0 INCP = 0 MINSOL = 1 NEUT = 0 AWAT = 0 CHGF = 0 Of the derived species, only those with molality > 0.10E-19 will appear in the output Species No. Charge Log K(diss) Species No. Charge Log K(diss) HSiO3- 12 -1. 9.8406 MgCO3,aq 46 0. 7.3467 Ca(HSiO3)+ 13 1. 8.8315 Mg(HCO3)+ 47 1. -1.0348 Mg(HSiO3)+ 14 1. 8.5815 MgCl+ 48 1. 0.1360 NaHSiO3,aq 15 0. 8.0107 MgOH+ 49 1. 11.6832 CH4,aq 16 0. 5.8909 NaCl,aq 50 0. 0.7782 C2H6,aq 17 0. 12.4445 NaOH,aq 51 0. 14.2026 C3H8,aq 18 0. 17.2892 O2,aq 52 0. 69.1637 C4H10,aq 19 0. 22.1901 OH- 53 -1. 13.9915 ethanol,aq 20 0. 16.7287 HO2- 54 -1. 62.8867 CO,aq 21 0. 7.1255 H2O2,aq 55 0. 51.2074 CO2,aq 22 0. -6.3405 H2S,aq 56 0. -6.9857 CO3-2 23 -2. 10.3243 S2-2 57 -2. 1.3120 CaCO3,aq 24 0. 6.9985 S3-2 58 -2. -10.2318 Ca(HCO3)+ 25 1. -1.0458 S3- 59 -1. -17.6945 CaCl+ 26 1. 0.2932 S4-2 60 -2. -21.5557 CaCl2,aq 27 0. 0.6463 S5-2 61 -2. -32.6595 CaOH+ 28 1. 12.8342 SO2,aq 62 0. 2.9858 CaSO4,aq 29 0. -2.1096 SO3-2 63 -2. 12.0425 HCl,aq 30 0. 0.7075 HSO3- 64 -1. 4.8423 HClO,aq 31 0. 42.1324 HSO4- 65 -1. -1.9757 ClO- 32 -1. 49.6787 HSO5- 66 -1. 51.8719 HClO2,aq 33 0. 90.2925 S2O3-2 67 -2. -4.7756 Fe+3 34 3. 8.7988 HS2O3- 68 -1. -6.4609 FeCl+ 35 1. 0.1612 H2S2O3,aq 69 0. -7.0455 FeCl2,aq 36 0. 8.1741 S2O4-2 70 -2. 14.7211 FeCl+2 37 2. 7.3189 HS2O4- 71 -1. 12.2305 FeO,aq 38 0. 20.4036 H2S2O4,aq 72 0. 11.8659 FeOH+ 39 1. 9.3129 S2O5-2 73 -2. 14.5003 HFeO2- 40 -1. 29.2025 S2O6-2 74 -2. 16.8455 FeO+ 41 1. 14.4453 S2O8-2 75 -2. 57.0903 FeOH+2 42 2. 11.0029 S3O6-2 76 -2. 7.7927 FeO2- 43 -1. 30.4198 S4O6-2 77 -2. -17.1639 HFeO2,aq 44 0. 20.8182 S5O6-2 78 -2. -13.2443 H2,aq 45 0. 11.5282 79 0. 13.0692 For mixed gases (JSOLS=6), log K(hydrol) = log (K*P) Log K Trial Log K Trial Mineral No. hydrol Moles Mineral No. hydrol Moles H2O,gas 1 2.509 0.0000E+00 minnesotaite 57 15.829 0.0000E+00 CO2,gas 2 -6.813 0.0000E+00 minnesotaite-Mg 58 28.600 0.0000E+00 CH4,gas 3 3.968 0.0000E+00 magnesioferrite 59 36.362 0.0000E+00 H2,gas 4 9.418 0.0000E+00 majorite 60 71.163 0.0000E+00 H2S,gas 5 -6.904 0.0000E+00 merwinite 61 72.488 0.0000E+00 S2,gas 6 -6.236 0.0000E+00 monticellite 62 31.996 0.0000E+00 CO,gas 7 5.113 0.0000E+00 periclase 63 21.386 0.0000E+00 SO3,gas 8 24.876 0.0000E+00 periclase-Fe 64 15.770 0.0000E+00 O2,gas 9 66.258 0.0000E+00 perovskite-Ca 65 30.024 0.0000E+00 SO2,gas 10 4.150 0.0000E+00 perovskite-Fe 66 27.550 0.0000E+00 HCl,gas 11 7.303 0.0000E+00 perovskite-Mg 67 30.041 0.0000E+00 fCO2,1bar20C 12 -7.788 0.0000E+00 phase_A 68 106.851 0.0000E+00 acmite 13 10.050 0.0000E+00 pyrite 69 -24.651 0.0000E+00 akermanite 14 47.757 0.0000E+00 pyrrhotite 70 -3.744 0.0000E+00 akimotoite 15 21.832 0.0000E+00 pyrrhotiteFe0.875 71 -6.066 0.0000E+00 akimotoite-Fe 16 17.450 0.0000E+00 quartz 72 -3.749 0.0000E+00 andradite 17 51.869 0.0000E+00 rankinite 73 52.032 0.0000E+00 anhydrite 18 -4.257 0.0000E+00 riebeckite 74 29.227 0.0000E+00 ankerite 19 -0.278 0.0000E+00 ringwoodite-Fe 75 21.530 0.0000E+00 anthophyllite 20 72.475 0.0000E+00 ringwoodite-Mg 76 36.819 0.0000E+00 anthophyllite-Fe 21 43.965 0.0000E+00 siderite 77 -1.758 0.0000E+00 aragonite 22 2.029 0.0000E+00 spurrite 78 76.575 0.0000E+00 brucite 23 16.437 0.0000E+00 stishovite 79 3.175 0.0000E+00 calcite 24 1.869 0.0000E+00 sulfur 80 -10.517 0.0000E+00 chrysotile 25 32.292 0.0000E+00 talc 81 23.394 0.0000E+00 chondrodite 26 76.239 0.0000E+00 talc-Fe 82 19.624 0.0000E+00 chlorite-Al-free 27 63.746 0.0000E+00 tilleyite 83 54.507 0.0000E+00 clinohumite 28 131.757 0.0000E+00 titanite-CaSi 84 19.390 0.0000E+00 coesite 29 -3.002 0.0000E+00 tridymite 85 -3.255 0.0000E+00 corundum-MgSi 30 24.711 0.0000E+00 tremolite 86 65.626 0.0000E+00 cristobalite 31 -3.111 0.0000E+00 ferroactinolite 87 53.929 0.0000E+00 cummingtonite 32 72.799 0.0000E+00 troilite-low 88 -4.005 0.0000E+00 deerite 33 138.736 0.0000E+00 wadsleyite-Fe 89 21.893 0.0000E+00 diamond 34 -4.478 0.0000E+00 wadsleyite-Mg 90 34.716 0.0000E+00 diopside 35 21.680 0.0000E+00 walstromite 91 14.758 0.0000E+00 hedenbergite 36 19.241 0.0000E+00 wollastonite 92 13.432 0.0000E+00 dolomite,ordered 37 3.047 0.0000E+00 pseudo-wollastonite 93 14.173 0.0000E+00 enstatite 38 23.936 0.0000E+00 akaganeite 94 10.870 0.0000E+00 clinoenstatite-HiP 39 25.290 0.0000E+00 calcium 95 105.272 0.0000E+00 clinoenstatite 40 23.806 0.0000E+00 chalcedony 96 -3.515 0.0000E+00 protoenstatite 41 24.693 0.0000E+00 sepiolite 97 31.532 0.0000E+00 fayalite 42 19.911 0.0000E+00 alite 98 73.679 0.0000E+00 ferrosilite 43 16.247 0.0000E+00 belite 99 38.835 0.0000E+00 forsterite 44 28.686 0.0000E+00 gypsum 100 -4.581 0.0000E+00 graphite 45 -4.987 0.0000E+00 jennite 101 29.456 0.0000E+00 greenalite 46 22.571 0.0000E+00 portlandite 102 22.804 0.0000E+00 grunerite 47 46.486 0.0000E+00 tobermorite 103 11.338 0.0000E+00 halite 48 1.573 0.0000E+00 artinite 104 19.661 0.0000E+00 hematite 49 18.001 0.0000E+00 dolomite,disordered 105 4.067 0.0000E+00 iron 50 24.455 0.0000E+00 ferrous-oxide 106 13.534 0.0000E+00 julgoldite 51 94.252 0.0000E+00 huntite 107 10.318 0.0000E+00 larnite-bredigite 52 39.143 0.0000E+00 hydromagnesite 108 30.872 0.0000E+00 lime 53 32.843 0.0000E+00 nesquehonite 109 4.998 0.0000E+00 lizardite 54 31.343 0.0000E+00 silica-amorphous 110 -2.462 0.0000E+00 magnesite 55 2.401 0.0000E+00 sodium-oxide 111 67.428 0.0000E+00 magnetite 56 28.640 0.0000E+00 112 0.000 0.0000E+00 Initial composition of reactant (wt%): SiO2 43.90 CaO 0.6000 Fe2O3 1.340 Na2O 0.9200E-02 FeO 6.490 FeS 0.6850E-01 MgO 45.90 NaCl 0.5300E-02 Sum of wt% of reactants: 98.3130 Reactant consumed: 0.0000000 g log =-100.0000 Original solution: 0.0000000 g Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000 The following minerals and/or gases with identical index are in solid solution: H2O,gas 6 CO2,gas 6 CH4,gas 6 H2,gas 6 H2S,gas 6 S2,gas 6 CO,gas 6 SO3,gas 6 SO2,gas 6 HCl,gas 6 andradite 8 diopside 5 hedenbergite 5 iron 9 magnetite 14 talc 7 talc-Fe 7 tremolite 2 ferroactinolite 2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 20 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0000000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2355114E-03 Osmotic coef. = 0.9921 True ionic strength = .2311024E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.22809E-05 -5.6419 0.22020E-05 -5.6572 0.96541E+00 -0.0153 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13318E-03 -3.8755 0.96530E+00 -0.0153 4 SO4-- 0.25460E-04 -4.5941 0.23328E-04 -4.6321 0.91625E+00 -0.0380 5 HCO3- 0.23107E-05 -5.6363 0.22305E-05 -5.6516 0.96531E+00 -0.0153 6 HS- 0.17638E-25 -25.7535 0.17026E-25 -25.7689 0.96530E+00 -0.0153 7 H4SiO4 0.99994E-16 -16.0000 0.99994E-16 -16.0000 0.10000E+01 0.0000 8 Ca++ 0.14430E-04 -4.8407 0.13221E-04 -4.8787 0.91617E+00 -0.0380 9 Mg++ 0.99990E-16 -16.0000 0.91603E-16 -16.0381 0.91613E+00 -0.0380 10 Fe++ 0.99971E-16 -16.0001 0.91588E-16 -16.0382 0.91614E+00 -0.0380 11 Na+ 0.16007E-03 -3.7957 0.15451E-03 -3.8110 0.96530E+00 -0.0153 22 CO2,aq 0.10759E-04 -4.9682 0.10758E-04 -4.9682 0.99994E+00 0.0000 23 CO3-2 0.52395E-10 -10.2807 0.48006E-10 -10.3187 0.91623E+00 -0.0380 24 CaCO3,aq 0.13439E-11 -11.8716 0.13439E-11 -11.8716 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.33948E-09 -9.4692 0.32770E-09 -9.4845 0.96531E+00 -0.0153 26 CaCl+ 0.92865E-09 -9.0321 0.89644E-09 -9.0475 0.96531E+00 -0.0153 27 CaCl2,aq 0.52945E-13 -13.2762 0.52945E-13 -13.2762 0.10000E+01 0.0000 28 CaOH+ 0.91115E-12 -12.0404 0.87955E-12 -12.0557 0.96531E+00 -0.0153 29 CaSO4,aq 0.39694E-07 -7.4013 0.39694E-07 -7.4013 0.10000E+01 0.0000 30 HCl,aq 0.57518E-10 -10.2402 0.57518E-10 -10.2402 0.10000E+01 0.0000 39 FeOH+ 0.20965E-19 -19.6785 0.20238E-19 -19.6938 0.96531E+00 -0.0153 45 H2,aq 0.39990E-15 -15.3981 0.39988E-15 -15.3981 0.99994E+00 0.0000 50 NaCl,aq 0.34296E-08 -8.4648 0.34296E-08 -8.4648 0.10000E+01 0.0000 51 NaOH,aq 0.44007E-12 -12.3565 0.44007E-12 -12.3565 0.10000E+01 0.0000 53 OH- 0.47978E-08 -8.3190 0.46312E-08 -8.3343 0.96529E+00 -0.0153 64 HSO3- 0.10323E-18 -18.9862 0.99647E-19 -19.0015 0.96530E+00 -0.0153 65 HSO4- 0.50318E-08 -8.2983 0.48573E-08 -8.3136 0.96533E+00 -0.0153 Charge balance for all species = 0.3000E-15 Solid products produced: Mass = 0.000000 g Volume = 0.000000 cm3 Porosity: 100.0000% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0000000 g log =-100.0000 Original solution: 0.0000000 g Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000 Gas composition at saturation ( 0 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 600.0000 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5643E-09 1.0000 0.3099E-01 0.3099E-01 CO2,gas 0.5813E-11 1.0000 0.3193E-03 0.3193E-03 CH4,gas 0.3189E-37 1.0000 0.1752E-29 0.1752E-29 H2,gas 0.9373E-20 1.0000 0.5148E-12 0.5148E-12 H2S,gas 0.5476E-31 1.0000 0.3008E-23 0.3008E-23 S2,gas 0.2420E-55 1.0000 0.1329E-47 0.1329E-47 CO,gas 0.9304E-27 1.0000 0.5111E-19 0.5111E-19 SO3,gas 0.2740E-47 1.0000 0.1505E-39 0.1505E-39 O2,gas 0.1000E+01 1.0000 0.5493E+08 0.5493E+08 SO2,gas 0.1967E-30 1.0000 0.1081E-22 0.1081E-22 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -11.31 -4.50 -1.499 0.61336E+04 -3.496 3 CH4,gas 3.97 -26.79 -30.76 -7.689 0.41961E+05 -29.757 4 H2,gas 9.42 -3.87 -13.29 -7.593 0.18129E+05 -12.288 5 H2S,gas -6.90 -31.43 -24.52 -12.261 0.33455E+05 -23.522 6 S2,gas -6.24 -55.11 -48.88 -7.519 0.66681E+05 -47.876 7 CO,gas 5.11 -15.18 -20.29 -6.244 0.27683E+05 -19.292 8 SO3,gas 24.88 -15.95 -40.82 -10.206 0.55693E+05 -39.822 9 O2,gas 66.26 7.74 -58.52 -39.012 0.79835E+05 -57.518 10 SO2,gas 4.15 -19.82 -23.97 -6.391 0.32697E+05 -22.966 11 HCl,gas 7.30 -9.53 -16.84 -8.418 0.22968E+05 -16.835 12 fCO2,1bar20C -7.79 -11.31 -3.52 -1.174 0.48033E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67255E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0000000 g New total amount of reactant added: 0.0010000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 15 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2606891E-03 Osmotic coef. = 0.9915 True ionic strength = .2660937E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.10943E-08 -8.9609 0.10551E-08 -8.9767 0.96422E+00 -0.0158 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13302E-03 -3.8761 0.96410E+00 -0.0159 4 SO4-- 0.25473E-04 -4.5939 0.23224E-04 -4.6341 0.91172E+00 -0.0401 5 HCO3- 0.12429E-04 -4.9056 0.11982E-04 -4.9215 0.96411E+00 -0.0159 6 HS- 0.23925E-29 -29.6211 0.23066E-29 -29.6370 0.96410E+00 -0.0159 7 H4SiO4 0.63907E-05 -5.1945 0.63907E-05 -5.1945 0.10000E+01 0.0000 8 Ca++ 0.14519E-04 -4.8381 0.13236E-04 -4.8783 0.91163E+00 -0.0402 9 Mg++ 0.11355E-04 -4.9448 0.10351E-04 -4.9850 0.91158E+00 -0.0402 10 Fe++ 0.67392E-06 -6.1714 0.61434E-06 -6.2116 0.91159E+00 -0.0402 11 Na+ 0.16006E-03 -3.7957 0.15432E-03 -3.8116 0.96409E+00 -0.0159 12 HSiO3- 0.90690E-06 -6.0424 0.87434E-06 -6.0583 0.96410E+00 -0.0159 13 Ca(HSiO3)+ 0.12257E-09 -9.9116 0.11817E-09 -9.9275 0.96411E+00 -0.0159 14 Mg(HSiO3)+ 0.17045E-09 -9.7684 0.16434E-09 -9.7843 0.96411E+00 -0.0159 15 NaHSiO3,aq 0.91189E-08 -8.0401 0.91189E-08 -8.0401 0.10000E+01 0.0000 22 CO2,aq 0.27695E-07 -7.5576 0.27694E-07 -7.5576 0.99994E+00 0.0000 23 CO3-2 0.59031E-06 -6.2289 0.53818E-06 -6.2691 0.91170E+00 -0.0401 24 CaCO3,aq 0.15083E-07 -7.8215 0.15083E-07 -7.8215 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18280E-08 -8.7380 0.17624E-08 -8.7539 0.96411E+00 -0.0159 26 CaCl+ 0.92971E-09 -9.0317 0.89635E-09 -9.0475 0.96411E+00 -0.0159 27 CaCl2,aq 0.52874E-13 -13.2768 0.52874E-13 -13.2768 0.10000E+01 0.0000 28 CaOH+ 0.19060E-08 -8.7199 0.18376E-08 -8.7357 0.96411E+00 -0.0159 29 CaSO4,aq 0.39563E-07 -7.4027 0.39563E-07 -7.4027 0.10000E+01 0.0000 30 HCl,aq 0.27527E-13 -13.5602 0.27527E-13 -13.5602 0.10000E+01 0.0000 35 FeCl+ 0.58480E-10 -10.2330 0.56382E-10 -10.2489 0.96411E+00 -0.0159 38 FeO,aq 0.21785E-08 -8.6618 0.21785E-08 -8.6618 0.10000E+01 0.0000 39 FeOH+ 0.29385E-06 -6.5319 0.28330E-06 -6.5477 0.96411E+00 -0.0159 40 HFeO2- 0.34029E-08 -8.4682 0.32807E-08 -8.4840 0.96410E+00 -0.0159 41 FeO+ 0.21827E-09 -9.6610 0.21043E-09 -9.6769 0.96411E+00 -0.0159 42 FeOH+2 0.67458E-15 -15.1710 0.61495E-15 -15.2112 0.91161E+00 -0.0402 43 FeO2- 0.20791E-07 -7.6821 0.20045E-07 -7.6980 0.96410E+00 -0.0159 44 HFeO2,aq 0.84502E-07 -7.0731 0.84502E-07 -7.0731 0.10000E+01 0.0000 45 H2,aq 0.29193E-15 -15.5347 0.29191E-15 -15.5348 0.99994E+00 0.0000 46 MgCO3,aq 0.52907E-08 -8.2765 0.52907E-08 -8.2765 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.13939E-08 -8.8558 0.13439E-08 -8.8716 0.96411E+00 -0.0159 48 MgCl+ 0.10442E-08 -8.9812 0.10068E-08 -8.9971 0.96411E+00 -0.0159 49 MgOH+ 0.21104E-07 -7.6756 0.20347E-07 -7.6915 0.96411E+00 -0.0159 50 NaCl,aq 0.34209E-08 -8.4659 0.34209E-08 -8.4659 0.10000E+01 0.0000 51 NaOH,aq 0.91721E-09 -9.0375 0.91721E-09 -9.0375 0.10000E+01 0.0000 53 OH- 0.10025E-04 -4.9989 0.96650E-05 -5.0148 0.96409E+00 -0.0159 65 HSO4- 0.24034E-11 -11.6192 0.23172E-11 -11.6350 0.96413E+00 -0.0159 Charge balance for all species = 0.3001E-15 Solid products produced: Mass = 0.000000 g Volume = 0.000000 cm3 Porosity: 100.0000% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0010000 g log = -3.0000 Original solution: 0.0000000 g Original solution / Rock added: 0.00 (Water/Rock Ratio), log = 0.0000 Gas composition at saturation ( 0 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 600.0000 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.3007E-09 1.0000 0.3099E-01 0.3099E-01 CO2,gas 0.7974E-14 1.0000 0.8219E-06 0.8219E-06 CH4,gas 0.1242E-40 1.0000 0.1280E-32 0.1280E-32 H2,gas 0.3646E-20 1.0000 0.3758E-12 0.3758E-12 H2S,gas 0.1894E-38 1.0000 0.1953E-30 0.1953E-30 S2,gas 0.1020E-69 1.0000 0.1051E-61 0.1051E-61 CO,gas 0.9317E-30 1.0000 0.9603E-22 0.9603E-22 SO3,gas 0.3338E-54 1.0000 0.3440E-46 0.3440E-46 O2,gas 0.1000E+01 1.0000 0.1031E+09 0.1031E+09 SO2,gas 0.1749E-37 1.0000 0.1803E-29 0.1803E-29 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 27.49 9.49 1.150 -0.12946E+05 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -13.90 -7.09 -2.362 0.96662E+04 -6.085 3 CH4,gas 3.97 -29.92 -33.89 -8.473 0.46239E+05 -32.893 4 H2,gas 9.42 -4.01 -13.43 -7.671 0.18316E+05 -12.425 5 H2S,gas -6.90 -38.61 -31.71 -15.855 0.43261E+05 -30.709 6 S2,gas -6.24 -69.21 -62.98 -9.689 0.85920E+05 -61.978 7 CO,gas 5.11 -17.90 -23.02 -7.082 0.31403E+05 -22.018 8 SO3,gas 24.88 -22.59 -47.46 -11.866 0.64754E+05 -46.463 9 O2,gas 66.26 8.01 -58.24 -38.830 0.79463E+05 -57.245 10 SO2,gas 4.15 -26.59 -30.74 -8.198 0.41944E+05 -29.744 11 HCl,gas 7.30 -12.85 -20.16 -10.078 0.27498E+05 -20.155 13 acmite 10.05 8.52 -1.53 -0.159 0.20852E+04 17 andradite 51.87 51.13 -0.74 -0.038 0.10049E+04 19 ankerite -0.28 -2.98 -2.70 -0.450 0.36856E+04 21 anthophyllite-Fe 43.97 40.64 -3.33 -0.090 0.45405E+04 22 aragonite 2.03 -0.82 -2.85 -0.951 0.38905E+04 23 brucite 16.44 12.97 -3.47 -0.694 0.47324E+04 24 calcite 1.87 -0.82 -2.69 -0.897 0.36733E+04 25 chrysotile 32.29 28.52 -3.78 -0.315 0.51512E+04 29 coesite -3.00 -5.19 -2.19 -0.731 0.29914E+04 31 cristobalite -3.11 -5.19 -2.08 -0.695 0.28426E+04 33 deerite 138.74 161.04 22.30 0.329 -0.30427E+05 36 hedenbergite 19.24 14.43 -4.81 -0.481 0.65660E+04 37 dolomite,ordered 3.05 -1.75 -4.80 -0.800 0.65485E+04 42 fayalite 19.91 18.29 -1.62 -0.232 0.22124E+04 43 ferrosilite 16.25 13.09 -3.15 -0.315 0.43004E+04 46 greenalite 22.57 24.84 2.27 0.189 -0.30907E+04 51 julgoldite 94.25 99.60 5.35 0.139 -0.72928E+04 54 lizardite 31.34 28.52 -2.83 -0.236 0.38566E+04 55 magnesite 2.40 -0.93 -3.33 -1.110 0.45435E+04 56 magnetite 28.64 39.23 10.59 0.865 -0.14450E+05 57 minnesotaite 15.83 14.45 -1.38 -0.081 0.18853E+04 59 magnesioferrite 36.36 40.46 4.10 0.334 -0.55886E+04 64 periclase-Fe 15.77 11.74 -4.03 -1.007 0.54961E+04 72 quartz -3.75 -5.19 -1.45 -0.482 0.19723E+04 74 riebeckite 29.23 31.49 2.26 0.062 -0.30881E+04 75 ringwoodite-Fe 21.53 18.29 -3.24 -0.463 0.44210E+04 77 siderite -1.76 -2.16 -0.40 -0.133 0.54410E+03 85 tridymite -3.25 -5.19 -1.94 -0.647 0.26462E+04 89 wadsleyite-Fe 21.89 18.29 -3.60 -0.515 0.49162E+04 94 akaganeite 10.87 13.75 2.87 0.622 -0.39220E+04 96 chalcedony -3.51 -5.19 -1.68 -0.560 0.22915E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67274E+04 106 ferrous-oxide 13.53 11.74 -1.79 -0.448 0.24455E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.911 0.37280E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 21 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2583617E-03 Osmotic coef. = 0.9915 True ionic strength = .2636370E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.12548E-08 -8.9014 0.12100E-08 -8.9172 0.96430E+00 -0.0158 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13303E-03 -3.8761 0.96418E+00 -0.0158 4 SO4-- 0.25353E-04 -4.5960 0.23123E-04 -4.6360 0.91203E+00 -0.0400 5 HCO3- 0.12500E-04 -4.9031 0.12052E-04 -4.9189 0.96419E+00 -0.0158 6 HS- 0.11844E-06 -6.9265 0.11420E-06 -6.9423 0.96418E+00 -0.0158 7 H4SiO4 0.64950E-05 -5.1874 0.64950E-05 -5.1874 0.10000E+01 0.0000 8 Ca++ 0.14521E-04 -4.8380 0.13242E-04 -4.8780 0.91194E+00 -0.0400 9 Mg++ 0.11358E-04 -4.9447 0.10358E-04 -4.9847 0.91189E+00 -0.0401 10 Fe++ 0.10775E-07 -7.9676 0.98256E-08 -8.0076 0.91190E+00 -0.0401 11 Na+ 0.16006E-03 -3.7957 0.15433E-03 -3.8116 0.96417E+00 -0.0158 12 HSiO3- 0.80364E-06 -6.0949 0.77486E-06 -6.1108 0.96418E+00 -0.0158 13 Ca(HSiO3)+ 0.10867E-09 -9.9639 0.10477E-09 -9.9797 0.96419E+00 -0.0158 14 Mg(HSiO3)+ 0.15114E-09 -9.8206 0.14573E-09 -9.8364 0.96419E+00 -0.0158 15 NaHSiO3,aq 0.80821E-08 -8.0925 0.80821E-08 -8.0925 0.10000E+01 0.0000 16 CH4,aq 0.76531E-13 -13.1162 0.76526E-13 -13.1162 0.99994E+00 0.0000 21 CO,aq 0.49096E-19 -19.3090 0.49096E-19 -19.3090 0.10000E+01 0.0000 22 CO2,aq 0.31945E-07 -7.4956 0.31943E-07 -7.4956 0.99994E+00 0.0000 23 CO3-2 0.51755E-06 -6.2860 0.47201E-06 -6.3260 0.91201E+00 -0.0400 24 CaCO3,aq 0.13235E-07 -7.8783 0.13235E-07 -7.8783 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18394E-08 -8.7353 0.17735E-08 -8.7512 0.96419E+00 -0.0158 26 CaCl+ 0.93017E-09 -9.0314 0.89687E-09 -9.0473 0.96419E+00 -0.0158 27 CaCl2,aq 0.52909E-13 -13.2765 0.52909E-13 -13.2765 0.10000E+01 0.0000 28 CaOH+ 0.16627E-08 -8.7792 0.16032E-08 -8.7950 0.96419E+00 -0.0158 29 CaSO4,aq 0.39410E-07 -7.4044 0.39410E-07 -7.4044 0.10000E+01 0.0000 30 HCl,aq 0.31571E-13 -13.5007 0.31571E-13 -13.5007 0.10000E+01 0.0000 35 FeCl+ 0.93532E-12 -12.0290 0.90183E-12 -12.0449 0.96419E+00 -0.0158 38 FeO,aq 0.26493E-10 -10.5769 0.26493E-10 -10.5769 0.10000E+01 0.0000 39 FeOH+ 0.40978E-08 -8.3875 0.39510E-08 -8.4033 0.96419E+00 -0.0158 40 HFeO2- 0.36082E-10 -10.4427 0.34789E-10 -10.4586 0.96418E+00 -0.0158 41 FeO+ 0.45058E-14 -14.3462 0.43445E-14 -14.3621 0.96419E+00 -0.0158 42 FeOH+2 0.15966E-19 -19.7968 0.14560E-19 -19.8368 0.91192E+00 -0.0400 43 FeO2- 0.32635E-12 -12.4863 0.31466E-12 -12.5022 0.96418E+00 -0.0158 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.13321E-09 -9.8755 0.13321E-09 -9.8755 0.99994E+00 0.0000 46 MgCO3,aq 0.46431E-08 -8.3332 0.46431E-08 -8.3332 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.14027E-08 -8.8530 0.13525E-08 -8.8689 0.96419E+00 -0.0158 48 MgCl+ 0.10449E-08 -8.9809 0.10075E-08 -8.9968 0.96419E+00 -0.0158 49 MgOH+ 0.18413E-07 -7.7349 0.17753E-07 -7.7507 0.96419E+00 -0.0158 50 NaCl,aq 0.34215E-08 -8.4658 0.34215E-08 -8.4658 0.10000E+01 0.0000 51 NaOH,aq 0.79987E-09 -9.0970 0.79987E-09 -9.0970 0.10000E+01 0.0000 53 OH- 0.87410E-05 -5.0584 0.84278E-05 -5.0743 0.96417E+00 -0.0158 56 H2S,aq 0.13370E-08 -8.8739 0.13370E-08 -8.8739 0.99994E+00 0.0000 57 S2-2 0.15510E-16 -16.8094 0.14145E-16 -16.8494 0.91201E+00 -0.0400 63 SO3-2 0.10333E-14 -14.9858 0.94252E-15 -15.0257 0.91218E+00 -0.0399 64 HSO3- 0.18753E-16 -16.7269 0.18081E-16 -16.7428 0.96418E+00 -0.0158 65 HSO4- 0.27440E-11 -11.5616 0.26458E-11 -11.5774 0.96421E+00 -0.0158 67 S2O3-2 0.20899E-15 -15.6799 0.19060E-15 -15.7199 0.91201E+00 -0.0400 Charge balance for all species = 0.2999E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1254821E-08 -.1007903E-04 -.1015894E-01 0.0000 2 H2O 0.1000000E+01 0.5550826E+02 0.9999866E+06 0.0000 3 Cl- 0.1379713E-03 0.1379767E-03 0.4891634E+01 5.0412 4 SO4-- 0.2535338E-04 0.2539276E-04 0.2439242E+01 13.1985 5 HCO3- 0.1249954E-04 0.1307016E-04 0.7974954E+00 3.9983 6 HS- 0.1184389E-06 0.1198091E-06 0.3962282E-02 1.9749 7 H4SiO4 0.6495026E-05 0.7307012E-05 0.7023084E+00 -5.1874 8 Ca++ 0.1452104E-04 0.1457822E-04 0.5842595E+00 12.9564 9 Mg++ 0.1135841E-04 0.1138407E-04 0.2767663E+00 12.8497 10 Fe++ 0.1077490E-07 0.1493801E-07 0.8342338E-03 9.8268 11 Na+ 0.1600645E-03 0.1600768E-03 0.3680092E+01 5.1057 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1207385E-04 -.1007891E-04 -.1994946E-05 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.1063971E-05 0.0000000E+00 3 Cl- 0.1379751E-03 0.1379751E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2552545E-04 0.2539245E-04 0.1329964E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1318871E-07 0.1198077E-06 -.1329964E-06 0.0000000E+00 7 H4SiO4 0.7306924E-05 0.7306924E-05 0.0000000E+00 0.0000000E+00 8 Ca++ 0.1457805E-04 0.1457805E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1138393E-04 0.1138393E-04 0.0000000E+00 0.0000000E+00 10 Fe++ 0.1078909E-05 0.1493783E-07 0.1063971E-05 0.0000000E+00 11 Na+ 0.1600749E-03 0.1600749E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0010000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.5320E-06 -6.274 0.8496E-04 -4.071 100.0 0.1610E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000085 g Volume = 0.000016 cm3 Porosity: 99.9984% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0010000 g log = -3.0000 Original solution: 999.9992902 g Original solution / Rock added: 999999.29 (Water/Rock Ratio), log = 6.0000 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0315 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9843E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.3006E-04 1.0005 0.9480E-06 0.9475E-06 CH4,gas 0.2030E-08 1.0008 0.6404E-10 0.6399E-10 H2,gas 0.5441E-05 1.0000 0.1715E-06 0.1715E-06 H2S,gas 0.3518E-06 0.9998 0.1109E-07 0.1109E-07 S2,gas 0.5163E-26 1.0000 0.1627E-27 0.1627E-27 CO,gas 0.1604E-14 1.0000 0.5055E-16 0.5055E-16 SO3,gas 0.1429E-44 1.0000 0.4505E-46 0.4505E-46 O2,gas 0.1570E-01 1.0000 0.4950E-03 0.4950E-03 SO2,gas 0.3418E-22 1.0000 0.1077E-23 0.1077E-23 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 69 pyrite -24.65 -23.55 1.11 0.260 -0.15082E+04 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -13.84 -7.02 -2.341 0.95816E+04 -6.023 3 CH4,gas 3.97 -7.23 -11.19 -2.798 0.15271E+05 -10.194 4 H2,gas 9.42 1.65 -7.77 -4.438 0.10595E+05 -6.766 5 H2S,gas -6.90 -15.86 -8.96 -4.478 0.12217E+05 -7.955 6 S2,gas -6.24 -35.02 -28.79 -4.429 0.39276E+05 -27.789 7 CO,gas 5.11 -12.18 -17.30 -5.322 0.23597E+05 -16.296 8 SO3,gas 24.88 -22.47 -47.35 -11.837 0.64594E+05 -46.346 9 O2,gas 66.26 -3.31 -69.56 -46.376 0.94904E+05 -68.563 10 SO2,gas 4.15 -20.82 -24.97 -6.658 0.34063E+05 -23.968 11 HCl,gas 7.30 -12.79 -20.10 -10.048 0.27417E+05 -20.096 19 ankerite -0.28 -4.89 -4.61 -0.769 0.62911E+04 22 aragonite 2.03 -0.88 -2.91 -0.969 0.39680E+04 23 brucite 16.44 12.85 -3.59 -0.717 0.48943E+04 24 calcite 1.87 -0.88 -2.75 -0.916 0.37507E+04 25 chrysotile 32.29 28.17 -4.12 -0.343 0.56179E+04 29 coesite -3.00 -5.19 -2.19 -0.729 0.29818E+04 31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28330E+04 37 dolomite,ordered 3.05 -1.87 -4.91 -0.819 0.67033E+04 46 greenalite 22.57 19.11 -3.47 -0.289 0.47281E+04 54 lizardite 31.34 28.17 -3.17 -0.264 0.43232E+04 55 magnesite 2.40 -0.99 -3.39 -1.129 0.46208E+04 56 magnetite 28.64 27.83 -0.81 -0.066 0.11085E+04 70 pyrrhotite -3.74 -6.03 -2.29 -0.763 0.31229E+04 71 pyrrhotiteFe0.875 -6.07 -7.47 -1.40 -0.515 0.19105E+04 72 quartz -3.75 -5.19 -1.44 -0.480 0.19627E+04 77 siderite -1.76 -4.01 -2.25 -0.751 0.30722E+04 85 tridymite -3.25 -5.19 -1.93 -0.644 0.26366E+04 88 troilite-low -4.00 -6.03 -2.03 -0.676 0.27669E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.19 -1.67 -0.558 0.22819E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67297E+04 106 ferrous-oxide 13.53 9.83 -3.71 -0.927 0.50582E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.909 0.37184E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0010000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2582999E-03 Osmotic coef. = 0.9915 True ionic strength = .2636284E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.12429E-08 -8.9055 0.11986E-08 -8.9213 0.96430E+00 -0.0158 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13303E-03 -3.8761 0.96418E+00 -0.0158 4 SO4-- 0.25347E-04 -4.5961 0.23117E-04 -4.6361 0.91203E+00 -0.0400 5 HCO3- 0.12495E-04 -4.9033 0.12048E-04 -4.9191 0.96419E+00 -0.0158 6 HS- 0.30803E-07 -7.5114 0.29699E-07 -7.5273 0.96418E+00 -0.0158 7 H4SiO4 0.64881E-05 -5.1879 0.64881E-05 -5.1879 0.10000E+01 0.0000 8 Ca++ 0.14521E-04 -4.8380 0.13242E-04 -4.8780 0.91194E+00 -0.0400 9 Mg++ 0.11358E-04 -4.9447 0.10357E-04 -4.9847 0.91189E+00 -0.0401 10 Fe++ 0.89448E-08 -8.0484 0.81568E-08 -8.0885 0.91190E+00 -0.0401 11 Na+ 0.16006E-03 -3.7957 0.15433E-03 -3.8116 0.96417E+00 -0.0158 12 HSiO3- 0.81046E-06 -6.0913 0.78143E-06 -6.1071 0.96418E+00 -0.0158 13 Ca(HSiO3)+ 0.10959E-09 -9.9602 0.10566E-09 -9.9761 0.96419E+00 -0.0158 14 Mg(HSiO3)+ 0.15242E-09 -9.8170 0.14696E-09 -9.8328 0.96419E+00 -0.0158 15 NaHSiO3,aq 0.81507E-08 -8.0888 0.81507E-08 -8.0888 0.10000E+01 0.0000 16 CH4,aq 0.19901E-13 -13.7011 0.19900E-13 -13.7012 0.99994E+00 0.0000 21 CO,aq 0.34801E-19 -19.4584 0.34801E-19 -19.4584 0.10000E+01 0.0000 22 CO2,aq 0.31631E-07 -7.4999 0.31630E-07 -7.4999 0.99994E+00 0.0000 23 CO3-2 0.52230E-06 -6.2821 0.47634E-06 -6.3221 0.91201E+00 -0.0400 24 CaCO3,aq 0.13357E-07 -7.8743 0.13357E-07 -7.8743 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18387E-08 -8.7355 0.17729E-08 -8.7513 0.96419E+00 -0.0158 26 CaCl+ 0.93016E-09 -9.0314 0.89686E-09 -9.0473 0.96419E+00 -0.0158 27 CaCl2,aq 0.52908E-13 -13.2765 0.52908E-13 -13.2765 0.10000E+01 0.0000 28 CaOH+ 0.16786E-08 -8.7751 0.16185E-08 -8.7909 0.96419E+00 -0.0158 29 CaSO4,aq 0.39400E-07 -7.4045 0.39400E-07 -7.4045 0.10000E+01 0.0000 30 HCl,aq 0.31272E-13 -13.5048 0.31272E-13 -13.5048 0.10000E+01 0.0000 35 FeCl+ 0.77646E-12 -12.1099 0.74866E-12 -12.1257 0.96419E+00 -0.0158 38 FeO,aq 0.22415E-10 -10.6495 0.22415E-10 -10.6495 0.10000E+01 0.0000 39 FeOH+ 0.34343E-08 -8.4642 0.33113E-08 -8.4800 0.96419E+00 -0.0158 40 HFeO2- 0.30820E-10 -10.5112 0.29716E-10 -10.5270 0.96418E+00 -0.0158 41 FeO+ 0.44632E-14 -14.3504 0.43034E-14 -14.3662 0.96419E+00 -0.0158 42 FeOH+2 0.15665E-19 -19.8051 0.14286E-19 -19.8451 0.91192E+00 -0.0400 43 FeO2- 0.32947E-12 -12.4822 0.31766E-12 -12.4980 0.96418E+00 -0.0158 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.95363E-10 -10.0206 0.95357E-10 -10.0206 0.99994E+00 0.0000 46 MgCO3,aq 0.46857E-08 -8.3292 0.46857E-08 -8.3292 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.14022E-08 -8.8532 0.13520E-08 -8.8690 0.96419E+00 -0.0158 48 MgCl+ 0.10449E-08 -8.9809 0.10075E-08 -8.9968 0.96419E+00 -0.0158 49 MgOH+ 0.18588E-07 -7.7308 0.17923E-07 -7.7466 0.96419E+00 -0.0158 50 NaCl,aq 0.34215E-08 -8.4658 0.34215E-08 -8.4658 0.10000E+01 0.0000 51 NaOH,aq 0.80751E-09 -9.0929 0.80751E-09 -9.0929 0.10000E+01 0.0000 53 OH- 0.88245E-05 -5.0543 0.85083E-05 -5.0702 0.96417E+00 -0.0158 56 H2S,aq 0.34444E-09 -9.4629 0.34442E-09 -9.4629 0.99994E+00 0.0000 57 S2-2 0.14654E-17 -17.8340 0.13365E-17 -17.8740 0.91201E+00 -0.0400 63 SO3-2 0.73949E-15 -15.1311 0.67456E-15 -15.1710 0.91219E+00 -0.0399 64 HSO3- 0.13294E-16 -16.8763 0.12818E-16 -16.8922 0.96418E+00 -0.0158 65 HSO4- 0.27173E-11 -11.5659 0.26201E-11 -11.5817 0.96421E+00 -0.0158 67 S2O3-2 0.53826E-16 -16.2690 0.49089E-16 -16.3090 0.91201E+00 -0.0400 Charge balance for all species = 0.3000E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1242947E-08 -.1017514E-04 -.1025582E-01 0.0000 2 H2O 0.1000000E+01 0.5550826E+02 0.9999866E+06 0.0000 3 Cl- 0.1379713E-03 0.1379767E-03 0.4891634E+01 5.0453 4 SO4-- 0.2534714E-04 0.2538652E-04 0.2438642E+01 13.2066 5 HCO3- 0.1249494E-04 0.1307016E-04 0.7974954E+00 4.0022 6 HS- 0.3080251E-07 0.3117058E-07 0.1030862E-02 1.3941 7 H4SiO4 0.6488139E-05 0.7307012E-05 0.7023084E+00 -5.1879 8 Ca++ 0.1452091E-04 0.1457822E-04 0.5842595E+00 12.9646 9 Mg++ 0.1135819E-04 0.1138407E-04 0.2767663E+00 12.8579 10 Fe++ 0.8944803E-08 0.1243492E-07 0.6944454E-03 9.7542 11 Na+ 0.1600644E-03 0.1600768E-03 0.3680092E+01 5.1098 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1207385E-04 -.1017502E-04 -.1898829E-05 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.9715938E-06 0.0000000E+00 3 Cl- 0.1379751E-03 0.1379751E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2552545E-04 0.2538621E-04 0.1392393E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1318871E-07 0.3117020E-07 -.4435892E-07 0.0000000E+00 7 H4SiO4 0.7306924E-05 0.7306924E-05 0.0000000E+00 0.0000000E+00 8 Ca++ 0.1457805E-04 0.1457805E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1138393E-04 0.1138393E-04 0.0000000E+00 0.0000000E+00 10 Fe++ 0.1078909E-05 0.1243478E-07 0.1066474E-05 0.0000000E+00 11 Na+ 0.1600749E-03 0.1600749E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0010000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.5095E-06 -6.293 0.8137E-04 -4.090 93.46 0.1542E-04 pyrite 0.4744E-07 -7.324 0.5692E-05 -5.245 6.538 0.1136E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000087 g Volume = 0.000017 cm3 Porosity: 99.9983% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0010000 g log = -3.0000 Original solution: 999.9992902 g Original solution / Rock added: 999999.29 (Water/Rock Ratio), log = 6.0000 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0320 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9698E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.2933E-04 1.0005 0.9387E-06 0.9382E-06 CH4,gas 0.5201E-09 1.0008 0.1665E-10 0.1664E-10 H2,gas 0.3837E-05 1.0000 0.1228E-06 0.1228E-06 H2S,gas 0.8929E-07 0.9998 0.2856E-08 0.2856E-08 S2,gas 0.6588E-27 1.0000 0.2107E-28 0.2107E-28 CO,gas 0.1120E-14 1.0000 0.3583E-16 0.3583E-16 SO3,gas 0.1381E-44 1.0000 0.4419E-46 0.4419E-46 O2,gas 0.3019E-01 1.0000 0.9659E-03 0.9659E-03 SO2,gas 0.2365E-22 1.0000 0.7566E-24 0.7566E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -13.84 -7.03 -2.342 0.95875E+04 -6.027 3 CH4,gas 3.97 -7.81 -11.78 -2.945 0.16069E+05 -10.779 4 H2,gas 9.42 1.51 -7.91 -4.521 0.10793E+05 -6.911 5 H2S,gas -6.90 -16.45 -9.54 -4.772 0.13021E+05 -8.544 6 S2,gas -6.24 -35.91 -29.68 -4.566 0.40487E+05 -28.676 7 CO,gas 5.11 -12.33 -17.45 -5.368 0.23801E+05 -16.446 8 SO3,gas 24.88 -22.48 -47.35 -11.839 0.64605E+05 -46.355 9 O2,gas 66.26 -3.02 -69.27 -46.182 0.94508E+05 -68.273 10 SO2,gas 4.15 -20.97 -25.12 -6.699 0.34272E+05 -24.121 11 HCl,gas 7.30 -12.80 -20.10 -10.050 0.27422E+05 -20.100 19 ankerite -0.28 -4.96 -4.68 -0.781 0.63906E+04 22 aragonite 2.03 -0.88 -2.90 -0.968 0.39626E+04 23 brucite 16.44 12.86 -3.58 -0.716 0.48831E+04 24 calcite 1.87 -0.88 -2.75 -0.915 0.37453E+04 25 chrysotile 32.29 28.20 -4.09 -0.341 0.55854E+04 29 coesite -3.00 -5.19 -2.19 -0.729 0.29825E+04 31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28337E+04 37 dolomite,ordered 3.05 -1.86 -4.91 -0.818 0.66925E+04 46 greenalite 22.57 18.89 -3.68 -0.307 0.50264E+04 54 lizardite 31.34 28.20 -3.15 -0.262 0.42907E+04 55 magnesite 2.40 -0.98 -3.38 -1.128 0.46154E+04 56 magnetite 28.64 27.76 -0.89 -0.072 0.12075E+04 70 pyrrhotite -3.74 -6.69 -2.95 -0.984 0.40256E+04 71 pyrrhotiteFe0.875 -6.07 -8.10 -2.03 -0.748 0.27762E+04 72 quartz -3.75 -5.19 -1.44 -0.480 0.19633E+04 77 siderite -1.76 -4.09 -2.33 -0.776 0.31770E+04 85 tridymite -3.25 -5.19 -1.93 -0.644 0.26372E+04 88 troilite-low -4.00 -6.69 -2.69 -0.897 0.36695E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.19 -1.67 -0.558 0.22825E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67299E+04 106 ferrous-oxide 13.53 9.75 -3.78 -0.945 0.51572E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.909 0.37191E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0010000 g New total amount of reactant added: 0.0020000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 8 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0020000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2810701E-03 Osmotic coef. = 0.9909 True ionic strength = .2985591E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.39989E-09 -9.3981 0.38518E-09 -9.4143 0.96320E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13287E-03 -3.8766 0.96305E+00 -0.0164 4 SO4-- 0.25230E-04 -4.5981 0.22904E-04 -4.6401 0.90781E+00 -0.0420 5 HCO3- 0.11492E-04 -4.9396 0.11067E-04 -4.9560 0.96307E+00 -0.0163 6 HS- 0.11171E-06 -6.9519 0.10759E-06 -6.9682 0.96305E+00 -0.0163 7 H4SiO4 0.10489E-04 -4.9793 0.10489E-04 -4.9793 0.10000E+01 0.0000 8 Ca++ 0.14600E-04 -4.8357 0.13252E-04 -4.8777 0.90771E+00 -0.0421 9 Mg++ 0.22621E-04 -4.6455 0.20532E-04 -4.6876 0.90765E+00 -0.0421 10 Fe++ 0.12577E-08 -8.9004 0.11416E-08 -8.9425 0.90767E+00 -0.0421 11 Na+ 0.16003E-03 -3.7958 0.15412E-03 -3.8121 0.96305E+00 -0.0164 12 HSiO3- 0.40819E-05 -5.3891 0.39311E-05 -5.4055 0.96305E+00 -0.0164 13 Ca(HSiO3)+ 0.55235E-09 -9.2578 0.53195E-09 -9.2741 0.96307E+00 -0.0163 14 Mg(HSiO3)+ 0.15218E-08 -8.8176 0.14656E-08 -8.8340 0.96307E+00 -0.0163 15 NaHSiO3,aq 0.40948E-07 -7.3878 0.40948E-07 -7.3878 0.10000E+01 0.0000 16 CH4,aq 0.66845E-13 -13.1749 0.66840E-13 -13.1750 0.99993E+00 0.0000 21 CO,aq 0.18869E-19 -19.7243 0.18869E-19 -19.7243 0.10000E+01 0.0000 22 CO2,aq 0.93382E-08 -8.0297 0.93375E-08 -8.0298 0.99993E+00 0.0000 23 CO3-2 0.15000E-05 -5.8239 0.13617E-05 -5.8659 0.90778E+00 -0.0420 24 CaCO3,aq 0.38210E-07 -7.4178 0.38210E-07 -7.4178 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.16923E-08 -8.7715 0.16299E-08 -8.7879 0.96307E+00 -0.0163 26 CaCl+ 0.93086E-09 -9.0311 0.89648E-09 -9.0475 0.96307E+00 -0.0163 27 CaCl2,aq 0.52824E-13 -13.2772 0.52824E-13 -13.2772 0.10000E+01 0.0000 28 CaOH+ 0.52334E-08 -8.2812 0.50401E-08 -8.2976 0.96307E+00 -0.0163 29 CaSO4,aq 0.39065E-07 -7.4082 0.39065E-07 -7.4082 0.10000E+01 0.0000 30 HCl,aq 0.10038E-13 -13.9984 0.10038E-13 -13.9984 0.10000E+01 0.0000 35 FeCl+ 0.10867E-12 -12.9639 0.10466E-12 -12.9802 0.96307E+00 -0.0163 38 FeO,aq 0.30378E-10 -10.5174 0.30378E-10 -10.5174 0.10000E+01 0.0000 39 FeOH+ 0.14974E-08 -8.8247 0.14421E-08 -8.8410 0.96307E+00 -0.0163 40 HFeO2- 0.13012E-09 -9.8856 0.12532E-09 -9.9020 0.96305E+00 -0.0164 41 FeO+ 0.14360E-14 -14.8429 0.13829E-14 -14.8592 0.96307E+00 -0.0163 43 FeO2- 0.10264E-11 -11.9887 0.98850E-12 -12.0050 0.96305E+00 -0.0164 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17514E-09 -9.7566 0.17513E-09 -9.7566 0.99993E+00 0.0000 46 MgCO3,aq 0.26552E-07 -7.5759 0.26552E-07 -7.5759 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.25564E-08 -8.5924 0.24620E-08 -8.6087 0.96307E+00 -0.0163 48 MgCl+ 0.20713E-08 -8.6838 0.19948E-08 -8.7001 0.96307E+00 -0.0163 49 MgOH+ 0.11480E-06 -6.9401 0.11056E-06 -6.9564 0.96307E+00 -0.0163 50 NaCl,aq 0.34128E-08 -8.4669 0.34128E-08 -8.4669 0.10000E+01 0.0000 51 NaOH,aq 0.25094E-08 -8.6004 0.25094E-08 -8.6004 0.10000E+01 0.0000 53 OH- 0.27492E-04 -4.5608 0.26476E-04 -4.5772 0.96304E+00 -0.0164 56 H2S,aq 0.40097E-09 -9.3969 0.40095E-09 -9.3969 0.99993E+00 0.0000 57 S2-2 0.10519E-16 -16.9780 0.95491E-17 -17.0200 0.90778E+00 -0.0420 63 SO3-2 0.13518E-14 -14.8691 0.12274E-14 -14.9110 0.90798E+00 -0.0419 64 HSO3- 0.77828E-17 -17.1089 0.74952E-17 -17.1252 0.96305E+00 -0.0164 65 HSO4- 0.86618E-12 -12.0624 0.83421E-12 -12.0787 0.96309E+00 -0.0163 67 S2O3-2 0.62370E-16 -16.2050 0.56618E-16 -16.2470 0.90778E+00 -0.0420 Charge balance for all species = 0.3040E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3998945E-09 -.3329595E-04 -.3355990E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999857E+06 0.0000 3 Cl- 0.1379713E-03 0.1379777E-03 0.4891662E+01 5.5378 4 SO4-- 0.2522964E-04 0.2526866E-04 0.2427317E+01 14.1886 5 HCO3- 0.1149180E-04 0.1307016E-04 0.7974947E+00 4.4584 6 HS- 0.1117130E-06 0.1121575E-06 0.3709226E-02 2.4461 7 H4SiO4 0.1048909E-04 0.1461403E-04 0.1404616E+01 -4.9793 8 Ca++ 0.1459954E-04 0.1468522E-04 0.5885469E+00 13.9510 9 Mg++ 0.2262064E-04 0.2276814E-04 0.5535320E+00 14.1411 10 Fe++ 0.1257723E-08 0.2918281E-08 0.1629752E-03 9.8862 11 Na+ 0.1600339E-03 0.1600807E-03 0.3680178E+01 5.6022 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3718770E-04 -.3329554E-04 -.3892164E-05 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.2015349E-05 0.0000000E+00 3 Cl- 0.1379760E-03 0.1379760E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2554643E-04 0.2526835E-04 0.2780844E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2637743E-07 0.1121561E-06 -.1385335E-06 0.0000000E+00 7 H4SiO4 0.1461385E-04 0.1461385E-04 0.0000000E+00 0.0000000E+00 8 Ca++ 0.1468504E-04 0.1468504E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2276786E-04 0.2276786E-04 0.0000000E+00 0.0000000E+00 10 Fe++ 0.2157818E-05 0.2918245E-08 0.2154900E-05 0.0000000E+00 11 Na+ 0.1600788E-03 0.1600788E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8470E-21 Mass of aqueous solution: 0.100000E+04 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0020000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1043E-05 -5.982 0.1665E-03 -3.779 95.21 0.3156E-04 pyrite 0.6978E-07 -7.156 0.8372E-05 -5.077 4.787 0.1670E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000175 g Volume = 0.000033 cm3 Porosity: 99.9967% V(tot) - V(min): 0.10008E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0020000 g log = -2.6990 Original solution: 999.9992902 g Original solution / Rock added: 499999.65 (Water/Rock Ratio), log = 5.6990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9908E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8846E-05 1.0005 0.2771E-06 0.2770E-06 CH4,gas 0.1785E-08 1.0008 0.5593E-10 0.5589E-10 H2,gas 0.7201E-05 1.0000 0.2255E-06 0.2255E-06 H2S,gas 0.1062E-06 0.9998 0.3325E-08 0.3325E-08 S2,gas 0.2704E-27 1.0000 0.8467E-29 0.8467E-29 CO,gas 0.6205E-15 1.0000 0.1943E-16 0.1943E-16 SO3,gas 0.1444E-45 1.0000 0.4521E-47 0.4521E-47 O2,gas 0.9146E-02 1.0000 0.2864E-03 0.2864E-03 SO2,gas 0.4541E-23 1.0000 0.1422E-24 0.1422E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 54 lizardite 31.34 32.46 1.12 0.093 -0.15304E+04 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.37 -7.56 -2.519 0.10310E+05 -6.557 3 CH4,gas 3.97 -7.28 -11.25 -2.813 0.15351E+05 -10.252 4 H2,gas 9.42 1.77 -7.65 -4.370 0.10433E+05 -6.647 5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12931E+05 -8.478 6 S2,gas -6.24 -36.31 -30.07 -4.627 0.41027E+05 -29.072 7 CO,gas 5.11 -12.60 -17.71 -5.450 0.24164E+05 -16.712 8 SO3,gas 24.88 -23.47 -48.34 -12.086 0.65956E+05 -47.345 9 O2,gas 66.26 -3.54 -69.80 -46.534 0.95229E+05 -68.801 10 SO2,gas 4.15 -21.70 -25.85 -6.893 0.35263E+05 -24.847 11 HCl,gas 7.30 -13.29 -20.59 -10.297 0.28096E+05 -20.594 19 ankerite -0.28 -4.90 -4.63 -0.771 0.63106E+04 22 aragonite 2.03 -0.42 -2.45 -0.816 0.33398E+04 23 brucite 16.44 14.14 -2.30 -0.459 0.31325E+04 24 calcite 1.87 -0.42 -2.29 -0.763 0.31225E+04 25 chrysotile 32.29 32.46 0.17 0.014 -0.23576E+03 27 chlorite-Al-free 63.75 64.93 1.18 0.049 -0.16151E+04 29 coesite -3.00 -4.98 -1.98 -0.659 0.26978E+04 31 cristobalite -3.11 -4.98 -1.87 -0.623 0.25490E+04 35 diopside 21.68 18.13 -3.55 -0.355 0.48382E+04 37 dolomite,ordered 3.05 -0.65 -3.70 -0.616 0.50420E+04 46 greenalite 22.57 19.70 -2.87 -0.239 0.39169E+04 55 magnesite 2.40 -0.23 -2.63 -0.877 0.35877E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10274E+04 59 magnesioferrite 36.36 32.14 -4.22 -0.345 0.57576E+04 70 pyrrhotite -3.74 -6.50 -2.75 -0.918 0.37554E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.694 0.25732E+04 72 quartz -3.75 -4.98 -1.23 -0.410 0.16787E+04 77 siderite -1.76 -4.48 -2.73 -0.909 0.37198E+04 81 talc 23.39 22.51 -0.89 -0.052 0.12116E+04 85 tridymite -3.25 -4.98 -1.72 -0.575 0.23526E+04 88 troilite-low -4.00 -6.50 -2.49 -0.831 0.33994E+04 92 wollastonite 13.43 8.97 -4.46 -0.892 0.60844E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -4.98 -1.46 -0.488 0.19979E+04 97 sepiolite 31.53 26.69 -4.84 -0.255 0.66081E+04 100 gypsum -4.58 -9.52 -4.94 -1.234 0.67349E+04 103 tobermorite 11.34 6.64 -4.70 -1.281 0.64072E+04 105 dolomite,disordered 4.07 -0.65 -4.72 -0.786 0.64332E+04 106 ferrous-oxide 13.53 9.89 -3.65 -0.912 0.49771E+04 110 silica-amorphous -2.46 -4.98 -2.52 -0.839 0.34345E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 7 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0020000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2724827E-03 Osmotic coef. = 0.9911 True ionic strength = .2855338E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.52842E-09 -9.2770 0.50918E-09 -9.2931 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96346E+00 -0.0162 4 SO4-- 0.25228E-04 -4.5981 0.22941E-04 -4.6394 0.90935E+00 -0.0413 5 HCO3- 0.11839E-04 -4.9267 0.11407E-04 -4.9428 0.96348E+00 -0.0162 6 HS- 0.81376E-07 -7.0895 0.78403E-07 -7.1057 0.96346E+00 -0.0162 7 H4SiO4 0.90625E-05 -5.0428 0.90625E-05 -5.0428 0.10000E+01 0.0000 8 Ca++ 0.14609E-04 -4.8354 0.13283E-04 -4.8767 0.90925E+00 -0.0413 9 Mg++ 0.18391E-04 -4.7354 0.16721E-04 -4.7767 0.90920E+00 -0.0413 10 Fe++ 0.20364E-08 -8.6911 0.18515E-08 -8.7325 0.90921E+00 -0.0413 11 Na+ 0.16005E-03 -3.7957 0.15420E-03 -3.8119 0.96346E+00 -0.0162 12 HSiO3- 0.26667E-05 -5.5740 0.25693E-05 -5.5902 0.96346E+00 -0.0162 13 Ca(HSiO3)+ 0.36170E-09 -9.4417 0.34849E-09 -9.4578 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.80964E-09 -9.0917 0.78008E-09 -9.1079 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.26776E-07 -7.5723 0.26776E-07 -7.5723 0.10000E+01 0.0000 16 CH4,aq 0.50126E-13 -13.2999 0.50123E-13 -13.3000 0.99994E+00 0.0000 21 CO,aq 0.22144E-19 -19.6548 0.22144E-19 -19.6548 0.10000E+01 0.0000 22 CO2,aq 0.12723E-07 -7.8954 0.12722E-07 -7.8954 0.99994E+00 0.0000 23 CO3-2 0.11675E-05 -5.9327 0.10617E-05 -5.9740 0.90932E+00 -0.0413 24 CaCO3,aq 0.29861E-07 -7.5249 0.29861E-07 -7.5249 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17476E-08 -8.7575 0.16838E-08 -8.7737 0.96348E+00 -0.0162 26 CaCl+ 0.93306E-09 -9.0301 0.89898E-09 -9.0462 0.96348E+00 -0.0162 27 CaCl2,aq 0.52995E-13 -13.2758 0.52995E-13 -13.2758 0.10000E+01 0.0000 28 CaOH+ 0.39665E-08 -8.4016 0.38217E-08 -8.4177 0.96348E+00 -0.0162 29 CaSO4,aq 0.39221E-07 -7.4065 0.39221E-07 -7.4065 0.10000E+01 0.0000 30 HCl,aq 0.13275E-13 -13.8770 0.13275E-13 -13.8770 0.10000E+01 0.0000 35 FeCl+ 0.17625E-12 -12.7539 0.16981E-12 -12.7700 0.96348E+00 -0.0162 38 FeO,aq 0.28193E-10 -10.5499 0.28193E-10 -10.5499 0.10000E+01 0.0000 39 FeOH+ 0.18363E-08 -8.7360 0.17693E-08 -8.7522 0.96348E+00 -0.0162 40 HFeO2- 0.91314E-10 -10.0395 0.87978E-10 -10.0556 0.96346E+00 -0.0162 41 FeO+ 0.18975E-14 -14.7218 0.18282E-14 -14.7380 0.96348E+00 -0.0162 43 FeO2- 0.77611E-12 -12.1101 0.74776E-12 -12.1262 0.96346E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15085E-09 -9.8214 0.15084E-09 -9.8215 0.99994E+00 0.0000 46 MgCO3,aq 0.16859E-07 -7.7732 0.16859E-07 -7.7732 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21449E-08 -8.6686 0.20665E-08 -8.6848 0.96348E+00 -0.0162 48 MgCl+ 0.16868E-08 -8.7729 0.16252E-08 -8.7891 0.96348E+00 -0.0162 49 MgOH+ 0.70690E-07 -7.1506 0.68108E-07 -7.1668 0.96348E+00 -0.0162 50 NaCl,aq 0.34161E-08 -8.4665 0.34161E-08 -8.4665 0.10000E+01 0.0000 51 NaOH,aq 0.18992E-08 -8.7214 0.18992E-08 -8.7214 0.10000E+01 0.0000 53 OH- 0.20788E-04 -4.6822 0.20028E-04 -4.6984 0.96345E+00 -0.0162 56 H2S,aq 0.38628E-09 -9.4131 0.38626E-09 -9.4131 0.99994E+00 0.0000 57 S2-2 0.64749E-17 -17.1888 0.58878E-17 -17.2301 0.90932E+00 -0.0413 63 SO3-2 0.11643E-14 -14.9339 0.10589E-14 -14.9751 0.90952E+00 -0.0412 64 HSO3- 0.88722E-17 -17.0520 0.85480E-17 -17.0681 0.96346E+00 -0.0162 65 HSO4- 0.11464E-11 -11.9407 0.11046E-11 -11.9568 0.96350E+00 -0.0162 67 S2O3-2 0.60080E-16 -16.2213 0.54632E-16 -16.2626 0.90932E+00 -0.0413 Charge balance for all species = 0.2999E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5284178E-09 -.2476159E-04 -.2495789E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000 3 Cl- 0.1379716E-03 0.1379777E-03 0.4891664E+01 5.4168 4 SO4-- 0.2522759E-04 0.2526678E-04 0.2427138E+01 13.9469 5 HCO3- 0.1183930E-04 0.1307016E-04 0.7974950E+00 4.3503 6 HS- 0.8137576E-07 0.8179952E-07 0.2705241E-02 2.1875 7 H4SiO4 0.9062503E-05 0.1175715E-04 0.1130030E+01 -5.0428 8 Ca++ 0.1460913E-04 0.1468522E-04 0.5885472E+00 13.7096 9 Mg++ 0.1839063E-04 0.1848282E-04 0.4493489E+00 13.8095 10 Fe++ 0.2036376E-08 0.3994686E-08 0.2230885E-03 9.8538 11 Na+ 0.1600486E-03 0.1600807E-03 0.3680179E+01 5.4812 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3718770E-04 -.2476128E-04 -.1242642E-04 0.0000000E+00 2 H2O 0.5550759E+02 0.5550759E+02 0.3410455E-05 0.0000000E+00 3 Cl- 0.1379760E-03 0.1379760E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2554643E-04 0.2526647E-04 0.2799647E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2637743E-07 0.8179852E-07 -.1081759E-06 0.0000000E+00 7 H4SiO4 0.1461385E-04 0.1175701E-04 0.2856842E-05 0.0000000E+00 8 Ca++ 0.1468504E-04 0.1468504E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2276786E-04 0.1848259E-04 0.4285263E-05 0.0000000E+00 10 Fe++ 0.2157818E-05 0.3994637E-08 0.2153823E-05 0.0000000E+00 11 Na+ 0.1600788E-03 0.1600788E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1694E-20 Mass of aqueous solution: 0.100000E+04 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0020000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1034E-05 -5.985 0.1651E-03 -3.782 28.91 0.3130E-04 pyrite 0.8589E-07 -7.066 0.1031E-04 -4.987 1.804 0.2056E-05 lizardite 0.1428E-05 -5.845 0.3958E-03 -3.402 69.29 0.1521E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.000571 g Volume = 0.000185 cm3 Porosity: 99.9815% V(tot) - V(min): 0.10006E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0020000 g log = -2.6990 Original solution: 999.9992902 g Original solution / Rock added: 499999.65 (Water/Rock Ratio), log = 5.6990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9877E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1201E-04 1.0005 0.3776E-06 0.3774E-06 CH4,gas 0.1334E-08 1.0008 0.4194E-10 0.4191E-10 H2,gas 0.6183E-05 1.0000 0.1942E-06 0.1942E-06 H2S,gas 0.1020E-06 0.9998 0.3203E-08 0.3204E-08 S2,gas 0.3372E-27 1.0000 0.1059E-28 0.1059E-28 CO,gas 0.7258E-15 1.0000 0.2280E-16 0.2280E-16 SO3,gas 0.2520E-45 1.0000 0.7914E-47 0.7914E-47 O2,gas 0.1229E-01 1.0000 0.3860E-03 0.3860E-03 SO2,gas 0.6824E-23 1.0000 0.2143E-24 0.2143E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.24 -7.42 -2.474 0.10127E+05 -6.423 3 CH4,gas 3.97 -7.41 -11.38 -2.844 0.15522E+05 -10.377 4 H2,gas 9.42 1.71 -7.71 -4.407 0.10521E+05 -6.712 5 H2S,gas -6.90 -16.40 -9.49 -4.747 0.12953E+05 -8.494 6 S2,gas -6.24 -36.21 -29.98 -4.612 0.40894E+05 -28.975 7 CO,gas 5.11 -12.53 -17.64 -5.428 0.24069E+05 -16.642 8 SO3,gas 24.88 -23.23 -48.10 -12.025 0.65624E+05 -47.102 9 O2,gas 66.26 -3.41 -69.67 -46.448 0.95052E+05 -68.671 10 SO2,gas 4.15 -21.52 -25.67 -6.845 0.35020E+05 -24.669 11 HCl,gas 7.30 -13.17 -20.47 -10.236 0.27930E+05 -20.472 19 ankerite -0.28 -4.91 -4.63 -0.772 0.63177E+04 22 aragonite 2.03 -0.53 -2.56 -0.852 0.34859E+04 23 brucite 16.44 13.81 -2.63 -0.526 0.35848E+04 24 calcite 1.87 -0.53 -2.40 -0.799 0.32686E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.04 -2.04 -0.680 0.27845E+04 31 cristobalite -3.11 -5.04 -1.93 -0.644 0.26357E+04 35 diopside 21.68 17.43 -4.25 -0.425 0.57932E+04 37 dolomite,ordered 3.05 -0.95 -4.00 -0.667 0.54572E+04 46 greenalite 22.57 19.48 -3.10 -0.258 0.42228E+04 55 magnesite 2.40 -0.43 -2.83 -0.942 0.38568E+04 56 magnetite 28.64 27.85 -0.79 -0.064 0.10717E+04 59 magnesioferrite 36.36 31.81 -4.55 -0.372 0.62100E+04 70 pyrrhotite -3.74 -6.55 -2.80 -0.934 0.38218E+04 71 pyrrhotiteFe0.875 -6.07 -7.99 -1.92 -0.707 0.26231E+04 72 quartz -3.75 -5.04 -1.29 -0.431 0.17653E+04 77 siderite -1.76 -4.38 -2.62 -0.875 0.35808E+04 81 talc 23.39 21.26 -2.14 -0.126 0.29152E+04 85 tridymite -3.25 -5.04 -1.79 -0.596 0.24392E+04 88 troilite-low -4.00 -6.55 -2.54 -0.847 0.34657E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.65004E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.04 -1.53 -0.509 0.20845E+04 100 gypsum -4.58 -9.52 -4.93 -1.234 0.67326E+04 103 tobermorite 11.34 6.38 -4.96 -1.354 0.67682E+04 106 ferrous-oxide 13.53 9.85 -3.68 -0.920 0.50213E+04 110 silica-amorphous -2.46 -5.04 -2.58 -0.860 0.35211E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0020000 g New total amount of reactant added: 0.0030000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0030000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2722524E-03 Osmotic coef. = 0.9911 True ionic strength = .2854431E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.52111E-09 -9.2831 0.50214E-09 -9.2992 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162 4 SO4-- 0.25106E-04 -4.6002 0.22830E-04 -4.6415 0.90936E+00 -0.0413 5 HCO3- 0.11824E-04 -4.9272 0.11392E-04 -4.9434 0.96348E+00 -0.0162 6 HS- 0.82697E-07 -7.0825 0.79676E-07 -7.0987 0.96347E+00 -0.0162 7 H4SiO4 0.87644E-05 -5.0573 0.87644E-05 -5.0573 0.10000E+01 0.0000 8 Ca++ 0.14715E-04 -4.8322 0.13380E-04 -4.8735 0.90926E+00 -0.0413 9 Mg++ 0.18288E-04 -4.7378 0.16628E-04 -4.7792 0.90921E+00 -0.0413 10 Fe++ 0.19890E-08 -8.7014 0.18085E-08 -8.7427 0.90922E+00 -0.0413 11 Na+ 0.16005E-03 -3.7957 0.15420E-03 -3.8119 0.96346E+00 -0.0162 12 HSiO3- 0.26152E-05 -5.5825 0.25196E-05 -5.5987 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.35729E-09 -9.4470 0.34424E-09 -9.4631 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.78959E-09 -9.1026 0.76076E-09 -9.1188 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.26260E-07 -7.5807 0.26260E-07 -7.5807 0.10000E+01 0.0000 16 CH4,aq 0.51121E-13 -13.2914 0.51118E-13 -13.2914 0.99994E+00 0.0000 21 CO,aq 0.22000E-19 -19.6576 0.22000E-19 -19.6576 0.10000E+01 0.0000 22 CO2,aq 0.12531E-07 -7.9020 0.12530E-07 -7.9020 0.99994E+00 0.0000 23 CO3-2 0.11824E-05 -5.9273 0.10752E-05 -5.9685 0.90933E+00 -0.0413 24 CaCO3,aq 0.30461E-07 -7.5163 0.30461E-07 -7.5163 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17581E-08 -8.7550 0.16939E-08 -8.7711 0.96348E+00 -0.0162 26 CaCl+ 0.93986E-09 -9.0269 0.90554E-09 -9.0431 0.96348E+00 -0.0162 27 CaCl2,aq 0.53381E-13 -13.2726 0.53381E-13 -13.2726 0.10000E+01 0.0000 28 CaOH+ 0.40514E-08 -8.3924 0.39035E-08 -8.4085 0.96348E+00 -0.0162 29 CaSO4,aq 0.39316E-07 -7.4054 0.39316E-07 -7.4054 0.10000E+01 0.0000 30 HCl,aq 0.13092E-13 -13.8830 0.13092E-13 -13.8830 0.10000E+01 0.0000 35 FeCl+ 0.17215E-12 -12.7641 0.16587E-12 -12.7802 0.96348E+00 -0.0162 38 FeO,aq 0.28316E-10 -10.5480 0.28316E-10 -10.5480 0.10000E+01 0.0000 39 FeOH+ 0.18188E-08 -8.7402 0.17524E-08 -8.7564 0.96348E+00 -0.0162 40 HFeO2- 0.92999E-10 -10.0315 0.89602E-10 -10.0477 0.96347E+00 -0.0162 41 FeO+ 0.18712E-14 -14.7279 0.18029E-14 -14.7440 0.96348E+00 -0.0162 43 FeO2- 0.78700E-12 -12.1040 0.75825E-12 -12.1202 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15218E-09 -9.8177 0.15217E-09 -9.8177 0.99994E+00 0.0000 46 MgCO3,aq 0.16979E-07 -7.7701 0.16979E-07 -7.7701 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21302E-08 -8.6716 0.20524E-08 -8.6877 0.96348E+00 -0.0162 48 MgCl+ 0.16775E-08 -8.7753 0.16162E-08 -8.7915 0.96348E+00 -0.0162 49 MgOH+ 0.71283E-07 -7.1470 0.68680E-07 -7.1632 0.96348E+00 -0.0162 50 NaCl,aq 0.34162E-08 -8.4665 0.34162E-08 -8.4665 0.10000E+01 0.0000 51 NaOH,aq 0.19259E-08 -8.7154 0.19259E-08 -8.7154 0.10000E+01 0.0000 53 OH- 0.21079E-04 -4.6761 0.20309E-04 -4.6923 0.96346E+00 -0.0162 56 H2S,aq 0.38713E-09 -9.4121 0.38710E-09 -9.4122 0.99994E+00 0.0000 57 S2-2 0.66288E-17 -17.1786 0.60278E-17 -17.2198 0.90933E+00 -0.0413 63 SO3-2 0.11688E-14 -14.9323 0.10630E-14 -14.9734 0.90953E+00 -0.0412 64 HSO3- 0.87835E-17 -17.0563 0.84626E-17 -17.0725 0.96347E+00 -0.0162 65 HSO4- 0.11251E-11 -11.9488 0.10840E-11 -11.9650 0.96350E+00 -0.0161 67 S2O3-2 0.59920E-16 -16.2224 0.54487E-16 -16.2637 0.90933E+00 -0.0413 Charge balance for all species = 0.2995E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5211050E-09 -.2501755E-04 -.2521588E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000 3 Cl- 0.1379726E-03 0.1379786E-03 0.4891697E+01 5.4228 4 SO4-- 0.2510558E-04 0.2514486E-04 0.2415427E+01 13.9569 5 HCO3- 0.1182394E-04 0.1307016E-04 0.7974951E+00 4.3558 6 HS- 0.8269733E-07 0.8312227E-07 0.2748987E-02 2.2005 7 H4SiO4 0.8764423E-05 0.1140699E-04 0.1096375E+01 -5.0573 8 Ca++ 0.1471533E-04 0.1479221E-04 0.5928352E+00 13.7248 9 Mg++ 0.1828828E-04 0.1838113E-04 0.4468768E+00 13.8192 10 Fe++ 0.1989045E-08 0.3931670E-08 0.2195693E-03 9.8557 11 Na+ 0.1600530E-03 0.1600846E-03 0.3680269E+01 5.4873 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6230155E-04 -.2501724E-04 -.3728431E-04 0.0000000E+00 2 H2O 0.5550759E+02 0.5550758E+02 0.8189582E-05 0.0000000E+00 3 Cl- 0.1379769E-03 0.1379769E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2556741E-04 0.2514455E-04 0.4228602E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3956614E-07 0.8312124E-07 -.1226874E-06 0.0000000E+00 7 H4SiO4 0.2192077E-04 0.1140685E-04 0.1051392E-04 0.0000000E+00 8 Ca++ 0.1479203E-04 0.1479203E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3415179E-04 0.1838091E-04 0.1577088E-04 0.0000000E+00 10 Fe++ 0.3236727E-05 0.3931621E-08 0.3232795E-05 0.0000000E+00 11 Na+ 0.1600826E-03 0.1600826E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.100000E+04 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0030000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1541E-05 -5.812 0.2462E-03 -3.609 14.30 0.4666E-04 lizardite 0.5257E-05 -5.279 0.1457E-02 -2.837 84.65 0.5596E-03 pyrite 0.1501E-06 -6.824 0.1801E-04 -4.745 1.046 0.3593E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.001721 g Volume = 0.000610 cm3 Porosity: 99.9391% V(tot) - V(min): 0.10006E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0030000 g log = -2.5229 Original solution: 999.9992902 g Original solution / Rock added: 333333.10 (Water/Rock Ratio), log = 5.5229 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9879E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1184E-04 1.0005 0.3719E-06 0.3717E-06 CH4,gas 0.1361E-08 1.0008 0.4278E-10 0.4274E-10 H2,gas 0.6238E-05 1.0000 0.1959E-06 0.1959E-06 H2S,gas 0.1022E-06 0.9998 0.3210E-08 0.3211E-08 S2,gas 0.3329E-27 1.0000 0.1045E-28 0.1045E-28 CO,gas 0.7213E-15 1.0000 0.2265E-16 0.2265E-16 SO3,gas 0.2439E-45 1.0000 0.7659E-47 0.7659E-47 O2,gas 0.1208E-01 1.0000 0.3793E-03 0.3793E-03 SO2,gas 0.6664E-23 1.0000 0.2093E-24 0.2093E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.24 -7.43 -2.477 0.10136E+05 -6.430 3 CH4,gas 3.97 -7.40 -11.37 -2.842 0.15510E+05 -10.369 4 H2,gas 9.42 1.71 -7.71 -4.405 0.10516E+05 -6.708 5 H2S,gas -6.90 -16.40 -9.49 -4.747 0.12952E+05 -8.494 6 S2,gas -6.24 -36.22 -29.98 -4.612 0.40902E+05 -28.981 7 CO,gas 5.11 -12.53 -17.64 -5.429 0.24073E+05 -16.645 8 SO3,gas 24.88 -23.24 -48.12 -12.029 0.65644E+05 -47.116 9 O2,gas 66.26 -3.42 -69.68 -46.453 0.95062E+05 -68.679 10 SO2,gas 4.15 -21.53 -25.68 -6.848 0.35034E+05 -24.679 11 HCl,gas 7.30 -13.18 -20.48 -10.239 0.27938E+05 -20.478 19 ankerite -0.28 -4.90 -4.63 -0.771 0.63123E+04 22 aragonite 2.03 -0.52 -2.55 -0.849 0.34741E+04 23 brucite 16.44 13.82 -2.62 -0.524 0.35716E+04 24 calcite 1.87 -0.52 -2.39 -0.796 0.32568E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.06 -2.06 -0.685 0.28043E+04 31 cristobalite -3.11 -5.06 -1.95 -0.649 0.26555E+04 35 diopside 21.68 17.43 -4.25 -0.425 0.57988E+04 37 dolomite,ordered 3.05 -0.94 -3.99 -0.665 0.54412E+04 46 greenalite 22.57 19.45 -3.12 -0.260 0.42547E+04 55 magnesite 2.40 -0.42 -2.82 -0.941 0.38526E+04 56 magnetite 28.64 27.86 -0.78 -0.064 0.10691E+04 59 magnesioferrite 36.36 31.82 -4.54 -0.371 0.61968E+04 70 pyrrhotite -3.74 -6.54 -2.80 -0.933 0.38179E+04 71 pyrrhotiteFe0.875 -6.07 -7.99 -1.92 -0.706 0.26202E+04 72 quartz -3.75 -5.06 -1.31 -0.436 0.17851E+04 77 siderite -1.76 -4.39 -2.63 -0.876 0.35872E+04 81 talc 23.39 21.23 -2.17 -0.127 0.29549E+04 85 tridymite -3.25 -5.06 -1.80 -0.601 0.24590E+04 88 troilite-low -4.00 -6.54 -2.54 -0.846 0.34618E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.64994E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.06 -1.54 -0.514 0.21044E+04 100 gypsum -4.58 -9.52 -4.93 -1.233 0.67312E+04 103 tobermorite 11.34 6.38 -4.96 -1.354 0.67707E+04 106 ferrous-oxide 13.53 9.86 -3.68 -0.920 0.50187E+04 110 silica-amorphous -2.46 -5.06 -2.60 -0.865 0.35409E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0030000 g New total amount of reactant added: 0.0040000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0040000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2720299E-03 Osmotic coef. = 0.9912 True ionic strength = .2853641E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.51380E-09 -9.2892 0.49510E-09 -9.3053 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162 4 SO4-- 0.24984E-04 -4.6023 0.22719E-04 -4.6436 0.90937E+00 -0.0413 5 HCO3- 0.11808E-04 -4.9278 0.11377E-04 -4.9440 0.96348E+00 -0.0162 6 HS- 0.84057E-07 -7.0754 0.80987E-07 -7.0916 0.96347E+00 -0.0162 7 H4SiO4 0.84695E-05 -5.0721 0.84695E-05 -5.0721 0.10000E+01 0.0000 8 Ca++ 0.14822E-04 -4.8291 0.13477E-04 -4.8704 0.90927E+00 -0.0413 9 Mg++ 0.18190E-04 -4.7402 0.16538E-04 -4.7815 0.90922E+00 -0.0413 10 Fe++ 0.19422E-08 -8.7117 0.17659E-08 -8.7530 0.90923E+00 -0.0413 11 Na+ 0.16006E-03 -3.7957 0.15421E-03 -3.8119 0.96346E+00 -0.0162 12 HSiO3- 0.25631E-05 -5.5912 0.24694E-05 -5.6074 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.35270E-09 -9.4526 0.33982E-09 -9.4687 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.76969E-09 -9.1137 0.74159E-09 -9.1298 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.25737E-07 -7.5894 0.25737E-07 -7.5894 0.10000E+01 0.0000 16 CH4,aq 0.52146E-13 -13.2828 0.52142E-13 -13.2828 0.99994E+00 0.0000 21 CO,aq 0.21855E-19 -19.6605 0.21855E-19 -19.6605 0.10000E+01 0.0000 22 CO2,aq 0.12339E-07 -7.9087 0.12338E-07 -7.9087 0.99994E+00 0.0000 23 CO3-2 0.11975E-05 -5.9217 0.10890E-05 -5.9630 0.90934E+00 -0.0413 24 CaCO3,aq 0.31076E-07 -7.5076 0.31076E-07 -7.5076 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17684E-08 -8.7524 0.17039E-08 -8.7686 0.96349E+00 -0.0162 26 CaCl+ 0.94666E-09 -9.0238 0.91209E-09 -9.0400 0.96349E+00 -0.0162 27 CaCl2,aq 0.53768E-13 -13.2695 0.53768E-13 -13.2695 0.10000E+01 0.0000 28 CaOH+ 0.41387E-08 -8.3831 0.39876E-08 -8.3993 0.96349E+00 -0.0162 29 CaSO4,aq 0.39408E-07 -7.4044 0.39408E-07 -7.4044 0.10000E+01 0.0000 30 HCl,aq 0.12908E-13 -13.8891 0.12908E-13 -13.8891 0.10000E+01 0.0000 35 FeCl+ 0.16811E-12 -12.7744 0.16197E-12 -12.7906 0.96349E+00 -0.0162 38 FeO,aq 0.28441E-10 -10.5461 0.28441E-10 -10.5461 0.10000E+01 0.0000 39 FeOH+ 0.18013E-08 -8.7444 0.17355E-08 -8.7606 0.96349E+00 -0.0162 40 HFeO2- 0.94737E-10 -10.0235 0.91276E-10 -10.0396 0.96347E+00 -0.0162 41 FeO+ 0.18450E-14 -14.7340 0.17776E-14 -14.7502 0.96349E+00 -0.0162 43 FeO2- 0.79818E-12 -12.0979 0.76902E-12 -12.1141 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15352E-09 -9.8138 0.15351E-09 -9.8139 0.99994E+00 0.0000 46 MgCO3,aq 0.17105E-07 -7.7669 0.17105E-07 -7.7669 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21159E-08 -8.6745 0.20386E-08 -8.6907 0.96349E+00 -0.0162 48 MgCl+ 0.16685E-08 -8.7777 0.16076E-08 -8.7938 0.96349E+00 -0.0162 49 MgOH+ 0.71907E-07 -7.1432 0.69281E-07 -7.1594 0.96349E+00 -0.0162 50 NaCl,aq 0.34164E-08 -8.4664 0.34164E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.19533E-08 -8.7092 0.19533E-08 -8.7092 0.10000E+01 0.0000 53 OH- 0.21379E-04 -4.6700 0.20597E-04 -4.6862 0.96346E+00 -0.0162 56 H2S,aq 0.38798E-09 -9.4112 0.38796E-09 -9.4112 0.99994E+00 0.0000 57 S2-2 0.67884E-17 -17.1682 0.61730E-17 -17.2095 0.90934E+00 -0.0413 63 SO3-2 0.11734E-14 -14.9305 0.10673E-14 -14.9717 0.90954E+00 -0.0412 64 HSO3- 0.86948E-17 -17.0607 0.83771E-17 -17.0769 0.96347E+00 -0.0162 65 HSO4- 0.11040E-11 -11.9571 0.10637E-11 -11.9732 0.96350E+00 -0.0161 67 S2O3-2 0.59760E-16 -16.2236 0.54343E-16 -16.2649 0.90934E+00 -0.0413 Charge balance for all species = 0.2995E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5138043E-09 -.2528116E-04 -.2548158E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999861E+06 0.0000 3 Cl- 0.1379735E-03 0.1379795E-03 0.4891730E+01 5.4289 4 SO4-- 0.2498358E-04 0.2502295E-04 0.2403716E+01 13.9670 5 HCO3- 0.1180821E-04 0.1307016E-04 0.7974952E+00 4.3613 6 HS- 0.8405710E-07 0.8448322E-07 0.2793996E-02 2.2137 7 H4SiO4 0.8469487E-05 0.1105940E-04 0.1062966E+01 -5.0721 8 Ca++ 0.1482152E-04 0.1489921E-04 0.5971233E+00 13.7402 9 Mg++ 0.1818973E-04 0.1828329E-04 0.4444981E+00 13.8291 10 Fe++ 0.1942238E-08 0.3869177E-08 0.2160793E-03 9.8576 11 Na+ 0.1600574E-03 0.1600885E-03 0.3680359E+01 5.4934 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8741540E-04 -.2528084E-04 -.6213456E-04 0.0000000E+00 2 H2O 0.5550759E+02 0.5550757E+02 0.1296747E-04 0.0000000E+00 3 Cl- 0.1379778E-03 0.1379778E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2558839E-04 0.2502264E-04 0.5657531E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5275485E-07 0.8448216E-07 -.1372370E-06 0.0000000E+00 7 H4SiO4 0.2922770E-04 0.1105926E-04 0.1816843E-04 0.0000000E+00 8 Ca++ 0.1489902E-04 0.1489902E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4553571E-04 0.1828306E-04 0.2725265E-04 0.0000000E+00 10 Fe++ 0.4315636E-05 0.3869128E-08 0.4311767E-05 0.0000000E+00 11 Na+ 0.1600865E-03 0.1600865E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1525E-19 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0040000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.2049E-05 -5.689 0.3272E-03 -3.485 11.40 0.6201E-04 lizardite 0.9084E-05 -5.042 0.2517E-02 -2.599 87.70 0.9671E-03 pyrite 0.2143E-06 -6.669 0.2571E-04 -4.590 0.8956 0.5129E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.002870 g Volume = 0.001034 cm3 Porosity: 99.8967% V(tot) - V(min): 0.10006E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0040000 g log = -2.3979 Original solution: 999.9992902 g Original solution / Rock added: 249999.82 (Water/Rock Ratio), log = 5.3979 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9881E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1166E-04 1.0005 0.3662E-06 0.3660E-06 CH4,gas 0.1389E-08 1.0008 0.4363E-10 0.4360E-10 H2,gas 0.6295E-05 1.0000 0.1976E-06 0.1976E-06 H2S,gas 0.1025E-06 0.9998 0.3217E-08 0.3218E-08 S2,gas 0.3286E-27 1.0000 0.1032E-28 0.1032E-28 CO,gas 0.7167E-15 1.0000 0.2250E-16 0.2250E-16 SO3,gas 0.2360E-45 1.0000 0.7410E-47 0.7410E-47 O2,gas 0.1187E-01 1.0000 0.3727E-03 0.3727E-03 SO2,gas 0.6505E-23 1.0000 0.2042E-24 0.2042E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.25 -7.44 -2.479 0.10145E+05 -6.436 3 CH4,gas 3.97 -7.39 -11.36 -2.840 0.15499E+05 -10.360 4 H2,gas 9.42 1.71 -7.70 -4.402 0.10511E+05 -6.704 5 H2S,gas -6.90 -16.40 -9.49 -4.746 0.12951E+05 -8.493 6 S2,gas -6.24 -36.22 -29.99 -4.613 0.40910E+05 -28.986 7 CO,gas 5.11 -12.53 -17.65 -5.430 0.24077E+05 -16.648 8 SO3,gas 24.88 -23.25 -48.13 -12.033 0.65663E+05 -47.130 9 O2,gas 66.26 -3.43 -69.69 -46.458 0.95072E+05 -68.687 10 SO2,gas 4.15 -21.54 -25.69 -6.851 0.35048E+05 -24.690 11 HCl,gas 7.30 -13.18 -20.48 -10.242 0.27946E+05 -20.484 19 ankerite -0.28 -4.90 -4.62 -0.770 0.63070E+04 22 aragonite 2.03 -0.51 -2.54 -0.846 0.34622E+04 23 brucite 16.44 13.83 -2.61 -0.522 0.35581E+04 24 calcite 1.87 -0.51 -2.38 -0.793 0.32450E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.07 -2.07 -0.690 0.28246E+04 31 cristobalite -3.11 -5.07 -1.96 -0.654 0.26758E+04 35 diopside 21.68 17.43 -4.25 -0.425 0.58048E+04 37 dolomite,ordered 3.05 -0.93 -3.98 -0.663 0.54250E+04 46 greenalite 22.57 19.43 -3.14 -0.262 0.42874E+04 55 magnesite 2.40 -0.42 -2.82 -0.940 0.38482E+04 56 magnetite 28.64 27.86 -0.78 -0.064 0.10665E+04 59 magnesioferrite 36.36 31.83 -4.53 -0.370 0.61832E+04 70 pyrrhotite -3.74 -6.54 -2.80 -0.932 0.38140E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.92 -0.706 0.26172E+04 72 quartz -3.75 -5.07 -1.32 -0.441 0.18054E+04 77 siderite -1.76 -4.39 -2.63 -0.878 0.35938E+04 81 talc 23.39 21.20 -2.20 -0.129 0.29954E+04 85 tridymite -3.25 -5.07 -1.82 -0.606 0.24793E+04 88 troilite-low -4.00 -6.54 -2.53 -0.845 0.34579E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.64987E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.07 -1.56 -0.519 0.21246E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67298E+04 103 tobermorite 11.34 6.37 -4.96 -1.355 0.67735E+04 105 dolomite,disordered 4.07 -0.93 -5.00 -0.833 0.68162E+04 106 ferrous-oxide 13.53 9.86 -3.68 -0.919 0.50161E+04 110 silica-amorphous -2.46 -5.07 -2.61 -0.870 0.35612E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0040000 g New total amount of reactant added: 0.0050000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0050000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2718154E-03 Osmotic coef. = 0.9912 True ionic strength = .2852974E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.50652E-09 -9.2954 0.48808E-09 -9.3115 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13797E-03 -3.8602 0.13293E-03 -3.8764 0.96347E+00 -0.0162 4 SO4-- 0.24862E-04 -4.6045 0.22609E-04 -4.6457 0.90938E+00 -0.0413 5 HCO3- 0.11792E-04 -4.9284 0.11362E-04 -4.9446 0.96349E+00 -0.0162 6 HS- 0.85457E-07 -7.0683 0.82335E-07 -7.0844 0.96347E+00 -0.0162 7 H4SiO4 0.81778E-05 -5.0874 0.81778E-05 -5.0874 0.10000E+01 0.0000 8 Ca++ 0.14928E-04 -4.8260 0.13573E-04 -4.8673 0.90928E+00 -0.0413 9 Mg++ 0.18095E-04 -4.7424 0.16453E-04 -4.7838 0.90923E+00 -0.0413 10 Fe++ 0.18960E-08 -8.7222 0.17239E-08 -8.7635 0.90924E+00 -0.0413 11 Na+ 0.16006E-03 -3.7957 0.15421E-03 -3.8119 0.96347E+00 -0.0162 12 HSiO3- 0.25104E-05 -5.6003 0.24187E-05 -5.6164 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.34793E-09 -9.4585 0.33523E-09 -9.4747 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.74996E-09 -9.1250 0.72258E-09 -9.1411 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.25209E-07 -7.5984 0.25209E-07 -7.5984 0.10000E+01 0.0000 16 CH4,aq 0.53201E-13 -13.2741 0.53198E-13 -13.2741 0.99994E+00 0.0000 21 CO,aq 0.21708E-19 -19.6634 0.21708E-19 -19.6634 0.10000E+01 0.0000 22 CO2,aq 0.12147E-07 -7.9155 0.12147E-07 -7.9155 0.99994E+00 0.0000 23 CO3-2 0.12131E-05 -5.9161 0.11031E-05 -5.9574 0.90935E+00 -0.0413 24 CaCO3,aq 0.31706E-07 -7.4989 0.31706E-07 -7.4989 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17787E-08 -8.7499 0.17137E-08 -8.7661 0.96349E+00 -0.0162 26 CaCl+ 0.95345E-09 -9.0207 0.91864E-09 -9.0369 0.96349E+00 -0.0162 27 CaCl2,aq 0.54155E-13 -13.2664 0.54155E-13 -13.2664 0.10000E+01 0.0000 28 CaOH+ 0.42283E-08 -8.3738 0.40739E-08 -8.3900 0.96349E+00 -0.0162 29 CaSO4,aq 0.39497E-07 -7.4034 0.39497E-07 -7.4034 0.10000E+01 0.0000 30 HCl,aq 0.12726E-13 -13.8953 0.12726E-13 -13.8953 0.10000E+01 0.0000 35 FeCl+ 0.16410E-12 -12.7849 0.15811E-12 -12.8010 0.96349E+00 -0.0162 38 FeO,aq 0.28568E-10 -10.5441 0.28568E-10 -10.5441 0.10000E+01 0.0000 39 FeOH+ 0.17837E-08 -8.7487 0.17185E-08 -8.7648 0.96349E+00 -0.0162 40 HFeO2- 0.96530E-10 -10.0153 0.93003E-10 -10.0315 0.96347E+00 -0.0162 41 FeO+ 0.18188E-14 -14.7402 0.17524E-14 -14.7564 0.96349E+00 -0.0162 43 FeO2- 0.80966E-12 -12.0917 0.78009E-12 -12.1079 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15490E-09 -9.8099 0.15489E-09 -9.8100 0.99994E+00 0.0000 46 MgCO3,aq 0.17237E-07 -7.7635 0.17237E-07 -7.7635 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.21020E-08 -8.6774 0.20253E-08 -8.6935 0.96349E+00 -0.0162 48 MgCl+ 0.16598E-08 -8.7799 0.15992E-08 -8.7961 0.96349E+00 -0.0162 49 MgOH+ 0.72563E-07 -7.1393 0.69913E-07 -7.1554 0.96349E+00 -0.0162 50 NaCl,aq 0.34165E-08 -8.4664 0.34165E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.19815E-08 -8.7030 0.19815E-08 -8.7030 0.10000E+01 0.0000 53 OH- 0.21686E-04 -4.6638 0.20894E-04 -4.6800 0.96346E+00 -0.0162 56 H2S,aq 0.38885E-09 -9.4102 0.38882E-09 -9.4102 0.99994E+00 0.0000 57 S2-2 0.69540E-17 -17.1578 0.63236E-17 -17.1990 0.90935E+00 -0.0413 63 SO3-2 0.11781E-14 -14.9288 0.10716E-14 -14.9700 0.90954E+00 -0.0412 64 HSO3- 0.86061E-17 -17.0652 0.82917E-17 -17.0814 0.96347E+00 -0.0162 65 HSO4- 0.10830E-11 -11.9654 0.10435E-11 -11.9815 0.96350E+00 -0.0161 67 S2O3-2 0.59601E-16 -16.2247 0.54199E-16 -16.2660 0.90935E+00 -0.0413 Charge balance for all species = 0.2996E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5065158E-09 -.2555274E-04 -.2575532E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999862E+06 0.0000 3 Cl- 0.1379744E-03 0.1379805E-03 0.4891763E+01 5.4351 4 SO4-- 0.2486159E-04 0.2490105E-04 0.2392006E+01 13.9773 5 HCO3- 0.1179208E-04 0.1307017E-04 0.7974954E+00 4.3669 6 HS- 0.8545663E-07 0.8588397E-07 0.2840321E-02 2.2271 7 H4SiO4 0.8177794E-05 0.1071448E-04 0.1029815E+01 -5.0874 8 Ca++ 0.1492769E-04 0.1500620E-04 0.6014113E+00 13.7557 9 Mg++ 0.1809515E-04 0.1818946E-04 0.4422170E+00 13.8392 10 Fe++ 0.1895957E-08 0.3807210E-08 0.2126187E-03 9.8595 11 Na+ 0.1600618E-03 0.1600924E-03 0.3680448E+01 5.4996 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1125293E-03 -.2555242E-04 -.8697683E-04 0.0000000E+00 2 H2O 0.5550758E+02 0.5550757E+02 0.1774406E-04 0.0000000E+00 3 Cl- 0.1379787E-03 0.1379787E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2560937E-04 0.2490073E-04 0.7086432E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6594356E-07 0.8588288E-07 -.1518264E-06 0.0000000E+00 7 H4SiO4 0.3653462E-04 0.1071435E-04 0.2582027E-04 0.0000000E+00 8 Ca++ 0.1500601E-04 0.1500601E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5691964E-04 0.1818923E-04 0.3873041E-04 0.0000000E+00 10 Fe++ 0.5394545E-05 0.3807162E-08 0.5390738E-05 0.0000000E+00 11 Na+ 0.1600904E-03 0.1600904E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0050000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.2556E-05 -5.592 0.4082E-03 -3.389 10.16 0.7737E-04 lizardite 0.1291E-04 -4.889 0.3578E-02 -2.446 89.01 0.1374E-02 pyrite 0.2784E-06 -6.555 0.3340E-04 -4.476 0.8311 0.6665E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.004019 g Volume = 0.001458 cm3 Porosity: 99.8544% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0050000 g log = -2.3010 Original solution: 999.9992902 g Original solution / Rock added: 199999.86 (Water/Rock Ratio), log = 5.3010 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9883E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1148E-04 1.0005 0.3605E-06 0.3603E-06 CH4,gas 0.1417E-08 1.0008 0.4452E-10 0.4448E-10 H2,gas 0.6353E-05 1.0000 0.1994E-06 0.1994E-06 H2S,gas 0.1027E-06 0.9998 0.3224E-08 0.3225E-08 S2,gas 0.3243E-27 1.0000 0.1018E-28 0.1018E-28 CO,gas 0.7120E-15 1.0000 0.2235E-16 0.2235E-16 SO3,gas 0.2283E-45 1.0000 0.7166E-47 0.7166E-47 O2,gas 0.1166E-01 1.0000 0.3661E-03 0.3661E-03 SO2,gas 0.6349E-23 1.0000 0.1993E-24 0.1993E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.26 -7.44 -2.481 0.10155E+05 -6.443 3 CH4,gas 3.97 -7.38 -11.35 -2.838 0.15487E+05 -10.351 4 H2,gas 9.42 1.72 -7.70 -4.400 0.10505E+05 -6.700 5 H2S,gas -6.90 -16.40 -9.49 -4.746 0.12949E+05 -8.492 6 S2,gas -6.24 -36.23 -29.99 -4.614 0.40918E+05 -28.992 7 CO,gas 5.11 -12.54 -17.65 -5.431 0.24081E+05 -16.651 8 SO3,gas 24.88 -23.27 -48.14 -12.036 0.65683E+05 -47.145 9 O2,gas 66.26 -3.44 -69.69 -46.463 0.95083E+05 -68.694 10 SO2,gas 4.15 -21.55 -25.70 -6.853 0.35063E+05 -24.700 11 HCl,gas 7.30 -13.19 -20.49 -10.245 0.27955E+05 -20.491 19 ankerite -0.28 -4.90 -4.62 -0.770 0.63017E+04 22 aragonite 2.03 -0.50 -2.53 -0.843 0.34504E+04 23 brucite 16.44 13.84 -2.60 -0.520 0.35443E+04 24 calcite 1.87 -0.50 -2.37 -0.790 0.32331E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.09 -2.09 -0.695 0.28453E+04 31 cristobalite -3.11 -5.09 -1.98 -0.659 0.26965E+04 35 diopside 21.68 17.42 -4.26 -0.426 0.58114E+04 37 dolomite,ordered 3.05 -0.92 -3.96 -0.661 0.54085E+04 46 greenalite 22.57 19.40 -3.17 -0.264 0.43210E+04 55 magnesite 2.40 -0.42 -2.82 -0.939 0.38436E+04 56 magnetite 28.64 27.86 -0.78 -0.064 0.10638E+04 59 magnesioferrite 36.36 31.84 -4.52 -0.369 0.61694E+04 70 pyrrhotite -3.74 -6.54 -2.79 -0.931 0.38100E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.92 -0.705 0.26142E+04 72 quartz -3.75 -5.09 -1.34 -0.446 0.18262E+04 77 siderite -1.76 -4.40 -2.64 -0.880 0.36004E+04 81 talc 23.39 21.17 -2.23 -0.131 0.30370E+04 85 tridymite -3.25 -5.09 -1.83 -0.611 0.25001E+04 88 troilite-low -4.00 -6.54 -2.53 -0.844 0.34540E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.64983E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.09 -1.57 -0.524 0.21454E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67284E+04 103 tobermorite 11.34 6.37 -4.97 -1.355 0.67766E+04 105 dolomite,disordered 4.07 -0.92 -4.98 -0.831 0.67998E+04 106 ferrous-oxide 13.53 9.86 -3.67 -0.919 0.50135E+04 110 silica-amorphous -2.46 -5.09 -2.63 -0.875 0.35819E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0050000 g New total amount of reactant added: 0.0060000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0060000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2716093E-03 Osmotic coef. = 0.9912 True ionic strength = .2852435E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49924E-09 -9.3017 0.48107E-09 -9.3178 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8764 0.96347E+00 -0.0162 4 SO4-- 0.24740E-04 -4.6066 0.22498E-04 -4.6479 0.90938E+00 -0.0413 5 HCO3- 0.11776E-04 -4.9290 0.11346E-04 -4.9452 0.96349E+00 -0.0162 6 HS- 0.86898E-07 -7.0610 0.83724E-07 -7.0772 0.96347E+00 -0.0162 7 H4SiO4 0.78895E-05 -5.1030 0.78895E-05 -5.1030 0.10000E+01 0.0000 8 Ca++ 0.15034E-04 -4.8229 0.13670E-04 -4.8642 0.90929E+00 -0.0413 9 Mg++ 0.18005E-04 -4.7446 0.16371E-04 -4.7859 0.90923E+00 -0.0413 10 Fe++ 0.18502E-08 -8.7328 0.16823E-08 -8.7741 0.90925E+00 -0.0413 11 Na+ 0.16007E-03 -3.7957 0.15422E-03 -3.8119 0.96347E+00 -0.0162 12 HSiO3- 0.24572E-05 -5.6096 0.23674E-05 -5.6257 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.34298E-09 -9.4647 0.33046E-09 -9.4809 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.73040E-09 -9.1364 0.70373E-09 -9.1526 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.24675E-07 -7.6077 0.24675E-07 -7.6077 0.10000E+01 0.0000 16 CH4,aq 0.54289E-13 -13.2653 0.54285E-13 -13.2653 0.99994E+00 0.0000 21 CO,aq 0.21560E-19 -19.6663 0.21560E-19 -19.6663 0.10000E+01 0.0000 22 CO2,aq 0.11956E-07 -7.9224 0.11955E-07 -7.9224 0.99994E+00 0.0000 23 CO3-2 0.12291E-05 -5.9104 0.11177E-05 -5.9517 0.90936E+00 -0.0413 24 CaCO3,aq 0.32352E-07 -7.4901 0.32352E-07 -7.4901 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17888E-08 -8.7474 0.17235E-08 -8.7636 0.96349E+00 -0.0162 26 CaCl+ 0.96025E-09 -9.0176 0.92519E-09 -9.0338 0.96349E+00 -0.0162 27 CaCl2,aq 0.54541E-13 -13.2633 0.54541E-13 -13.2633 0.10000E+01 0.0000 28 CaOH+ 0.43205E-08 -8.3645 0.41627E-08 -8.3806 0.96349E+00 -0.0162 29 CaSO4,aq 0.39583E-07 -7.4025 0.39583E-07 -7.4025 0.10000E+01 0.0000 30 HCl,aq 0.12543E-13 -13.9016 0.12543E-13 -13.9016 0.10000E+01 0.0000 35 FeCl+ 0.16014E-12 -12.7955 0.15430E-12 -12.8116 0.96349E+00 -0.0162 38 FeO,aq 0.28697E-10 -10.5422 0.28697E-10 -10.5422 0.10000E+01 0.0000 39 FeOH+ 0.17660E-08 -8.7530 0.17015E-08 -8.7692 0.96349E+00 -0.0162 40 HFeO2- 0.98379E-10 -10.0071 0.94785E-10 -10.0233 0.96347E+00 -0.0162 41 FeO+ 0.17927E-14 -14.7465 0.17272E-14 -14.7626 0.96349E+00 -0.0162 43 FeO2- 0.82146E-12 -12.0854 0.79145E-12 -12.1016 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15630E-09 -9.8060 0.15629E-09 -9.8061 0.99994E+00 0.0000 46 MgCO3,aq 0.17377E-07 -7.7600 0.17377E-07 -7.7600 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20886E-08 -8.6801 0.20124E-08 -8.6963 0.96349E+00 -0.0162 48 MgCl+ 0.16516E-08 -8.7821 0.15913E-08 -8.7983 0.96349E+00 -0.0162 49 MgOH+ 0.73252E-07 -7.1352 0.70578E-07 -7.1513 0.96349E+00 -0.0162 50 NaCl,aq 0.34166E-08 -8.4664 0.34166E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.20104E-08 -8.6967 0.20104E-08 -8.6967 0.10000E+01 0.0000 53 OH- 0.22002E-04 -4.6575 0.21198E-04 -4.6737 0.96346E+00 -0.0162 56 H2S,aq 0.38973E-09 -9.4092 0.38970E-09 -9.4093 0.99994E+00 0.0000 57 S2-2 0.71258E-17 -17.1472 0.64799E-17 -17.1884 0.90936E+00 -0.0413 63 SO3-2 0.11830E-14 -14.9270 0.10760E-14 -14.9682 0.90955E+00 -0.0412 64 HSO3- 0.85174E-17 -17.0697 0.82063E-17 -17.0859 0.96347E+00 -0.0162 65 HSO4- 0.10622E-11 -11.9738 0.10234E-11 -11.9899 0.96350E+00 -0.0161 67 S2O3-2 0.59443E-16 -16.2259 0.54055E-16 -16.2672 0.90936E+00 -0.0413 Charge balance for all species = 0.2996E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4992400E-09 -.2583266E-04 -.2603746E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999862E+06 0.0000 3 Cl- 0.1379754E-03 0.1379814E-03 0.4891796E+01 5.4414 4 SO4-- 0.2473960E-04 0.2477914E-04 0.2380296E+01 13.9877 5 HCO3- 0.1177555E-04 0.1307017E-04 0.7974955E+00 4.3726 6 HS- 0.8689760E-07 0.8732616E-07 0.2888017E-02 2.2406 7 H4SiO4 0.7889450E-05 0.1037235E-04 0.9969311E+00 -5.1030 8 Ca++ 0.1503385E-04 0.1511319E-04 0.6056993E+00 13.7713 9 Mg++ 0.1800472E-04 0.1809982E-04 0.4400376E+00 13.8496 10 Fe++ 0.1850203E-08 0.3745773E-08 0.2091877E-03 9.8615 11 Na+ 0.1600662E-03 0.1600963E-03 0.3680538E+01 5.5059 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1376431E-03 -.2583233E-04 -.1118108E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550756E+02 0.2251930E-04 0.0000000E+00 3 Cl- 0.1379796E-03 0.1379796E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2563035E-04 0.2477882E-04 0.8515306E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7913228E-07 0.8732505E-07 -.1664573E-06 0.0000000E+00 7 H4SiO4 0.4384154E-04 0.1037222E-04 0.3346932E-04 0.0000000E+00 8 Ca++ 0.1511300E-04 0.1511300E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.6830357E-04 0.1809959E-04 0.5020398E-04 0.0000000E+00 10 Fe++ 0.6473454E-05 0.3745725E-08 0.6469708E-05 0.0000000E+00 11 Na+ 0.1600943E-03 0.1600943E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1016E-19 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0060000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.3064E-05 -5.514 0.4893E-03 -3.310 9.468 0.9273E-04 lizardite 0.1673E-04 -4.776 0.4637E-02 -2.334 89.74 0.1782E-02 pyrite 0.3425E-06 -6.465 0.4110E-04 -4.386 0.7953 0.8200E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.005168 g Volume = 0.001882 cm3 Porosity: 99.8122% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0060000 g log = -2.2218 Original solution: 999.9992902 g Original solution / Rock added: 166666.55 (Water/Rock Ratio), log = 5.2218 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9885E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1130E-04 1.0005 0.3548E-06 0.3546E-06 CH4,gas 0.1446E-08 1.0008 0.4543E-10 0.4539E-10 H2,gas 0.6412E-05 1.0000 0.2012E-06 0.2012E-06 H2S,gas 0.1030E-06 0.9998 0.3231E-08 0.3232E-08 S2,gas 0.3200E-27 1.0000 0.1004E-28 0.1004E-28 CO,gas 0.7073E-15 1.0000 0.2220E-16 0.2220E-16 SO3,gas 0.2207E-45 1.0000 0.6928E-47 0.6928E-47 O2,gas 0.1146E-01 1.0000 0.3595E-03 0.3595E-03 SO2,gas 0.6195E-23 1.0000 0.1944E-24 0.1944E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.26 -7.45 -2.483 0.10164E+05 -6.450 3 CH4,gas 3.97 -7.37 -11.34 -2.836 0.15475E+05 -10.343 4 H2,gas 9.42 1.72 -7.70 -4.398 0.10500E+05 -6.696 5 H2S,gas -6.90 -16.39 -9.49 -4.745 0.12948E+05 -8.491 6 S2,gas -6.24 -36.23 -30.00 -4.615 0.40926E+05 -28.998 7 CO,gas 5.11 -12.54 -17.65 -5.432 0.24085E+05 -16.654 8 SO3,gas 24.88 -23.28 -48.16 -12.040 0.65703E+05 -47.159 9 O2,gas 66.26 -3.44 -69.70 -46.468 0.95094E+05 -68.702 10 SO2,gas 4.15 -21.56 -25.71 -6.856 0.35078E+05 -24.711 11 HCl,gas 7.30 -13.19 -20.50 -10.248 0.27964E+05 -20.497 19 ankerite -0.28 -4.89 -4.62 -0.769 0.62965E+04 22 aragonite 2.03 -0.49 -2.52 -0.840 0.34384E+04 23 brucite 16.44 13.85 -2.59 -0.518 0.35301E+04 24 calcite 1.87 -0.49 -2.36 -0.787 0.32211E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.10 -2.10 -0.700 0.28666E+04 31 cristobalite -3.11 -5.10 -1.99 -0.664 0.27178E+04 35 diopside 21.68 17.42 -4.26 -0.426 0.58184E+04 37 dolomite,ordered 3.05 -0.90 -3.95 -0.659 0.53918E+04 46 greenalite 22.57 19.38 -3.19 -0.266 0.43556E+04 55 magnesite 2.40 -0.41 -2.81 -0.938 0.38389E+04 56 magnetite 28.64 27.86 -0.78 -0.063 0.10612E+04 59 magnesioferrite 36.36 31.85 -4.51 -0.368 0.61552E+04 70 pyrrhotite -3.74 -6.53 -2.79 -0.930 0.38060E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.704 0.26112E+04 72 quartz -3.75 -5.10 -1.35 -0.451 0.18474E+04 77 siderite -1.76 -4.40 -2.64 -0.881 0.36071E+04 81 talc 23.39 21.14 -2.26 -0.133 0.30795E+04 85 tridymite -3.25 -5.10 -1.85 -0.616 0.25213E+04 88 troilite-low -4.00 -6.53 -2.53 -0.843 0.34499E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.64982E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.10 -1.59 -0.529 0.21667E+04 100 gypsum -4.58 -9.51 -4.93 -1.233 0.67271E+04 103 tobermorite 11.34 6.37 -4.97 -1.356 0.67801E+04 105 dolomite,disordered 4.07 -0.90 -4.97 -0.829 0.67831E+04 106 ferrous-oxide 13.53 9.86 -3.67 -0.918 0.50108E+04 110 silica-amorphous -2.46 -5.10 -2.64 -0.880 0.36032E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0060000 g New total amount of reactant added: 0.0070000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0070000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2714120E-03 Osmotic coef. = 0.9912 True ionic strength = .2852030E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.49198E-09 -9.3081 0.47407E-09 -9.3242 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8764 0.96347E+00 -0.0162 4 SO4-- 0.24618E-04 -4.6088 0.22387E-04 -4.6500 0.90939E+00 -0.0413 5 HCO3- 0.11759E-04 -4.9296 0.11329E-04 -4.9458 0.96349E+00 -0.0162 6 HS- 0.88382E-07 -7.0536 0.85154E-07 -7.0698 0.96348E+00 -0.0162 7 H4SiO4 0.76046E-05 -5.1189 0.76046E-05 -5.1189 0.10000E+01 0.0000 8 Ca++ 0.15140E-04 -4.8199 0.13767E-04 -4.8612 0.90929E+00 -0.0413 9 Mg++ 0.17919E-04 -4.7467 0.16292E-04 -4.7880 0.90924E+00 -0.0413 10 Fe++ 0.18050E-08 -8.7435 0.16412E-08 -8.7848 0.90925E+00 -0.0413 11 Na+ 0.16007E-03 -3.7957 0.15422E-03 -3.8119 0.96347E+00 -0.0162 12 HSiO3- 0.24034E-05 -5.6192 0.23156E-05 -5.6353 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.33784E-09 -9.4713 0.32551E-09 -9.4874 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.71100E-09 -9.1481 0.68504E-09 -9.1643 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.24136E-07 -7.6173 0.24136E-07 -7.6173 0.10000E+01 0.0000 16 CH4,aq 0.55409E-13 -13.2564 0.55406E-13 -13.2564 0.99994E+00 0.0000 21 CO,aq 0.21411E-19 -19.6694 0.21411E-19 -19.6694 0.10000E+01 0.0000 22 CO2,aq 0.11765E-07 -7.9294 0.11765E-07 -7.9294 0.99994E+00 0.0000 23 CO3-2 0.12454E-05 -5.9047 0.11325E-05 -5.9460 0.90936E+00 -0.0413 24 CaCO3,aq 0.33014E-07 -7.4813 0.33014E-07 -7.4813 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.17989E-08 -8.7450 0.17332E-08 -8.7612 0.96349E+00 -0.0162 26 CaCl+ 0.96704E-09 -9.0146 0.93173E-09 -9.0307 0.96349E+00 -0.0162 27 CaCl2,aq 0.54928E-13 -13.2602 0.54928E-13 -13.2602 0.10000E+01 0.0000 28 CaOH+ 0.44152E-08 -8.3550 0.42540E-08 -8.3712 0.96349E+00 -0.0162 29 CaSO4,aq 0.39667E-07 -7.4016 0.39667E-07 -7.4016 0.10000E+01 0.0000 30 HCl,aq 0.12360E-13 -13.9080 0.12360E-13 -13.9080 0.10000E+01 0.0000 35 FeCl+ 0.15623E-12 -12.8062 0.15053E-12 -12.8224 0.96349E+00 -0.0162 38 FeO,aq 0.28829E-10 -10.5402 0.28829E-10 -10.5402 0.10000E+01 0.0000 39 FeOH+ 0.17483E-08 -8.7574 0.16844E-08 -8.7735 0.96349E+00 -0.0162 40 HFeO2- 0.10029E-09 -9.9988 0.96625E-10 -10.0149 0.96347E+00 -0.0162 41 FeO+ 0.17666E-14 -14.7529 0.17021E-14 -14.7690 0.96349E+00 -0.0162 43 FeO2- 0.83358E-12 -12.0791 0.80314E-12 -12.0952 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15774E-09 -9.8021 0.15773E-09 -9.8021 0.99994E+00 0.0000 46 MgCO3,aq 0.17524E-07 -7.7564 0.17524E-07 -7.7564 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20757E-08 -8.6828 0.19999E-08 -8.6990 0.96349E+00 -0.0162 48 MgCl+ 0.16437E-08 -8.7842 0.15837E-08 -8.8003 0.96349E+00 -0.0162 49 MgOH+ 0.73979E-07 -7.1309 0.71278E-07 -7.1470 0.96349E+00 -0.0162 50 NaCl,aq 0.34167E-08 -8.4664 0.34167E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.20402E-08 -8.6903 0.20402E-08 -8.6903 0.10000E+01 0.0000 53 OH- 0.22327E-04 -4.6512 0.21511E-04 -4.6673 0.96346E+00 -0.0162 56 H2S,aq 0.39062E-09 -9.4082 0.39059E-09 -9.4083 0.99994E+00 0.0000 57 S2-2 0.73043E-17 -17.1364 0.66423E-17 -17.1777 0.90936E+00 -0.0413 63 SO3-2 0.11880E-14 -14.9252 0.10805E-14 -14.9664 0.90956E+00 -0.0412 64 HSO3- 0.84288E-17 -17.0742 0.81209E-17 -17.0904 0.96347E+00 -0.0162 65 HSO4- 0.10416E-11 -11.9823 0.10036E-11 -11.9984 0.96351E+00 -0.0161 67 S2O3-2 0.59285E-16 -16.2271 0.53912E-16 -16.2683 0.90936E+00 -0.0413 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4919771E-09 -.2612126E-04 -.2632835E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999863E+06 0.0000 3 Cl- 0.1379763E-03 0.1379823E-03 0.4891829E+01 5.4478 4 SO4-- 0.2461761E-04 0.2465724E-04 0.2368586E+01 13.9983 5 HCO3- 0.1175859E-04 0.1307017E-04 0.7974956E+00 4.3784 6 HS- 0.8838175E-07 0.8881156E-07 0.2937141E-02 2.2544 7 H4SiO4 0.7604568E-05 0.1003314E-04 0.9643278E+00 -5.1189 8 Ca++ 0.1513999E-04 0.1522019E-04 0.6099874E+00 13.7871 9 Mg++ 0.1791861E-04 0.1801454E-04 0.4379644E+00 13.8603 10 Fe++ 0.1804979E-08 0.3684870E-08 0.2057865E-03 9.8635 11 Na+ 0.1600706E-03 0.1601002E-03 0.3680628E+01 5.5123 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1627570E-03 -.2612092E-04 -.1366360E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550755E+02 0.2729312E-04 0.0000000E+00 3 Cl- 0.1379805E-03 0.1379805E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2565134E-04 0.2465692E-04 0.9944149E-06 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9232099E-07 0.8881041E-07 -.1811314E-06 0.0000000E+00 7 H4SiO4 0.5114847E-04 0.1003301E-04 0.4111546E-04 0.0000000E+00 8 Ca++ 0.1521999E-04 0.1521999E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.7968750E-04 0.1801431E-04 0.6167319E-04 0.0000000E+00 10 Fe++ 0.7552363E-05 0.3684823E-08 0.7548678E-05 0.0000000E+00 11 Na+ 0.1600981E-03 0.1600981E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2711E-19 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0070000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.3571E-05 -5.447 0.5703E-03 -3.244 9.030 0.1081E-03 lizardite 0.2056E-04 -4.687 0.5697E-02 -2.244 90.20 0.2189E-02 pyrite 0.4066E-06 -6.391 0.4879E-04 -4.312 0.7725 0.9734E-05 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.006316 g Volume = 0.002306 cm3 Porosity: 99.7700% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0070000 g log = -2.1549 Original solution: 999.9992902 g Original solution / Rock added: 142857.04 (Water/Rock Ratio), log = 5.1549 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9887E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1112E-04 1.0005 0.3492E-06 0.3490E-06 CH4,gas 0.1476E-08 1.0008 0.4636E-10 0.4633E-10 H2,gas 0.6472E-05 1.0000 0.2031E-06 0.2031E-06 H2S,gas 0.1032E-06 0.9998 0.3239E-08 0.3239E-08 S2,gas 0.3157E-27 1.0000 0.9906E-29 0.9906E-29 CO,gas 0.7025E-15 1.0000 0.2204E-16 0.2204E-16 SO3,gas 0.2134E-45 1.0000 0.6695E-47 0.6695E-47 O2,gas 0.1125E-01 1.0000 0.3530E-03 0.3530E-03 SO2,gas 0.6042E-23 1.0000 0.1896E-24 0.1896E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.27 -7.46 -2.486 0.10173E+05 -6.457 3 CH4,gas 3.97 -7.37 -11.33 -2.833 0.15463E+05 -10.334 4 H2,gas 9.42 1.73 -7.69 -4.396 0.10495E+05 -6.692 5 H2S,gas -6.90 -16.39 -9.49 -4.745 0.12947E+05 -8.490 6 S2,gas -6.24 -36.24 -30.00 -4.616 0.40934E+05 -29.004 7 CO,gas 5.11 -12.54 -17.66 -5.433 0.24089E+05 -16.657 8 SO3,gas 24.88 -23.30 -48.17 -12.044 0.65723E+05 -47.174 9 O2,gas 66.26 -3.45 -69.71 -46.473 0.95105E+05 -68.710 10 SO2,gas 4.15 -21.57 -25.72 -6.859 0.35092E+05 -24.722 11 HCl,gas 7.30 -13.20 -20.50 -10.252 0.27972E+05 -20.503 19 ankerite -0.28 -4.89 -4.61 -0.769 0.62914E+04 22 aragonite 2.03 -0.48 -2.51 -0.837 0.34264E+04 23 brucite 16.44 13.86 -2.58 -0.515 0.35156E+04 24 calcite 1.87 -0.48 -2.35 -0.784 0.32091E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.12 -2.12 -0.706 0.28884E+04 31 cristobalite -3.11 -5.12 -2.01 -0.669 0.27396E+04 35 diopside 21.68 17.41 -4.27 -0.427 0.58259E+04 37 dolomite,ordered 3.05 -0.89 -3.94 -0.657 0.53748E+04 46 greenalite 22.57 19.35 -3.22 -0.268 0.43910E+04 55 magnesite 2.40 -0.41 -2.81 -0.937 0.38339E+04 56 magnetite 28.64 27.86 -0.78 -0.063 0.10585E+04 59 magnesioferrite 36.36 31.86 -4.50 -0.367 0.61407E+04 70 pyrrhotite -3.74 -6.53 -2.79 -0.929 0.38020E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.703 0.26082E+04 72 quartz -3.75 -5.12 -1.37 -0.457 0.18692E+04 77 siderite -1.76 -4.41 -2.65 -0.883 0.36139E+04 81 talc 23.39 21.11 -2.29 -0.135 0.31231E+04 85 tridymite -3.25 -5.12 -1.86 -0.621 0.25431E+04 88 troilite-low -4.00 -6.53 -2.53 -0.842 0.34459E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.64985E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.12 -1.60 -0.535 0.21885E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67259E+04 103 tobermorite 11.34 6.37 -4.97 -1.357 0.67840E+04 105 dolomite,disordered 4.07 -0.89 -4.96 -0.827 0.67661E+04 106 ferrous-oxide 13.53 9.86 -3.67 -0.918 0.50081E+04 110 silica-amorphous -2.46 -5.12 -2.66 -0.886 0.36250E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0070000 g New total amount of reactant added: 0.0080000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0080000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2712238E-03 Osmotic coef. = 0.9912 True ionic strength = .2851765E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48473E-09 -9.3145 0.46709E-09 -9.3306 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8764 0.96348E+00 -0.0162 4 SO4-- 0.24496E-04 -4.6109 0.22276E-04 -4.6522 0.90939E+00 -0.0412 5 HCO3- 0.11741E-04 -4.9303 0.11313E-04 -4.9464 0.96349E+00 -0.0162 6 HS- 0.89911E-07 -7.0462 0.86627E-07 -7.0623 0.96348E+00 -0.0162 7 H4SiO4 0.73233E-05 -5.1353 0.73233E-05 -5.1353 0.10000E+01 0.0000 8 Ca++ 0.15246E-04 -4.8168 0.13863E-04 -4.8581 0.90929E+00 -0.0413 9 Mg++ 0.17837E-04 -4.7487 0.16218E-04 -4.7900 0.90924E+00 -0.0413 10 Fe++ 0.17603E-08 -8.7544 0.16005E-08 -8.7957 0.90925E+00 -0.0413 11 Na+ 0.16008E-03 -3.7957 0.15423E-03 -3.8118 0.96347E+00 -0.0162 12 HSiO3- 0.23491E-05 -5.6291 0.22633E-05 -5.6453 0.96348E+00 -0.0162 13 Ca(HSiO3)+ 0.33253E-09 -9.4782 0.32039E-09 -9.4943 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.69178E-09 -9.1600 0.66652E-09 -9.1762 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.23592E-07 -7.6272 0.23592E-07 -7.6272 0.10000E+01 0.0000 16 CH4,aq 0.56565E-13 -13.2475 0.56561E-13 -13.2475 0.99994E+00 0.0000 21 CO,aq 0.21260E-19 -19.6724 0.21260E-19 -19.6724 0.10000E+01 0.0000 22 CO2,aq 0.11575E-07 -7.9365 0.11574E-07 -7.9365 0.99994E+00 0.0000 23 CO3-2 0.12622E-05 -5.8989 0.11478E-05 -5.9401 0.90937E+00 -0.0413 24 CaCO3,aq 0.33692E-07 -7.4725 0.33692E-07 -7.4725 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18088E-08 -8.7426 0.17428E-08 -8.7588 0.96349E+00 -0.0162 26 CaCl+ 0.97382E-09 -9.0115 0.93827E-09 -9.0277 0.96349E+00 -0.0162 27 CaCl2,aq 0.55314E-13 -13.2572 0.55314E-13 -13.2572 0.10000E+01 0.0000 28 CaOH+ 0.45127E-08 -8.3456 0.43479E-08 -8.3617 0.96349E+00 -0.0162 29 CaSO4,aq 0.39747E-07 -7.4007 0.39747E-07 -7.4007 0.10000E+01 0.0000 30 HCl,aq 0.12178E-13 -13.9144 0.12178E-13 -13.9144 0.10000E+01 0.0000 35 FeCl+ 0.15237E-12 -12.8171 0.14680E-12 -12.8333 0.96349E+00 -0.0162 38 FeO,aq 0.28962E-10 -10.5382 0.28962E-10 -10.5382 0.10000E+01 0.0000 39 FeOH+ 0.17305E-08 -8.7618 0.16673E-08 -8.7780 0.96349E+00 -0.0162 40 HFeO2- 0.10226E-09 -9.9903 0.98524E-10 -10.0065 0.96348E+00 -0.0162 41 FeO+ 0.17406E-14 -14.7593 0.16770E-14 -14.7755 0.96349E+00 -0.0162 43 FeO2- 0.84605E-12 -12.0726 0.81515E-12 -12.0888 0.96348E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.15920E-09 -9.7981 0.15919E-09 -9.7981 0.99994E+00 0.0000 46 MgCO3,aq 0.17679E-07 -7.7525 0.17679E-07 -7.7525 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20632E-08 -8.6855 0.19878E-08 -8.7016 0.96349E+00 -0.0162 48 MgCl+ 0.16362E-08 -8.7862 0.15765E-08 -8.8023 0.96349E+00 -0.0162 49 MgOH+ 0.74743E-07 -7.1264 0.72015E-07 -7.1426 0.96349E+00 -0.0162 50 NaCl,aq 0.34169E-08 -8.4664 0.34169E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.20707E-08 -8.6839 0.20707E-08 -8.6839 0.10000E+01 0.0000 53 OH- 0.22661E-04 -4.6447 0.21833E-04 -4.6609 0.96346E+00 -0.0162 56 H2S,aq 0.39152E-09 -9.4072 0.39150E-09 -9.4073 0.99994E+00 0.0000 57 S2-2 0.74897E-17 -17.1255 0.68109E-17 -17.1668 0.90937E+00 -0.0413 63 SO3-2 0.11930E-14 -14.9233 0.10851E-14 -14.9645 0.90956E+00 -0.0412 64 HSO3- 0.83402E-17 -17.0788 0.80356E-17 -17.0950 0.96348E+00 -0.0162 65 HSO4- 0.10212E-11 -11.9909 0.98390E-12 -12.0071 0.96351E+00 -0.0161 67 S2O3-2 0.59128E-16 -16.2282 0.53769E-16 -16.2695 0.90937E+00 -0.0413 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4847275E-09 -.2641895E-04 -.2662840E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999863E+06 0.0000 3 Cl- 0.1379772E-03 0.1379832E-03 0.4891862E+01 5.4542 4 SO4-- 0.2449563E-04 0.2453534E-04 0.2356876E+01 14.0090 5 HCO3- 0.1174120E-04 0.1307017E-04 0.7974958E+00 4.3842 6 HS- 0.8991092E-07 0.9034200E-07 0.2987755E-02 2.2683 7 H4SiO4 0.7323260E-05 0.9696968E-05 0.9320169E+00 -5.1353 8 Ca++ 0.1524611E-04 0.1532718E-04 0.6142755E+00 13.8031 9 Mg++ 0.1783702E-04 0.1793384E-04 0.4360023E+00 13.8712 10 Fe++ 0.1760287E-08 0.3624506E-08 0.2024154E-03 9.8655 11 Na+ 0.1600750E-03 0.1601041E-03 0.3680718E+01 5.5188 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1878708E-03 -.2641860E-04 -.1614522E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550755E+02 0.3206548E-04 0.0000000E+00 3 Cl- 0.1379814E-03 0.1379814E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2567232E-04 0.2453502E-04 0.1137296E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1055097E-06 0.9034082E-07 -.1958505E-06 0.0000000E+00 7 H4SiO4 0.5845539E-04 0.9696842E-05 0.4875855E-04 0.0000000E+00 8 Ca++ 0.1532698E-04 0.1532698E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.9107143E-04 0.1793360E-04 0.7313783E-04 0.0000000E+00 10 Fe++ 0.8631272E-05 0.3624459E-08 0.8627647E-05 0.0000000E+00 11 Na+ 0.1601020E-03 0.1601020E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3388E-20 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0080000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.4078E-05 -5.390 0.6513E-03 -3.186 8.727 0.1235E-03 lizardite 0.2438E-04 -4.613 0.6756E-02 -2.170 90.52 0.2595E-02 pyrite 0.4707E-06 -6.327 0.5648E-04 -4.248 0.7567 0.1127E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.007464 g Volume = 0.002730 cm3 Porosity: 99.7279% V(tot) - V(min): 0.10005E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0080000 g log = -2.0969 Original solution: 999.9992902 g Original solution / Rock added: 124999.91 (Water/Rock Ratio), log = 5.0969 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9889E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1094E-04 1.0005 0.3435E-06 0.3433E-06 CH4,gas 0.1508E-08 1.0008 0.4733E-10 0.4729E-10 H2,gas 0.6533E-05 1.0000 0.2050E-06 0.2049E-06 H2S,gas 0.1035E-06 0.9998 0.3246E-08 0.3247E-08 S2,gas 0.3114E-27 1.0000 0.9770E-29 0.9770E-29 CO,gas 0.6977E-15 1.0000 0.2189E-16 0.2189E-16 SO3,gas 0.2061E-45 1.0000 0.6467E-47 0.6467E-47 O2,gas 0.1105E-01 1.0000 0.3466E-03 0.3466E-03 SO2,gas 0.5892E-23 1.0000 0.1848E-24 0.1848E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.28 -7.46 -2.488 0.10183E+05 -6.464 3 CH4,gas 3.97 -7.36 -11.32 -2.831 0.15450E+05 -10.325 4 H2,gas 9.42 1.73 -7.69 -4.393 0.10489E+05 -6.688 5 H2S,gas -6.90 -16.39 -9.49 -4.744 0.12945E+05 -8.489 6 S2,gas -6.24 -36.25 -30.01 -4.617 0.40942E+05 -29.010 7 CO,gas 5.11 -12.55 -17.66 -5.434 0.24093E+05 -16.660 8 SO3,gas 24.88 -23.31 -48.19 -12.047 0.65744E+05 -47.189 9 O2,gas 66.26 -3.46 -69.72 -46.479 0.95115E+05 -68.718 10 SO2,gas 4.15 -21.58 -25.73 -6.862 0.35107E+05 -24.733 11 HCl,gas 7.30 -13.21 -20.51 -10.255 0.27981E+05 -20.510 19 ankerite -0.28 -4.89 -4.61 -0.768 0.62862E+04 22 aragonite 2.03 -0.47 -2.50 -0.834 0.34144E+04 23 brucite 16.44 13.87 -2.57 -0.513 0.35007E+04 24 calcite 1.87 -0.47 -2.34 -0.781 0.31971E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.14 -2.13 -0.711 0.29107E+04 31 cristobalite -3.11 -5.14 -2.02 -0.675 0.27619E+04 35 diopside 21.68 17.40 -4.28 -0.428 0.58340E+04 37 dolomite,ordered 3.05 -0.88 -3.93 -0.654 0.53575E+04 46 greenalite 22.57 19.33 -3.25 -0.270 0.44275E+04 55 magnesite 2.40 -0.41 -2.81 -0.935 0.38287E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10557E+04 59 magnesioferrite 36.36 31.87 -4.49 -0.367 0.61258E+04 70 pyrrhotite -3.74 -6.53 -2.78 -0.928 0.37979E+04 71 pyrrhotiteFe0.875 -6.07 -7.98 -1.91 -0.702 0.26051E+04 72 quartz -3.75 -5.14 -1.39 -0.462 0.18916E+04 77 siderite -1.76 -4.41 -2.65 -0.885 0.36209E+04 81 talc 23.39 21.07 -2.32 -0.137 0.31678E+04 85 tridymite -3.25 -5.14 -1.88 -0.627 0.25655E+04 88 troilite-low -4.00 -6.53 -2.52 -0.841 0.34418E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.64991E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.14 -1.62 -0.540 0.22108E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67247E+04 103 tobermorite 11.34 6.36 -4.98 -1.358 0.67882E+04 105 dolomite,disordered 4.07 -0.88 -4.95 -0.824 0.67488E+04 106 ferrous-oxide 13.53 9.87 -3.67 -0.917 0.50054E+04 110 silica-amorphous -2.46 -5.14 -2.67 -0.891 0.36473E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0080000 g New total amount of reactant added: 0.0090000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0090000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2710452E-03 Osmotic coef. = 0.9912 True ionic strength = .2851645E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47749E-09 -9.3210 0.46012E-09 -9.3371 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96348E+00 -0.0162 4 SO4-- 0.24374E-04 -4.6131 0.22165E-04 -4.6543 0.90939E+00 -0.0412 5 HCO3- 0.11723E-04 -4.9309 0.11295E-04 -4.9471 0.96349E+00 -0.0162 6 HS- 0.91487E-07 -7.0386 0.88146E-07 -7.0548 0.96348E+00 -0.0162 7 H4SiO4 0.70456E-05 -5.1521 0.70456E-05 -5.1521 0.10000E+01 0.0000 8 Ca++ 0.15352E-04 -4.8138 0.13960E-04 -4.8551 0.90929E+00 -0.0413 9 Mg++ 0.17760E-04 -4.7506 0.16148E-04 -4.7919 0.90924E+00 -0.0413 10 Fe++ 0.17161E-08 -8.7655 0.15604E-08 -8.8068 0.90926E+00 -0.0413 11 Na+ 0.16008E-03 -3.7957 0.15423E-03 -3.8118 0.96347E+00 -0.0162 12 HSiO3- 0.22943E-05 -5.6394 0.22105E-05 -5.6555 0.96348E+00 -0.0162 13 Ca(HSiO3)+ 0.32703E-09 -9.4854 0.31509E-09 -9.5016 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.67273E-09 -9.1722 0.64817E-09 -9.1883 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.23042E-07 -7.6375 0.23042E-07 -7.6375 0.10000E+01 0.0000 16 CH4,aq 0.57756E-13 -13.2384 0.57753E-13 -13.2384 0.99994E+00 0.0000 21 CO,aq 0.21107E-19 -19.6756 0.21107E-19 -19.6756 0.10000E+01 0.0000 22 CO2,aq 0.11385E-07 -7.9437 0.11384E-07 -7.9437 0.99994E+00 0.0000 23 CO3-2 0.12793E-05 -5.8930 0.11634E-05 -5.9343 0.90937E+00 -0.0413 24 CaCO3,aq 0.34389E-07 -7.4636 0.34389E-07 -7.4636 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18186E-08 -8.7403 0.17522E-08 -8.7564 0.96349E+00 -0.0162 26 CaCl+ 0.98061E-09 -9.0085 0.94481E-09 -9.0247 0.96349E+00 -0.0162 27 CaCl2,aq 0.55699E-13 -13.2541 0.55699E-13 -13.2541 0.10000E+01 0.0000 28 CaOH+ 0.46129E-08 -8.3360 0.44445E-08 -8.3522 0.96349E+00 -0.0162 29 CaSO4,aq 0.39824E-07 -7.3999 0.39824E-07 -7.3999 0.10000E+01 0.0000 30 HCl,aq 0.11997E-13 -13.9209 0.11997E-13 -13.9209 0.10000E+01 0.0000 35 FeCl+ 0.14854E-12 -12.8281 0.14312E-12 -12.8443 0.96349E+00 -0.0162 38 FeO,aq 0.29098E-10 -10.5361 0.29098E-10 -10.5361 0.10000E+01 0.0000 39 FeOH+ 0.17126E-08 -8.7663 0.16501E-08 -8.7825 0.96349E+00 -0.0162 40 HFeO2- 0.10430E-09 -9.9817 0.10049E-09 -9.9979 0.96348E+00 -0.0162 41 FeO+ 0.17146E-14 -14.7658 0.16520E-14 -14.7820 0.96349E+00 -0.0162 43 FeO2- 0.85887E-12 -12.0661 0.82750E-12 -12.0822 0.96348E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16070E-09 -9.7940 0.16069E-09 -9.7940 0.99994E+00 0.0000 46 MgCO3,aq 0.17842E-07 -7.7486 0.17842E-07 -7.7486 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20511E-08 -8.6880 0.19763E-08 -8.7042 0.96349E+00 -0.0162 48 MgCl+ 0.16292E-08 -8.7880 0.15697E-08 -8.8042 0.96349E+00 -0.0162 49 MgOH+ 0.75549E-07 -7.1218 0.72791E-07 -7.1379 0.96349E+00 -0.0162 50 NaCl,aq 0.34170E-08 -8.4664 0.34170E-08 -8.4664 0.10000E+01 0.0000 51 NaOH,aq 0.21022E-08 -8.6773 0.21022E-08 -8.6773 0.10000E+01 0.0000 53 OH- 0.23004E-04 -4.6382 0.22164E-04 -4.6544 0.96346E+00 -0.0162 56 H2S,aq 0.39244E-09 -9.4062 0.39241E-09 -9.4063 0.99994E+00 0.0000 57 S2-2 0.76824E-17 -17.1145 0.69861E-17 -17.1558 0.90937E+00 -0.0413 63 SO3-2 0.11983E-14 -14.9214 0.10899E-14 -14.9626 0.90956E+00 -0.0412 64 HSO3- 0.82516E-17 -17.0835 0.79502E-17 -17.0996 0.96348E+00 -0.0162 65 HSO4- 0.10009E-11 -11.9996 0.96438E-12 -12.0158 0.96351E+00 -0.0161 67 S2O3-2 0.58971E-16 -16.2294 0.53626E-16 -16.2706 0.90937E+00 -0.0413 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4774913E-09 -.2672612E-04 -.2693801E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000 3 Cl- 0.1379781E-03 0.1379842E-03 0.4891895E+01 5.4608 4 SO4-- 0.2437366E-04 0.2441344E-04 0.2345167E+01 14.0199 5 HCO3- 0.1172336E-04 0.1307017E-04 0.7974959E+00 4.3900 6 HS- 0.9148706E-07 0.9191943E-07 0.3039924E-02 2.2823 7 H4SiO4 0.7045646E-05 0.9363978E-05 0.9000119E+00 -5.1521 8 Ca++ 0.1535222E-04 0.1543417E-04 0.6185635E+00 13.8191 9 Mg++ 0.1776016E-04 0.1785790E-04 0.4341561E+00 13.8824 10 Fe++ 0.1716128E-08 0.3564685E-08 0.1990746E-03 9.8675 11 Na+ 0.1600794E-03 0.1601080E-03 0.3680807E+01 5.5253 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2129847E-03 -.2672577E-04 -.1862589E-03 0.0000000E+00 2 H2O 0.5550758E+02 0.5550754E+02 0.3683629E-04 0.0000000E+00 3 Cl- 0.1379823E-03 0.1379823E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2569330E-04 0.2441312E-04 0.1280174E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1186984E-06 0.9191822E-07 -.2106166E-06 0.0000000E+00 7 H4SiO4 0.6576232E-04 0.9363855E-05 0.5639846E-04 0.0000000E+00 8 Ca++ 0.1543397E-04 0.1543397E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1024554E-03 0.1785766E-04 0.8459769E-04 0.0000000E+00 10 Fe++ 0.9710181E-05 0.3564638E-08 0.9706616E-05 0.0000000E+00 11 Na+ 0.1601059E-03 0.1601059E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1694E-19 Mass of aqueous solution: 0.999999E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0090000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.4586E-05 -5.339 0.7324E-03 -3.135 8.505 0.1388E-03 lizardite 0.2820E-04 -4.550 0.7814E-02 -2.107 90.75 0.3002E-02 pyrite 0.5348E-06 -6.272 0.6416E-04 -4.193 0.7451 0.1280E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.008611 g Volume = 0.003154 cm3 Porosity: 99.6858% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0090000 g log = -2.0458 Original solution: 999.9992902 g Original solution / Rock added: 111111.03 (Water/Rock Ratio), log = 5.0458 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9891E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1077E-04 1.0005 0.3379E-06 0.3377E-06 CH4,gas 0.1540E-08 1.0008 0.4833E-10 0.4829E-10 H2,gas 0.6596E-05 1.0000 0.2069E-06 0.2069E-06 H2S,gas 0.1038E-06 0.9998 0.3254E-08 0.3255E-08 S2,gas 0.3072E-27 1.0000 0.9634E-29 0.9634E-29 CO,gas 0.6929E-15 1.0000 0.2173E-16 0.2173E-16 SO3,gas 0.1991E-45 1.0000 0.6244E-47 0.6244E-47 O2,gas 0.1085E-01 1.0000 0.3401E-03 0.3401E-03 SO2,gas 0.5744E-23 1.0000 0.1801E-24 0.1801E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.28 -7.47 -2.490 0.10193E+05 -6.471 3 CH4,gas 3.97 -7.35 -11.32 -2.829 0.15438E+05 -10.316 4 H2,gas 9.42 1.73 -7.68 -4.391 0.10484E+05 -6.684 5 H2S,gas -6.90 -16.39 -9.49 -4.744 0.12944E+05 -8.488 6 S2,gas -6.24 -36.25 -30.02 -4.618 0.40951E+05 -29.016 7 CO,gas 5.11 -12.55 -17.66 -5.435 0.24097E+05 -16.663 8 SO3,gas 24.88 -23.33 -48.20 -12.051 0.65765E+05 -47.205 9 O2,gas 66.26 -3.47 -69.73 -46.484 0.95127E+05 -68.726 10 SO2,gas 4.15 -21.59 -25.74 -6.865 0.35123E+05 -24.744 11 HCl,gas 7.30 -13.21 -20.52 -10.258 0.27990E+05 -20.516 19 ankerite -0.28 -4.88 -4.60 -0.767 0.62812E+04 22 aragonite 2.03 -0.47 -2.49 -0.831 0.34022E+04 23 brucite 16.44 13.88 -2.55 -0.511 0.34854E+04 24 calcite 1.87 -0.47 -2.33 -0.778 0.31850E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.15 -2.15 -0.717 0.29336E+04 31 cristobalite -3.11 -5.15 -2.04 -0.680 0.27848E+04 35 diopside 21.68 17.40 -4.28 -0.428 0.58425E+04 37 dolomite,ordered 3.05 -0.87 -3.91 -0.652 0.53399E+04 46 greenalite 22.57 19.30 -3.27 -0.273 0.44650E+04 55 magnesite 2.40 -0.40 -2.80 -0.934 0.38232E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10529E+04 59 magnesioferrite 36.36 31.88 -4.48 -0.366 0.61105E+04 70 pyrrhotite -3.74 -6.52 -2.78 -0.927 0.37937E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.91 -0.701 0.26020E+04 72 quartz -3.75 -5.15 -1.40 -0.468 0.19144E+04 77 siderite -1.76 -4.42 -2.66 -0.886 0.36279E+04 81 talc 23.39 21.04 -2.36 -0.139 0.32136E+04 85 tridymite -3.25 -5.15 -1.90 -0.632 0.25884E+04 88 troilite-low -4.00 -6.52 -2.52 -0.840 0.34376E+04 92 wollastonite 13.43 8.67 -4.76 -0.953 0.65001E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.15 -1.64 -0.546 0.22337E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67235E+04 103 tobermorite 11.34 6.36 -4.98 -1.359 0.67928E+04 105 dolomite,disordered 4.07 -0.87 -4.93 -0.822 0.67312E+04 106 ferrous-oxide 13.53 9.87 -3.67 -0.917 0.50026E+04 110 silica-amorphous -2.46 -5.15 -2.69 -0.897 0.36702E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0090000 g New total amount of reactant added: 0.0100000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0100000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2708766E-03 Osmotic coef. = 0.9912 True ionic strength = .2851678E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.47027E-09 -9.3277 0.45316E-09 -9.3438 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96348E+00 -0.0162 4 SO4-- 0.24252E-04 -4.6153 0.22054E-04 -4.6565 0.90939E+00 -0.0412 5 HCO3- 0.11705E-04 -4.9316 0.11278E-04 -4.9478 0.96349E+00 -0.0162 6 HS- 0.93112E-07 -7.0310 0.89711E-07 -7.0472 0.96348E+00 -0.0162 7 H4SiO4 0.67719E-05 -5.1693 0.67719E-05 -5.1693 0.10000E+01 0.0000 8 Ca++ 0.15458E-04 -4.8108 0.14056E-04 -4.8521 0.90929E+00 -0.0413 9 Mg++ 0.17688E-04 -4.7523 0.16083E-04 -4.7936 0.90924E+00 -0.0413 10 Fe++ 0.16725E-08 -8.7766 0.15207E-08 -8.8179 0.90925E+00 -0.0413 11 Na+ 0.16008E-03 -3.7957 0.15424E-03 -3.8118 0.96347E+00 -0.0162 12 HSiO3- 0.22390E-05 -5.6499 0.21572E-05 -5.6661 0.96348E+00 -0.0162 13 Ca(HSiO3)+ 0.32136E-09 -9.4930 0.30962E-09 -9.5092 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.65386E-09 -9.1845 0.62999E-09 -9.2007 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.22487E-07 -7.6481 0.22487E-07 -7.6481 0.10000E+01 0.0000 16 CH4,aq 0.58986E-13 -13.2293 0.58982E-13 -13.2293 0.99994E+00 0.0000 21 CO,aq 0.20953E-19 -19.6788 0.20953E-19 -19.6788 0.10000E+01 0.0000 22 CO2,aq 0.11195E-07 -7.9510 0.11194E-07 -7.9510 0.99994E+00 0.0000 23 CO3-2 0.12969E-05 -5.8871 0.11794E-05 -5.9283 0.90937E+00 -0.0413 24 CaCO3,aq 0.35103E-07 -7.4547 0.35103E-07 -7.4547 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18283E-08 -8.7379 0.17616E-08 -8.7541 0.96349E+00 -0.0162 26 CaCl+ 0.98739E-09 -9.0055 0.95135E-09 -9.0217 0.96349E+00 -0.0162 27 CaCl2,aq 0.56085E-13 -13.2512 0.56085E-13 -13.2512 0.10000E+01 0.0000 28 CaOH+ 0.47162E-08 -8.3264 0.45440E-08 -8.3426 0.96349E+00 -0.0162 29 CaSO4,aq 0.39899E-07 -7.3990 0.39899E-07 -7.3990 0.10000E+01 0.0000 30 HCl,aq 0.11815E-13 -13.9276 0.11815E-13 -13.9276 0.10000E+01 0.0000 35 FeCl+ 0.14477E-12 -12.8393 0.13948E-12 -12.8555 0.96349E+00 -0.0162 38 FeO,aq 0.29236E-10 -10.5341 0.29236E-10 -10.5341 0.10000E+01 0.0000 39 FeOH+ 0.16947E-08 -8.7709 0.16329E-08 -8.7871 0.96349E+00 -0.0162 40 HFeO2- 0.10640E-09 -9.9731 0.10251E-09 -9.9892 0.96348E+00 -0.0162 41 FeO+ 0.16887E-14 -14.7725 0.16270E-14 -14.7886 0.96349E+00 -0.0162 43 FeO2- 0.87206E-12 -12.0595 0.84021E-12 -12.0756 0.96348E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16223E-09 -9.7899 0.16222E-09 -9.7899 0.99994E+00 0.0000 46 MgCO3,aq 0.18015E-07 -7.7444 0.18015E-07 -7.7444 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20396E-08 -8.6904 0.19652E-08 -8.7066 0.96349E+00 -0.0162 48 MgCl+ 0.16226E-08 -8.7898 0.15633E-08 -8.8059 0.96349E+00 -0.0162 49 MgOH+ 0.76399E-07 -7.1169 0.73610E-07 -7.1331 0.96349E+00 -0.0162 50 NaCl,aq 0.34171E-08 -8.4663 0.34171E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.21345E-08 -8.6707 0.21345E-08 -8.6707 0.10000E+01 0.0000 53 OH- 0.23357E-04 -4.6316 0.22504E-04 -4.6477 0.96346E+00 -0.0162 56 H2S,aq 0.39337E-09 -9.4052 0.39334E-09 -9.4052 0.99994E+00 0.0000 57 S2-2 0.78828E-17 -17.1033 0.71684E-17 -17.1446 0.90937E+00 -0.0413 63 SO3-2 0.12036E-14 -14.9195 0.10948E-14 -14.9607 0.90956E+00 -0.0412 64 HSO3- 0.81630E-17 -17.0881 0.78649E-17 -17.1043 0.96348E+00 -0.0162 65 HSO4- 0.98084E-12 -12.0084 0.94504E-12 -12.0245 0.96351E+00 -0.0161 67 S2O3-2 0.58815E-16 -16.2305 0.53484E-16 -16.2718 0.90937E+00 -0.0413 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4702690E-09 -.2704323E-04 -.2725763E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000 3 Cl- 0.1379791E-03 0.1379851E-03 0.4891928E+01 5.4674 4 SO4-- 0.2425169E-04 0.2429155E-04 0.2333458E+01 14.0310 5 HCO3- 0.1170504E-04 0.1307017E-04 0.7974960E+00 4.3960 6 HS- 0.9311222E-07 0.9354590E-07 0.3093714E-02 2.2966 7 H4SiO4 0.6771852E-05 0.9034315E-05 0.8683266E+00 -5.1693 8 Ca++ 0.1545831E-04 0.1554117E-04 0.6228516E+00 13.8354 9 Mg++ 0.1768822E-04 0.1778695E-04 0.4324313E+00 13.8939 10 Fe++ 0.1672504E-08 0.3505411E-08 0.1957644E-03 9.8696 11 Na+ 0.1600838E-03 0.1601119E-03 0.3680897E+01 5.5319 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2380985E-03 -.2704287E-04 -.2110556E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550753E+02 0.4160549E-04 0.0000000E+00 3 Cl- 0.1379832E-03 0.1379832E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2571428E-04 0.2429123E-04 0.1423049E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1318871E-06 0.9354466E-07 -.2254318E-06 0.0000000E+00 7 H4SiO4 0.7306924E-04 0.9034195E-05 0.6403505E-04 0.0000000E+00 8 Ca++ 0.1554096E-04 0.1554096E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1138393E-03 0.1778672E-04 0.9605257E-04 0.0000000E+00 10 Fe++ 0.1078909E-04 0.3505364E-08 0.1078558E-04 0.0000000E+00 11 Na+ 0.1601098E-03 0.1601098E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2033E-19 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0100000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.5093E-05 -5.293 0.8134E-03 -3.090 8.336 0.1542E-03 lizardite 0.3202E-04 -4.495 0.8872E-02 -2.052 90.93 0.3408E-02 pyrite 0.5988E-06 -6.223 0.7185E-04 -4.144 0.7363 0.1433E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.009758 g Volume = 0.003577 cm3 Porosity: 99.6437% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0100000 g log = -2.0000 Original solution: 999.9992902 g Original solution / Rock added: 99999.93 (Water/Rock Ratio), log = 5.0000 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9893E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1059E-04 1.0005 0.3322E-06 0.3321E-06 CH4,gas 0.1573E-08 1.0008 0.4936E-10 0.4932E-10 H2,gas 0.6660E-05 1.0000 0.2088E-06 0.2088E-06 H2S,gas 0.1040E-06 0.9998 0.3262E-08 0.3262E-08 S2,gas 0.3029E-27 1.0000 0.9498E-29 0.9498E-29 CO,gas 0.6879E-15 1.0000 0.2157E-16 0.2157E-16 SO3,gas 0.1922E-45 1.0000 0.6026E-47 0.6026E-47 O2,gas 0.1064E-01 1.0000 0.3338E-03 0.3338E-03 SO2,gas 0.5597E-23 1.0000 0.1755E-24 0.1755E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.29 -7.48 -2.493 0.10203E+05 -6.479 3 CH4,gas 3.97 -7.34 -11.31 -2.827 0.15426E+05 -10.307 4 H2,gas 9.42 1.74 -7.68 -4.389 0.10478E+05 -6.680 5 H2S,gas -6.90 -16.39 -9.49 -4.743 0.12942E+05 -8.487 6 S2,gas -6.24 -36.26 -30.02 -4.619 0.40959E+05 -29.022 7 CO,gas 5.11 -12.55 -17.67 -5.436 0.24102E+05 -16.666 8 SO3,gas 24.88 -23.34 -48.22 -12.055 0.65786E+05 -47.220 9 O2,gas 66.26 -3.48 -69.73 -46.490 0.95138E+05 -68.735 10 SO2,gas 4.15 -21.61 -25.76 -6.868 0.35138E+05 -24.756 11 HCl,gas 7.30 -13.22 -20.52 -10.261 0.27999E+05 -20.523 19 ankerite -0.28 -4.88 -4.60 -0.767 0.62761E+04 22 aragonite 2.03 -0.46 -2.48 -0.828 0.33900E+04 23 brucite 16.44 13.89 -2.54 -0.509 0.34698E+04 24 calcite 1.87 -0.46 -2.33 -0.775 0.31728E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.17 -2.17 -0.723 0.29571E+04 31 cristobalite -3.11 -5.17 -2.06 -0.686 0.28083E+04 35 diopside 21.68 17.39 -4.29 -0.429 0.58517E+04 37 dolomite,ordered 3.05 -0.85 -3.90 -0.650 0.53221E+04 46 greenalite 22.57 19.27 -3.30 -0.275 0.45035E+04 55 magnesite 2.40 -0.40 -2.80 -0.933 0.38175E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10501E+04 59 magnesioferrite 36.36 31.89 -4.47 -0.365 0.60949E+04 70 pyrrhotite -3.74 -6.52 -2.78 -0.926 0.37895E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.701 0.25988E+04 72 quartz -3.75 -5.17 -1.42 -0.473 0.19379E+04 77 siderite -1.76 -4.42 -2.66 -0.888 0.36351E+04 81 talc 23.39 21.00 -2.39 -0.141 0.32605E+04 85 tridymite -3.25 -5.17 -1.91 -0.638 0.26118E+04 88 troilite-low -4.00 -6.52 -2.52 -0.839 0.34334E+04 92 wollastonite 13.43 8.67 -4.77 -0.953 0.65014E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.17 -1.65 -0.551 0.22572E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67224E+04 103 tobermorite 11.34 6.36 -4.98 -1.360 0.67979E+04 105 dolomite,disordered 4.07 -0.85 -4.92 -0.820 0.67133E+04 106 ferrous-oxide 13.53 9.87 -3.66 -0.916 0.49998E+04 110 silica-amorphous -2.46 -5.17 -2.71 -0.902 0.36937E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0100000 g New total amount of reactant added: 0.0110000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0110000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2707185E-03 Osmotic coef. = 0.9912 True ionic strength = .2851871E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.46306E-09 -9.3344 0.44621E-09 -9.3505 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162 4 SO4-- 0.24130E-04 -4.6174 0.21943E-04 -4.6587 0.90939E+00 -0.0412 5 HCO3- 0.11686E-04 -4.9323 0.11260E-04 -4.9485 0.96349E+00 -0.0162 6 HS- 0.94789E-07 -7.0232 0.91327E-07 -7.0394 0.96348E+00 -0.0162 7 H4SiO4 0.65020E-05 -5.1870 0.65020E-05 -5.1870 0.10000E+01 0.0000 8 Ca++ 0.15564E-04 -4.8079 0.14153E-04 -4.8492 0.90929E+00 -0.0413 9 Mg++ 0.17621E-04 -4.7540 0.16022E-04 -4.7953 0.90924E+00 -0.0413 10 Fe++ 0.16294E-08 -8.7880 0.14816E-08 -8.8293 0.90925E+00 -0.0413 11 Na+ 0.16009E-03 -3.7956 0.15424E-03 -3.8118 0.96347E+00 -0.0162 12 HSiO3- 0.21832E-05 -5.6609 0.21035E-05 -5.6771 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.31550E-09 -9.5010 0.30398E-09 -9.5171 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.63517E-09 -9.1971 0.61198E-09 -9.2133 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.21928E-07 -7.6590 0.21928E-07 -7.6590 0.10000E+01 0.0000 16 CH4,aq 0.60254E-13 -13.2200 0.60251E-13 -13.2200 0.99994E+00 0.0000 21 CO,aq 0.20797E-19 -19.6820 0.20797E-19 -19.6820 0.10000E+01 0.0000 22 CO2,aq 0.11006E-07 -7.9584 0.11005E-07 -7.9584 0.99994E+00 0.0000 23 CO3-2 0.13150E-05 -5.8811 0.11958E-05 -5.9223 0.90936E+00 -0.0413 24 CaCO3,aq 0.35837E-07 -7.4457 0.35837E-07 -7.4457 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18379E-08 -8.7357 0.17708E-08 -8.7518 0.96349E+00 -0.0162 26 CaCl+ 0.99417E-09 -9.0025 0.95788E-09 -9.0187 0.96349E+00 -0.0162 27 CaCl2,aq 0.56470E-13 -13.2482 0.56470E-13 -13.2482 0.10000E+01 0.0000 28 CaOH+ 0.48224E-08 -8.3167 0.46464E-08 -8.3329 0.96349E+00 -0.0162 29 CaSO4,aq 0.39970E-07 -7.3983 0.39970E-07 -7.3983 0.10000E+01 0.0000 30 HCl,aq 0.11634E-13 -13.9343 0.11634E-13 -13.9343 0.10000E+01 0.0000 35 FeCl+ 0.14104E-12 -12.8507 0.13589E-12 -12.8668 0.96349E+00 -0.0162 38 FeO,aq 0.29376E-10 -10.5320 0.29376E-10 -10.5320 0.10000E+01 0.0000 39 FeOH+ 0.16768E-08 -8.7755 0.16156E-08 -8.7917 0.96349E+00 -0.0162 40 HFeO2- 0.10857E-09 -9.9643 0.10461E-09 -9.9804 0.96347E+00 -0.0162 41 FeO+ 0.16628E-14 -14.7792 0.16021E-14 -14.7953 0.96349E+00 -0.0162 43 FeO2- 0.88564E-12 -12.0527 0.85329E-12 -12.0689 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16379E-09 -9.7857 0.16378E-09 -9.7857 0.99994E+00 0.0000 46 MgCO3,aq 0.18197E-07 -7.7400 0.18197E-07 -7.7400 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20287E-08 -8.6928 0.19546E-08 -8.7089 0.96349E+00 -0.0162 48 MgCl+ 0.16165E-08 -8.7914 0.15574E-08 -8.8076 0.96349E+00 -0.0162 49 MgOH+ 0.77295E-07 -7.1118 0.74473E-07 -7.1280 0.96349E+00 -0.0162 50 NaCl,aq 0.34172E-08 -8.4663 0.34172E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.21678E-08 -8.6640 0.21678E-08 -8.6640 0.10000E+01 0.0000 53 OH- 0.23721E-04 -4.6249 0.22854E-04 -4.6410 0.96346E+00 -0.0162 56 H2S,aq 0.39431E-09 -9.4042 0.39428E-09 -9.4042 0.99994E+00 0.0000 57 S2-2 0.80913E-17 -17.0920 0.73579E-17 -17.1332 0.90936E+00 -0.0413 63 SO3-2 0.12091E-14 -14.9175 0.10997E-14 -14.9587 0.90956E+00 -0.0412 64 HSO3- 0.80745E-17 -17.0929 0.77796E-17 -17.1090 0.96347E+00 -0.0162 65 HSO4- 0.96094E-12 -12.0173 0.92588E-12 -12.0334 0.96351E+00 -0.0161 67 S2O3-2 0.58660E-16 -16.2317 0.53343E-16 -16.2729 0.90936E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4630610E-09 -.2737072E-04 -.2758772E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999864E+06 0.0000 3 Cl- 0.1379800E-03 0.1379860E-03 0.4891961E+01 5.4741 4 SO4-- 0.2412973E-04 0.2416966E-04 0.2321749E+01 14.0422 5 HCO3- 0.1168625E-04 0.1307018E-04 0.7974962E+00 4.4020 6 HS- 0.9478856E-07 0.9522358E-07 0.3149197E-02 2.3111 7 H4SiO4 0.6502007E-05 0.8708132E-05 0.8369758E+00 -5.1870 8 Ca++ 0.1556438E-04 0.1564816E-04 0.6271396E+00 13.8518 9 Mg++ 0.1762146E-04 0.1772123E-04 0.4308334E+00 13.9056 10 Fe++ 0.1629417E-08 0.3446689E-08 0.1924850E-03 9.8716 11 Na+ 0.1600883E-03 0.1601158E-03 0.3680987E+01 5.5387 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2632124E-03 -.2737035E-04 -.2358420E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550753E+02 0.4637300E-04 0.0000000E+00 3 Cl- 0.1379842E-03 0.1379842E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2573526E-04 0.2416934E-04 0.1565920E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1450758E-06 0.9522230E-07 -.2402981E-06 0.0000000E+00 7 H4SiO4 0.8037617E-04 0.8708015E-05 0.7166815E-04 0.0000000E+00 8 Ca++ 0.1564795E-04 0.1564795E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1252232E-03 0.1772099E-04 0.1075022E-03 0.0000000E+00 10 Fe++ 0.1186800E-04 0.3446643E-08 0.1186455E-04 0.0000000E+00 11 Na+ 0.1601136E-03 0.1601136E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0110000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.5601E-05 -5.252 0.8945E-03 -3.048 8.203 0.1695E-03 lizardite 0.3583E-04 -4.446 0.9930E-02 -2.003 91.07 0.3815E-02 pyrite 0.6628E-06 -6.179 0.7952E-04 -4.100 0.7293 0.1587E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.010904 g Volume = 0.004000 cm3 Porosity: 99.6017% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0110000 g log = -1.9586 Original solution: 999.9992902 g Original solution / Rock added: 90909.03 (Water/Rock Ratio), log = 4.9586 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0314 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9895E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1041E-04 1.0005 0.3266E-06 0.3264E-06 CH4,gas 0.1607E-08 1.0008 0.5042E-10 0.5038E-10 H2,gas 0.6725E-05 1.0000 0.2109E-06 0.2109E-06 H2S,gas 0.1043E-06 0.9998 0.3269E-08 0.3270E-08 S2,gas 0.2986E-27 1.0000 0.9363E-29 0.9363E-29 CO,gas 0.6830E-15 1.0000 0.2141E-16 0.2141E-16 SO3,gas 0.1854E-45 1.0000 0.5813E-47 0.5813E-47 O2,gas 0.1044E-01 1.0000 0.3274E-03 0.3274E-03 SO2,gas 0.5453E-23 1.0000 0.1709E-24 0.1709E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.30 -7.49 -2.495 0.10213E+05 -6.486 3 CH4,gas 3.97 -7.33 -11.30 -2.824 0.15413E+05 -10.297 4 H2,gas 9.42 1.74 -7.68 -4.386 0.10472E+05 -6.676 5 H2S,gas -6.90 -16.39 -9.49 -4.743 0.12941E+05 -8.486 6 S2,gas -6.24 -36.26 -30.03 -4.620 0.40968E+05 -29.029 7 CO,gas 5.11 -12.56 -17.67 -5.437 0.24106E+05 -16.669 8 SO3,gas 24.88 -23.36 -48.24 -12.059 0.65807E+05 -47.236 9 O2,gas 66.26 -3.48 -69.74 -46.495 0.95149E+05 -68.743 10 SO2,gas 4.15 -21.62 -25.77 -6.871 0.35154E+05 -24.767 11 HCl,gas 7.30 -13.23 -20.53 -10.265 0.28008E+05 -20.529 19 ankerite -0.28 -4.87 -4.60 -0.766 0.62711E+04 22 aragonite 2.03 -0.45 -2.48 -0.825 0.33778E+04 23 brucite 16.44 13.91 -2.53 -0.506 0.34537E+04 24 calcite 1.87 -0.45 -2.32 -0.772 0.31605E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.19 -2.19 -0.728 0.29812E+04 31 cristobalite -3.11 -5.19 -2.08 -0.692 0.28324E+04 35 diopside 21.68 17.38 -4.30 -0.430 0.58615E+04 37 dolomite,ordered 3.05 -0.84 -3.89 -0.648 0.53039E+04 46 greenalite 22.57 19.24 -3.33 -0.278 0.45432E+04 55 magnesite 2.40 -0.39 -2.79 -0.931 0.38115E+04 56 magnetite 28.64 27.87 -0.77 -0.063 0.10473E+04 59 magnesioferrite 36.36 31.91 -4.46 -0.364 0.60788E+04 70 pyrrhotite -3.74 -6.52 -2.77 -0.925 0.37852E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.700 0.25956E+04 72 quartz -3.75 -5.19 -1.44 -0.479 0.19620E+04 77 siderite -1.76 -4.43 -2.67 -0.890 0.36423E+04 81 talc 23.39 20.97 -2.43 -0.143 0.33087E+04 85 tridymite -3.25 -5.19 -1.93 -0.644 0.26359E+04 88 troilite-low -4.00 -6.52 -2.51 -0.838 0.34292E+04 92 wollastonite 13.43 8.66 -4.77 -0.953 0.65031E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.19 -1.67 -0.557 0.22813E+04 100 gypsum -4.58 -9.51 -4.93 -1.232 0.67214E+04 103 tobermorite 11.34 6.35 -4.99 -1.361 0.68033E+04 105 dolomite,disordered 4.07 -0.84 -4.91 -0.818 0.66951E+04 106 ferrous-oxide 13.53 9.87 -3.66 -0.916 0.49970E+04 110 silica-amorphous -2.46 -5.19 -2.73 -0.908 0.37178E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0110000 g New total amount of reactant added: 0.0120000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0120000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2705713E-03 Osmotic coef. = 0.9913 True ionic strength = .2852231E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.45587E-09 -9.3412 0.43928E-09 -9.3573 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162 4 SO4-- 0.24008E-04 -4.6196 0.21832E-04 -4.6609 0.90939E+00 -0.0413 5 HCO3- 0.11667E-04 -4.9330 0.11241E-04 -4.9492 0.96349E+00 -0.0162 6 HS- 0.96518E-07 -7.0154 0.92993E-07 -7.0315 0.96347E+00 -0.0162 7 H4SiO4 0.62362E-05 -5.2051 0.62362E-05 -5.2051 0.10000E+01 0.0000 8 Ca++ 0.15670E-04 -4.8049 0.14249E-04 -4.8462 0.90929E+00 -0.0413 9 Mg++ 0.17560E-04 -4.7555 0.15966E-04 -4.7968 0.90924E+00 -0.0413 10 Fe++ 0.15869E-08 -8.7995 0.14429E-08 -8.8408 0.90925E+00 -0.0413 11 Na+ 0.16009E-03 -3.7956 0.15424E-03 -3.8118 0.96347E+00 -0.0162 12 HSiO3- 0.21271E-05 -5.6722 0.20494E-05 -5.6884 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.30948E-09 -9.5094 0.29818E-09 -9.5255 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.61666E-09 -9.2100 0.59415E-09 -9.2261 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.21364E-07 -7.6703 0.21364E-07 -7.6703 0.10000E+01 0.0000 16 CH4,aq 0.61564E-13 -13.2107 0.61560E-13 -13.2107 0.99994E+00 0.0000 21 CO,aq 0.20639E-19 -19.6853 0.20639E-19 -19.6853 0.10000E+01 0.0000 22 CO2,aq 0.10817E-07 -7.9659 0.10816E-07 -7.9659 0.99994E+00 0.0000 23 CO3-2 0.13336E-05 -5.8750 0.12127E-05 -5.9162 0.90936E+00 -0.0413 24 CaCO3,aq 0.36589E-07 -7.4366 0.36589E-07 -7.4366 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18474E-08 -8.7334 0.17799E-08 -8.7496 0.96349E+00 -0.0162 26 CaCl+ 0.10009E-08 -8.9996 0.96441E-09 -9.0157 0.96349E+00 -0.0162 27 CaCl2,aq 0.56856E-13 -13.2452 0.56856E-13 -13.2452 0.10000E+01 0.0000 28 CaOH+ 0.49319E-08 -8.3070 0.47518E-08 -8.3231 0.96349E+00 -0.0162 29 CaSO4,aq 0.40039E-07 -7.3975 0.40039E-07 -7.3975 0.10000E+01 0.0000 30 HCl,aq 0.11454E-13 -13.9411 0.11454E-13 -13.9411 0.10000E+01 0.0000 35 FeCl+ 0.13736E-12 -12.8621 0.13234E-12 -12.8783 0.96349E+00 -0.0162 38 FeO,aq 0.29519E-10 -10.5299 0.29519E-10 -10.5299 0.10000E+01 0.0000 39 FeOH+ 0.16588E-08 -8.7802 0.15982E-08 -8.7964 0.96349E+00 -0.0162 40 HFeO2- 0.11082E-09 -9.9554 0.10678E-09 -9.9715 0.96347E+00 -0.0162 41 FeO+ 0.16370E-14 -14.7860 0.15772E-14 -14.8021 0.96349E+00 -0.0162 43 FeO2- 0.89961E-12 -12.0459 0.86675E-12 -12.0621 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16539E-09 -9.7815 0.16538E-09 -9.7815 0.99994E+00 0.0000 46 MgCO3,aq 0.18389E-07 -7.7354 0.18389E-07 -7.7354 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20183E-08 -8.6950 0.19446E-08 -8.7112 0.96349E+00 -0.0162 48 MgCl+ 0.16108E-08 -8.7929 0.15520E-08 -8.8091 0.96349E+00 -0.0162 49 MgOH+ 0.78241E-07 -7.1066 0.75384E-07 -7.1227 0.96349E+00 -0.0162 50 NaCl,aq 0.34173E-08 -8.4663 0.34173E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.22021E-08 -8.6572 0.22021E-08 -8.6572 0.10000E+01 0.0000 53 OH- 0.24095E-04 -4.6181 0.23215E-04 -4.6342 0.96346E+00 -0.0162 56 H2S,aq 0.39527E-09 -9.4031 0.39524E-09 -9.4031 0.99994E+00 0.0000 57 S2-2 0.83083E-17 -17.0805 0.75552E-17 -17.1218 0.90936E+00 -0.0413 63 SO3-2 0.12147E-14 -14.9155 0.11048E-14 -14.9567 0.90955E+00 -0.0412 64 HSO3- 0.79859E-17 -17.0977 0.76942E-17 -17.1138 0.96347E+00 -0.0162 65 HSO4- 0.94123E-12 -12.0263 0.90688E-12 -12.0424 0.96351E+00 -0.0161 67 S2O3-2 0.58505E-16 -16.2328 0.53202E-16 -16.2741 0.90936E+00 -0.0413 Charge balance for all species = 0.2995E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4558676E-09 -.2770907E-04 -.2792876E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000 3 Cl- 0.1379809E-03 0.1379869E-03 0.4891994E+01 5.4809 4 SO4-- 0.2400778E-04 0.2404778E-04 0.2310041E+01 14.0536 5 HCO3- 0.1166694E-04 0.1307018E-04 0.7974963E+00 4.4081 6 HS- 0.9651836E-07 0.9695473E-07 0.3206449E-02 2.3257 7 H4SiO4 0.6236245E-05 0.8385592E-05 0.8059751E+00 -5.2051 8 Ca++ 0.1567044E-04 0.1575515E-04 0.6314277E+00 13.8683 9 Mg++ 0.1756009E-04 0.1766097E-04 0.4293684E+00 13.9177 10 Fe++ 0.1586870E-08 0.3388525E-08 0.1892368E-03 9.8737 11 Na+ 0.1600927E-03 0.1601197E-03 0.3681076E+01 5.5455 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2883262E-03 -.2770870E-04 -.2606175E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550752E+02 0.5113875E-04 0.0000000E+00 3 Cl- 0.1379851E-03 0.1379851E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2575624E-04 0.2404745E-04 0.1708788E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1582646E-06 0.9695342E-07 -.2552180E-06 0.0000000E+00 7 H4SiO4 0.8768309E-04 0.8385478E-05 0.7929761E-04 0.0000000E+00 8 Ca++ 0.1575494E-04 0.1575494E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1366071E-03 0.1766073E-04 0.1189464E-03 0.0000000E+00 10 Fe++ 0.1294691E-04 0.3388480E-08 0.1294352E-04 0.0000000E+00 11 Na+ 0.1601175E-03 0.1601175E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6776E-20 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0120000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.6108E-05 -5.214 0.9755E-03 -3.011 8.096 0.1849E-03 lizardite 0.3965E-04 -4.402 0.1099E-01 -1.959 91.18 0.4221E-02 pyrite 0.7268E-06 -6.139 0.8720E-04 -4.059 0.7237 0.1740E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.012050 g Volume = 0.004423 cm3 Porosity: 99.5598% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0120000 g log = -1.9208 Original solution: 999.9992902 g Original solution / Rock added: 83333.27 (Water/Rock Ratio), log = 4.9208 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9897E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1024E-04 1.0005 0.3210E-06 0.3208E-06 CH4,gas 0.1642E-08 1.0008 0.5151E-10 0.5147E-10 H2,gas 0.6792E-05 1.0000 0.2129E-06 0.2129E-06 H2S,gas 0.1046E-06 0.9998 0.3277E-08 0.3278E-08 S2,gas 0.2944E-27 1.0000 0.9227E-29 0.9227E-29 CO,gas 0.6779E-15 1.0000 0.2125E-16 0.2125E-16 SO3,gas 0.1788E-45 1.0000 0.5606E-47 0.5606E-47 O2,gas 0.1025E-01 1.0000 0.3211E-03 0.3211E-03 SO2,gas 0.5310E-23 1.0000 0.1664E-24 0.1664E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.31 -7.49 -2.498 0.10223E+05 -6.493 3 CH4,gas 3.97 -7.32 -11.29 -2.822 0.15400E+05 -10.288 4 H2,gas 9.42 1.75 -7.67 -4.384 0.10467E+05 -6.672 5 H2S,gas -6.90 -16.39 -9.48 -4.742 0.12940E+05 -8.484 6 S2,gas -6.24 -36.27 -30.03 -4.621 0.40976E+05 -29.035 7 CO,gas 5.11 -12.56 -17.67 -5.438 0.24111E+05 -16.673 8 SO3,gas 24.88 -23.38 -48.25 -12.063 0.65829E+05 -47.251 9 O2,gas 66.26 -3.49 -69.75 -46.501 0.95161E+05 -68.751 10 SO2,gas 4.15 -21.63 -25.78 -6.874 0.35170E+05 -24.779 11 HCl,gas 7.30 -13.23 -20.54 -10.268 0.28017E+05 -20.536 19 ankerite -0.28 -4.87 -4.59 -0.766 0.62662E+04 22 aragonite 2.03 -0.44 -2.47 -0.822 0.33655E+04 23 brucite 16.44 13.92 -2.52 -0.504 0.34372E+04 24 calcite 1.87 -0.44 -2.31 -0.769 0.31482E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.21 -2.20 -0.734 0.30059E+04 31 cristobalite -3.11 -5.21 -2.09 -0.698 0.28571E+04 35 diopside 21.68 17.38 -4.30 -0.430 0.58719E+04 37 dolomite,ordered 3.05 -0.83 -3.87 -0.646 0.52853E+04 46 greenalite 22.57 19.21 -3.36 -0.280 0.45840E+04 55 magnesite 2.40 -0.39 -2.79 -0.930 0.38053E+04 56 magnetite 28.64 27.87 -0.77 -0.062 0.10444E+04 59 magnesioferrite 36.36 31.92 -4.44 -0.363 0.60623E+04 70 pyrrhotite -3.74 -6.52 -2.77 -0.924 0.37809E+04 71 pyrrhotiteFe0.875 -6.07 -7.97 -1.90 -0.699 0.25924E+04 72 quartz -3.75 -5.21 -1.46 -0.485 0.19868E+04 77 siderite -1.76 -4.43 -2.68 -0.892 0.36497E+04 81 talc 23.39 20.93 -2.46 -0.145 0.33582E+04 85 tridymite -3.25 -5.21 -1.95 -0.650 0.26607E+04 88 troilite-low -4.00 -6.52 -2.51 -0.837 0.34248E+04 92 wollastonite 13.43 8.66 -4.77 -0.954 0.65053E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.21 -1.69 -0.563 0.23060E+04 100 gypsum -4.58 -9.51 -4.93 -1.231 0.67204E+04 103 tobermorite 11.34 6.35 -4.99 -1.362 0.68092E+04 105 dolomite,disordered 4.07 -0.83 -4.89 -0.816 0.66766E+04 106 ferrous-oxide 13.53 9.87 -3.66 -0.915 0.49941E+04 110 silica-amorphous -2.46 -5.21 -2.74 -0.914 0.37425E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0120000 g New total amount of reactant added: 0.0130000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0130000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2704357E-03 Osmotic coef. = 0.9913 True ionic strength = .2852765E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44869E-09 -9.3481 0.43236E-09 -9.3642 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162 4 SO4-- 0.23886E-04 -4.6219 0.21721E-04 -4.6631 0.90938E+00 -0.0413 5 HCO3- 0.11647E-04 -4.9338 0.11222E-04 -4.9499 0.96349E+00 -0.0162 6 HS- 0.98304E-07 -7.0074 0.94713E-07 -7.0236 0.96347E+00 -0.0162 7 H4SiO4 0.59747E-05 -5.2237 0.59747E-05 -5.2237 0.10000E+01 0.0000 8 Ca++ 0.15776E-04 -4.8020 0.14345E-04 -4.8433 0.90928E+00 -0.0413 9 Mg++ 0.17504E-04 -4.7569 0.15916E-04 -4.7982 0.90923E+00 -0.0413 10 Fe++ 0.15449E-08 -8.8111 0.14047E-08 -8.8524 0.90924E+00 -0.0413 11 Na+ 0.16010E-03 -3.7956 0.15425E-03 -3.8118 0.96347E+00 -0.0162 12 HSiO3- 0.20705E-05 -5.6839 0.19948E-05 -5.7001 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.30328E-09 -9.5182 0.29220E-09 -9.5343 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.59835E-09 -9.2230 0.57650E-09 -9.2392 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.20796E-07 -7.6820 0.20796E-07 -7.6820 0.10000E+01 0.0000 16 CH4,aq 0.62916E-13 -13.2012 0.62912E-13 -13.2013 0.99994E+00 0.0000 21 CO,aq 0.20480E-19 -19.6887 0.20480E-19 -19.6887 0.10000E+01 0.0000 22 CO2,aq 0.10628E-07 -7.9735 0.10628E-07 -7.9736 0.99994E+00 0.0000 23 CO3-2 0.13526E-05 -5.8688 0.12300E-05 -5.9101 0.90935E+00 -0.0413 24 CaCO3,aq 0.37362E-07 -7.4276 0.37362E-07 -7.4276 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18567E-08 -8.7313 0.17889E-08 -8.7474 0.96349E+00 -0.0162 26 CaCl+ 0.10077E-08 -8.9967 0.97093E-09 -9.0128 0.96349E+00 -0.0162 27 CaCl2,aq 0.57240E-13 -13.2423 0.57240E-13 -13.2423 0.10000E+01 0.0000 28 CaOH+ 0.50447E-08 -8.2972 0.48605E-08 -8.3133 0.96349E+00 -0.0162 29 CaSO4,aq 0.40105E-07 -7.3968 0.40105E-07 -7.3968 0.10000E+01 0.0000 30 HCl,aq 0.11273E-13 -13.9479 0.11273E-13 -13.9479 0.10000E+01 0.0000 35 FeCl+ 0.13372E-12 -12.8738 0.12884E-12 -12.8900 0.96349E+00 -0.0162 38 FeO,aq 0.29665E-10 -10.5278 0.29665E-10 -10.5278 0.10000E+01 0.0000 39 FeOH+ 0.16407E-08 -8.7850 0.15808E-08 -8.8011 0.96349E+00 -0.0162 40 HFeO2- 0.11315E-09 -9.9463 0.10902E-09 -9.9625 0.96347E+00 -0.0162 41 FeO+ 0.16112E-14 -14.7929 0.15524E-14 -14.8090 0.96349E+00 -0.0162 43 FeO2- 0.91401E-12 -12.0390 0.88062E-12 -12.0552 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16702E-09 -9.7772 0.16701E-09 -9.7773 0.99994E+00 0.0000 46 MgCO3,aq 0.18592E-07 -7.7307 0.18592E-07 -7.7307 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20084E-08 -8.6971 0.19351E-08 -8.7133 0.96349E+00 -0.0162 48 MgCl+ 0.16057E-08 -8.7943 0.15471E-08 -8.8105 0.96349E+00 -0.0162 49 MgOH+ 0.79240E-07 -7.1011 0.76347E-07 -7.1172 0.96349E+00 -0.0162 50 NaCl,aq 0.34174E-08 -8.4663 0.34174E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.22374E-08 -8.6503 0.22374E-08 -8.6503 0.10000E+01 0.0000 53 OH- 0.24481E-04 -4.6112 0.23586E-04 -4.6273 0.96346E+00 -0.0162 56 H2S,aq 0.39624E-09 -9.4020 0.39621E-09 -9.4021 0.99994E+00 0.0000 57 S2-2 0.85343E-17 -17.0688 0.77607E-17 -17.1101 0.90935E+00 -0.0413 63 SO3-2 0.12205E-14 -14.9135 0.11101E-14 -14.9546 0.90955E+00 -0.0412 64 HSO3- 0.78974E-17 -17.1025 0.76090E-17 -17.1187 0.96347E+00 -0.0162 65 HSO4- 0.92170E-12 -12.0354 0.88806E-12 -12.0516 0.96350E+00 -0.0161 67 S2O3-2 0.58351E-16 -16.2340 0.53062E-16 -16.2752 0.90935E+00 -0.0413 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4486893E-09 -.2805881E-04 -.2828126E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999865E+06 0.0000 3 Cl- 0.1379818E-03 0.1379879E-03 0.4892026E+01 5.4878 4 SO4-- 0.2388583E-04 0.2392590E-04 0.2298333E+01 14.0652 5 HCO3- 0.1164711E-04 0.1307018E-04 0.7974964E+00 4.4142 6 HS- 0.9830402E-07 0.9874177E-07 0.3265550E-02 2.3406 7 H4SiO4 0.5974706E-05 0.8066864E-05 0.7753408E+00 -5.2237 8 Ca++ 0.1577647E-04 0.1586215E-04 0.6357157E+00 13.8850 9 Mg++ 0.1750438E-04 0.1760642E-04 0.4280424E+00 13.9301 10 Fe++ 0.1544865E-08 0.3330926E-08 0.1860200E-03 9.8759 11 Na+ 0.1600971E-03 0.1601236E-03 0.3681166E+01 5.5524 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3134401E-03 -.2805842E-04 -.2853816E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550751E+02 0.5590266E-04 0.0000000E+00 3 Cl- 0.1379860E-03 0.1379860E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2577722E-04 0.2392557E-04 0.1851652E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1714533E-06 0.9874042E-07 -.2701937E-06 0.0000000E+00 7 H4SiO4 0.9499001E-04 0.8066754E-05 0.8692326E-04 0.0000000E+00 8 Ca++ 0.1586193E-04 0.1586193E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1479911E-03 0.1760618E-04 0.1303849E-03 0.0000000E+00 10 Fe++ 0.1402582E-04 0.3330880E-08 0.1402249E-04 0.0000000E+00 11 Na+ 0.1601214E-03 0.1601214E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3388E-20 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0130000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.6616E-05 -5.179 0.1057E-02 -2.976 8.007 0.2003E-03 lizardite 0.4346E-04 -4.362 0.1204E-01 -1.919 91.27 0.4627E-02 pyrite 0.7907E-06 -6.102 0.9487E-04 -4.023 0.7190 0.1893E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.013195 g Volume = 0.004846 cm3 Porosity: 99.5179% V(tot) - V(min): 0.10004E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0130000 g log = -1.8861 Original solution: 999.9992902 g Original solution / Rock added: 76923.02 (Water/Rock Ratio), log = 4.8861 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9899E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.1006E-04 1.0005 0.3154E-06 0.3152E-06 CH4,gas 0.1679E-08 1.0008 0.5264E-10 0.5260E-10 H2,gas 0.6861E-05 1.0000 0.2150E-06 0.2150E-06 H2S,gas 0.1049E-06 0.9998 0.3285E-08 0.3286E-08 S2,gas 0.2901E-27 1.0000 0.9092E-29 0.9092E-29 CO,gas 0.6728E-15 1.0000 0.2109E-16 0.2109E-16 SO3,gas 0.1724E-45 1.0000 0.5403E-47 0.5403E-47 O2,gas 0.1005E-01 1.0000 0.3149E-03 0.3149E-03 SO2,gas 0.5170E-23 1.0000 0.1620E-24 0.1620E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.31 -7.50 -2.500 0.10234E+05 -6.501 3 CH4,gas 3.97 -7.31 -11.28 -2.820 0.15387E+05 -10.279 4 H2,gas 9.42 1.75 -7.67 -4.381 0.10461E+05 -6.668 5 H2S,gas -6.90 -16.39 -9.48 -4.742 0.12938E+05 -8.483 6 S2,gas -6.24 -36.28 -30.04 -4.622 0.40985E+05 -29.041 7 CO,gas 5.11 -12.56 -17.68 -5.439 0.24115E+05 -16.676 8 SO3,gas 24.88 -23.39 -48.27 -12.067 0.65850E+05 -47.267 9 O2,gas 66.26 -3.50 -69.76 -46.507 0.95172E+05 -68.760 10 SO2,gas 4.15 -21.64 -25.79 -6.877 0.35186E+05 -24.790 11 HCl,gas 7.30 -13.24 -20.54 -10.272 0.28027E+05 -20.543 19 ankerite -0.28 -4.87 -4.59 -0.765 0.62613E+04 22 aragonite 2.03 -0.43 -2.46 -0.819 0.33531E+04 23 brucite 16.44 13.93 -2.51 -0.501 0.34203E+04 24 calcite 1.87 -0.43 -2.30 -0.766 0.31358E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.22 -2.22 -0.741 0.30313E+04 31 cristobalite -3.11 -5.22 -2.11 -0.704 0.28825E+04 35 diopside 21.68 17.37 -4.31 -0.431 0.58829E+04 37 dolomite,ordered 3.05 -0.81 -3.86 -0.643 0.52664E+04 46 greenalite 22.57 19.18 -3.39 -0.283 0.46261E+04 55 magnesite 2.40 -0.38 -2.78 -0.928 0.37988E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10415E+04 59 magnesioferrite 36.36 31.93 -4.43 -0.362 0.60454E+04 70 pyrrhotite -3.74 -6.51 -2.77 -0.923 0.37766E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.90 -0.698 0.25891E+04 72 quartz -3.75 -5.22 -1.47 -0.492 0.20121E+04 77 siderite -1.76 -4.44 -2.68 -0.894 0.36572E+04 81 talc 23.39 20.90 -2.50 -0.147 0.34089E+04 85 tridymite -3.25 -5.22 -1.97 -0.656 0.26860E+04 88 troilite-low -4.00 -6.51 -2.51 -0.836 0.34205E+04 92 wollastonite 13.43 8.66 -4.77 -0.954 0.65079E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.22 -1.71 -0.570 0.23314E+04 100 gypsum -4.58 -9.51 -4.93 -1.231 0.67194E+04 103 tobermorite 11.34 6.34 -5.00 -1.363 0.68156E+04 105 dolomite,disordered 4.07 -0.81 -4.88 -0.813 0.66577E+04 106 ferrous-oxide 13.53 9.88 -3.66 -0.915 0.49912E+04 110 silica-amorphous -2.46 -5.22 -2.76 -0.921 0.37679E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0130000 g New total amount of reactant added: 0.0140000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0140000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2703120E-03 Osmotic coef. = 0.9913 True ionic strength = .2853482E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44153E-09 -9.3550 0.42546E-09 -9.3711 0.96361E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162 4 SO4-- 0.23764E-04 -4.6241 0.21610E-04 -4.6653 0.90937E+00 -0.0413 5 HCO3- 0.11627E-04 -4.9345 0.11202E-04 -4.9507 0.96348E+00 -0.0162 6 HS- 0.10015E-06 -6.9994 0.96490E-07 -7.0155 0.96347E+00 -0.0162 7 H4SiO4 0.57175E-05 -5.2428 0.57175E-05 -5.2428 0.10000E+01 0.0000 8 Ca++ 0.15882E-04 -4.7991 0.14442E-04 -4.8404 0.90927E+00 -0.0413 9 Mg++ 0.17455E-04 -4.7581 0.15870E-04 -4.7994 0.90922E+00 -0.0413 10 Fe++ 0.15034E-08 -8.8229 0.13669E-08 -8.8642 0.90923E+00 -0.0413 11 Na+ 0.16010E-03 -3.7956 0.15425E-03 -3.8118 0.96346E+00 -0.0162 12 HSiO3- 0.20135E-05 -5.6960 0.19399E-05 -5.7122 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.29691E-09 -9.5274 0.28607E-09 -9.5435 0.96349E+00 -0.0162 14 Mg(HSiO3)+ 0.58022E-09 -9.2364 0.55904E-09 -9.2526 0.96349E+00 -0.0162 15 NaHSiO3,aq 0.20224E-07 -7.6941 0.20224E-07 -7.6941 0.10000E+01 0.0000 16 CH4,aq 0.64313E-13 -13.1917 0.64309E-13 -13.1917 0.99994E+00 0.0000 21 CO,aq 0.20319E-19 -19.6921 0.20319E-19 -19.6921 0.10000E+01 0.0000 22 CO2,aq 0.10440E-07 -7.9813 0.10440E-07 -7.9813 0.99994E+00 0.0000 23 CO3-2 0.13722E-05 -5.8626 0.12478E-05 -5.9039 0.90935E+00 -0.0413 24 CaCO3,aq 0.38156E-07 -7.4184 0.38156E-07 -7.4184 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18659E-08 -8.7291 0.17978E-08 -8.7453 0.96349E+00 -0.0162 26 CaCl+ 0.10145E-08 -8.9938 0.97745E-09 -9.0099 0.96349E+00 -0.0162 27 CaCl2,aq 0.57625E-13 -13.2394 0.57625E-13 -13.2394 0.10000E+01 0.0000 28 CaOH+ 0.51609E-08 -8.2873 0.49725E-08 -8.3034 0.96349E+00 -0.0162 29 CaSO4,aq 0.40167E-07 -7.3961 0.40167E-07 -7.3961 0.10000E+01 0.0000 30 HCl,aq 0.11093E-13 -13.9549 0.11093E-13 -13.9549 0.10000E+01 0.0000 35 FeCl+ 0.13013E-12 -12.8856 0.12538E-12 -12.9018 0.96349E+00 -0.0162 38 FeO,aq 0.29813E-10 -10.5256 0.29813E-10 -10.5256 0.10000E+01 0.0000 39 FeOH+ 0.16225E-08 -8.7898 0.15633E-08 -8.8060 0.96349E+00 -0.0162 40 HFeO2- 0.11556E-09 -9.9372 0.11134E-09 -9.9533 0.96347E+00 -0.0162 41 FeO+ 0.15855E-14 -14.7998 0.15276E-14 -14.8160 0.96349E+00 -0.0162 43 FeO2- 0.92884E-12 -12.0321 0.89491E-12 -12.0482 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.16869E-09 -9.7729 0.16868E-09 -9.7729 0.99994E+00 0.0000 46 MgCO3,aq 0.18807E-07 -7.7257 0.18807E-07 -7.7257 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19992E-08 -8.6991 0.19262E-08 -8.7153 0.96349E+00 -0.0162 48 MgCl+ 0.16012E-08 -8.7956 0.15427E-08 -8.8117 0.96349E+00 -0.0162 49 MgOH+ 0.80296E-07 -7.0953 0.77364E-07 -7.1115 0.96349E+00 -0.0162 50 NaCl,aq 0.34175E-08 -8.4663 0.34175E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.22737E-08 -8.6433 0.22737E-08 -8.6433 0.10000E+01 0.0000 53 OH- 0.24878E-04 -4.6042 0.23969E-04 -4.6203 0.96346E+00 -0.0162 56 H2S,aq 0.39723E-09 -9.4010 0.39720E-09 -9.4010 0.99994E+00 0.0000 57 S2-2 0.87698E-17 -17.0570 0.79748E-17 -17.0983 0.90935E+00 -0.0413 63 SO3-2 0.12264E-14 -14.9114 0.11154E-14 -14.9526 0.90954E+00 -0.0412 64 HSO3- 0.78089E-17 -17.1074 0.75237E-17 -17.1236 0.96347E+00 -0.0162 65 HSO4- 0.90235E-12 -12.0446 0.86941E-12 -12.0608 0.96350E+00 -0.0161 67 S2O3-2 0.58198E-16 -16.2351 0.52922E-16 -16.2764 0.90935E+00 -0.0413 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4415266E-09 -.2842046E-04 -.2864578E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000 3 Cl- 0.1379828E-03 0.1379888E-03 0.4892059E+01 5.4948 4 SO4-- 0.2376389E-04 0.2380402E-04 0.2286625E+01 14.0769 5 HCO3- 0.1162674E-04 0.1307018E-04 0.7974965E+00 4.4204 6 HS- 0.1001481E-06 0.1005872E-06 0.3326582E-02 2.3556 7 H4SiO4 0.5717535E-05 0.7752130E-05 0.7450904E+00 -5.2428 8 Ca++ 0.1588248E-04 0.1596914E-04 0.6400038E+00 13.9019 9 Mg++ 0.1745459E-04 0.1755787E-04 0.4268620E+00 13.9429 10 Fe++ 0.1503405E-08 0.3273896E-08 0.1828352E-03 9.8780 11 Na+ 0.1601016E-03 0.1601275E-03 0.3681256E+01 5.5594 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3385539E-03 -.2842006E-04 -.3101339E-03 0.0000000E+00 2 H2O 0.5550757E+02 0.5550751E+02 0.6066462E-04 0.0000000E+00 3 Cl- 0.1379869E-03 0.1379869E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2579820E-04 0.2380369E-04 0.1994512E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1846420E-06 0.1005858E-06 -.2852278E-06 0.0000000E+00 7 H4SiO4 0.1022969E-03 0.7752023E-05 0.9454491E-04 0.0000000E+00 8 Ca++ 0.1596892E-04 0.1596892E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1593750E-03 0.1755763E-04 0.1418174E-03 0.0000000E+00 10 Fe++ 0.1510473E-04 0.3273851E-08 0.1510145E-04 0.0000000E+00 11 Na+ 0.1601253E-03 0.1601253E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4405E-19 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0140000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.7123E-05 -5.147 0.1138E-02 -2.944 7.933 0.2156E-03 lizardite 0.4727E-04 -4.325 0.1310E-01 -1.883 91.35 0.5032E-02 pyrite 0.8546E-06 -6.068 0.1025E-03 -3.989 0.7151 0.2046E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.014340 g Volume = 0.005269 cm3 Porosity: 99.4761% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0140000 g log = -1.8539 Original solution: 999.9992902 g Original solution / Rock added: 71428.52 (Water/Rock Ratio), log = 4.8539 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9901E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9883E-05 1.0005 0.3098E-06 0.3097E-06 CH4,gas 0.1716E-08 1.0008 0.5381E-10 0.5377E-10 H2,gas 0.6931E-05 1.0000 0.2172E-06 0.2172E-06 H2S,gas 0.1051E-06 0.9998 0.3294E-08 0.3294E-08 S2,gas 0.2859E-27 1.0000 0.8958E-29 0.8958E-29 CO,gas 0.6677E-15 1.0000 0.2092E-16 0.2092E-16 SO3,gas 0.1661E-45 1.0000 0.5205E-47 0.5205E-47 O2,gas 0.9852E-02 1.0000 0.3087E-03 0.3087E-03 SO2,gas 0.5031E-23 1.0000 0.1576E-24 0.1576E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.32 -7.51 -2.503 0.10244E+05 -6.509 3 CH4,gas 3.97 -7.30 -11.27 -2.817 0.15374E+05 -10.269 4 H2,gas 9.42 1.76 -7.66 -4.379 0.10455E+05 -6.663 5 H2S,gas -6.90 -16.39 -9.48 -4.741 0.12937E+05 -8.482 6 S2,gas -6.24 -36.28 -30.05 -4.623 0.40994E+05 -29.048 7 CO,gas 5.11 -12.57 -17.68 -5.440 0.24120E+05 -16.679 8 SO3,gas 24.88 -23.41 -48.28 -12.071 0.65873E+05 -47.284 9 O2,gas 66.26 -3.51 -69.77 -46.512 0.95184E+05 -68.768 10 SO2,gas 4.15 -21.65 -25.80 -6.881 0.35202E+05 -24.802 11 HCl,gas 7.30 -13.25 -20.55 -10.275 0.28036E+05 -20.550 19 ankerite -0.28 -4.86 -4.59 -0.764 0.62565E+04 22 aragonite 2.03 -0.42 -2.45 -0.816 0.33406E+04 23 brucite 16.44 13.94 -2.49 -0.499 0.34029E+04 24 calcite 1.87 -0.42 -2.29 -0.763 0.31234E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.24 -2.24 -0.747 0.30574E+04 31 cristobalite -3.11 -5.24 -2.13 -0.711 0.29086E+04 35 diopside 21.68 17.36 -4.32 -0.432 0.58947E+04 37 dolomite,ordered 3.05 -0.80 -3.85 -0.641 0.52471E+04 46 greenalite 22.57 19.15 -3.42 -0.285 0.46693E+04 55 magnesite 2.40 -0.38 -2.78 -0.926 0.37920E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10386E+04 59 magnesioferrite 36.36 31.94 -4.42 -0.361 0.60280E+04 70 pyrrhotite -3.74 -6.51 -2.76 -0.922 0.37721E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.90 -0.697 0.25858E+04 72 quartz -3.75 -5.24 -1.49 -0.498 0.20382E+04 77 siderite -1.76 -4.44 -2.69 -0.895 0.36648E+04 81 talc 23.39 20.86 -2.54 -0.149 0.34611E+04 85 tridymite -3.25 -5.24 -1.99 -0.663 0.27121E+04 88 troilite-low -4.00 -6.51 -2.50 -0.835 0.34161E+04 92 wollastonite 13.43 8.66 -4.77 -0.954 0.65109E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.24 -1.73 -0.576 0.23574E+04 100 gypsum -4.58 -9.51 -4.92 -1.231 0.67185E+04 105 dolomite,disordered 4.07 -0.80 -4.87 -0.811 0.66384E+04 106 ferrous-oxide 13.53 9.88 -3.66 -0.914 0.49882E+04 110 silica-amorphous -2.46 -5.24 -2.78 -0.927 0.37940E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0140000 g New total amount of reactant added: 0.0150000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0150000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2702009E-03 Osmotic coef. = 0.9913 True ionic strength = .2854391E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43438E-09 -9.3621 0.41857E-09 -9.3782 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96347E+00 -0.0162 4 SO4-- 0.23642E-04 -4.6263 0.21499E-04 -4.6676 0.90936E+00 -0.0413 5 HCO3- 0.11606E-04 -4.9353 0.11182E-04 -4.9515 0.96348E+00 -0.0162 6 HS- 0.10205E-06 -6.9912 0.98325E-07 -7.0073 0.96347E+00 -0.0162 7 H4SiO4 0.54649E-05 -5.2624 0.54649E-05 -5.2624 0.10000E+01 0.0000 8 Ca++ 0.15988E-04 -4.7962 0.14538E-04 -4.8375 0.90926E+00 -0.0413 9 Mg++ 0.17411E-04 -4.7592 0.15830E-04 -4.8005 0.90921E+00 -0.0413 10 Fe++ 0.14625E-08 -8.8349 0.13297E-08 -8.8762 0.90922E+00 -0.0413 11 Na+ 0.16011E-03 -3.7956 0.15426E-03 -3.8118 0.96346E+00 -0.0162 12 HSiO3- 0.19562E-05 -5.7086 0.18847E-05 -5.7248 0.96347E+00 -0.0162 13 Ca(HSiO3)+ 0.29038E-09 -9.5370 0.27978E-09 -9.5532 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.56230E-09 -9.2500 0.54176E-09 -9.2662 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.19649E-07 -7.7067 0.19649E-07 -7.7067 0.10000E+01 0.0000 16 CH4,aq 0.65756E-13 -13.1821 0.65752E-13 -13.1821 0.99994E+00 0.0000 21 CO,aq 0.20156E-19 -19.6956 0.20156E-19 -19.6956 0.10000E+01 0.0000 22 CO2,aq 0.10253E-07 -7.9892 0.10252E-07 -7.9892 0.99994E+00 0.0000 23 CO3-2 0.13922E-05 -5.8563 0.12660E-05 -5.8976 0.90933E+00 -0.0413 24 CaCO3,aq 0.38972E-07 -7.4092 0.38972E-07 -7.4092 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18749E-08 -8.7270 0.18065E-08 -8.7432 0.96348E+00 -0.0162 26 CaCl+ 0.10213E-08 -8.9909 0.98396E-09 -9.0070 0.96348E+00 -0.0162 27 CaCl2,aq 0.58009E-13 -13.2365 0.58009E-13 -13.2365 0.10000E+01 0.0000 28 CaOH+ 0.52808E-08 -8.2773 0.50880E-08 -8.2935 0.96348E+00 -0.0162 29 CaSO4,aq 0.40227E-07 -7.3955 0.40227E-07 -7.3955 0.10000E+01 0.0000 30 HCl,aq 0.10914E-13 -13.9620 0.10914E-13 -13.9620 0.10000E+01 0.0000 35 FeCl+ 0.12659E-12 -12.8976 0.12197E-12 -12.9138 0.96348E+00 -0.0162 38 FeO,aq 0.29963E-10 -10.5234 0.29963E-10 -10.5234 0.10000E+01 0.0000 39 FeOH+ 0.16043E-08 -8.7947 0.15458E-08 -8.8109 0.96348E+00 -0.0162 40 HFeO2- 0.11806E-09 -9.9279 0.11374E-09 -9.9441 0.96347E+00 -0.0162 41 FeO+ 0.15598E-14 -14.8069 0.15028E-14 -14.8231 0.96348E+00 -0.0162 43 FeO2- 0.94413E-12 -12.0250 0.90964E-12 -12.0411 0.96347E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17040E-09 -9.7685 0.17039E-09 -9.7686 0.99994E+00 0.0000 46 MgCO3,aq 0.19034E-07 -7.7205 0.19034E-07 -7.7205 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19906E-08 -8.7010 0.19179E-08 -8.7172 0.96348E+00 -0.0162 48 MgCl+ 0.15971E-08 -8.7967 0.15388E-08 -8.8128 0.96348E+00 -0.0162 49 MgOH+ 0.81413E-07 -7.0893 0.78440E-07 -7.1055 0.96348E+00 -0.0162 50 NaCl,aq 0.34176E-08 -8.4663 0.34176E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.23112E-08 -8.6362 0.23112E-08 -8.6362 0.10000E+01 0.0000 53 OH- 0.25288E-04 -4.5971 0.24364E-04 -4.6133 0.96346E+00 -0.0162 56 H2S,aq 0.39823E-09 -9.3999 0.39820E-09 -9.3999 0.99994E+00 0.0000 57 S2-2 0.90154E-17 -17.0450 0.81980E-17 -17.0863 0.90933E+00 -0.0413 63 SO3-2 0.12324E-14 -14.9092 0.11209E-14 -14.9504 0.90953E+00 -0.0412 64 HSO3- 0.77205E-17 -17.1124 0.74384E-17 -17.1285 0.96347E+00 -0.0162 65 HSO4- 0.88317E-12 -12.0540 0.85094E-12 -12.0701 0.96350E+00 -0.0161 67 S2O3-2 0.58045E-16 -16.2362 0.52782E-16 -16.2775 0.90933E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4343801E-09 -.2879459E-04 -.2902288E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000 3 Cl- 0.1379837E-03 0.1379897E-03 0.4892092E+01 5.5019 4 SO4-- 0.2364196E-04 0.2368214E-04 0.2274918E+01 14.0889 5 HCO3- 0.1160581E-04 0.1307018E-04 0.7974967E+00 4.4268 6 HS- 0.1020532E-06 0.1024937E-06 0.3389634E-02 2.3709 7 H4SiO4 0.5464884E-05 0.7441580E-05 0.7152421E+00 -5.2624 8 Ca++ 0.1598847E-04 0.1607613E-04 0.6442918E+00 13.9190 9 Mg++ 0.1741100E-04 0.1751559E-04 0.4258342E+00 13.9560 10 Fe++ 0.1462492E-08 0.3217445E-08 0.1796825E-03 9.8802 11 Na+ 0.1601060E-03 0.1601314E-03 0.3681345E+01 5.5665 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3636678E-03 -.2879419E-04 -.3348736E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550750E+02 0.6542457E-04 0.0000000E+00 3 Cl- 0.1379878E-03 0.1379878E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2581918E-04 0.2368181E-04 0.2137367E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1978307E-06 0.1024923E-06 -.3003230E-06 0.0000000E+00 7 H4SiO4 0.1096039E-03 0.7441476E-05 0.1021624E-03 0.0000000E+00 8 Ca++ 0.1607591E-04 0.1607591E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1707589E-03 0.1751535E-04 0.1532436E-03 0.0000000E+00 10 Fe++ 0.1618363E-04 0.3217400E-08 0.1618042E-04 0.0000000E+00 11 Na+ 0.1601291E-03 0.1601291E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2033E-19 Mass of aqueous solution: 0.999998E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0150000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.7631E-05 -5.117 0.1219E-02 -2.914 7.871 0.2310E-03 lizardite 0.5108E-04 -4.292 0.1416E-01 -1.849 91.42 0.5438E-02 pyrite 0.9185E-06 -6.037 0.1102E-03 -3.958 0.7117 0.2199E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.015484 g Volume = 0.005691 cm3 Porosity: 99.4343% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0150000 g log = -1.8239 Original solution: 999.9992902 g Original solution / Rock added: 66666.62 (Water/Rock Ratio), log = 4.8239 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9903E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9708E-05 1.0005 0.3043E-06 0.3041E-06 CH4,gas 0.1755E-08 1.0008 0.5502E-10 0.5498E-10 H2,gas 0.7002E-05 1.0000 0.2194E-06 0.2194E-06 H2S,gas 0.1054E-06 0.9998 0.3302E-08 0.3303E-08 S2,gas 0.2817E-27 1.0000 0.8823E-29 0.8823E-29 CO,gas 0.6624E-15 1.0000 0.2075E-16 0.2075E-16 SO3,gas 0.1600E-45 1.0000 0.5012E-47 0.5012E-47 O2,gas 0.9657E-02 1.0000 0.3025E-03 0.3025E-03 SO2,gas 0.4894E-23 1.0000 0.1533E-24 0.1533E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.33 -7.52 -2.506 0.10255E+05 -6.517 3 CH4,gas 3.97 -7.29 -11.26 -2.815 0.15361E+05 -10.259 4 H2,gas 9.42 1.76 -7.66 -4.376 0.10449E+05 -6.659 5 H2S,gas -6.90 -16.39 -9.48 -4.741 0.12935E+05 -8.481 6 S2,gas -6.24 -36.29 -30.05 -4.624 0.41003E+05 -29.054 7 CO,gas 5.11 -12.57 -17.68 -5.441 0.24125E+05 -16.683 8 SO3,gas 24.88 -23.42 -48.30 -12.075 0.65895E+05 -47.300 9 O2,gas 66.26 -3.52 -69.78 -46.518 0.95196E+05 -68.777 10 SO2,gas 4.15 -21.66 -25.81 -6.884 0.35218E+05 -24.814 11 HCl,gas 7.30 -13.25 -20.56 -10.279 0.28046E+05 -20.557 19 ankerite -0.28 -4.86 -4.58 -0.764 0.62517E+04 22 aragonite 2.03 -0.41 -2.44 -0.813 0.33281E+04 23 brucite 16.44 13.96 -2.48 -0.496 0.33851E+04 24 calcite 1.87 -0.41 -2.28 -0.760 0.31108E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.26 -2.26 -0.754 0.30842E+04 31 cristobalite -3.11 -5.26 -2.15 -0.717 0.29353E+04 35 diopside 21.68 17.35 -4.33 -0.433 0.59071E+04 37 dolomite,ordered 3.05 -0.78 -3.83 -0.639 0.52275E+04 46 greenalite 22.57 19.12 -3.46 -0.288 0.47139E+04 55 magnesite 2.40 -0.37 -2.77 -0.925 0.37849E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10356E+04 59 magnesioferrite 36.36 31.96 -4.41 -0.360 0.60102E+04 70 pyrrhotite -3.74 -6.51 -2.76 -0.921 0.37677E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.89 -0.696 0.25824E+04 72 quartz -3.75 -5.26 -1.51 -0.505 0.20650E+04 77 siderite -1.76 -4.45 -2.69 -0.897 0.36726E+04 81 talc 23.39 20.82 -2.58 -0.152 0.35146E+04 85 tridymite -3.25 -5.26 -2.01 -0.669 0.27389E+04 88 troilite-low -4.00 -6.51 -2.50 -0.834 0.34116E+04 92 wollastonite 13.43 8.66 -4.77 -0.955 0.65144E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.26 -1.75 -0.583 0.23842E+04 100 gypsum -4.58 -9.51 -4.92 -1.231 0.67176E+04 105 dolomite,disordered 4.07 -0.78 -4.85 -0.809 0.66188E+04 106 ferrous-oxide 13.53 9.88 -3.65 -0.914 0.49852E+04 110 silica-amorphous -2.46 -5.26 -2.80 -0.934 0.38208E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0150000 g New total amount of reactant added: 0.0160000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0160000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2701031E-03 Osmotic coef. = 0.9913 True ionic strength = .2855499E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.42725E-09 -9.3693 0.41170E-09 -9.3854 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13798E-03 -3.8602 0.13294E-03 -3.8763 0.96346E+00 -0.0162 4 SO4-- 0.23520E-04 -4.6286 0.21388E-04 -4.6698 0.90935E+00 -0.0413 5 HCO3- 0.11584E-04 -4.9361 0.11161E-04 -4.9523 0.96348E+00 -0.0162 6 HS- 0.10402E-06 -6.9829 0.10022E-06 -6.9990 0.96346E+00 -0.0162 7 H4SiO4 0.52169E-05 -5.2826 0.52169E-05 -5.2826 0.10000E+01 0.0000 8 Ca++ 0.16094E-04 -4.7933 0.14634E-04 -4.8346 0.90925E+00 -0.0413 9 Mg++ 0.17374E-04 -4.7601 0.15796E-04 -4.8014 0.90920E+00 -0.0413 10 Fe++ 0.14221E-08 -8.8471 0.12930E-08 -8.8884 0.90921E+00 -0.0413 11 Na+ 0.16011E-03 -3.7956 0.15426E-03 -3.8117 0.96346E+00 -0.0162 12 HSiO3- 0.18986E-05 -5.7216 0.18292E-05 -5.7377 0.96346E+00 -0.0162 13 Ca(HSiO3)+ 0.28370E-09 -9.5471 0.27334E-09 -9.5633 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.54457E-09 -9.2639 0.52468E-09 -9.2801 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.19071E-07 -7.7196 0.19071E-07 -7.7196 0.10000E+01 0.0000 16 CH4,aq 0.67248E-13 -13.1723 0.67243E-13 -13.1724 0.99994E+00 0.0000 21 CO,aq 0.19991E-19 -19.6992 0.19991E-19 -19.6992 0.10000E+01 0.0000 22 CO2,aq 0.10066E-07 -7.9972 0.10065E-07 -7.9972 0.99994E+00 0.0000 23 CO3-2 0.14129E-05 -5.8499 0.12848E-05 -5.8912 0.90932E+00 -0.0413 24 CaCO3,aq 0.39811E-07 -7.4000 0.39811E-07 -7.4000 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18838E-08 -8.7250 0.18150E-08 -8.7411 0.96348E+00 -0.0162 26 CaCl+ 0.10280E-08 -8.9880 0.99047E-09 -9.0042 0.96348E+00 -0.0162 27 CaCl2,aq 0.58393E-13 -13.2336 0.58393E-13 -13.2336 0.10000E+01 0.0000 28 CaOH+ 0.54045E-08 -8.2672 0.52071E-08 -8.2834 0.96348E+00 -0.0162 29 CaSO4,aq 0.40283E-07 -7.3949 0.40283E-07 -7.3949 0.10000E+01 0.0000 30 HCl,aq 0.10735E-13 -13.9692 0.10735E-13 -13.9692 0.10000E+01 0.0000 35 FeCl+ 0.12310E-12 -12.9098 0.11860E-12 -12.9259 0.96348E+00 -0.0162 38 FeO,aq 0.30117E-10 -10.5212 0.30117E-10 -10.5212 0.10000E+01 0.0000 39 FeOH+ 0.15861E-08 -8.7997 0.15282E-08 -8.8158 0.96348E+00 -0.0162 40 HFeO2- 0.12064E-09 -9.9185 0.11624E-09 -9.9347 0.96346E+00 -0.0162 41 FeO+ 0.15342E-14 -14.8141 0.14782E-14 -14.8303 0.96348E+00 -0.0162 43 FeO2- 0.95989E-12 -12.0178 0.92482E-12 -12.0339 0.96346E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17215E-09 -9.7641 0.17214E-09 -9.7641 0.99994E+00 0.0000 46 MgCO3,aq 0.19274E-07 -7.7150 0.19274E-07 -7.7150 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19826E-08 -8.7028 0.19102E-08 -8.7189 0.96348E+00 -0.0162 48 MgCl+ 0.15937E-08 -8.7976 0.15355E-08 -8.8137 0.96348E+00 -0.0162 49 MgOH+ 0.82595E-07 -7.0830 0.79578E-07 -7.0992 0.96348E+00 -0.0162 50 NaCl,aq 0.34177E-08 -8.4663 0.34177E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.23498E-08 -8.6290 0.23498E-08 -8.6290 0.10000E+01 0.0000 53 OH- 0.25710E-04 -4.5899 0.24770E-04 -4.6061 0.96345E+00 -0.0162 56 H2S,aq 0.39925E-09 -9.3988 0.39922E-09 -9.3988 0.99994E+00 0.0000 57 S2-2 0.92715E-17 -17.0328 0.84308E-17 -17.0741 0.90932E+00 -0.0413 63 SO3-2 0.12387E-14 -14.9070 0.11266E-14 -14.9482 0.90951E+00 -0.0412 64 HSO3- 0.76320E-17 -17.1174 0.73532E-17 -17.1335 0.96346E+00 -0.0162 65 HSO4- 0.86419E-12 -12.0634 0.83264E-12 -12.0795 0.96349E+00 -0.0162 67 S2O3-2 0.57893E-16 -16.2374 0.52644E-16 -16.2787 0.90932E+00 -0.0413 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4272506E-09 -.2918180E-04 -.2941316E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999866E+06 0.0000 3 Cl- 0.1379846E-03 0.1379906E-03 0.4892125E+01 5.5091 4 SO4-- 0.2352003E-04 0.2356028E-04 0.2263212E+01 14.1010 5 HCO3- 0.1158429E-04 0.1307018E-04 0.7974968E+00 4.4331 6 HS- 0.1040221E-06 0.1044641E-06 0.3454798E-02 2.3864 7 H4SiO4 0.5216908E-05 0.7135412E-05 0.6858151E+00 -5.2826 8 Ca++ 0.1609443E-04 0.1618313E-04 0.6485799E+00 13.9362 9 Mg++ 0.1737390E-04 0.1747989E-04 0.4249662E+00 13.9694 10 Fe++ 0.1422130E-08 0.3161578E-08 0.1765626E-03 9.8824 11 Na+ 0.1601104E-03 0.1601353E-03 0.3681435E+01 5.5737 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3887816E-03 -.2918139E-04 -.3596002E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550749E+02 0.7018238E-04 0.0000000E+00 3 Cl- 0.1379887E-03 0.1379887E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2584016E-04 0.2355994E-04 0.2280219E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2110194E-06 0.1044627E-06 -.3154821E-06 0.0000000E+00 7 H4SiO4 0.1169108E-03 0.7135312E-05 0.1097755E-03 0.0000000E+00 8 Ca++ 0.1618290E-04 0.1618290E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1821429E-03 0.1747965E-04 0.1646632E-03 0.0000000E+00 10 Fe++ 0.1726254E-04 0.3161534E-08 0.1725938E-04 0.0000000E+00 11 Na+ 0.1601330E-03 0.1601330E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2033E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0160000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.8139E-05 -5.089 0.1300E-02 -2.886 7.817 0.2463E-03 lizardite 0.5489E-04 -4.261 0.1521E-01 -1.818 91.47 0.5843E-02 pyrite 0.9824E-06 -6.008 0.1179E-03 -3.929 0.7089 0.2352E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.016627 g Volume = 0.006113 cm3 Porosity: 99.3926% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0160000 g log = -1.7959 Original solution: 999.9992902 g Original solution / Rock added: 62499.96 (Water/Rock Ratio), log = 4.7959 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9905E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9533E-05 1.0005 0.2987E-06 0.2986E-06 CH4,gas 0.1795E-08 1.0008 0.5627E-10 0.5623E-10 H2,gas 0.7076E-05 1.0000 0.2216E-06 0.2216E-06 H2S,gas 0.1057E-06 0.9998 0.3310E-08 0.3311E-08 S2,gas 0.2774E-27 1.0000 0.8689E-29 0.8689E-29 CO,gas 0.6572E-15 1.0000 0.2058E-16 0.2058E-16 SO3,gas 0.1540E-45 1.0000 0.4824E-47 0.4824E-47 O2,gas 0.9464E-02 1.0000 0.2964E-03 0.2964E-03 SO2,gas 0.4760E-23 1.0000 0.1491E-24 0.1491E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.34 -7.52 -2.508 0.10266E+05 -6.525 3 CH4,gas 3.97 -7.28 -11.25 -2.812 0.15348E+05 -10.250 4 H2,gas 9.42 1.76 -7.65 -4.374 0.10443E+05 -6.654 5 H2S,gas -6.90 -16.38 -9.48 -4.740 0.12934E+05 -8.480 6 S2,gas -6.24 -36.30 -30.06 -4.625 0.41012E+05 -29.061 7 CO,gas 5.11 -12.57 -17.69 -5.442 0.24129E+05 -16.687 8 SO3,gas 24.88 -23.44 -48.32 -12.079 0.65918E+05 -47.317 9 O2,gas 66.26 -3.53 -69.79 -46.524 0.95208E+05 -68.786 10 SO2,gas 4.15 -21.68 -25.83 -6.887 0.35235E+05 -24.827 11 HCl,gas 7.30 -13.26 -20.56 -10.282 0.28056E+05 -20.564 19 ankerite -0.28 -4.86 -4.58 -0.763 0.62470E+04 22 aragonite 2.03 -0.40 -2.43 -0.810 0.33155E+04 23 brucite 16.44 13.97 -2.47 -0.494 0.33667E+04 24 calcite 1.87 -0.40 -2.27 -0.757 0.30982E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.28 -2.28 -0.760 0.31117E+04 31 cristobalite -3.11 -5.28 -2.17 -0.724 0.29629E+04 35 diopside 21.68 17.34 -4.34 -0.434 0.59202E+04 37 dolomite,ordered 3.05 -0.77 -3.82 -0.636 0.52075E+04 46 greenalite 22.57 19.08 -3.49 -0.291 0.47599E+04 55 magnesite 2.40 -0.37 -2.77 -0.923 0.37775E+04 56 magnetite 28.64 27.88 -0.76 -0.062 0.10326E+04 59 magnesioferrite 36.36 31.97 -4.39 -0.359 0.59918E+04 70 pyrrhotite -3.74 -6.50 -2.76 -0.919 0.37631E+04 71 pyrrhotiteFe0.875 -6.07 -7.96 -1.89 -0.695 0.25790E+04 72 quartz -3.75 -5.28 -1.53 -0.511 0.20925E+04 77 siderite -1.76 -4.46 -2.70 -0.899 0.36805E+04 81 talc 23.39 20.78 -2.62 -0.154 0.35697E+04 85 tridymite -3.25 -5.28 -2.03 -0.676 0.27664E+04 88 troilite-low -4.00 -6.50 -2.50 -0.832 0.34070E+04 92 wollastonite 13.43 8.65 -4.78 -0.956 0.65184E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.28 -1.77 -0.589 0.24117E+04 100 gypsum -4.58 -9.50 -4.92 -1.231 0.67167E+04 105 dolomite,disordered 4.07 -0.77 -4.84 -0.806 0.65987E+04 106 ferrous-oxide 13.53 9.88 -3.65 -0.913 0.49822E+04 110 silica-amorphous -2.46 -5.28 -2.82 -0.940 0.38483E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0160000 g New total amount of reactant added: 0.0170000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0170000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2700190E-03 Osmotic coef. = 0.9913 True ionic strength = .2856818E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.42014E-09 -9.3766 0.40484E-09 -9.3927 0.96360E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96346E+00 -0.0162 4 SO4-- 0.23398E-04 -4.6308 0.21277E-04 -4.6721 0.90933E+00 -0.0413 5 HCO3- 0.11562E-04 -4.9370 0.11140E-04 -4.9531 0.96347E+00 -0.0162 6 HS- 0.10606E-06 -6.9745 0.10218E-06 -6.9906 0.96346E+00 -0.0162 7 H4SiO4 0.49738E-05 -5.3033 0.49738E-05 -5.3033 0.10000E+01 0.0000 8 Ca++ 0.16200E-04 -4.7905 0.14730E-04 -4.8318 0.90923E+00 -0.0413 9 Mg++ 0.17344E-04 -4.7609 0.15768E-04 -4.8022 0.90918E+00 -0.0413 10 Fe++ 0.13823E-08 -8.8594 0.12568E-08 -8.9007 0.90919E+00 -0.0413 11 Na+ 0.16011E-03 -3.7956 0.15426E-03 -3.8117 0.96345E+00 -0.0162 12 HSiO3- 0.18408E-05 -5.7350 0.17735E-05 -5.7512 0.96346E+00 -0.0162 13 Ca(HSiO3)+ 0.27686E-09 -9.5577 0.26675E-09 -9.5739 0.96348E+00 -0.0162 14 Mg(HSiO3)+ 0.52705E-09 -9.2781 0.50780E-09 -9.2943 0.96348E+00 -0.0162 15 NaHSiO3,aq 0.18491E-07 -7.7330 0.18491E-07 -7.7330 0.10000E+01 0.0000 16 CH4,aq 0.68790E-13 -13.1625 0.68786E-13 -13.1625 0.99994E+00 0.0000 21 CO,aq 0.19825E-19 -19.7028 0.19825E-19 -19.7028 0.10000E+01 0.0000 22 CO2,aq 0.98792E-08 -8.0053 0.98786E-08 -8.0053 0.99994E+00 0.0000 23 CO3-2 0.14341E-05 -5.8434 0.13040E-05 -5.8847 0.90931E+00 -0.0413 24 CaCO3,aq 0.40672E-07 -7.3907 0.40672E-07 -7.3907 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.18926E-08 -8.7229 0.18235E-08 -8.7391 0.96348E+00 -0.0162 26 CaCl+ 0.10348E-08 -8.9852 0.99698E-09 -9.0013 0.96348E+00 -0.0162 27 CaCl2,aq 0.58777E-13 -13.2308 0.58777E-13 -13.2308 0.10000E+01 0.0000 28 CaOH+ 0.55321E-08 -8.2571 0.53300E-08 -8.2733 0.96348E+00 -0.0162 29 CaSO4,aq 0.40337E-07 -7.3943 0.40337E-07 -7.3943 0.10000E+01 0.0000 30 HCl,aq 0.10556E-13 -13.9765 0.10556E-13 -13.9765 0.10000E+01 0.0000 35 FeCl+ 0.11965E-12 -12.9221 0.11528E-12 -12.9382 0.96348E+00 -0.0162 38 FeO,aq 0.30273E-10 -10.5189 0.30273E-10 -10.5189 0.10000E+01 0.0000 39 FeOH+ 0.15678E-08 -8.8047 0.15105E-08 -8.8209 0.96348E+00 -0.0162 40 HFeO2- 0.12332E-09 -9.9090 0.11882E-09 -9.9251 0.96346E+00 -0.0162 41 FeO+ 0.15087E-14 -14.8214 0.14536E-14 -14.8376 0.96348E+00 -0.0162 43 FeO2- 0.97615E-12 -12.0105 0.94048E-12 -12.0267 0.96346E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17394E-09 -9.7596 0.17393E-09 -9.7596 0.99994E+00 0.0000 46 MgCO3,aq 0.19529E-07 -7.7093 0.19529E-07 -7.7093 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19754E-08 -8.7044 0.19032E-08 -8.7205 0.96348E+00 -0.0162 48 MgCl+ 0.15909E-08 -8.7983 0.15328E-08 -8.8145 0.96348E+00 -0.0162 49 MgOH+ 0.83846E-07 -7.0765 0.80783E-07 -7.0927 0.96348E+00 -0.0162 50 NaCl,aq 0.34178E-08 -8.4663 0.34178E-08 -8.4663 0.10000E+01 0.0000 51 NaOH,aq 0.23897E-08 -8.6217 0.23897E-08 -8.6217 0.10000E+01 0.0000 53 OH- 0.26145E-04 -4.5826 0.25190E-04 -4.5988 0.96345E+00 -0.0162 56 H2S,aq 0.40028E-09 -9.3976 0.40026E-09 -9.3977 0.99994E+00 0.0000 57 S2-2 0.95389E-17 -17.0205 0.86737E-17 -17.0618 0.90931E+00 -0.0413 63 SO3-2 0.12451E-14 -14.9048 0.11324E-14 -14.9460 0.90950E+00 -0.0412 64 HSO3- 0.75436E-17 -17.1224 0.72679E-17 -17.1386 0.96346E+00 -0.0162 65 HSO4- 0.84538E-12 -12.0729 0.81452E-12 -12.0891 0.96349E+00 -0.0162 67 S2O3-2 0.57742E-16 -16.2385 0.52505E-16 -16.2798 0.90931E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4201386E-09 -.2958271E-04 -.2981725E-01 0.0000 2 H2O 0.1000000E+01 0.5550827E+02 0.9999867E+06 0.0000 3 Cl- 0.1379855E-03 0.1379916E-03 0.4892158E+01 5.5164 4 SO4-- 0.2339812E-04 0.2343841E-04 0.2251505E+01 14.1133 5 HCO3- 0.1156216E-04 0.1307019E-04 0.7974969E+00 4.4396 6 HS- 0.1060578E-06 0.1065013E-06 0.3522171E-02 2.4021 7 H4SiO4 0.4973768E-05 0.6833838E-05 0.6568295E+00 -5.3033 8 Ca++ 0.1620038E-04 0.1629012E-04 0.6528680E+00 13.9536 9 Mg++ 0.1734361E-04 0.1745108E-04 0.4242658E+00 13.9832 10 Fe++ 0.1382323E-08 0.3106307E-08 0.1734759E-03 9.8847 11 Na+ 0.1601149E-03 0.1601392E-03 0.3681525E+01 5.5810 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4138955E-03 -.2958229E-04 -.3843132E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550749E+02 0.7493797E-04 0.0000000E+00 3 Cl- 0.1379896E-03 0.1379896E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2586114E-04 0.2343808E-04 0.2423066E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2242081E-06 0.1064998E-06 -.3307079E-06 0.0000000E+00 7 H4SiO4 0.1242177E-03 0.6833741E-05 0.1173840E-03 0.0000000E+00 8 Ca++ 0.1628989E-04 0.1628989E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1935268E-03 0.1745083E-04 0.1760760E-03 0.0000000E+00 10 Fe++ 0.1834145E-04 0.3106263E-08 0.1833835E-04 0.0000000E+00 11 Na+ 0.1601369E-03 0.1601369E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6776E-20 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0170000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.8646E-05 -5.063 0.1381E-02 -2.860 7.770 0.2617E-03 lizardite 0.5869E-04 -4.231 0.1626E-01 -1.789 91.52 0.6248E-02 pyrite 0.1046E-05 -5.980 0.1255E-03 -3.901 0.7063 0.2504E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.017770 g Volume = 0.006535 cm3 Porosity: 99.3509% V(tot) - V(min): 0.10003E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0170000 g log = -1.7696 Original solution: 999.9992902 g Original solution / Rock added: 58823.49 (Water/Rock Ratio), log = 4.7696 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9907E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9358E-05 1.0005 0.2932E-06 0.2930E-06 CH4,gas 0.1837E-08 1.0008 0.5756E-10 0.5752E-10 H2,gas 0.7151E-05 1.0000 0.2239E-06 0.2239E-06 H2S,gas 0.1060E-06 0.9998 0.3319E-08 0.3320E-08 S2,gas 0.2732E-27 1.0000 0.8555E-29 0.8555E-29 CO,gas 0.6518E-15 1.0000 0.2041E-16 0.2041E-16 SO3,gas 0.1482E-45 1.0000 0.4640E-47 0.4640E-47 O2,gas 0.9272E-02 1.0000 0.2903E-03 0.2903E-03 SO2,gas 0.4627E-23 1.0000 0.1449E-24 0.1449E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.35 -7.53 -2.511 0.10277E+05 -6.533 3 CH4,gas 3.97 -7.27 -11.24 -2.810 0.15334E+05 -10.240 4 H2,gas 9.42 1.77 -7.65 -4.371 0.10437E+05 -6.650 5 H2S,gas -6.90 -16.38 -9.48 -4.740 0.12932E+05 -8.479 6 S2,gas -6.24 -36.30 -30.07 -4.626 0.41021E+05 -29.068 7 CO,gas 5.11 -12.58 -17.69 -5.443 0.24134E+05 -16.690 8 SO3,gas 24.88 -23.46 -48.33 -12.083 0.65941E+05 -47.333 9 O2,gas 66.26 -3.54 -69.80 -46.530 0.95220E+05 -68.795 10 SO2,gas 4.15 -21.69 -25.84 -6.890 0.35252E+05 -24.839 11 HCl,gas 7.30 -13.27 -20.57 -10.286 0.28066E+05 -20.572 19 ankerite -0.28 -4.85 -4.58 -0.763 0.62423E+04 22 aragonite 2.03 -0.39 -2.42 -0.807 0.33028E+04 23 brucite 16.44 13.98 -2.45 -0.491 0.33479E+04 24 calcite 1.87 -0.39 -2.26 -0.754 0.30855E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.30 -2.30 -0.767 0.31399E+04 31 cristobalite -3.11 -5.30 -2.19 -0.731 0.29911E+04 35 diopside 21.68 17.33 -4.35 -0.435 0.59342E+04 37 dolomite,ordered 3.05 -0.75 -3.80 -0.634 0.51870E+04 46 greenalite 22.57 19.05 -3.52 -0.294 0.48073E+04 55 magnesite 2.40 -0.36 -2.76 -0.921 0.37697E+04 56 magnetite 28.64 27.89 -0.75 -0.062 0.10295E+04 59 magnesioferrite 36.36 31.98 -4.38 -0.357 0.59730E+04 70 pyrrhotite -3.74 -6.50 -2.75 -0.918 0.37585E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.694 0.25755E+04 72 quartz -3.75 -5.30 -1.55 -0.518 0.21208E+04 77 siderite -1.76 -4.46 -2.70 -0.901 0.36885E+04 81 talc 23.39 20.74 -2.66 -0.156 0.36262E+04 85 tridymite -3.25 -5.30 -2.05 -0.683 0.27947E+04 88 troilite-low -4.00 -6.50 -2.49 -0.831 0.34024E+04 92 wollastonite 13.43 8.65 -4.78 -0.956 0.65229E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.30 -1.79 -0.596 0.24400E+04 100 gypsum -4.58 -9.50 -4.92 -1.231 0.67160E+04 105 dolomite,disordered 4.07 -0.75 -4.82 -0.804 0.65783E+04 106 ferrous-oxide 13.53 9.88 -3.65 -0.912 0.49791E+04 110 silica-amorphous -2.46 -5.30 -2.84 -0.947 0.38766E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0170000 g New total amount of reactant added: 0.0180000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0180000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2699495E-03 Osmotic coef. = 0.9913 True ionic strength = .2858357E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.41305E-09 -9.3840 0.39801E-09 -9.4001 0.96359E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96345E+00 -0.0162 4 SO4-- 0.23276E-04 -4.6331 0.21165E-04 -4.6744 0.90931E+00 -0.0413 5 HCO3- 0.11539E-04 -4.9378 0.11118E-04 -4.9540 0.96347E+00 -0.0162 6 HS- 0.10816E-06 -6.9659 0.10421E-06 -6.9821 0.96346E+00 -0.0162 7 H4SiO4 0.47356E-05 -5.3246 0.47356E-05 -5.3246 0.10000E+01 0.0000 8 Ca++ 0.16306E-04 -4.7876 0.14826E-04 -4.8290 0.90921E+00 -0.0413 9 Mg++ 0.17320E-04 -4.7614 0.15747E-04 -4.8028 0.90916E+00 -0.0414 10 Fe++ 0.13431E-08 -8.8719 0.12211E-08 -8.9133 0.90917E+00 -0.0414 11 Na+ 0.16012E-03 -3.7956 0.15427E-03 -3.8117 0.96345E+00 -0.0162 12 HSiO3- 0.17828E-05 -5.7489 0.17176E-05 -5.7651 0.96345E+00 -0.0162 13 Ca(HSiO3)+ 0.26988E-09 -9.5688 0.26003E-09 -9.5850 0.96347E+00 -0.0162 14 Mg(HSiO3)+ 0.50975E-09 -9.2926 0.49113E-09 -9.3088 0.96347E+00 -0.0162 15 NaHSiO3,aq 0.17908E-07 -7.7469 0.17908E-07 -7.7469 0.10000E+01 0.0000 16 CH4,aq 0.70385E-13 -13.1525 0.70380E-13 -13.1525 0.99994E+00 0.0000 21 CO,aq 0.19656E-19 -19.7065 0.19656E-19 -19.7065 0.10000E+01 0.0000 22 CO2,aq 0.96932E-08 -8.0135 0.96926E-08 -8.0136 0.99994E+00 0.0000 23 CO3-2 0.14559E-05 -5.8369 0.13238E-05 -5.8782 0.90929E+00 -0.0413 24 CaCO3,aq 0.41559E-07 -7.3813 0.41559E-07 -7.3813 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19012E-08 -8.7210 0.18317E-08 -8.7371 0.96347E+00 -0.0162 26 CaCl+ 0.10415E-08 -8.9823 0.10035E-08 -8.9985 0.96347E+00 -0.0162 27 CaCl2,aq 0.59160E-13 -13.2280 0.59160E-13 -13.2280 0.10000E+01 0.0000 28 CaOH+ 0.56638E-08 -8.2469 0.54569E-08 -8.2631 0.96347E+00 -0.0162 29 CaSO4,aq 0.40388E-07 -7.3938 0.40388E-07 -7.3938 0.10000E+01 0.0000 30 HCl,aq 0.10378E-13 -13.9839 0.10378E-13 -13.9839 0.10000E+01 0.0000 35 FeCl+ 0.11625E-12 -12.9346 0.11200E-12 -12.9508 0.96347E+00 -0.0162 38 FeO,aq 0.30432E-10 -10.5167 0.30432E-10 -10.5167 0.10000E+01 0.0000 39 FeOH+ 0.15494E-08 -8.8098 0.14928E-08 -8.8260 0.96347E+00 -0.0162 40 HFeO2- 0.12610E-09 -9.8993 0.12149E-09 -9.9155 0.96345E+00 -0.0162 41 FeO+ 0.14832E-14 -14.8288 0.14290E-14 -14.8450 0.96347E+00 -0.0162 43 FeO2- 0.99292E-12 -12.0031 0.95663E-12 -12.0193 0.96345E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17577E-09 -9.7551 0.17576E-09 -9.7551 0.99994E+00 0.0000 46 MgCO3,aq 0.19798E-07 -7.7034 0.19798E-07 -7.7034 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19688E-08 -8.7058 0.18969E-08 -8.7220 0.96347E+00 -0.0162 48 MgCl+ 0.15888E-08 -8.7989 0.15308E-08 -8.8151 0.96347E+00 -0.0162 49 MgOH+ 0.85171E-07 -7.0697 0.82060E-07 -7.0859 0.96347E+00 -0.0162 50 NaCl,aq 0.34179E-08 -8.4662 0.34179E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.24308E-08 -8.6143 0.24308E-08 -8.6143 0.10000E+01 0.0000 53 OH- 0.26595E-04 -4.5752 0.25622E-04 -4.5914 0.96344E+00 -0.0162 56 H2S,aq 0.40133E-09 -9.3965 0.40131E-09 -9.3965 0.99994E+00 0.0000 57 S2-2 0.98180E-17 -17.0080 0.89274E-17 -17.0493 0.90929E+00 -0.0413 63 SO3-2 0.12516E-14 -14.9025 0.11383E-14 -14.9437 0.90948E+00 -0.0412 64 HSO3- 0.74552E-17 -17.1275 0.71827E-17 -17.1437 0.96345E+00 -0.0162 65 HSO4- 0.82676E-12 -12.0826 0.79657E-12 -12.0988 0.96349E+00 -0.0162 67 S2O3-2 0.57592E-16 -16.2396 0.52368E-16 -16.2809 0.90929E+00 -0.0413 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4130452E-09 -.2999798E-04 -.3023582E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999867E+06 0.0000 3 Cl- 0.1379864E-03 0.1379925E-03 0.4892191E+01 5.5238 4 SO4-- 0.2327621E-04 0.2331655E-04 0.2239799E+01 14.1258 5 HCO3- 0.1153941E-04 0.1307019E-04 0.7974971E+00 4.4461 6 HS- 0.1081634E-06 0.1086084E-06 0.3591856E-02 2.4180 7 H4SiO4 0.4735630E-05 0.6537076E-05 0.6283064E+00 -5.3246 8 Ca++ 0.1630629E-04 0.1639712E-04 0.6571560E+00 13.9712 9 Mg++ 0.1732045E-04 0.1742949E-04 0.4237408E+00 13.9974 10 Fe++ 0.1343075E-08 0.3051640E-08 0.1704229E-03 9.8870 11 Na+ 0.1601193E-03 0.1601431E-03 0.3681614E+01 5.5884 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4390093E-03 -.2999755E-04 -.4090118E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550748E+02 0.7969123E-04 0.0000000E+00 3 Cl- 0.1379905E-03 0.1379905E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2588212E-04 0.2331622E-04 0.2565908E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2373968E-06 0.1086068E-06 -.3460037E-06 0.0000000E+00 7 H4SiO4 0.1315246E-03 0.6536982E-05 0.1249877E-03 0.0000000E+00 8 Ca++ 0.1639688E-04 0.1639688E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2049107E-03 0.1742924E-04 0.1874815E-03 0.0000000E+00 10 Fe++ 0.1942036E-04 0.3051596E-08 0.1941731E-04 0.0000000E+00 11 Na+ 0.1601408E-03 0.1601408E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2711E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0180000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.9154E-05 -5.038 0.1462E-02 -2.835 7.729 0.2771E-03 lizardite 0.6249E-04 -4.204 0.1732E-01 -1.762 91.57 0.6653E-02 pyrite 0.1110E-05 -5.955 0.1332E-03 -3.876 0.7041 0.2657E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.018913 g Volume = 0.006957 cm3 Porosity: 99.3093% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0180000 g log = -1.7447 Original solution: 999.9992902 g Original solution / Rock added: 55555.52 (Water/Rock Ratio), log = 4.7447 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9909E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9183E-05 1.0005 0.2877E-06 0.2875E-06 CH4,gas 0.1880E-08 1.0008 0.5889E-10 0.5885E-10 H2,gas 0.7227E-05 1.0000 0.2263E-06 0.2263E-06 H2S,gas 0.1063E-06 0.9998 0.3328E-08 0.3328E-08 S2,gas 0.2690E-27 1.0000 0.8422E-29 0.8422E-29 CO,gas 0.6464E-15 1.0000 0.2024E-16 0.2024E-16 SO3,gas 0.1425E-45 1.0000 0.4461E-47 0.4461E-47 O2,gas 0.9081E-02 1.0000 0.2843E-03 0.2843E-03 SO2,gas 0.4497E-23 1.0000 0.1408E-24 0.1408E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.35 -7.54 -2.514 0.10288E+05 -6.541 3 CH4,gas 3.97 -7.26 -11.23 -2.807 0.15321E+05 -10.230 4 H2,gas 9.42 1.77 -7.65 -4.369 0.10430E+05 -6.645 5 H2S,gas -6.90 -16.38 -9.48 -4.739 0.12931E+05 -8.478 6 S2,gas -6.24 -36.31 -30.07 -4.627 0.41030E+05 -29.075 7 CO,gas 5.11 -12.58 -17.69 -5.444 0.24139E+05 -16.694 8 SO3,gas 24.88 -23.47 -48.35 -12.088 0.65964E+05 -47.351 9 O2,gas 66.26 -3.55 -69.80 -46.536 0.95233E+05 -68.804 10 SO2,gas 4.15 -21.70 -25.85 -6.894 0.35269E+05 -24.851 11 HCl,gas 7.30 -13.28 -20.58 -10.290 0.28076E+05 -20.579 19 ankerite -0.28 -4.85 -4.57 -0.762 0.62377E+04 22 aragonite 2.03 -0.38 -2.41 -0.804 0.32900E+04 23 brucite 16.44 14.00 -2.44 -0.488 0.33285E+04 24 calcite 1.87 -0.38 -2.25 -0.751 0.30728E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.32 -2.32 -0.774 0.31690E+04 31 cristobalite -3.11 -5.32 -2.21 -0.738 0.30202E+04 35 diopside 21.68 17.32 -4.36 -0.436 0.59489E+04 37 dolomite,ordered 3.05 -0.74 -3.79 -0.631 0.51661E+04 46 greenalite 22.57 19.01 -3.56 -0.297 0.48561E+04 55 magnesite 2.40 -0.36 -2.76 -0.919 0.37616E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10264E+04 59 magnesioferrite 36.36 32.00 -4.36 -0.356 0.59536E+04 70 pyrrhotite -3.74 -6.50 -2.75 -0.917 0.37539E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.89 -0.693 0.25720E+04 72 quartz -3.75 -5.32 -1.58 -0.525 0.21498E+04 77 siderite -1.76 -4.47 -2.71 -0.903 0.36967E+04 81 talc 23.39 20.69 -2.70 -0.159 0.36843E+04 85 tridymite -3.25 -5.32 -2.07 -0.690 0.28238E+04 88 troilite-low -4.00 -6.50 -2.49 -0.830 0.33978E+04 92 wollastonite 13.43 8.65 -4.78 -0.957 0.65280E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.32 -1.81 -0.603 0.24691E+04 100 gypsum -4.58 -9.50 -4.92 -1.231 0.67152E+04 105 dolomite,disordered 4.07 -0.74 -4.81 -0.801 0.65574E+04 106 ferrous-oxide 13.53 9.89 -3.65 -0.912 0.49760E+04 110 silica-amorphous -2.46 -5.32 -2.86 -0.954 0.39056E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0180000 g New total amount of reactant added: 0.0190000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0190000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2698951E-03 Osmotic coef. = 0.9913 True ionic strength = .2860126E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.40597E-09 -9.3915 0.39119E-09 -9.4076 0.96359E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96345E+00 -0.0162 4 SO4-- 0.23154E-04 -4.6354 0.21054E-04 -4.6767 0.90929E+00 -0.0413 5 HCO3- 0.11516E-04 -4.9387 0.11095E-04 -4.9549 0.96346E+00 -0.0162 6 HS- 0.11034E-06 -6.9573 0.10631E-06 -6.9734 0.96345E+00 -0.0162 7 H4SiO4 0.45027E-05 -5.3465 0.45027E-05 -5.3465 0.10000E+01 0.0000 8 Ca++ 0.16412E-04 -4.7848 0.14922E-04 -4.8262 0.90919E+00 -0.0413 9 Mg++ 0.17305E-04 -4.7618 0.15732E-04 -4.8032 0.90914E+00 -0.0414 10 Fe++ 0.13044E-08 -8.8846 0.11859E-08 -8.9260 0.90915E+00 -0.0414 11 Na+ 0.16012E-03 -3.7955 0.15427E-03 -3.8117 0.96344E+00 -0.0162 12 HSiO3- 0.17246E-05 -5.7633 0.16616E-05 -5.7795 0.96345E+00 -0.0162 13 Ca(HSiO3)+ 0.26277E-09 -9.5804 0.25317E-09 -9.5966 0.96347E+00 -0.0162 14 Mg(HSiO3)+ 0.49267E-09 -9.3074 0.47467E-09 -9.3236 0.96347E+00 -0.0162 15 NaHSiO3,aq 0.17324E-07 -7.7613 0.17324E-07 -7.7613 0.10000E+01 0.0000 16 CH4,aq 0.72035E-13 -13.1425 0.72030E-13 -13.1425 0.99994E+00 0.0000 21 CO,aq 0.19486E-19 -19.7103 0.19486E-19 -19.7103 0.10000E+01 0.0000 22 CO2,aq 0.95077E-08 -8.0219 0.95071E-08 -8.0219 0.99994E+00 0.0000 23 CO3-2 0.14783E-05 -5.8302 0.13441E-05 -5.8716 0.90927E+00 -0.0413 24 CaCO3,aq 0.42470E-07 -7.3719 0.42470E-07 -7.3719 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19096E-08 -8.7191 0.18398E-08 -8.7352 0.96347E+00 -0.0162 26 CaCl+ 0.10483E-08 -8.9795 0.10100E-08 -8.9957 0.96347E+00 -0.0162 27 CaCl2,aq 0.59543E-13 -13.2252 0.59543E-13 -13.2252 0.10000E+01 0.0000 28 CaOH+ 0.57999E-08 -8.2366 0.55880E-08 -8.2527 0.96347E+00 -0.0162 29 CaSO4,aq 0.40435E-07 -7.3932 0.40435E-07 -7.3932 0.10000E+01 0.0000 30 HCl,aq 0.10200E-13 -13.9914 0.10200E-13 -13.9914 0.10000E+01 0.0000 35 FeCl+ 0.11290E-12 -12.9473 0.10878E-12 -12.9635 0.96347E+00 -0.0162 38 FeO,aq 0.30594E-10 -10.5144 0.30594E-10 -10.5144 0.10000E+01 0.0000 39 FeOH+ 0.15310E-08 -8.8150 0.14750E-08 -8.8312 0.96347E+00 -0.0162 40 HFeO2- 0.12898E-09 -9.8895 0.12427E-09 -9.9056 0.96345E+00 -0.0162 41 FeO+ 0.14578E-14 -14.8363 0.14045E-14 -14.8525 0.96347E+00 -0.0162 43 FeO2- 0.10102E-11 -11.9956 0.97331E-12 -12.0117 0.96345E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17765E-09 -9.7504 0.17764E-09 -9.7505 0.99994E+00 0.0000 46 MgCO3,aq 0.20083E-07 -7.6972 0.20083E-07 -7.6972 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19630E-08 -8.7071 0.18913E-08 -8.7232 0.96347E+00 -0.0162 48 MgCl+ 0.15873E-08 -8.7993 0.15293E-08 -8.8155 0.96347E+00 -0.0162 49 MgOH+ 0.86575E-07 -7.0626 0.83412E-07 -7.0788 0.96347E+00 -0.0162 50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.24732E-08 -8.6067 0.24732E-08 -8.6067 0.10000E+01 0.0000 53 OH- 0.27058E-04 -4.5677 0.26069E-04 -4.5839 0.96344E+00 -0.0162 56 H2S,aq 0.40240E-09 -9.3953 0.40237E-09 -9.3954 0.99994E+00 0.0000 57 S2-2 0.10110E-16 -16.9953 0.91924E-17 -17.0366 0.90927E+00 -0.0413 63 SO3-2 0.12584E-14 -14.9002 0.11444E-14 -14.9414 0.90946E+00 -0.0412 64 HSO3- 0.73668E-17 -17.1327 0.70975E-17 -17.1489 0.96345E+00 -0.0162 65 HSO4- 0.80833E-12 -12.0924 0.77881E-12 -12.1086 0.96348E+00 -0.0162 67 S2O3-2 0.57443E-16 -16.2408 0.52231E-16 -16.2821 0.90927E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4059713E-09 -.3042830E-04 -.3066955E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999867E+06 0.0000 3 Cl- 0.1379874E-03 0.1379934E-03 0.4892224E+01 5.5313 4 SO4-- 0.2315430E-04 0.2319470E-04 0.2228094E+01 14.1386 5 HCO3- 0.1151600E-04 0.1307019E-04 0.7974972E+00 4.4528 6 HS- 0.1103420E-06 0.1107885E-06 0.3663957E-02 2.4342 7 H4SiO4 0.4502664E-05 0.6245355E-05 0.6002679E+00 -5.3465 8 Ca++ 0.1641218E-04 0.1650411E-04 0.6614441E+00 13.9891 9 Mg++ 0.1730475E-04 0.1741546E-04 0.4233997E+00 14.0120 10 Fe++ 0.1304390E-08 0.2997588E-08 0.1674044E-03 9.8893 11 Na+ 0.1601237E-03 0.1601470E-03 0.3681704E+01 5.5959 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4641232E-03 -.3042786E-04 -.4336953E-03 0.0000000E+00 2 H2O 0.5550756E+02 0.5550747E+02 0.8444205E-04 0.0000000E+00 3 Cl- 0.1379914E-03 0.1379914E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2590310E-04 0.2319436E-04 0.2708745E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2505855E-06 0.1107869E-06 -.3613725E-06 0.0000000E+00 7 H4SiO4 0.1388316E-03 0.6245265E-05 0.1325863E-03 0.0000000E+00 8 Ca++ 0.1650387E-04 0.1650387E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2162946E-03 0.1741520E-04 0.1988794E-03 0.0000000E+00 10 Fe++ 0.2049927E-04 0.2997545E-08 0.2049627E-04 0.0000000E+00 11 Na+ 0.1601446E-03 0.1601446E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0190000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.9661E-05 -5.015 0.1543E-02 -2.812 7.694 0.2924E-03 lizardite 0.6629E-04 -4.179 0.1837E-01 -1.736 91.60 0.7057E-02 pyrite 0.1174E-05 -5.930 0.1408E-03 -3.851 0.7022 0.2810E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.020054 g Volume = 0.007378 cm3 Porosity: 99.2678% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0190000 g log = -1.7212 Original solution: 999.9992902 g Original solution / Rock added: 52631.54 (Water/Rock Ratio), log = 4.7212 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9911E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.9009E-05 1.0005 0.2822E-06 0.2820E-06 CH4,gas 0.1924E-08 1.0008 0.6027E-10 0.6023E-10 H2,gas 0.7306E-05 1.0000 0.2287E-06 0.2287E-06 H2S,gas 0.1066E-06 0.9998 0.3336E-08 0.3337E-08 S2,gas 0.2648E-27 1.0000 0.8289E-29 0.8289E-29 CO,gas 0.6409E-15 1.0000 0.2006E-16 0.2006E-16 SO3,gas 0.1370E-45 1.0000 0.4287E-47 0.4287E-47 O2,gas 0.8892E-02 1.0000 0.2783E-03 0.2783E-03 SO2,gas 0.4368E-23 1.0000 0.1367E-24 0.1367E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.36 -7.55 -2.517 0.10300E+05 -6.550 3 CH4,gas 3.97 -7.25 -11.22 -2.805 0.15307E+05 -10.220 4 H2,gas 9.42 1.78 -7.64 -4.366 0.10424E+05 -6.641 5 H2S,gas -6.90 -16.38 -9.48 -4.738 0.12929E+05 -8.477 6 S2,gas -6.24 -36.32 -30.08 -4.628 0.41040E+05 -29.082 7 CO,gas 5.11 -12.58 -17.70 -5.445 0.24145E+05 -16.698 8 SO3,gas 24.88 -23.49 -48.37 -12.092 0.65988E+05 -47.368 9 O2,gas 66.26 -3.56 -69.81 -46.542 0.95245E+05 -68.813 10 SO2,gas 4.15 -21.71 -25.86 -6.897 0.35286E+05 -24.864 11 HCl,gas 7.30 -13.28 -20.59 -10.293 0.28086E+05 -20.587 19 ankerite -0.28 -4.85 -4.57 -0.761 0.62331E+04 22 aragonite 2.03 -0.37 -2.40 -0.801 0.32772E+04 23 brucite 16.44 14.01 -2.43 -0.485 0.33086E+04 24 calcite 1.87 -0.37 -2.24 -0.748 0.30599E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.35 -2.34 -0.782 0.31989E+04 31 cristobalite -3.11 -5.35 -2.24 -0.745 0.30501E+04 35 diopside 21.68 17.31 -4.37 -0.437 0.59645E+04 37 dolomite,ordered 3.05 -0.72 -3.77 -0.629 0.51448E+04 46 greenalite 22.57 18.97 -3.60 -0.300 0.49064E+04 55 magnesite 2.40 -0.35 -2.75 -0.917 0.37531E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10232E+04 59 magnesioferrite 36.36 32.01 -4.35 -0.355 0.59337E+04 70 pyrrhotite -3.74 -6.49 -2.75 -0.916 0.37491E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.88 -0.692 0.25685E+04 72 quartz -3.75 -5.35 -1.60 -0.533 0.21797E+04 77 siderite -1.76 -4.47 -2.72 -0.905 0.37050E+04 81 talc 23.39 20.65 -2.74 -0.161 0.37441E+04 85 tridymite -3.25 -5.35 -2.09 -0.697 0.28536E+04 88 troilite-low -4.00 -6.49 -2.49 -0.829 0.33931E+04 92 wollastonite 13.43 8.64 -4.79 -0.958 0.65335E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.35 -1.83 -0.611 0.24990E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67145E+04 105 dolomite,disordered 4.07 -0.72 -4.79 -0.798 0.65360E+04 106 ferrous-oxide 13.53 9.89 -3.65 -0.911 0.49729E+04 110 silica-amorphous -2.46 -5.35 -2.88 -0.962 0.39355E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0190000 g New total amount of reactant added: 0.0200000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0200000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2698566E-03 Osmotic coef. = 0.9913 True ionic strength = .2862136E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.39892E-09 -9.3991 0.38439E-09 -9.4152 0.96358E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96344E+00 -0.0162 4 SO4-- 0.23032E-04 -4.6377 0.20943E-04 -4.6790 0.90927E+00 -0.0413 5 HCO3- 0.11492E-04 -4.9396 0.11072E-04 -4.9558 0.96346E+00 -0.0162 6 HS- 0.11260E-06 -6.9485 0.10848E-06 -6.9646 0.96344E+00 -0.0162 7 H4SiO4 0.42750E-05 -5.3691 0.42750E-05 -5.3691 0.10000E+01 0.0000 8 Ca++ 0.16518E-04 -4.7820 0.15018E-04 -4.8234 0.90917E+00 -0.0414 9 Mg++ 0.17297E-04 -4.7620 0.15725E-04 -4.8034 0.90912E+00 -0.0414 10 Fe++ 0.12663E-08 -8.8975 0.11512E-08 -8.9388 0.90913E+00 -0.0414 11 Na+ 0.16013E-03 -3.7955 0.15427E-03 -3.8117 0.96344E+00 -0.0162 12 HSiO3- 0.16664E-05 -5.7782 0.16055E-05 -5.7944 0.96344E+00 -0.0162 13 Ca(HSiO3)+ 0.25553E-09 -9.5926 0.24620E-09 -9.6087 0.96346E+00 -0.0162 14 Mg(HSiO3)+ 0.47581E-09 -9.3226 0.45842E-09 -9.3387 0.96346E+00 -0.0162 15 NaHSiO3,aq 0.16740E-07 -7.7762 0.16740E-07 -7.7762 0.10000E+01 0.0000 16 CH4,aq 0.73743E-13 -13.1323 0.73738E-13 -13.1323 0.99994E+00 0.0000 21 CO,aq 0.19314E-19 -19.7141 0.19314E-19 -19.7141 0.10000E+01 0.0000 22 CO2,aq 0.93229E-08 -8.0304 0.93223E-08 -8.0305 0.99994E+00 0.0000 23 CO3-2 0.15013E-05 -5.8235 0.13650E-05 -5.8649 0.90924E+00 -0.0413 24 CaCO3,aq 0.43408E-07 -7.3624 0.43408E-07 -7.3624 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19178E-08 -8.7172 0.18478E-08 -8.7334 0.96346E+00 -0.0162 26 CaCl+ 0.10550E-08 -8.9767 0.10165E-08 -8.9929 0.96346E+00 -0.0162 27 CaCl2,aq 0.59926E-13 -13.2224 0.59926E-13 -13.2224 0.10000E+01 0.0000 28 CaOH+ 0.59404E-08 -8.2262 0.57234E-08 -8.2423 0.96346E+00 -0.0162 29 CaSO4,aq 0.40480E-07 -7.3928 0.40480E-07 -7.3928 0.10000E+01 0.0000 30 HCl,aq 0.10023E-13 -13.9990 0.10023E-13 -13.9990 0.10000E+01 0.0000 35 FeCl+ 0.10960E-12 -12.9602 0.10559E-12 -12.9764 0.96346E+00 -0.0162 38 FeO,aq 0.30759E-10 -10.5120 0.30759E-10 -10.5120 0.10000E+01 0.0000 39 FeOH+ 0.15125E-08 -8.8203 0.14572E-08 -8.8365 0.96346E+00 -0.0162 40 HFeO2- 0.13197E-09 -9.8795 0.12715E-09 -9.8957 0.96344E+00 -0.0162 41 FeO+ 0.14325E-14 -14.8439 0.13801E-14 -14.8601 0.96346E+00 -0.0162 43 FeO2- 0.10281E-11 -11.9880 0.99052E-12 -12.0041 0.96344E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.17957E-09 -9.7458 0.17956E-09 -9.7458 0.99994E+00 0.0000 46 MgCO3,aq 0.20386E-07 -7.6907 0.20386E-07 -7.6907 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19579E-08 -8.7082 0.18864E-08 -8.7244 0.96346E+00 -0.0162 48 MgCl+ 0.15866E-08 -8.7995 0.15286E-08 -8.8157 0.96346E+00 -0.0162 49 MgOH+ 0.88065E-07 -7.0552 0.84847E-07 -7.0714 0.96346E+00 -0.0162 50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.25170E-08 -8.5991 0.25170E-08 -8.5991 0.10000E+01 0.0000 53 OH- 0.27537E-04 -4.5601 0.26530E-04 -4.5763 0.96343E+00 -0.0162 56 H2S,aq 0.40348E-09 -9.3942 0.40346E-09 -9.3942 0.99994E+00 0.0000 57 S2-2 0.10415E-16 -16.9824 0.94693E-17 -17.0237 0.90924E+00 -0.0413 63 SO3-2 0.12653E-14 -14.8978 0.11507E-14 -14.9390 0.90943E+00 -0.0412 64 HSO3- 0.72784E-17 -17.1380 0.70123E-17 -17.1541 0.96344E+00 -0.0162 65 HSO4- 0.79008E-12 -12.1023 0.76122E-12 -12.1185 0.96347E+00 -0.0162 67 S2O3-2 0.57295E-16 -16.2419 0.52095E-16 -16.2832 0.90924E+00 -0.0413 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3989182E-09 -.3087438E-04 -.3111916E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000 3 Cl- 0.1379883E-03 0.1379943E-03 0.4892257E+01 5.5389 4 SO4-- 0.2303241E-04 0.2307285E-04 0.2216389E+01 14.1515 5 HCO3- 0.1149191E-04 0.1307019E-04 0.7974973E+00 4.4595 6 HS- 0.1125970E-06 0.1130451E-06 0.3738586E-02 2.4506 7 H4SiO4 0.4275043E-05 0.5958916E-05 0.5727370E+00 -5.3691 8 Ca++ 0.1651805E-04 0.1661110E-04 0.6657322E+00 14.0071 9 Mg++ 0.1729687E-04 0.1740935E-04 0.4232512E+00 14.0270 10 Fe++ 0.1266275E-08 0.2944165E-08 0.1644209E-03 9.8916 11 Na+ 0.1601282E-03 0.1601509E-03 0.3681794E+01 5.6035 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4892370E-03 -.3087392E-04 -.4583631E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550747E+02 0.8919030E-04 0.0000000E+00 3 Cl- 0.1379923E-03 0.1379923E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2592409E-04 0.2307251E-04 0.2851577E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2637743E-06 0.1130435E-06 -.3768177E-06 0.0000000E+00 7 H4SiO4 0.1461385E-03 0.5958828E-05 0.1401797E-03 0.0000000E+00 8 Ca++ 0.1661086E-04 0.1661086E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2276786E-03 0.1740909E-04 0.2102695E-03 0.0000000E+00 10 Fe++ 0.2157818E-04 0.2944122E-08 0.2157523E-04 0.0000000E+00 11 Na+ 0.1601485E-03 0.1601485E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4743E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0200000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1017E-04 -4.993 0.1624E-02 -2.789 7.662 0.3078E-03 lizardite 0.7009E-04 -4.154 0.1942E-01 -1.712 91.64 0.7462E-02 pyrite 0.1237E-05 -5.907 0.1485E-03 -3.828 0.7005 0.2962E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.021195 g Volume = 0.007799 cm3 Porosity: 99.2263% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0200000 g log = -1.6990 Original solution: 999.9992902 g Original solution / Rock added: 49999.96 (Water/Rock Ratio), log = 4.6990 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9913E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8836E-05 1.0005 0.2767E-06 0.2765E-06 CH4,gas 0.1970E-08 1.0008 0.6170E-10 0.6166E-10 H2,gas 0.7386E-05 1.0000 0.2312E-06 0.2312E-06 H2S,gas 0.1069E-06 0.9998 0.3345E-08 0.3346E-08 S2,gas 0.2606E-27 1.0000 0.8156E-29 0.8156E-29 CO,gas 0.6354E-15 1.0000 0.1989E-16 0.1989E-16 SO3,gas 0.1316E-45 1.0000 0.4117E-47 0.4117E-47 O2,gas 0.8704E-02 1.0000 0.2724E-03 0.2724E-03 SO2,gas 0.4241E-23 1.0000 0.1327E-24 0.1327E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.37 -7.56 -2.519 0.10311E+05 -6.558 3 CH4,gas 3.97 -7.24 -11.21 -2.802 0.15293E+05 -10.210 4 H2,gas 9.42 1.78 -7.64 -4.363 0.10418E+05 -6.636 5 H2S,gas -6.90 -16.38 -9.48 -4.738 0.12927E+05 -8.476 6 S2,gas -6.24 -36.32 -30.09 -4.629 0.41049E+05 -29.089 7 CO,gas 5.11 -12.59 -17.70 -5.447 0.24150E+05 -16.701 8 SO3,gas 24.88 -23.51 -48.39 -12.096 0.66011E+05 -47.385 9 O2,gas 66.26 -3.56 -69.82 -46.548 0.95258E+05 -68.823 10 SO2,gas 4.15 -21.73 -25.88 -6.901 0.35304E+05 -24.877 11 HCl,gas 7.30 -13.29 -20.59 -10.297 0.28096E+05 -20.594 19 ankerite -0.28 -4.84 -4.57 -0.761 0.62286E+04 22 aragonite 2.03 -0.36 -2.39 -0.798 0.32642E+04 23 brucite 16.44 14.03 -2.41 -0.482 0.32881E+04 24 calcite 1.87 -0.36 -2.23 -0.744 0.30470E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.37 -2.37 -0.789 0.32296E+04 31 cristobalite -3.11 -5.37 -2.26 -0.753 0.30808E+04 35 diopside 21.68 17.30 -4.38 -0.438 0.59809E+04 37 dolomite,ordered 3.05 -0.71 -3.76 -0.626 0.51230E+04 46 greenalite 22.57 18.94 -3.63 -0.303 0.49583E+04 55 magnesite 2.40 -0.34 -2.74 -0.915 0.37442E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10200E+04 59 magnesioferrite 36.36 32.03 -4.33 -0.354 0.59132E+04 70 pyrrhotite -3.74 -6.49 -2.74 -0.915 0.37444E+04 71 pyrrhotiteFe0.875 -6.07 -7.95 -1.88 -0.691 0.25649E+04 72 quartz -3.75 -5.37 -1.62 -0.540 0.22105E+04 77 siderite -1.76 -4.48 -2.72 -0.907 0.37134E+04 81 talc 23.39 20.60 -2.79 -0.164 0.38056E+04 85 tridymite -3.25 -5.37 -2.11 -0.705 0.28844E+04 88 troilite-low -4.00 -6.49 -2.48 -0.828 0.33883E+04 92 wollastonite 13.43 8.64 -4.79 -0.959 0.65397E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.37 -1.85 -0.618 0.25297E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67139E+04 105 dolomite,disordered 4.07 -0.71 -4.77 -0.796 0.65143E+04 106 ferrous-oxide 13.53 9.89 -3.64 -0.911 0.49697E+04 110 silica-amorphous -2.46 -5.37 -2.91 -0.969 0.39663E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0200000 g New total amount of reactant added: 0.0210000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0210000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2698347E-03 Osmotic coef. = 0.9913 True ionic strength = .2864398E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.39189E-09 -9.4068 0.37761E-09 -9.4230 0.96357E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96343E+00 -0.0162 4 SO4-- 0.22911E-04 -4.6400 0.20831E-04 -4.6813 0.90924E+00 -0.0413 5 HCO3- 0.11467E-04 -4.9405 0.11048E-04 -4.9567 0.96345E+00 -0.0162 6 HS- 0.11493E-06 -6.9396 0.11073E-06 -6.9557 0.96344E+00 -0.0162 7 H4SiO4 0.40529E-05 -5.3922 0.40529E-05 -5.3922 0.10000E+01 0.0000 8 Ca++ 0.16624E-04 -4.7793 0.15113E-04 -4.8206 0.90914E+00 -0.0414 9 Mg++ 0.17297E-04 -4.7620 0.15725E-04 -4.8034 0.90909E+00 -0.0414 10 Fe++ 0.12287E-08 -8.9105 0.11170E-08 -8.9519 0.90910E+00 -0.0414 11 Na+ 0.16013E-03 -3.7955 0.15428E-03 -3.8117 0.96343E+00 -0.0162 12 HSiO3- 0.16082E-05 -5.7937 0.15494E-05 -5.8098 0.96343E+00 -0.0162 13 Ca(HSiO3)+ 0.24818E-09 -9.6052 0.23911E-09 -9.6214 0.96345E+00 -0.0162 14 Mg(HSiO3)+ 0.45918E-09 -9.3380 0.44240E-09 -9.3542 0.96345E+00 -0.0162 15 NaHSiO3,aq 0.16155E-07 -7.7917 0.16155E-07 -7.7917 0.10000E+01 0.0000 16 CH4,aq 0.75510E-13 -13.1220 0.75505E-13 -13.1220 0.99994E+00 0.0000 21 CO,aq 0.19140E-19 -19.7181 0.19140E-19 -19.7181 0.10000E+01 0.0000 22 CO2,aq 0.91387E-08 -8.0391 0.91381E-08 -8.0391 0.99994E+00 0.0000 23 CO3-2 0.15250E-05 -5.8167 0.13865E-05 -5.8581 0.90921E+00 -0.0413 24 CaCO3,aq 0.44372E-07 -7.3529 0.44372E-07 -7.3529 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19259E-08 -8.7154 0.18555E-08 -8.7315 0.96345E+00 -0.0162 26 CaCl+ 0.10617E-08 -8.9740 0.10229E-08 -8.9902 0.96345E+00 -0.0162 27 CaCl2,aq 0.60308E-13 -13.2196 0.60308E-13 -13.2196 0.10000E+01 0.0000 28 CaOH+ 0.60856E-08 -8.2157 0.58632E-08 -8.2319 0.96345E+00 -0.0162 29 CaSO4,aq 0.40521E-07 -7.3923 0.40521E-07 -7.3923 0.10000E+01 0.0000 30 HCl,aq 0.98459E-14 -14.0067 0.98459E-14 -14.0067 0.10000E+01 0.0000 35 FeCl+ 0.10635E-12 -12.9733 0.10246E-12 -12.9894 0.96345E+00 -0.0162 38 FeO,aq 0.30927E-10 -10.5097 0.30927E-10 -10.5097 0.10000E+01 0.0000 39 FeOH+ 0.14940E-08 -8.8257 0.14394E-08 -8.8418 0.96345E+00 -0.0162 40 HFeO2- 0.13508E-09 -9.8694 0.13014E-09 -9.8856 0.96343E+00 -0.0162 41 FeO+ 0.14072E-14 -14.8516 0.13558E-14 -14.8678 0.96345E+00 -0.0162 43 FeO2- 0.10466E-11 -11.9802 0.10083E-11 -11.9964 0.96343E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18154E-09 -9.7410 0.18153E-09 -9.7411 0.99994E+00 0.0000 46 MgCO3,aq 0.20707E-07 -7.6839 0.20707E-07 -7.6839 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19537E-08 -8.7091 0.18823E-08 -8.7253 0.96345E+00 -0.0162 48 MgCl+ 0.15866E-08 -8.7995 0.15286E-08 -8.8157 0.96345E+00 -0.0162 49 MgOH+ 0.89645E-07 -7.0475 0.86369E-07 -7.0636 0.96345E+00 -0.0162 50 NaCl,aq 0.34181E-08 -8.4662 0.34181E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.25622E-08 -8.5914 0.25622E-08 -8.5914 0.10000E+01 0.0000 53 OH- 0.28031E-04 -4.5524 0.27006E-04 -4.5685 0.96342E+00 -0.0162 56 H2S,aq 0.40458E-09 -9.3930 0.40456E-09 -9.3930 0.99994E+00 0.0000 57 S2-2 0.10733E-16 -16.9693 0.97589E-17 -17.0106 0.90921E+00 -0.0413 63 SO3-2 0.12724E-14 -14.8954 0.11571E-14 -14.9366 0.90941E+00 -0.0412 64 HSO3- 0.71901E-17 -17.1433 0.69272E-17 -17.1594 0.96343E+00 -0.0162 65 HSO4- 0.77203E-12 -12.1124 0.74382E-12 -12.1285 0.96347E+00 -0.0162 67 S2O3-2 0.57147E-16 -16.2430 0.51959E-16 -16.2843 0.90921E+00 -0.0413 Charge balance for all species = 0.2995E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3918873E-09 -.3133695E-04 -.3158540E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000 3 Cl- 0.1379892E-03 0.1379953E-03 0.4892290E+01 5.5466 4 SO4-- 0.2291052E-04 0.2295100E-04 0.2204685E+01 14.1646 5 HCO3- 0.1146712E-04 0.1307019E-04 0.7974974E+00 4.4662 6 HS- 0.1149319E-06 0.1153816E-06 0.3815857E-02 2.4672 7 H4SiO4 0.4052946E-05 0.5678005E-05 0.5457375E+00 -5.3922 8 Ca++ 0.1662388E-04 0.1671810E-04 0.6700202E+00 14.0253 9 Mg++ 0.1729718E-04 0.1741153E-04 0.4233043E+00 14.0425 10 Fe++ 0.1228736E-08 0.2891383E-08 0.1614732E-03 9.8940 11 Na+ 0.1601326E-03 0.1601547E-03 0.3681884E+01 5.6113 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5143509E-03 -.3133649E-04 -.4830144E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550746E+02 0.9393588E-04 0.0000000E+00 3 Cl- 0.1379932E-03 0.1379932E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2594507E-04 0.2295066E-04 0.2994403E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2769630E-06 0.1153799E-06 -.3923429E-06 0.0000000E+00 7 H4SiO4 0.1534454E-03 0.5677921E-05 0.1477675E-03 0.0000000E+00 8 Ca++ 0.1671785E-04 0.1671785E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2390625E-03 0.1741127E-04 0.2216512E-03 0.0000000E+00 10 Fe++ 0.2265709E-04 0.2891341E-08 0.2265420E-04 0.0000000E+00 11 Na+ 0.1601524E-03 0.1601524E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6099E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0210000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1068E-04 -4.972 0.1705E-02 -2.768 7.634 0.3232E-03 lizardite 0.7388E-04 -4.131 0.2047E-01 -1.689 91.67 0.7865E-02 pyrite 0.1301E-05 -5.886 0.1561E-03 -3.807 0.6989 0.3114E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.022335 g Volume = 0.008220 cm3 Porosity: 99.1849% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0210000 g log = -1.6778 Original solution: 999.9992902 g Original solution / Rock added: 47619.01 (Water/Rock Ratio), log = 4.6778 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9915E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8663E-05 1.0005 0.2712E-06 0.2711E-06 CH4,gas 0.2018E-08 1.0008 0.6318E-10 0.6313E-10 H2,gas 0.7469E-05 1.0000 0.2337E-06 0.2337E-06 H2S,gas 0.1072E-06 0.9998 0.3355E-08 0.3355E-08 S2,gas 0.2564E-27 1.0000 0.8024E-29 0.8024E-29 CO,gas 0.6298E-15 1.0000 0.1971E-16 0.1971E-16 SO3,gas 0.1263E-45 1.0000 0.3952E-47 0.3952E-47 O2,gas 0.8518E-02 1.0000 0.2665E-03 0.2665E-03 SO2,gas 0.4117E-23 1.0000 0.1288E-24 0.1288E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.38 -7.57 -2.522 0.10323E+05 -6.567 3 CH4,gas 3.97 -7.23 -11.20 -2.800 0.15279E+05 -10.199 4 H2,gas 9.42 1.79 -7.63 -4.361 0.10411E+05 -6.631 5 H2S,gas -6.90 -16.38 -9.47 -4.737 0.12926E+05 -8.474 6 S2,gas -6.24 -36.33 -30.10 -4.630 0.41059E+05 -29.096 7 CO,gas 5.11 -12.59 -17.71 -5.448 0.24155E+05 -16.705 8 SO3,gas 24.88 -23.53 -48.40 -12.101 0.66036E+05 -47.403 9 O2,gas 66.26 -3.57 -69.83 -46.555 0.95271E+05 -68.832 10 SO2,gas 4.15 -21.74 -25.89 -6.904 0.35321E+05 -24.890 11 HCl,gas 7.30 -13.30 -20.60 -10.301 0.28107E+05 -20.602 19 ankerite -0.28 -4.84 -4.56 -0.760 0.62242E+04 22 aragonite 2.03 -0.35 -2.38 -0.794 0.32512E+04 23 brucite 16.44 14.04 -2.39 -0.479 0.32670E+04 24 calcite 1.87 -0.35 -2.22 -0.741 0.30339E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.39 -2.39 -0.797 0.32613E+04 31 cristobalite -3.11 -5.39 -2.28 -0.760 0.31124E+04 35 diopside 21.68 17.28 -4.40 -0.440 0.59982E+04 37 dolomite,ordered 3.05 -0.69 -3.74 -0.623 0.51007E+04 46 greenalite 22.57 18.90 -3.67 -0.306 0.50118E+04 55 magnesite 2.40 -0.34 -2.74 -0.913 0.37350E+04 56 magnetite 28.64 27.89 -0.75 -0.061 0.10168E+04 59 magnesioferrite 36.36 32.04 -4.32 -0.353 0.58921E+04 70 pyrrhotite -3.74 -6.48 -2.74 -0.914 0.37395E+04 71 pyrrhotiteFe0.875 -6.07 -7.94 -1.88 -0.690 0.25612E+04 72 quartz -3.75 -5.39 -1.64 -0.548 0.22421E+04 77 siderite -1.76 -4.49 -2.73 -0.909 0.37220E+04 81 talc 23.39 20.56 -2.84 -0.167 0.38688E+04 85 tridymite -3.25 -5.39 -2.14 -0.712 0.29160E+04 88 troilite-low -4.00 -6.48 -2.48 -0.827 0.33834E+04 92 wollastonite 13.43 8.63 -4.80 -0.960 0.65465E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.39 -1.88 -0.626 0.25613E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67133E+04 105 dolomite,disordered 4.07 -0.69 -4.76 -0.793 0.64920E+04 106 ferrous-oxide 13.53 9.89 -3.64 -0.910 0.49665E+04 110 silica-amorphous -2.46 -5.39 -2.93 -0.977 0.39979E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0210000 g New total amount of reactant added: 0.0220000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2998E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0220000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2698302E-03 Osmotic coef. = 0.9913 True ionic strength = .2866924E-03 Chg. balance for total moles = 0.2998E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.38488E-09 -9.4147 0.37086E-09 -9.4308 0.96356E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8602 0.13294E-03 -3.8763 0.96343E+00 -0.0162 4 SO4-- 0.22789E-04 -4.6423 0.20720E-04 -4.6836 0.90921E+00 -0.0413 5 HCO3- 0.11442E-04 -4.9415 0.11023E-04 -4.9577 0.96344E+00 -0.0162 6 HS- 0.11735E-06 -6.9305 0.11306E-06 -6.9467 0.96343E+00 -0.0162 7 H4SiO4 0.38366E-05 -5.4161 0.38366E-05 -5.4161 0.10000E+01 0.0000 8 Ca++ 0.16730E-04 -4.7765 0.15209E-04 -4.8179 0.90911E+00 -0.0414 9 Mg++ 0.17306E-04 -4.7618 0.15732E-04 -4.8032 0.90906E+00 -0.0414 10 Fe++ 0.11918E-08 -8.9238 0.10834E-08 -8.9652 0.90907E+00 -0.0414 11 Na+ 0.16014E-03 -3.7955 0.15428E-03 -3.8117 0.96342E+00 -0.0162 12 HSiO3- 0.15501E-05 -5.8096 0.14934E-05 -5.8258 0.96343E+00 -0.0162 13 Ca(HSiO3)+ 0.24073E-09 -9.6185 0.23193E-09 -9.6347 0.96344E+00 -0.0162 14 Mg(HSiO3)+ 0.44280E-09 -9.3538 0.42661E-09 -9.3700 0.96344E+00 -0.0162 15 NaHSiO3,aq 0.15572E-07 -7.8077 0.15572E-07 -7.8077 0.10000E+01 0.0000 16 CH4,aq 0.77340E-13 -13.1116 0.77335E-13 -13.1116 0.99994E+00 0.0000 21 CO,aq 0.18964E-19 -19.7221 0.18964E-19 -19.7221 0.10000E+01 0.0000 22 CO2,aq 0.89552E-08 -8.0479 0.89546E-08 -8.0480 0.99994E+00 0.0000 23 CO3-2 0.15493E-05 -5.8099 0.14086E-05 -5.8512 0.90918E+00 -0.0413 24 CaCO3,aq 0.45365E-07 -7.3433 0.45365E-07 -7.3433 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19338E-08 -8.7136 0.18631E-08 -8.7298 0.96344E+00 -0.0162 26 CaCl+ 0.10685E-08 -8.9712 0.10294E-08 -8.9874 0.96344E+00 -0.0162 27 CaCl2,aq 0.60689E-13 -13.2169 0.60689E-13 -13.2169 0.10000E+01 0.0000 28 CaOH+ 0.62358E-08 -8.2051 0.60078E-08 -8.2213 0.96344E+00 -0.0162 29 CaSO4,aq 0.40559E-07 -7.3919 0.40559E-07 -7.3919 0.10000E+01 0.0000 30 HCl,aq 0.96698E-14 -14.0146 0.96698E-14 -14.0146 0.10000E+01 0.0000 35 FeCl+ 0.10315E-12 -12.9865 0.99375E-13 -13.0027 0.96344E+00 -0.0162 38 FeO,aq 0.31099E-10 -10.5073 0.31099E-10 -10.5073 0.10000E+01 0.0000 39 FeOH+ 0.14754E-08 -8.8311 0.14215E-08 -8.8473 0.96344E+00 -0.0162 40 HFeO2- 0.13830E-09 -9.8592 0.13324E-09 -9.8754 0.96343E+00 -0.0162 41 FeO+ 0.13820E-14 -14.8595 0.13315E-14 -14.8756 0.96344E+00 -0.0162 43 FeO2- 0.10656E-11 -11.9724 0.10267E-11 -11.9886 0.96343E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18356E-09 -9.7362 0.18355E-09 -9.7363 0.99994E+00 0.0000 46 MgCO3,aq 0.21047E-07 -7.6768 0.21047E-07 -7.6768 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19503E-08 -8.7099 0.18790E-08 -8.7261 0.96344E+00 -0.0162 48 MgCl+ 0.15873E-08 -8.7993 0.15293E-08 -8.8155 0.96344E+00 -0.0162 49 MgOH+ 0.91322E-07 -7.0394 0.87984E-07 -7.0556 0.96344E+00 -0.0162 50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.26089E-08 -8.5835 0.26089E-08 -8.5835 0.10000E+01 0.0000 53 OH- 0.28542E-04 -4.5445 0.27498E-04 -4.5607 0.96342E+00 -0.0162 56 H2S,aq 0.40570E-09 -9.3918 0.40568E-09 -9.3918 0.99994E+00 0.0000 57 S2-2 0.11067E-16 -16.9560 0.10062E-16 -16.9973 0.90918E+00 -0.0413 63 SO3-2 0.12797E-14 -14.8929 0.11637E-14 -14.9341 0.90938E+00 -0.0413 64 HSO3- 0.71019E-17 -17.1486 0.68421E-17 -17.1648 0.96343E+00 -0.0162 65 HSO4- 0.75416E-12 -12.1225 0.72661E-12 -12.1387 0.96346E+00 -0.0162 67 S2O3-2 0.57000E-16 -16.2441 0.51824E-16 -16.2855 0.90918E+00 -0.0413 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3848802E-09 -.3181678E-04 -.3206904E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999868E+06 0.0000 3 Cl- 0.1379901E-03 0.1379962E-03 0.4892323E+01 5.5545 4 SO4-- 0.2278865E-04 0.2282916E-04 0.2192981E+01 14.1780 5 HCO3- 0.1144161E-04 0.1307019E-04 0.7974976E+00 4.4731 6 HS- 0.1173503E-06 0.1178016E-06 0.3895891E-02 2.4841 7 H4SiO4 0.3836552E-05 0.5402880E-05 0.5192940E+00 -5.4161 8 Ca++ 0.1672969E-04 0.1682509E-04 0.6743083E+00 14.0437 9 Mg++ 0.1730604E-04 0.1742239E-04 0.4235683E+00 14.0584 10 Fe++ 0.1191779E-08 0.2839260E-08 0.1585624E-03 9.8964 11 Na+ 0.1601370E-03 0.1601586E-03 0.3681973E+01 5.6191 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5394647E-03 -.3181631E-04 -.5076484E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550745E+02 0.9867865E-04 0.0000000E+00 3 Cl- 0.1379941E-03 0.1379941E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2596605E-04 0.2282882E-04 0.3137224E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2901517E-06 0.1177999E-06 -.4079515E-06 0.0000000E+00 7 H4SiO4 0.1607523E-03 0.5402799E-05 0.1553495E-03 0.0000000E+00 8 Ca++ 0.1682484E-04 0.1682484E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2504464E-03 0.1742213E-04 0.2330243E-03 0.0000000E+00 10 Fe++ 0.2373600E-04 0.2839218E-08 0.2373316E-04 0.0000000E+00 11 Na+ 0.1601563E-03 0.1601563E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4743E-19 Mass of aqueous solution: 0.999997E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0220000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1118E-04 -4.951 0.1786E-02 -2.748 7.609 0.3385E-03 lizardite 0.7767E-04 -4.110 0.2152E-01 -1.667 91.69 0.8269E-02 pyrite 0.1365E-05 -5.865 0.1637E-03 -3.786 0.6975 0.3267E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.023474 g Volume = 0.008640 cm3 Porosity: 99.1435% V(tot) - V(min): 0.10002E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0220000 g log = -1.6576 Original solution: 999.9992902 g Original solution / Rock added: 45454.51 (Water/Rock Ratio), log = 4.6576 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9917E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8491E-05 1.0005 0.2658E-06 0.2656E-06 CH4,gas 0.2067E-08 1.0008 0.6471E-10 0.6466E-10 H2,gas 0.7553E-05 1.0000 0.2363E-06 0.2363E-06 H2S,gas 0.1075E-06 0.9998 0.3364E-08 0.3365E-08 S2,gas 0.2523E-27 1.0000 0.7892E-29 0.7892E-29 CO,gas 0.6241E-15 1.0000 0.1953E-16 0.1953E-16 SO3,gas 0.1212E-45 1.0000 0.3792E-47 0.3792E-47 O2,gas 0.8333E-02 1.0000 0.2607E-03 0.2607E-03 SO2,gas 0.3994E-23 1.0000 0.1250E-24 0.1250E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.39 -7.58 -2.525 0.10335E+05 -6.576 3 CH4,gas 3.97 -7.22 -11.19 -2.797 0.15265E+05 -10.189 4 H2,gas 9.42 1.79 -7.63 -4.358 0.10405E+05 -6.627 5 H2S,gas -6.90 -16.38 -9.47 -4.737 0.12924E+05 -8.473 6 S2,gas -6.24 -36.34 -30.10 -4.631 0.41069E+05 -29.103 7 CO,gas 5.11 -12.60 -17.71 -5.449 0.24161E+05 -16.709 8 SO3,gas 24.88 -23.55 -48.42 -12.105 0.66060E+05 -47.421 9 O2,gas 66.26 -3.58 -69.84 -46.561 0.95284E+05 -68.842 10 SO2,gas 4.15 -21.75 -25.90 -6.908 0.35339E+05 -24.903 11 HCl,gas 7.30 -13.31 -20.61 -10.305 0.28118E+05 -20.610 19 ankerite -0.28 -4.84 -4.56 -0.760 0.62198E+04 22 aragonite 2.03 -0.34 -2.37 -0.791 0.32381E+04 23 brucite 16.44 14.06 -2.38 -0.476 0.32453E+04 24 calcite 1.87 -0.34 -2.21 -0.738 0.30208E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.42 -2.41 -0.805 0.32938E+04 31 cristobalite -3.11 -5.42 -2.31 -0.768 0.31450E+04 35 diopside 21.68 17.27 -4.41 -0.441 0.60164E+04 37 dolomite,ordered 3.05 -0.67 -3.72 -0.620 0.50779E+04 46 greenalite 22.57 18.86 -3.71 -0.310 0.50670E+04 55 magnesite 2.40 -0.33 -2.73 -0.910 0.37253E+04 56 magnetite 28.64 27.90 -0.74 -0.061 0.10135E+04 59 magnesioferrite 36.36 32.06 -4.30 -0.351 0.58704E+04 70 pyrrhotite -3.74 -6.48 -2.74 -0.912 0.37346E+04 71 pyrrhotiteFe0.875 -6.07 -7.94 -1.87 -0.689 0.25576E+04 72 quartz -3.75 -5.42 -1.67 -0.556 0.22746E+04 77 siderite -1.76 -4.49 -2.73 -0.912 0.37307E+04 81 talc 23.39 20.51 -2.88 -0.170 0.39338E+04 85 tridymite -3.25 -5.42 -2.16 -0.720 0.29485E+04 88 troilite-low -4.00 -6.48 -2.48 -0.825 0.33785E+04 92 wollastonite 13.43 8.63 -4.80 -0.961 0.65539E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.42 -1.90 -0.634 0.25938E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67127E+04 105 dolomite,disordered 4.07 -0.67 -4.74 -0.790 0.64692E+04 106 ferrous-oxide 13.53 9.90 -3.64 -0.909 0.49632E+04 110 silica-amorphous -2.46 -5.42 -2.95 -0.985 0.40304E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0220000 g New total amount of reactant added: 0.0230000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0230000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2698440E-03 Osmotic coef. = 0.9914 True ionic strength = .2869726E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.37790E-09 -9.4226 0.36413E-09 -9.4387 0.96355E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96342E+00 -0.0162 4 SO4-- 0.22667E-04 -4.6446 0.20608E-04 -4.6860 0.90918E+00 -0.0414 5 HCO3- 0.11415E-04 -4.9425 0.10998E-04 -4.9587 0.96343E+00 -0.0162 6 HS- 0.11986E-06 -6.9213 0.11547E-06 -6.9375 0.96342E+00 -0.0162 7 H4SiO4 0.36260E-05 -5.4406 0.36260E-05 -5.4406 0.10000E+01 0.0000 8 Ca++ 0.16835E-04 -4.7738 0.15305E-04 -4.8152 0.90908E+00 -0.0414 9 Mg++ 0.17324E-04 -4.7614 0.15748E-04 -4.8028 0.90903E+00 -0.0414 10 Fe++ 0.11554E-08 -8.9373 0.10503E-08 -8.9787 0.90904E+00 -0.0414 11 Na+ 0.16014E-03 -3.7955 0.15428E-03 -3.8117 0.96341E+00 -0.0162 12 HSiO3- 0.14921E-05 -5.8262 0.14375E-05 -5.8424 0.96342E+00 -0.0162 13 Ca(HSiO3)+ 0.23318E-09 -9.6323 0.22465E-09 -9.6485 0.96344E+00 -0.0162 14 Mg(HSiO3)+ 0.42667E-09 -9.3699 0.41106E-09 -9.3861 0.96344E+00 -0.0162 15 NaHSiO3,aq 0.14990E-07 -7.8242 0.14990E-07 -7.8242 0.10000E+01 0.0000 16 CH4,aq 0.79235E-13 -13.1011 0.79230E-13 -13.1011 0.99994E+00 0.0000 21 CO,aq 0.18787E-19 -19.7262 0.18787E-19 -19.7262 0.10000E+01 0.0000 22 CO2,aq 0.87724E-08 -8.0569 0.87718E-08 -8.0569 0.99994E+00 0.0000 23 CO3-2 0.15744E-05 -5.8029 0.14314E-05 -5.8443 0.90915E+00 -0.0414 24 CaCO3,aq 0.46387E-07 -7.3336 0.46387E-07 -7.3336 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19415E-08 -8.7119 0.18705E-08 -8.7280 0.96344E+00 -0.0162 26 CaCl+ 0.10752E-08 -8.9685 0.10359E-08 -8.9847 0.96344E+00 -0.0162 27 CaCl2,aq 0.61070E-13 -13.2142 0.61070E-13 -13.2142 0.10000E+01 0.0000 28 CaOH+ 0.63910E-08 -8.1944 0.61573E-08 -8.2106 0.96344E+00 -0.0162 29 CaSO4,aq 0.40594E-07 -7.3915 0.40594E-07 -7.3915 0.10000E+01 0.0000 30 HCl,aq 0.94943E-14 -14.0225 0.94943E-14 -14.0225 0.10000E+01 0.0000 35 FeCl+ 0.99996E-13 -13.0000 0.96339E-13 -13.0162 0.96344E+00 -0.0162 38 FeO,aq 0.31274E-10 -10.5048 0.31274E-10 -10.5048 0.10000E+01 0.0000 39 FeOH+ 0.14568E-08 -8.8366 0.14035E-08 -8.8528 0.96344E+00 -0.0162 40 HFeO2- 0.14165E-09 -9.8488 0.13647E-09 -9.8650 0.96342E+00 -0.0162 41 FeO+ 0.13570E-14 -14.8674 0.13074E-14 -14.8836 0.96344E+00 -0.0162 43 FeO2- 0.10853E-11 -11.9644 0.10456E-11 -11.9806 0.96342E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18563E-09 -9.7314 0.18562E-09 -9.7314 0.99994E+00 0.0000 46 MgCO3,aq 0.21408E-07 -7.6694 0.21408E-07 -7.6694 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19477E-08 -8.7105 0.18765E-08 -8.7267 0.96344E+00 -0.0162 48 MgCl+ 0.15889E-08 -8.7989 0.15308E-08 -8.8151 0.96344E+00 -0.0162 49 MgOH+ 0.93103E-07 -7.0310 0.89699E-07 -7.0472 0.96344E+00 -0.0162 50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.26572E-08 -8.5756 0.26572E-08 -8.5756 0.10000E+01 0.0000 53 OH- 0.29070E-04 -4.5366 0.28006E-04 -4.5527 0.96341E+00 -0.0162 56 H2S,aq 0.40684E-09 -9.3906 0.40682E-09 -9.3906 0.99994E+00 0.0000 57 S2-2 0.11416E-16 -16.9425 0.10379E-16 -16.9838 0.90915E+00 -0.0414 63 SO3-2 0.12872E-14 -14.8903 0.11705E-14 -14.9316 0.90934E+00 -0.0413 64 HSO3- 0.70137E-17 -17.1541 0.67571E-17 -17.1702 0.96342E+00 -0.0162 65 HSO4- 0.73650E-12 -12.1328 0.70958E-12 -12.1490 0.96345E+00 -0.0162 67 S2O3-2 0.56855E-16 -16.2452 0.51689E-16 -16.2866 0.90915E+00 -0.0414 Charge balance for all species = 0.2990E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3778986E-09 -.3231467E-04 -.3257087E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000 3 Cl- 0.1379910E-03 0.1379971E-03 0.4892356E+01 5.5624 4 SO4-- 0.2266678E-04 0.2270733E-04 0.2181278E+01 14.1915 5 HCO3- 0.1141535E-04 0.1307020E-04 0.7974977E+00 4.4801 6 HS- 0.1198558E-06 0.1203088E-06 0.3978808E-02 2.5012 7 H4SiO4 0.3626040E-05 0.5133803E-05 0.4934319E+00 -5.4406 8 Ca++ 0.1683546E-04 0.1693208E-04 0.6785963E+00 14.0623 9 Mg++ 0.1732385E-04 0.1744233E-04 0.4240530E+00 14.0747 10 Fe++ 0.1155413E-08 0.2787813E-08 0.1556892E-03 9.8988 11 Na+ 0.1601415E-03 0.1601625E-03 0.3682063E+01 5.6271 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5645786E-03 -.3231418E-04 -.5322644E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550744E+02 0.1034185E-03 0.0000000E+00 3 Cl- 0.1379950E-03 0.1379950E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2598703E-04 0.2270699E-04 0.3280039E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3033404E-06 0.1203070E-06 -.4236474E-06 0.0000000E+00 7 H4SiO4 0.1680593E-03 0.5133726E-05 0.1629255E-03 0.0000000E+00 8 Ca++ 0.1693183E-04 0.1693183E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2618304E-03 0.1744206E-04 0.2443883E-03 0.0000000E+00 10 Fe++ 0.2481491E-04 0.2787771E-08 0.2481212E-04 0.0000000E+00 11 Na+ 0.1601601E-03 0.1601601E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0230000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1169E-04 -4.932 0.1867E-02 -2.729 7.586 0.3539E-03 lizardite 0.8146E-04 -4.089 0.2257E-01 -1.646 91.72 0.8672E-02 pyrite 0.1428E-05 -5.845 0.1714E-03 -3.766 0.6962 0.3419E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.024613 g Volume = 0.009060 cm3 Porosity: 99.1022% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0230000 g log = -1.6383 Original solution: 999.9992902 g Original solution / Rock added: 43478.23 (Water/Rock Ratio), log = 4.6383 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9918E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8319E-05 1.0005 0.2603E-06 0.2602E-06 CH4,gas 0.2118E-08 1.0008 0.6630E-10 0.6625E-10 H2,gas 0.7640E-05 1.0000 0.2390E-06 0.2390E-06 H2S,gas 0.1079E-06 0.9998 0.3373E-08 0.3374E-08 S2,gas 0.2481E-27 1.0000 0.7760E-29 0.7760E-29 CO,gas 0.6184E-15 1.0000 0.1934E-16 0.1934E-16 SO3,gas 0.1162E-45 1.0000 0.3636E-47 0.3636E-47 O2,gas 0.8150E-02 1.0000 0.2549E-03 0.2549E-03 SO2,gas 0.3874E-23 1.0000 0.1212E-24 0.1212E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.40 -7.58 -2.528 0.10347E+05 -6.584 3 CH4,gas 3.97 -7.21 -11.18 -2.795 0.15251E+05 -10.178 4 H2,gas 9.42 1.80 -7.62 -4.355 0.10398E+05 -6.622 5 H2S,gas -6.90 -16.38 -9.47 -4.736 0.12922E+05 -8.472 6 S2,gas -6.24 -36.35 -30.11 -4.632 0.41079E+05 -29.110 7 CO,gas 5.11 -12.60 -17.71 -5.450 0.24166E+05 -16.713 8 SO3,gas 24.88 -23.56 -48.44 -12.110 0.66085E+05 -47.439 9 O2,gas 66.26 -3.59 -69.85 -46.568 0.95297E+05 -68.852 10 SO2,gas 4.15 -21.77 -25.92 -6.911 0.35358E+05 -24.917 11 HCl,gas 7.30 -13.32 -20.62 -10.309 0.28128E+05 -20.618 19 ankerite -0.28 -4.83 -4.56 -0.759 0.62155E+04 22 aragonite 2.03 -0.34 -2.36 -0.788 0.32249E+04 23 brucite 16.44 14.07 -2.36 -0.472 0.32230E+04 24 calcite 1.87 -0.34 -2.20 -0.735 0.30076E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.44 -2.44 -0.813 0.33272E+04 31 cristobalite -3.11 -5.44 -2.33 -0.777 0.31784E+04 35 diopside 21.68 17.26 -4.42 -0.442 0.60356E+04 37 dolomite,ordered 3.05 -0.66 -3.70 -0.617 0.50547E+04 46 greenalite 22.57 18.82 -3.76 -0.313 0.51240E+04 55 magnesite 2.40 -0.32 -2.72 -0.908 0.37153E+04 56 magnetite 28.64 27.90 -0.74 -0.060 0.10102E+04 59 magnesioferrite 36.36 32.08 -4.29 -0.350 0.58482E+04 70 pyrrhotite -3.74 -6.48 -2.73 -0.911 0.37296E+04 71 pyrrhotiteFe0.875 -6.07 -7.94 -1.87 -0.688 0.25538E+04 72 quartz -3.75 -5.44 -1.69 -0.564 0.23080E+04 77 siderite -1.76 -4.50 -2.74 -0.914 0.37396E+04 81 talc 23.39 20.46 -2.93 -0.172 0.40007E+04 85 tridymite -3.25 -5.44 -2.19 -0.729 0.29819E+04 88 troilite-low -4.00 -6.48 -2.47 -0.824 0.33735E+04 92 wollastonite 13.43 8.62 -4.81 -0.962 0.65619E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.44 -1.93 -0.642 0.26273E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67122E+04 105 dolomite,disordered 4.07 -0.66 -4.72 -0.787 0.64459E+04 106 ferrous-oxide 13.53 9.90 -3.64 -0.909 0.49599E+04 110 silica-amorphous -2.46 -5.44 -2.98 -0.993 0.40638E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0230000 g New total amount of reactant added: 0.0240000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0240000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2698768E-03 Osmotic coef. = 0.9914 True ionic strength = .2872815E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.37094E-09 -9.4307 0.35742E-09 -9.4468 0.96355E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96341E+00 -0.0162 4 SO4-- 0.22545E-04 -4.6470 0.20497E-04 -4.6883 0.90914E+00 -0.0414 5 HCO3- 0.11388E-04 -4.9435 0.10972E-04 -4.9597 0.96342E+00 -0.0162 6 HS- 0.12245E-06 -6.9120 0.11797E-06 -6.9282 0.96341E+00 -0.0162 7 H4SiO4 0.34216E-05 -5.4658 0.34216E-05 -5.4658 0.10000E+01 0.0000 8 Ca++ 0.16941E-04 -4.7711 0.15400E-04 -4.8125 0.90904E+00 -0.0414 9 Mg++ 0.17351E-04 -4.7607 0.15772E-04 -4.8021 0.90899E+00 -0.0414 10 Fe++ 0.11196E-08 -8.9509 0.10178E-08 -8.9924 0.90900E+00 -0.0414 11 Na+ 0.16015E-03 -3.7955 0.15428E-03 -3.8117 0.96340E+00 -0.0162 12 HSiO3- 0.14344E-05 -5.8433 0.13819E-05 -5.8595 0.96341E+00 -0.0162 13 Ca(HSiO3)+ 0.22556E-09 -9.6467 0.21731E-09 -9.6629 0.96343E+00 -0.0162 14 Mg(HSiO3)+ 0.41079E-09 -9.3864 0.39577E-09 -9.4026 0.96343E+00 -0.0162 15 NaHSiO3,aq 0.14410E-07 -7.8413 0.14410E-07 -7.8413 0.10000E+01 0.0000 16 CH4,aq 0.81198E-13 -13.0905 0.81193E-13 -13.0905 0.99994E+00 0.0000 21 CO,aq 0.18607E-19 -19.7303 0.18607E-19 -19.7303 0.10000E+01 0.0000 22 CO2,aq 0.85904E-08 -8.0660 0.85899E-08 -8.0660 0.99994E+00 0.0000 23 CO3-2 0.16002E-05 -5.7958 0.14547E-05 -5.8372 0.90911E+00 -0.0414 24 CaCO3,aq 0.47439E-07 -7.3239 0.47439E-07 -7.3239 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19490E-08 -8.7102 0.18777E-08 -8.7264 0.96343E+00 -0.0162 26 CaCl+ 0.10819E-08 -8.9658 0.10423E-08 -8.9820 0.96343E+00 -0.0162 27 CaCl2,aq 0.61451E-13 -13.2115 0.61451E-13 -13.2115 0.10000E+01 0.0000 28 CaOH+ 0.65516E-08 -8.1837 0.63120E-08 -8.1998 0.96343E+00 -0.0162 29 CaSO4,aq 0.40626E-07 -7.3912 0.40626E-07 -7.3912 0.10000E+01 0.0000 30 HCl,aq 0.93195E-14 -14.0306 0.93195E-14 -14.0306 0.10000E+01 0.0000 35 FeCl+ 0.96897E-13 -13.0137 0.93353E-13 -13.0299 0.96343E+00 -0.0162 38 FeO,aq 0.31452E-10 -10.5024 0.31452E-10 -10.5024 0.10000E+01 0.0000 39 FeOH+ 0.14381E-08 -8.8422 0.13855E-08 -8.8584 0.96343E+00 -0.0162 40 HFeO2- 0.14513E-09 -9.8382 0.13982E-09 -9.8544 0.96341E+00 -0.0162 41 FeO+ 0.13320E-14 -14.8755 0.12833E-14 -14.8917 0.96343E+00 -0.0162 43 FeO2- 0.11057E-11 -11.9564 0.10653E-11 -11.9725 0.96341E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18775E-09 -9.7264 0.18774E-09 -9.7265 0.99994E+00 0.0000 46 MgCO3,aq 0.21791E-07 -7.6617 0.21791E-07 -7.6617 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19461E-08 -8.7108 0.18749E-08 -8.7270 0.96343E+00 -0.0162 48 MgCl+ 0.15913E-08 -8.7982 0.15331E-08 -8.8144 0.96343E+00 -0.0162 49 MgOH+ 0.94995E-07 -7.0223 0.91521E-07 -7.0385 0.96343E+00 -0.0162 50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.27071E-08 -8.5675 0.27071E-08 -8.5675 0.10000E+01 0.0000 53 OH- 0.29616E-04 -4.5285 0.28532E-04 -4.5447 0.96340E+00 -0.0162 56 H2S,aq 0.40800E-09 -9.3893 0.40797E-09 -9.3894 0.99994E+00 0.0000 57 S2-2 0.11782E-16 -16.9288 0.10711E-16 -16.9702 0.90911E+00 -0.0414 63 SO3-2 0.12949E-14 -14.8878 0.11775E-14 -14.9290 0.90931E+00 -0.0413 64 HSO3- 0.69255E-17 -17.1595 0.66721E-17 -17.1757 0.96341E+00 -0.0162 65 HSO4- 0.71903E-12 -12.1433 0.69274E-12 -12.1594 0.96344E+00 -0.0162 67 S2O3-2 0.56710E-16 -16.2463 0.51556E-16 -16.2877 0.90911E+00 -0.0414 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3709449E-09 -.3283140E-04 -.3309170E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000 3 Cl- 0.1379919E-03 0.1379980E-03 0.4892389E+01 5.5705 4 SO4-- 0.2254492E-04 0.2258550E-04 0.2169575E+01 14.2053 5 HCO3- 0.1138831E-04 0.1307020E-04 0.7974978E+00 4.4871 6 HS- 0.1224523E-06 0.1229070E-06 0.4064735E-02 2.5186 7 H4SiO4 0.3421591E-05 0.4871044E-05 0.4681770E+00 -5.4658 8 Ca++ 0.1694121E-04 0.1703908E-04 0.6828844E+00 14.0812 9 Mg++ 0.1735100E-04 0.1747174E-04 0.4247680E+00 14.0915 10 Fe++ 0.1119647E-08 0.2737061E-08 0.1528549E-03 9.9013 11 Na+ 0.1601459E-03 0.1601664E-03 0.3682153E+01 5.6351 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5896924E-03 -.3283090E-04 -.5568615E-03 0.0000000E+00 2 H2O 0.5550755E+02 0.5550744E+02 0.1081553E-03 0.0000000E+00 3 Cl- 0.1379959E-03 0.1379959E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2600801E-04 0.2258516E-04 0.3422848E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3165291E-06 0.1229052E-06 -.4394343E-06 0.0000000E+00 7 H4SiO4 0.1753662E-03 0.4870970E-05 0.1704952E-03 0.0000000E+00 8 Ca++ 0.1703882E-04 0.1703882E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2732143E-03 0.1747147E-04 0.2557428E-03 0.0000000E+00 10 Fe++ 0.2589381E-04 0.2737019E-08 0.2589108E-04 0.0000000E+00 11 Na+ 0.1601640E-03 0.1601640E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0240000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1220E-04 -4.914 0.1948E-02 -2.710 7.566 0.3693E-03 lizardite 0.8525E-04 -4.069 0.2362E-01 -1.627 91.74 0.9075E-02 pyrite 0.1492E-05 -5.826 0.1790E-03 -3.747 0.6950 0.3571E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.025750 g Volume = 0.009480 cm3 Porosity: 99.0610% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0240000 g log = -1.6198 Original solution: 999.9992902 g Original solution / Rock added: 41666.64 (Water/Rock Ratio), log = 4.6198 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9920E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.8148E-05 1.0005 0.2549E-06 0.2548E-06 CH4,gas 0.2171E-08 1.0008 0.6794E-10 0.6789E-10 H2,gas 0.7729E-05 1.0000 0.2417E-06 0.2417E-06 H2S,gas 0.1082E-06 0.9998 0.3383E-08 0.3384E-08 S2,gas 0.2439E-27 1.0000 0.7629E-29 0.7629E-29 CO,gas 0.6126E-15 1.0000 0.1916E-16 0.1916E-16 SO3,gas 0.1114E-45 1.0000 0.3484E-47 0.3484E-47 O2,gas 0.7968E-02 1.0000 0.2492E-03 0.2492E-03 SO2,gas 0.3755E-23 1.0000 0.1174E-24 0.1174E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.41 -7.59 -2.531 0.10360E+05 -6.594 3 CH4,gas 3.97 -7.20 -11.17 -2.792 0.15236E+05 -10.168 4 H2,gas 9.42 1.80 -7.62 -4.352 0.10391E+05 -6.617 5 H2S,gas -6.90 -16.38 -9.47 -4.735 0.12921E+05 -8.471 6 S2,gas -6.24 -36.35 -30.12 -4.633 0.41089E+05 -29.118 7 CO,gas 5.11 -12.60 -17.72 -5.452 0.24172E+05 -16.718 8 SO3,gas 24.88 -23.58 -48.46 -12.114 0.66110E+05 -47.458 9 O2,gas 66.26 -3.60 -69.86 -46.574 0.95311E+05 -68.861 10 SO2,gas 4.15 -21.78 -25.93 -6.915 0.35376E+05 -24.930 11 HCl,gas 7.30 -13.32 -20.63 -10.313 0.28140E+05 -20.626 19 ankerite -0.28 -4.83 -4.55 -0.759 0.62113E+04 22 aragonite 2.03 -0.33 -2.35 -0.785 0.32116E+04 23 brucite 16.44 14.09 -2.35 -0.469 0.32001E+04 24 calcite 1.87 -0.33 -2.19 -0.732 0.29944E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.47 -2.46 -0.821 0.33616E+04 31 cristobalite -3.11 -5.47 -2.35 -0.785 0.32128E+04 35 diopside 21.68 17.24 -4.44 -0.444 0.60557E+04 37 dolomite,ordered 3.05 -0.64 -3.69 -0.615 0.50309E+04 46 greenalite 22.57 18.77 -3.80 -0.317 0.51826E+04 55 magnesite 2.40 -0.32 -2.72 -0.905 0.37048E+04 56 magnetite 28.64 27.90 -0.74 -0.060 0.10069E+04 59 magnesioferrite 36.36 32.09 -4.27 -0.349 0.58252E+04 70 pyrrhotite -3.74 -6.47 -2.73 -0.910 0.37246E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.87 -0.687 0.25500E+04 72 quartz -3.75 -5.47 -1.72 -0.572 0.23424E+04 77 siderite -1.76 -4.51 -2.75 -0.916 0.37487E+04 81 talc 23.39 20.41 -2.98 -0.175 0.40695E+04 85 tridymite -3.25 -5.47 -2.21 -0.737 0.30163E+04 88 troilite-low -4.00 -6.47 -2.47 -0.823 0.33685E+04 92 wollastonite 13.43 8.62 -4.82 -0.963 0.65706E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.47 -1.95 -0.650 0.26617E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67117E+04 105 dolomite,disordered 4.07 -0.64 -4.71 -0.785 0.64222E+04 106 ferrous-oxide 13.53 9.90 -3.63 -0.908 0.49565E+04 110 silica-amorphous -2.46 -5.47 -3.00 -1.001 0.40982E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0240000 g New total amount of reactant added: 0.0250000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0250000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2699294E-03 Osmotic coef. = 0.9914 True ionic strength = .2876205E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.36402E-09 -9.4389 0.35075E-09 -9.4550 0.96353E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96340E+00 -0.0162 4 SO4-- 0.22423E-04 -4.6493 0.20385E-04 -4.6907 0.90910E+00 -0.0414 5 HCO3- 0.11360E-04 -4.9446 0.10945E-04 -4.9608 0.96341E+00 -0.0162 6 HS- 0.12514E-06 -6.9026 0.12056E-06 -6.9188 0.96340E+00 -0.0162 7 H4SiO4 0.32234E-05 -5.4917 0.32234E-05 -5.4917 0.10000E+01 0.0000 8 Ca++ 0.17047E-04 -4.7684 0.15496E-04 -4.8098 0.90900E+00 -0.0414 9 Mg++ 0.17388E-04 -4.7598 0.15805E-04 -4.8012 0.90895E+00 -0.0415 10 Fe++ 0.10845E-08 -8.9648 0.98576E-09 -9.0062 0.90896E+00 -0.0415 11 Na+ 0.16015E-03 -3.7955 0.15429E-03 -3.8117 0.96339E+00 -0.0162 12 HSiO3- 0.13770E-05 -5.8611 0.13266E-05 -5.8772 0.96340E+00 -0.0162 13 Ca(HSiO3)+ 0.21788E-09 -9.6618 0.20991E-09 -9.6780 0.96342E+00 -0.0162 14 Mg(HSiO3)+ 0.39518E-09 -9.4032 0.38073E-09 -9.4194 0.96342E+00 -0.0162 15 NaHSiO3,aq 0.13834E-07 -7.8591 0.13834E-07 -7.8591 0.10000E+01 0.0000 16 CH4,aq 0.83232E-13 -13.0797 0.83227E-13 -13.0797 0.99994E+00 0.0000 21 CO,aq 0.18426E-19 -19.7346 0.18426E-19 -19.7346 0.10000E+01 0.0000 22 CO2,aq 0.84093E-08 -8.0752 0.84087E-08 -8.0753 0.99994E+00 0.0000 23 CO3-2 0.16267E-05 -5.7887 0.14788E-05 -5.8301 0.90907E+00 -0.0414 24 CaCO3,aq 0.48521E-07 -7.3141 0.48521E-07 -7.3141 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19562E-08 -8.7086 0.18847E-08 -8.7248 0.96342E+00 -0.0162 26 CaCl+ 0.10886E-08 -8.9631 0.10488E-08 -8.9793 0.96342E+00 -0.0162 27 CaCl2,aq 0.61831E-13 -13.2088 0.61831E-13 -13.2088 0.10000E+01 0.0000 28 CaOH+ 0.67177E-08 -8.1728 0.64719E-08 -8.1890 0.96342E+00 -0.0162 29 CaSO4,aq 0.40655E-07 -7.3909 0.40655E-07 -7.3909 0.10000E+01 0.0000 30 HCl,aq 0.91454E-14 -14.0388 0.91454E-14 -14.0388 0.10000E+01 0.0000 35 FeCl+ 0.93851E-13 -13.0276 0.90417E-13 -13.0437 0.96342E+00 -0.0162 38 FeO,aq 0.31633E-10 -10.4999 0.31633E-10 -10.4999 0.10000E+01 0.0000 39 FeOH+ 0.14194E-08 -8.8479 0.13675E-08 -8.8641 0.96342E+00 -0.0162 40 HFeO2- 0.14875E-09 -9.8275 0.14330E-09 -9.8437 0.96340E+00 -0.0162 41 FeO+ 0.13071E-14 -14.8837 0.12593E-14 -14.8999 0.96342E+00 -0.0162 43 FeO2- 0.11268E-11 -11.9482 0.10855E-11 -11.9644 0.96340E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.18992E-09 -9.7214 0.18991E-09 -9.7215 0.99994E+00 0.0000 46 MgCO3,aq 0.22197E-07 -7.6537 0.22197E-07 -7.6537 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19454E-08 -8.7110 0.18742E-08 -8.7272 0.96342E+00 -0.0162 48 MgCl+ 0.15947E-08 -8.7973 0.15363E-08 -8.8135 0.96342E+00 -0.0162 49 MgOH+ 0.97006E-07 -7.0132 0.93457E-07 -7.0294 0.96342E+00 -0.0162 50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.27587E-08 -8.5593 0.27587E-08 -8.5593 0.10000E+01 0.0000 53 OH- 0.30180E-04 -4.5203 0.29075E-04 -4.5365 0.96339E+00 -0.0162 56 H2S,aq 0.40918E-09 -9.3881 0.40915E-09 -9.3881 0.99994E+00 0.0000 57 S2-2 0.12165E-16 -16.9149 0.11059E-16 -16.9563 0.90907E+00 -0.0414 63 SO3-2 0.13028E-14 -14.8851 0.11846E-14 -14.9264 0.90927E+00 -0.0413 64 HSO3- 0.68375E-17 -17.1651 0.65872E-17 -17.1813 0.96340E+00 -0.0162 65 HSO4- 0.70176E-12 -12.1538 0.67610E-12 -12.1700 0.96343E+00 -0.0162 67 S2O3-2 0.56566E-16 -16.2474 0.51423E-16 -16.2888 0.90907E+00 -0.0414 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3640215E-09 -.3336780E-04 -.3363236E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999869E+06 0.0000 3 Cl- 0.1379929E-03 0.1379990E-03 0.4892422E+01 5.5787 4 SO4-- 0.2242307E-04 0.2246368E-04 0.2157873E+01 14.2193 5 HCO3- 0.1136048E-04 0.1307020E-04 0.7974979E+00 4.4942 6 HS- 0.1251437E-06 0.1256001E-06 0.4153800E-02 2.5362 7 H4SiO4 0.3223383E-05 0.4614874E-05 0.4435555E+00 -5.4917 8 Ca++ 0.1704692E-04 0.1714607E-04 0.6871725E+00 14.1002 9 Mg++ 0.1738790E-04 0.1751103E-04 0.4257234E+00 14.1088 10 Fe++ 0.1084490E-08 0.2687026E-08 0.1500606E-03 9.9038 11 Na+ 0.1601503E-03 0.1601703E-03 0.3682242E+01 5.6433 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6148063E-03 -.3336729E-04 -.5814390E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550743E+02 0.1128889E-03 0.0000000E+00 3 Cl- 0.1379969E-03 0.1379969E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2602899E-04 0.2246334E-04 0.3565650E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3297178E-06 0.1255982E-06 -.4553160E-06 0.0000000E+00 7 H4SiO4 0.1826731E-03 0.4614804E-05 0.1780583E-03 0.0000000E+00 8 Ca++ 0.1714581E-04 0.1714581E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2845982E-03 0.1751077E-04 0.2670874E-03 0.0000000E+00 10 Fe++ 0.2697272E-04 0.2686985E-08 0.2697004E-04 0.0000000E+00 11 Na+ 0.1601679E-03 0.1601679E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6099E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0250000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1271E-04 -4.896 0.2029E-02 -2.693 7.548 0.3846E-03 lizardite 0.8903E-04 -4.050 0.2467E-01 -1.608 91.76 0.9478E-02 pyrite 0.1555E-05 -5.808 0.1866E-03 -3.729 0.6940 0.3723E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.026887 g Volume = 0.009900 cm3 Porosity: 99.0198% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0250000 g log = -1.6021 Original solution: 999.9992902 g Original solution / Rock added: 39999.97 (Water/Rock Ratio), log = 4.6021 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9922E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7977E-05 1.0005 0.2496E-06 0.2494E-06 CH4,gas 0.2226E-08 1.0008 0.6964E-10 0.6959E-10 H2,gas 0.7819E-05 1.0000 0.2445E-06 0.2445E-06 H2S,gas 0.1085E-06 0.9998 0.3393E-08 0.3393E-08 S2,gas 0.2398E-27 1.0000 0.7498E-29 0.7498E-29 CO,gas 0.6067E-15 1.0000 0.1897E-16 0.1897E-16 SO3,gas 0.1067E-45 1.0000 0.3337E-47 0.3337E-47 O2,gas 0.7789E-02 1.0000 0.2435E-03 0.2435E-03 SO2,gas 0.3639E-23 1.0000 0.1138E-24 0.1138E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.42 -7.60 -2.534 0.10372E+05 -6.603 3 CH4,gas 3.97 -7.19 -11.16 -2.789 0.15221E+05 -10.157 4 H2,gas 9.42 1.81 -7.61 -4.350 0.10385E+05 -6.612 5 H2S,gas -6.90 -16.37 -9.47 -4.735 0.12919E+05 -8.469 6 S2,gas -6.24 -36.36 -30.13 -4.635 0.41099E+05 -29.125 7 CO,gas 5.11 -12.61 -17.72 -5.453 0.24178E+05 -16.722 8 SO3,gas 24.88 -23.60 -48.48 -12.119 0.66136E+05 -47.477 9 O2,gas 66.26 -3.61 -69.87 -46.581 0.95325E+05 -68.871 10 SO2,gas 4.15 -21.79 -25.94 -6.918 0.35395E+05 -24.944 11 HCl,gas 7.30 -13.33 -20.63 -10.317 0.28151E+05 -20.634 19 ankerite -0.28 -4.83 -4.55 -0.758 0.62072E+04 22 aragonite 2.03 -0.32 -2.34 -0.781 0.31982E+04 23 brucite 16.44 14.11 -2.33 -0.466 0.31765E+04 24 calcite 1.87 -0.32 -2.19 -0.728 0.29810E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.49 -2.49 -0.830 0.33969E+04 31 cristobalite -3.11 -5.49 -2.38 -0.794 0.32481E+04 35 diopside 21.68 17.23 -4.45 -0.445 0.60768E+04 37 dolomite,ordered 3.05 -0.62 -3.67 -0.612 0.50066E+04 46 greenalite 22.57 18.73 -3.84 -0.320 0.52431E+04 55 magnesite 2.40 -0.31 -2.71 -0.903 0.36938E+04 56 magnetite 28.64 27.90 -0.74 -0.060 0.10034E+04 59 magnesioferrite 36.36 32.11 -4.25 -0.347 0.58017E+04 70 pyrrhotite -3.74 -6.47 -2.73 -0.909 0.37194E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.87 -0.686 0.25462E+04 72 quartz -3.75 -5.49 -1.74 -0.581 0.23778E+04 77 siderite -1.76 -4.51 -2.75 -0.918 0.37579E+04 81 talc 23.39 20.36 -3.03 -0.179 0.41402E+04 85 tridymite -3.25 -5.49 -2.24 -0.746 0.30517E+04 88 troilite-low -4.00 -6.47 -2.47 -0.822 0.33634E+04 92 wollastonite 13.43 8.61 -4.82 -0.965 0.65799E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.49 -1.98 -0.659 0.26970E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67113E+04 105 dolomite,disordered 4.07 -0.62 -4.69 -0.782 0.63978E+04 106 ferrous-oxide 13.53 9.90 -3.63 -0.908 0.49531E+04 110 silica-amorphous -2.46 -5.49 -3.03 -1.010 0.41336E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0250000 g New total amount of reactant added: 0.0260000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0260000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2700026E-03 Osmotic coef. = 0.9914 True ionic strength = .2879906E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.35713E-09 -9.4472 0.34410E-09 -9.4633 0.96352E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96339E+00 -0.0162 4 SO4-- 0.22301E-04 -4.6517 0.20273E-04 -4.6931 0.90906E+00 -0.0414 5 HCO3- 0.11332E-04 -4.9457 0.10917E-04 -4.9619 0.96340E+00 -0.0162 6 HS- 0.12793E-06 -6.8930 0.12325E-06 -6.9092 0.96339E+00 -0.0162 7 H4SiO4 0.30316E-05 -5.5183 0.30316E-05 -5.5183 0.10000E+01 0.0000 8 Ca++ 0.17153E-04 -4.7657 0.15591E-04 -4.8071 0.90896E+00 -0.0415 9 Mg++ 0.17435E-04 -4.7586 0.15847E-04 -4.8001 0.90890E+00 -0.0415 10 Fe++ 0.10500E-08 -8.9788 0.95432E-09 -9.0203 0.90892E+00 -0.0415 11 Na+ 0.16015E-03 -3.7955 0.15429E-03 -3.8117 0.96338E+00 -0.0162 12 HSiO3- 0.13201E-05 -5.8794 0.12718E-05 -5.8956 0.96339E+00 -0.0162 13 Ca(HSiO3)+ 0.21016E-09 -9.6774 0.20247E-09 -9.6936 0.96340E+00 -0.0162 14 Mg(HSiO3)+ 0.37986E-09 -9.4204 0.36595E-09 -9.4366 0.96340E+00 -0.0162 15 NaHSiO3,aq 0.13262E-07 -7.8774 0.13262E-07 -7.8774 0.10000E+01 0.0000 16 CH4,aq 0.85339E-13 -13.0689 0.85333E-13 -13.0689 0.99994E+00 0.0000 21 CO,aq 0.18242E-19 -19.7389 0.18242E-19 -19.7389 0.10000E+01 0.0000 22 CO2,aq 0.82291E-08 -8.0846 0.82286E-08 -8.0847 0.99994E+00 0.0000 23 CO3-2 0.16540E-05 -5.7815 0.15035E-05 -5.8229 0.90903E+00 -0.0414 24 CaCO3,aq 0.49636E-07 -7.3042 0.49636E-07 -7.3042 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19633E-08 -8.7070 0.18915E-08 -8.7232 0.96340E+00 -0.0162 26 CaCl+ 0.10953E-08 -8.9605 0.10552E-08 -8.9766 0.96340E+00 -0.0162 27 CaCl2,aq 0.62211E-13 -13.2061 0.62211E-13 -13.2061 0.10000E+01 0.0000 28 CaOH+ 0.68896E-08 -8.1618 0.66374E-08 -8.1780 0.96340E+00 -0.0162 29 CaSO4,aq 0.40681E-07 -7.3906 0.40681E-07 -7.3906 0.10000E+01 0.0000 30 HCl,aq 0.89721E-14 -14.0471 0.89721E-14 -14.0471 0.10000E+01 0.0000 35 FeCl+ 0.90858E-13 -13.0416 0.87533E-13 -13.0578 0.96340E+00 -0.0162 38 FeO,aq 0.31818E-10 -10.4973 0.31818E-10 -10.4973 0.10000E+01 0.0000 39 FeOH+ 0.14007E-08 -8.8537 0.13494E-08 -8.8699 0.96340E+00 -0.0162 40 HFeO2- 0.15251E-09 -9.8167 0.14693E-09 -9.8329 0.96339E+00 -0.0162 41 FeO+ 0.12824E-14 -14.8920 0.12355E-14 -14.9082 0.96340E+00 -0.0162 43 FeO2- 0.11485E-11 -11.9399 0.11065E-11 -11.9561 0.96339E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19215E-09 -9.7164 0.19214E-09 -9.7164 0.99994E+00 0.0000 46 MgCO3,aq 0.22628E-07 -7.6454 0.22628E-07 -7.6454 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19456E-08 -8.7109 0.18744E-08 -8.7271 0.96340E+00 -0.0162 48 MgCl+ 0.15989E-08 -8.7962 0.15404E-08 -8.8124 0.96340E+00 -0.0162 49 MgOH+ 0.99142E-07 -7.0037 0.95514E-07 -7.0199 0.96340E+00 -0.0162 50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.28120E-08 -8.5510 0.28120E-08 -8.5510 0.10000E+01 0.0000 53 OH- 0.30763E-04 -4.5120 0.29636E-04 -4.5282 0.96337E+00 -0.0162 56 H2S,aq 0.41037E-09 -9.3868 0.41034E-09 -9.3869 0.99994E+00 0.0000 57 S2-2 0.12566E-16 -16.9008 0.11423E-16 -16.9422 0.90903E+00 -0.0414 63 SO3-2 0.13110E-14 -14.8824 0.11920E-14 -14.9237 0.90922E+00 -0.0413 64 HSO3- 0.67496E-17 -17.1707 0.65024E-17 -17.1869 0.96339E+00 -0.0162 65 HSO4- 0.68471E-12 -12.1645 0.65966E-12 -12.1807 0.96342E+00 -0.0162 67 S2O3-2 0.56423E-16 -16.2485 0.51290E-16 -16.2900 0.90903E+00 -0.0414 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3571311E-09 -.3392468E-04 -.3419365E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379938E-03 0.1379999E-03 0.4892455E+01 5.5870 4 SO4-- 0.2230123E-04 0.2234187E-04 0.2146171E+01 14.2335 5 HCO3- 0.1133182E-04 0.1307020E-04 0.7974981E+00 4.5014 6 HS- 0.1279338E-06 0.1283920E-06 0.4246130E-02 2.5541 7 H4SiO4 0.3031589E-05 0.4365569E-05 0.4195936E+00 -5.5183 8 Ca++ 0.1715259E-04 0.1725307E-04 0.6914605E+00 14.1195 9 Mg++ 0.1743493E-04 0.1756063E-04 0.4269291E+00 14.1266 10 Fe++ 0.1049955E-08 0.2637733E-08 0.1473078E-03 9.9063 11 Na+ 0.1601547E-03 0.1601742E-03 0.3682332E+01 5.6516 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6399201E-03 -.3392416E-04 -.6059960E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550742E+02 0.1176191E-03 0.0000000E+00 3 Cl- 0.1379978E-03 0.1379978E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2604997E-04 0.2234152E-04 0.3708446E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3429065E-06 0.1283900E-06 -.4712965E-06 0.0000000E+00 7 H4SiO4 0.1899800E-03 0.4365502E-05 0.1856145E-03 0.0000000E+00 8 Ca++ 0.1725280E-04 0.1725280E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2959821E-03 0.1756036E-04 0.2784218E-03 0.0000000E+00 10 Fe++ 0.2805163E-04 0.2637692E-08 0.2804899E-04 0.0000000E+00 11 Na+ 0.1601718E-03 0.1601718E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0260000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1322E-04 -4.879 0.2110E-02 -2.676 7.531 0.4000E-03 lizardite 0.9281E-04 -4.032 0.2572E-01 -1.590 91.78 0.9880E-02 pyrite 0.1619E-05 -5.791 0.1942E-03 -3.712 0.6930 0.3875E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.028022 g Volume = 0.010319 cm3 Porosity: 98.9787% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0260000 g log = -1.5850 Original solution: 999.9992902 g Original solution / Rock added: 38461.51 (Water/Rock Ratio), log = 4.5850 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9924E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7808E-05 1.0005 0.2442E-06 0.2441E-06 CH4,gas 0.2282E-08 1.0008 0.7141E-10 0.7135E-10 H2,gas 0.7913E-05 1.0000 0.2474E-06 0.2474E-06 H2S,gas 0.1089E-06 0.9998 0.3403E-08 0.3403E-08 S2,gas 0.2357E-27 1.0000 0.7368E-29 0.7368E-29 CO,gas 0.6008E-15 1.0000 0.1878E-16 0.1878E-16 SO3,gas 0.1022E-45 1.0000 0.3194E-47 0.3194E-47 O2,gas 0.7610E-02 1.0000 0.2379E-03 0.2379E-03 SO2,gas 0.3525E-23 1.0000 0.1102E-24 0.1102E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.43 -7.61 -2.537 0.10385E+05 -6.612 3 CH4,gas 3.97 -7.18 -11.15 -2.787 0.15207E+05 -10.146 4 H2,gas 9.42 1.81 -7.61 -4.347 0.10378E+05 -6.607 5 H2S,gas -6.90 -16.37 -9.47 -4.734 0.12917E+05 -8.468 6 S2,gas -6.24 -36.37 -30.13 -4.636 0.41110E+05 -29.133 7 CO,gas 5.11 -12.61 -17.73 -5.454 0.24184E+05 -16.726 8 SO3,gas 24.88 -23.62 -48.50 -12.124 0.66162E+05 -47.496 9 O2,gas 66.26 -3.62 -69.88 -46.588 0.95338E+05 -68.882 10 SO2,gas 4.15 -21.81 -25.96 -6.922 0.35414E+05 -24.958 11 HCl,gas 7.30 -13.34 -20.64 -10.321 0.28162E+05 -20.642 19 ankerite -0.28 -4.82 -4.55 -0.758 0.62031E+04 22 aragonite 2.03 -0.31 -2.33 -0.778 0.31848E+04 23 brucite 16.44 14.13 -2.31 -0.462 0.31523E+04 24 calcite 1.87 -0.31 -2.18 -0.725 0.29675E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.52 -2.52 -0.839 0.34333E+04 31 cristobalite -3.11 -5.52 -2.41 -0.802 0.32845E+04 35 diopside 21.68 17.21 -4.47 -0.447 0.60990E+04 37 dolomite,ordered 3.05 -0.60 -3.65 -0.609 0.49817E+04 46 greenalite 22.57 18.68 -3.89 -0.324 0.53054E+04 55 magnesite 2.40 -0.30 -2.70 -0.900 0.36824E+04 56 magnetite 28.64 27.91 -0.73 -0.060 0.99999E+03 59 magnesioferrite 36.36 32.13 -4.23 -0.346 0.57774E+04 70 pyrrhotite -3.74 -6.47 -2.72 -0.908 0.37143E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.86 -0.685 0.25423E+04 72 quartz -3.75 -5.52 -1.77 -0.590 0.24141E+04 77 siderite -1.76 -4.52 -2.76 -0.920 0.37673E+04 81 talc 23.39 20.31 -3.09 -0.182 0.42129E+04 85 tridymite -3.25 -5.52 -2.26 -0.754 0.30880E+04 88 troilite-low -4.00 -6.47 -2.46 -0.821 0.33582E+04 92 wollastonite 13.43 8.60 -4.83 -0.966 0.65900E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.52 -2.00 -0.668 0.27334E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67109E+04 105 dolomite,disordered 4.07 -0.60 -4.67 -0.779 0.63730E+04 106 ferrous-oxide 13.53 9.91 -3.63 -0.907 0.49496E+04 110 silica-amorphous -2.46 -5.52 -3.06 -1.019 0.41699E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0260000 g New total amount of reactant added: 0.0270000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0270000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2700973E-03 Osmotic coef. = 0.9914 True ionic strength = .2883933E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.35028E-09 -9.4556 0.33750E-09 -9.4717 0.96351E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13799E-03 -3.8601 0.13294E-03 -3.8763 0.96337E+00 -0.0162 4 SO4-- 0.22179E-04 -4.6541 0.20161E-04 -4.6955 0.90901E+00 -0.0414 5 HCO3- 0.11302E-04 -4.9468 0.10889E-04 -4.9630 0.96339E+00 -0.0162 6 HS- 0.13083E-06 -6.8833 0.12603E-06 -6.8995 0.96337E+00 -0.0162 7 H4SiO4 0.28464E-05 -5.5457 0.28464E-05 -5.5457 0.10000E+01 0.0000 8 Ca++ 0.17258E-04 -4.7630 0.15686E-04 -4.8045 0.90891E+00 -0.0415 9 Mg++ 0.17493E-04 -4.7571 0.15898E-04 -4.7987 0.90886E+00 -0.0415 10 Fe++ 0.10161E-08 -8.9931 0.92346E-09 -9.0346 0.90887E+00 -0.0415 11 Na+ 0.16016E-03 -3.7954 0.15429E-03 -3.8117 0.96337E+00 -0.0162 12 HSiO3- 0.12638E-05 -5.8983 0.12175E-05 -5.9145 0.96337E+00 -0.0162 13 Ca(HSiO3)+ 0.20242E-09 -9.6938 0.19501E-09 -9.7100 0.96339E+00 -0.0162 14 Mg(HSiO3)+ 0.36482E-09 -9.4379 0.35146E-09 -9.4541 0.96339E+00 -0.0162 15 NaHSiO3,aq 0.12696E-07 -7.8963 0.12696E-07 -7.8963 0.10000E+01 0.0000 16 CH4,aq 0.87521E-13 -13.0579 0.87516E-13 -13.0579 0.99994E+00 0.0000 21 CO,aq 0.18057E-19 -19.7433 0.18057E-19 -19.7433 0.10000E+01 0.0000 22 CO2,aq 0.80499E-08 -8.0942 0.80494E-08 -8.0942 0.99994E+00 0.0000 23 CO3-2 0.16820E-05 -5.7742 0.15289E-05 -5.8156 0.90898E+00 -0.0414 24 CaCO3,aq 0.50784E-07 -7.2943 0.50784E-07 -7.2943 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19702E-08 -8.7055 0.18980E-08 -8.7217 0.96339E+00 -0.0162 26 CaCl+ 0.11020E-08 -8.9578 0.10617E-08 -8.9740 0.96339E+00 -0.0162 27 CaCl2,aq 0.62590E-13 -13.2035 0.62590E-13 -13.2035 0.10000E+01 0.0000 28 CaOH+ 0.70675E-08 -8.1507 0.68087E-08 -8.1669 0.96339E+00 -0.0162 29 CaSO4,aq 0.40704E-07 -7.3904 0.40704E-07 -7.3904 0.10000E+01 0.0000 30 HCl,aq 0.87997E-14 -14.0555 0.87997E-14 -14.0555 0.10000E+01 0.0000 35 FeCl+ 0.87920E-13 -13.0559 0.84702E-13 -13.0721 0.96339E+00 -0.0162 38 FeO,aq 0.32007E-10 -10.4948 0.32007E-10 -10.4948 0.10000E+01 0.0000 39 FeOH+ 0.13819E-08 -8.8595 0.13314E-08 -8.8757 0.96339E+00 -0.0162 40 HFeO2- 0.15642E-09 -9.8057 0.15069E-09 -9.8219 0.96337E+00 -0.0162 41 FeO+ 0.12578E-14 -14.9004 0.12117E-14 -14.9166 0.96339E+00 -0.0162 43 FeO2- 0.11710E-11 -11.9314 0.11282E-11 -11.9476 0.96337E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19443E-09 -9.7112 0.19442E-09 -9.7113 0.99994E+00 0.0000 46 MgCO3,aq 0.23085E-07 -7.6367 0.23085E-07 -7.6367 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19468E-08 -8.7107 0.18756E-08 -8.7269 0.96339E+00 -0.0162 48 MgCl+ 0.16041E-08 -8.7948 0.15454E-08 -8.8110 0.96339E+00 -0.0162 49 MgOH+ 0.10141E-06 -6.9939 0.97701E-07 -7.0101 0.96339E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.28671E-08 -8.5426 0.28671E-08 -8.5426 0.10000E+01 0.0000 53 OH- 0.31365E-04 -4.5035 0.30216E-04 -4.5198 0.96336E+00 -0.0162 56 H2S,aq 0.41158E-09 -9.3855 0.41156E-09 -9.3856 0.99994E+00 0.0000 57 S2-2 0.12987E-16 -16.8865 0.11805E-16 -16.9279 0.90898E+00 -0.0414 63 SO3-2 0.13193E-14 -14.8797 0.11995E-14 -14.9210 0.90918E+00 -0.0414 64 HSO3- 0.66618E-17 -17.1764 0.64178E-17 -17.1926 0.96337E+00 -0.0162 65 HSO4- 0.66786E-12 -12.1753 0.64342E-12 -12.1915 0.96340E+00 -0.0162 67 S2O3-2 0.56281E-16 -16.2496 0.51158E-16 -16.2911 0.90898E+00 -0.0414 Charge balance for all species = 0.2989E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3502771E-09 -.3450285E-04 -.3477641E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379947E-03 0.1380008E-03 0.4892487E+01 5.5954 4 SO4-- 0.2217941E-04 0.2222006E-04 0.2134470E+01 14.2480 5 HCO3- 0.1130233E-04 0.1307020E-04 0.7974982E+00 4.5087 6 HS- 0.1308265E-06 0.1312864E-06 0.4341856E-02 2.5722 7 H4SiO4 0.2846374E-05 0.4123399E-05 0.3963177E+00 -5.5457 8 Ca++ 0.1725823E-04 0.1736006E-04 0.6957486E+00 14.1390 9 Mg++ 0.1749251E-04 0.1762092E-04 0.4283950E+00 14.1448 10 Fe++ 0.1016053E-08 0.2589208E-08 0.1445979E-03 9.9089 11 Na+ 0.1601592E-03 0.1601781E-03 0.3682422E+01 5.6601 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6650340E-03 -.3450231E-04 -.6305317E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550742E+02 0.1223459E-03 0.0000000E+00 3 Cl- 0.1379987E-03 0.1379987E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2607095E-04 0.2221972E-04 0.3851235E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3560952E-06 0.1312844E-06 -.4873797E-06 0.0000000E+00 7 H4SiO4 0.1972870E-03 0.4123335E-05 0.1931636E-03 0.0000000E+00 8 Ca++ 0.1735979E-04 0.1735979E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3073661E-03 0.1762065E-04 0.2897454E-03 0.0000000E+00 10 Fe++ 0.2913054E-04 0.2589168E-08 0.2912795E-04 0.0000000E+00 11 Na+ 0.1601756E-03 0.1601756E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0270000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1372E-04 -4.863 0.2192E-02 -2.659 7.516 0.4154E-03 lizardite 0.9658E-04 -4.015 0.2676E-01 -1.572 91.79 0.1028E-01 pyrite 0.1682E-05 -5.774 0.2018E-03 -3.695 0.6921 0.4026E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.029157 g Volume = 0.010737 cm3 Porosity: 98.9377% V(tot) - V(min): 0.10001E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0270000 g log = -1.5686 Original solution: 999.9992902 g Original solution / Rock added: 37037.01 (Water/Rock Ratio), log = 4.5686 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9926E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7639E-05 1.0005 0.2389E-06 0.2388E-06 CH4,gas 0.2341E-08 1.0008 0.7323E-10 0.7318E-10 H2,gas 0.8008E-05 1.0000 0.2503E-06 0.2503E-06 H2S,gas 0.1092E-06 0.9998 0.3413E-08 0.3413E-08 S2,gas 0.2316E-27 1.0000 0.7239E-29 0.7239E-29 CO,gas 0.5948E-15 1.0000 0.1859E-16 0.1859E-16 SO3,gas 0.9776E-46 1.0000 0.3056E-47 0.3056E-47 O2,gas 0.7434E-02 1.0000 0.2324E-03 0.2324E-03 SO2,gas 0.3413E-23 1.0000 0.1067E-24 0.1067E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.43 -7.62 -2.541 0.10398E+05 -6.622 3 CH4,gas 3.97 -7.17 -11.14 -2.784 0.15192E+05 -10.135 4 H2,gas 9.42 1.82 -7.60 -4.344 0.10371E+05 -6.602 5 H2S,gas -6.90 -16.37 -9.47 -4.733 0.12916E+05 -8.467 6 S2,gas -6.24 -36.38 -30.14 -4.637 0.41120E+05 -29.140 7 CO,gas 5.11 -12.62 -17.73 -5.456 0.24190E+05 -16.731 8 SO3,gas 24.88 -23.64 -48.51 -12.129 0.66188E+05 -47.515 9 O2,gas 66.26 -3.63 -69.89 -46.595 0.95352E+05 -68.892 10 SO2,gas 4.15 -21.82 -25.97 -6.926 0.35433E+05 -24.972 11 HCl,gas 7.30 -13.35 -20.65 -10.325 0.28174E+05 -20.651 19 ankerite -0.28 -4.82 -4.54 -0.757 0.61991E+04 22 aragonite 2.03 -0.30 -2.32 -0.775 0.31712E+04 23 brucite 16.44 14.14 -2.29 -0.458 0.31274E+04 24 calcite 1.87 -0.30 -2.17 -0.722 0.29540E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.55 -2.54 -0.848 0.34706E+04 31 cristobalite -3.11 -5.55 -2.43 -0.812 0.33218E+04 35 diopside 21.68 17.19 -4.49 -0.449 0.61222E+04 37 dolomite,ordered 3.05 -0.59 -3.63 -0.605 0.49563E+04 46 greenalite 22.57 18.64 -3.94 -0.328 0.53696E+04 55 magnesite 2.40 -0.29 -2.69 -0.897 0.36706E+04 56 magnetite 28.64 27.91 -0.73 -0.060 0.99649E+03 59 magnesioferrite 36.36 32.15 -4.22 -0.344 0.57525E+04 70 pyrrhotite -3.74 -6.46 -2.72 -0.906 0.37090E+04 71 pyrrhotiteFe0.875 -6.07 -7.93 -1.86 -0.684 0.25383E+04 72 quartz -3.75 -5.55 -1.80 -0.599 0.24515E+04 77 siderite -1.76 -4.53 -2.77 -0.923 0.37768E+04 81 talc 23.39 20.25 -3.14 -0.185 0.42876E+04 85 tridymite -3.25 -5.55 -2.29 -0.764 0.31254E+04 88 troilite-low -4.00 -6.46 -2.46 -0.819 0.33529E+04 92 wollastonite 13.43 8.59 -4.84 -0.968 0.66007E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.55 -2.03 -0.677 0.27707E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67106E+04 105 dolomite,disordered 4.07 -0.59 -4.65 -0.775 0.63476E+04 106 ferrous-oxide 13.53 9.91 -3.63 -0.906 0.49461E+04 110 silica-amorphous -2.46 -5.55 -3.08 -1.028 0.42073E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0270000 g New total amount of reactant added: 0.0280000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0280000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2702143E-03 Osmotic coef. = 0.9914 True ionic strength = .2888295E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.34346E-09 -9.4641 0.33093E-09 -9.4803 0.96350E+00 -0.0161 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8763 0.96336E+00 -0.0162 4 SO4-- 0.22058E-04 -4.6564 0.20049E-04 -4.6979 0.90896E+00 -0.0415 5 HCO3- 0.11272E-04 -4.9480 0.10859E-04 -4.9642 0.96337E+00 -0.0162 6 HS- 0.13383E-06 -6.8735 0.12892E-06 -6.8897 0.96336E+00 -0.0162 7 H4SiO4 0.26679E-05 -5.5738 0.26679E-05 -5.5738 0.10000E+01 0.0000 8 Ca++ 0.17364E-04 -4.7604 0.15781E-04 -4.8019 0.90886E+00 -0.0415 9 Mg++ 0.17561E-04 -4.7555 0.15960E-04 -4.7970 0.90880E+00 -0.0415 10 Fe++ 0.98280E-09 -9.0075 0.89318E-09 -9.0491 0.90882E+00 -0.0415 11 Na+ 0.16016E-03 -3.7954 0.15429E-03 -3.8117 0.96335E+00 -0.0162 12 HSiO3- 0.12081E-05 -5.9179 0.11638E-05 -5.9341 0.96336E+00 -0.0162 13 Ca(HSiO3)+ 0.19467E-09 -9.7107 0.18754E-09 -9.7269 0.96338E+00 -0.0162 14 Mg(HSiO3)+ 0.35008E-09 -9.4558 0.33726E-09 -9.4720 0.96338E+00 -0.0162 15 NaHSiO3,aq 0.12136E-07 -7.9159 0.12136E-07 -7.9159 0.10000E+01 0.0000 16 CH4,aq 0.89783E-13 -13.0468 0.89777E-13 -13.0468 0.99994E+00 0.0000 21 CO,aq 0.17871E-19 -19.7479 0.17871E-19 -19.7479 0.10000E+01 0.0000 22 CO2,aq 0.78719E-08 -8.1039 0.78714E-08 -8.1039 0.99994E+00 0.0000 23 CO3-2 0.17109E-05 -5.7668 0.15551E-05 -5.8082 0.90893E+00 -0.0415 24 CaCO3,aq 0.51965E-07 -7.2843 0.51965E-07 -7.2843 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19768E-08 -8.7040 0.19044E-08 -8.7202 0.96338E+00 -0.0162 26 CaCl+ 0.11087E-08 -8.9552 0.10681E-08 -8.9714 0.96338E+00 -0.0162 27 CaCl2,aq 0.62968E-13 -13.2009 0.62968E-13 -13.2009 0.10000E+01 0.0000 28 CaOH+ 0.72516E-08 -8.1396 0.69860E-08 -8.1558 0.96338E+00 -0.0162 29 CaSO4,aq 0.40723E-07 -7.3902 0.40723E-07 -7.3902 0.10000E+01 0.0000 30 HCl,aq 0.86284E-14 -14.0641 0.86284E-14 -14.0641 0.10000E+01 0.0000 35 FeCl+ 0.85038E-13 -13.0704 0.81924E-13 -13.0866 0.96338E+00 -0.0162 38 FeO,aq 0.32199E-10 -10.4922 0.32199E-10 -10.4922 0.10000E+01 0.0000 39 FeOH+ 0.13632E-08 -8.8654 0.13133E-08 -8.8816 0.96338E+00 -0.0162 40 HFeO2- 0.16048E-09 -9.7946 0.15460E-09 -9.8108 0.96336E+00 -0.0162 41 FeO+ 0.12333E-14 -14.9089 0.11882E-14 -14.9251 0.96338E+00 -0.0162 43 FeO2- 0.11943E-11 -11.9229 0.11505E-11 -11.9391 0.96336E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19678E-09 -9.7060 0.19676E-09 -9.7061 0.99994E+00 0.0000 46 MgCO3,aq 0.23571E-07 -7.6276 0.23571E-07 -7.6276 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19491E-08 -8.7102 0.18777E-08 -8.7264 0.96338E+00 -0.0162 48 MgCl+ 0.16103E-08 -8.7931 0.15513E-08 -8.8093 0.96338E+00 -0.0162 49 MgOH+ 0.10383E-06 -6.9837 0.10002E-06 -6.9999 0.96338E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.29240E-08 -8.5340 0.29240E-08 -8.5340 0.10000E+01 0.0000 53 OH- 0.31989E-04 -4.4950 0.30816E-04 -4.5112 0.96335E+00 -0.0162 56 H2S,aq 0.41282E-09 -9.3842 0.41279E-09 -9.3843 0.99994E+00 0.0000 57 S2-2 0.13428E-16 -16.8720 0.12205E-16 -16.9135 0.90893E+00 -0.0415 63 SO3-2 0.13278E-14 -14.8769 0.12072E-14 -14.9182 0.90912E+00 -0.0414 64 HSO3- 0.65742E-17 -17.1822 0.63333E-17 -17.1984 0.96336E+00 -0.0162 65 HSO4- 0.65124E-12 -12.1863 0.62739E-12 -12.2025 0.96339E+00 -0.0162 67 S2O3-2 0.56139E-16 -16.2507 0.51027E-16 -16.2922 0.90893E+00 -0.0415 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3434629E-09 -.3510311E-04 -.3538143E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999870E+06 0.0000 3 Cl- 0.1379956E-03 0.1380017E-03 0.4892520E+01 5.6039 4 SO4-- 0.2205759E-04 0.2209826E-04 0.2122770E+01 14.2626 5 HCO3- 0.1127197E-04 0.1307020E-04 0.7974983E+00 4.5161 6 HS- 0.1338257E-06 0.1342875E-06 0.4441105E-02 2.5906 7 H4SiO4 0.2667897E-05 0.3888632E-05 0.3737532E+00 -5.5738 8 Ca++ 0.1736383E-04 0.1746705E-04 0.7000367E+00 14.1587 9 Mg++ 0.1756101E-04 0.1769232E-04 0.4301309E+00 14.1636 10 Fe++ 0.9827976E-09 0.2541481E-08 0.1419325E-03 9.9115 11 Na+ 0.1601636E-03 0.1601820E-03 0.3682511E+01 5.6686 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6901478E-03 -.3510256E-04 -.6550453E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550741E+02 0.1270691E-03 0.0000000E+00 3 Cl- 0.1379996E-03 0.1379996E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2609193E-04 0.2209792E-04 0.3994017E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3692840E-06 0.1342854E-06 -.5035693E-06 0.0000000E+00 7 H4SiO4 0.2045939E-03 0.3888571E-05 0.2007053E-03 0.0000000E+00 8 Ca++ 0.1746678E-04 0.1746678E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3187500E-03 0.1769204E-04 0.3010580E-03 0.0000000E+00 10 Fe++ 0.3020945E-04 0.2541442E-08 0.3020691E-04 0.0000000E+00 11 Na+ 0.1601795E-03 0.1601795E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9487E-19 Mass of aqueous solution: 0.999996E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0280000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1423E-04 -4.847 0.2273E-02 -2.643 7.503 0.4308E-03 lizardite 0.1004E-03 -3.998 0.2781E-01 -1.556 91.81 0.1068E-01 pyrite 0.1745E-05 -5.758 0.2094E-03 -3.679 0.6913 0.4178E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.030291 g Volume = 0.011156 cm3 Porosity: 98.8968% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0280000 g log = -1.5528 Original solution: 999.9992902 g Original solution / Rock added: 35714.26 (Water/Rock Ratio), log = 4.5528 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0313 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9927E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7472E-05 1.0005 0.2336E-06 0.2335E-06 CH4,gas 0.2402E-08 1.0008 0.7512E-10 0.7507E-10 H2,gas 0.8106E-05 1.0000 0.2533E-06 0.2533E-06 H2S,gas 0.1096E-06 0.9998 0.3423E-08 0.3424E-08 S2,gas 0.2275E-27 1.0000 0.7110E-29 0.7110E-29 CO,gas 0.5888E-15 1.0000 0.1840E-16 0.1840E-16 SO3,gas 0.9349E-46 1.0000 0.2921E-47 0.2921E-47 O2,gas 0.7259E-02 1.0000 0.2269E-03 0.2269E-03 SO2,gas 0.3303E-23 1.0000 0.1032E-24 0.1032E-24 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.44 -7.63 -2.544 0.10412E+05 -6.632 3 CH4,gas 3.97 -7.16 -11.12 -2.781 0.15177E+05 -10.124 4 H2,gas 9.42 1.82 -7.60 -4.341 0.10364E+05 -6.596 5 H2S,gas -6.90 -16.37 -9.47 -4.733 0.12914E+05 -8.466 6 S2,gas -6.24 -36.38 -30.15 -4.638 0.41131E+05 -29.148 7 CO,gas 5.11 -12.62 -17.74 -5.457 0.24196E+05 -16.735 8 SO3,gas 24.88 -23.66 -48.53 -12.134 0.66215E+05 -47.534 9 O2,gas 66.26 -3.64 -69.90 -46.601 0.95367E+05 -68.902 10 SO2,gas 4.15 -21.84 -25.99 -6.930 0.35453E+05 -24.986 11 HCl,gas 7.30 -13.36 -20.66 -10.330 0.28185E+05 -20.659 19 ankerite -0.28 -4.82 -4.54 -0.757 0.61952E+04 22 aragonite 2.03 -0.29 -2.31 -0.771 0.31576E+04 23 brucite 16.44 14.16 -2.27 -0.455 0.31018E+04 24 calcite 1.87 -0.29 -2.16 -0.718 0.29403E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.57 -2.57 -0.857 0.35090E+04 31 cristobalite -3.11 -5.57 -2.46 -0.821 0.33602E+04 35 diopside 21.68 17.17 -4.51 -0.451 0.61465E+04 37 dolomite,ordered 3.05 -0.57 -3.61 -0.602 0.49304E+04 46 greenalite 22.57 18.59 -3.98 -0.332 0.54357E+04 55 magnesite 2.40 -0.28 -2.68 -0.894 0.36582E+04 56 magnetite 28.64 27.91 -0.73 -0.059 0.99294E+03 59 magnesioferrite 36.36 32.16 -4.20 -0.343 0.57270E+04 70 pyrrhotite -3.74 -6.46 -2.71 -0.905 0.37037E+04 71 pyrrhotiteFe0.875 -6.07 -7.92 -1.86 -0.683 0.25343E+04 72 quartz -3.75 -5.57 -1.83 -0.608 0.24898E+04 77 siderite -1.76 -4.53 -2.78 -0.925 0.37865E+04 81 talc 23.39 20.20 -3.20 -0.188 0.43643E+04 85 tridymite -3.25 -5.57 -2.32 -0.773 0.31637E+04 88 troilite-low -4.00 -6.46 -2.45 -0.818 0.33476E+04 92 wollastonite 13.43 8.58 -4.85 -0.969 0.66122E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.57 -2.06 -0.686 0.28091E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67103E+04 105 dolomite,disordered 4.07 -0.57 -4.63 -0.772 0.63216E+04 106 ferrous-oxide 13.53 9.91 -3.62 -0.906 0.49426E+04 110 silica-amorphous -2.46 -5.57 -3.11 -1.037 0.42456E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0280000 g New total amount of reactant added: 0.0290000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0290000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2703544E-03 Osmotic coef. = 0.9914 True ionic strength = .2893005E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.33669E-09 -9.4728 0.32440E-09 -9.4889 0.96348E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8764 0.96334E+00 -0.0162 4 SO4-- 0.21936E-04 -4.6588 0.19937E-04 -4.7003 0.90890E+00 -0.0415 5 HCO3- 0.11241E-04 -4.9492 0.10829E-04 -4.9654 0.96336E+00 -0.0162 6 HS- 0.13694E-06 -6.8635 0.13192E-06 -6.8797 0.96335E+00 -0.0162 7 H4SiO4 0.24963E-05 -5.6027 0.24963E-05 -5.6027 0.10000E+01 0.0000 8 Ca++ 0.17469E-04 -4.7577 0.15876E-04 -4.7993 0.90880E+00 -0.0415 9 Mg++ 0.17641E-04 -4.7535 0.16031E-04 -4.7950 0.90875E+00 -0.0416 10 Fe++ 0.95020E-09 -9.0222 0.86351E-09 -9.0637 0.90876E+00 -0.0416 11 Na+ 0.16017E-03 -3.7954 0.15430E-03 -3.8116 0.96334E+00 -0.0162 12 HSiO3- 0.11531E-05 -5.9381 0.11108E-05 -5.9543 0.96334E+00 -0.0162 13 Ca(HSiO3)+ 0.18693E-09 -9.7283 0.18008E-09 -9.7445 0.96336E+00 -0.0162 14 Mg(HSiO3)+ 0.33566E-09 -9.4741 0.32336E-09 -9.4903 0.96336E+00 -0.0162 15 NaHSiO3,aq 0.11584E-07 -7.9361 0.11584E-07 -7.9361 0.10000E+01 0.0000 16 CH4,aq 0.92126E-13 -13.0356 0.92120E-13 -13.0356 0.99994E+00 0.0000 21 CO,aq 0.17682E-19 -19.7525 0.17682E-19 -19.7525 0.10000E+01 0.0000 22 CO2,aq 0.76951E-08 -8.1138 0.76946E-08 -8.1138 0.99994E+00 0.0000 23 CO3-2 0.17406E-05 -5.7593 0.15820E-05 -5.8008 0.90887E+00 -0.0415 24 CaCO3,aq 0.53181E-07 -7.2742 0.53181E-07 -7.2742 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19832E-08 -8.7026 0.19105E-08 -8.7189 0.96336E+00 -0.0162 26 CaCl+ 0.11154E-08 -8.9526 0.10745E-08 -8.9688 0.96336E+00 -0.0162 27 CaCl2,aq 0.63346E-13 -13.1983 0.63346E-13 -13.1983 0.10000E+01 0.0000 28 CaOH+ 0.74421E-08 -8.1283 0.71695E-08 -8.1445 0.96336E+00 -0.0162 29 CaSO4,aq 0.40740E-07 -7.3900 0.40740E-07 -7.3900 0.10000E+01 0.0000 30 HCl,aq 0.84581E-14 -14.0727 0.84581E-14 -14.0727 0.10000E+01 0.0000 35 FeCl+ 0.82214E-13 -13.0851 0.79202E-13 -13.1013 0.96336E+00 -0.0162 38 FeO,aq 0.32395E-10 -10.4895 0.32395E-10 -10.4895 0.10000E+01 0.0000 39 FeOH+ 0.13444E-08 -8.8715 0.12952E-08 -8.8877 0.96336E+00 -0.0162 40 HFeO2- 0.16471E-09 -9.7833 0.15867E-09 -9.7995 0.96334E+00 -0.0162 41 FeO+ 0.12090E-14 -14.9176 0.11647E-14 -14.9338 0.96336E+00 -0.0162 43 FeO2- 0.12184E-11 -11.9142 0.11737E-11 -11.9304 0.96334E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.19917E-09 -9.7008 0.19916E-09 -9.7008 0.99994E+00 0.0000 46 MgCO3,aq 0.24086E-07 -7.6182 0.24086E-07 -7.6182 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19524E-08 -8.7094 0.18809E-08 -8.7256 0.96336E+00 -0.0162 48 MgCl+ 0.16176E-08 -8.7911 0.15583E-08 -8.8074 0.96336E+00 -0.0162 49 MgOH+ 0.10639E-06 -6.9731 0.10250E-06 -6.9893 0.96336E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.29829E-08 -8.5254 0.29829E-08 -8.5254 0.10000E+01 0.0000 53 OH- 0.32633E-04 -4.4863 0.31436E-04 -4.5026 0.96333E+00 -0.0162 56 H2S,aq 0.41407E-09 -9.3829 0.41404E-09 -9.3830 0.99994E+00 0.0000 57 S2-2 0.13890E-16 -16.8573 0.12624E-16 -16.8988 0.90887E+00 -0.0415 63 SO3-2 0.13366E-14 -14.8740 0.12151E-14 -14.9154 0.90907E+00 -0.0414 64 HSO3- 0.64867E-17 -17.1880 0.62490E-17 -17.2042 0.96334E+00 -0.0162 65 HSO4- 0.63483E-12 -12.1973 0.61158E-12 -12.2135 0.96338E+00 -0.0162 67 S2O3-2 0.55999E-16 -16.2518 0.50896E-16 -16.2933 0.90887E+00 -0.0415 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3366927E-09 -.3572623E-04 -.3600949E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379965E-03 0.1380027E-03 0.4892553E+01 5.6126 4 SO4-- 0.2193578E-04 0.2197647E-04 0.2111071E+01 14.2775 5 HCO3- 0.1124074E-04 0.1307021E-04 0.7974984E+00 4.5235 6 HS- 0.1369351E-06 0.1373987E-06 0.4544000E-02 2.6092 7 H4SiO4 0.2496300E-05 0.3661526E-05 0.3519250E+00 -5.6027 8 Ca++ 0.1746940E-04 0.1757405E-04 0.7043248E+00 14.1786 9 Mg++ 0.1764083E-04 0.1777521E-04 0.4321461E+00 14.1828 10 Fe++ 0.9502043E-09 0.2494584E-08 0.1393134E-03 9.9141 11 Na+ 0.1601679E-03 0.1601859E-03 0.3682601E+01 5.6773 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7152617E-03 -.3572567E-04 -.6795360E-03 0.0000000E+00 2 H2O 0.5550754E+02 0.5550740E+02 0.1317886E-03 0.0000000E+00 3 Cl- 0.1380005E-03 0.1380005E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2611291E-04 0.2197612E-04 0.4136791E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3824727E-06 0.1373966E-06 -.5198692E-06 0.0000000E+00 7 H4SiO4 0.2119008E-03 0.3661468E-05 0.2082393E-03 0.0000000E+00 8 Ca++ 0.1757377E-04 0.1757377E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3301339E-03 0.1777493E-04 0.3123590E-03 0.0000000E+00 10 Fe++ 0.3128836E-04 0.2494544E-08 0.3128586E-04 0.0000000E+00 11 Na+ 0.1601834E-03 0.1601834E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1355E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0290000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1474E-04 -4.832 0.2354E-02 -2.628 7.491 0.4461E-03 lizardite 0.1041E-03 -3.982 0.2885E-01 -1.540 91.82 0.1108E-01 pyrite 0.1808E-05 -5.743 0.2170E-03 -3.664 0.6905 0.4329E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.031423 g Volume = 0.011574 cm3 Porosity: 98.8559% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0290000 g log = -1.5376 Original solution: 999.9992902 g Original solution / Rock added: 34482.73 (Water/Rock Ratio), log = 4.5376 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9929E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7305E-05 1.0005 0.2284E-06 0.2282E-06 CH4,gas 0.2465E-08 1.0008 0.7709E-10 0.7703E-10 H2,gas 0.8206E-05 1.0000 0.2564E-06 0.2564E-06 H2S,gas 0.1099E-06 0.9998 0.3433E-08 0.3434E-08 S2,gas 0.2235E-27 1.0000 0.6982E-29 0.6982E-29 CO,gas 0.5827E-15 1.0000 0.1821E-16 0.1821E-16 SO3,gas 0.8935E-46 1.0000 0.2792E-47 0.2792E-47 O2,gas 0.7087E-02 1.0000 0.2214E-03 0.2214E-03 SO2,gas 0.3195E-23 1.0000 0.9983E-25 0.9983E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.45 -7.64 -2.547 0.10425E+05 -6.641 3 CH4,gas 3.97 -7.14 -11.11 -2.778 0.15161E+05 -10.113 4 H2,gas 9.42 1.83 -7.59 -4.338 0.10356E+05 -6.591 5 H2S,gas -6.90 -16.37 -9.46 -4.732 0.12912E+05 -8.464 6 S2,gas -6.24 -36.39 -30.16 -4.639 0.41141E+05 -29.156 7 CO,gas 5.11 -12.63 -17.74 -5.458 0.24202E+05 -16.740 8 SO3,gas 24.88 -23.68 -48.55 -12.139 0.66242E+05 -47.554 9 O2,gas 66.26 -3.65 -69.91 -46.608 0.95381E+05 -68.913 10 SO2,gas 4.15 -21.85 -26.00 -6.934 0.35472E+05 -25.001 11 HCl,gas 7.30 -13.37 -20.67 -10.334 0.28197E+05 -20.668 19 ankerite -0.28 -4.82 -4.54 -0.756 0.61913E+04 22 aragonite 2.03 -0.28 -2.30 -0.768 0.31439E+04 23 brucite 16.44 14.18 -2.25 -0.451 0.30756E+04 24 calcite 1.87 -0.28 -2.15 -0.715 0.29266E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.60 -2.60 -0.867 0.35484E+04 31 cristobalite -3.11 -5.60 -2.49 -0.831 0.33996E+04 35 diopside 21.68 17.16 -4.52 -0.452 0.61719E+04 37 dolomite,ordered 3.05 -0.55 -3.59 -0.599 0.49038E+04 46 greenalite 22.57 18.54 -4.03 -0.336 0.55037E+04 55 magnesite 2.40 -0.27 -2.67 -0.891 0.36454E+04 56 magnetite 28.64 27.91 -0.73 -0.059 0.98935E+03 59 magnesioferrite 36.36 32.18 -4.18 -0.341 0.57007E+04 70 pyrrhotite -3.74 -6.45 -2.71 -0.904 0.36983E+04 71 pyrrhotiteFe0.875 -6.07 -7.92 -1.85 -0.682 0.25303E+04 72 quartz -3.75 -5.60 -1.85 -0.618 0.25292E+04 77 siderite -1.76 -4.54 -2.78 -0.928 0.37964E+04 81 talc 23.39 20.14 -3.26 -0.192 0.44431E+04 85 tridymite -3.25 -5.60 -2.35 -0.783 0.32031E+04 88 troilite-low -4.00 -6.45 -2.45 -0.817 0.33422E+04 92 wollastonite 13.43 8.58 -4.86 -0.971 0.66245E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.60 -2.09 -0.696 0.28485E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67101E+04 105 dolomite,disordered 4.07 -0.55 -4.61 -0.769 0.62951E+04 106 ferrous-oxide 13.53 9.91 -3.62 -0.905 0.49390E+04 110 silica-amorphous -2.46 -5.60 -3.14 -1.047 0.42850E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0290000 g New total amount of reactant added: 0.0300000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0300000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2705182E-03 Osmotic coef. = 0.9914 True ionic strength = .2898074E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.32997E-09 -9.4815 0.31792E-09 -9.4977 0.96347E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8764 0.96333E+00 -0.0162 4 SO4-- 0.21814E-04 -4.6613 0.19825E-04 -4.7028 0.90884E+00 -0.0415 5 HCO3- 0.11209E-04 -4.9504 0.10798E-04 -4.9667 0.96334E+00 -0.0162 6 HS- 0.14016E-06 -6.8534 0.13502E-06 -6.8696 0.96333E+00 -0.0162 7 H4SiO4 0.23317E-05 -5.6323 0.23317E-05 -5.6323 0.10000E+01 0.0000 8 Ca++ 0.17575E-04 -4.7551 0.15971E-04 -4.7967 0.90874E+00 -0.0416 9 Mg++ 0.17732E-04 -4.7512 0.16113E-04 -4.7928 0.90869E+00 -0.0416 10 Fe++ 0.91829E-09 -9.0370 0.83445E-09 -9.0786 0.90870E+00 -0.0416 11 Na+ 0.16017E-03 -3.7954 0.15430E-03 -3.8116 0.96332E+00 -0.0162 12 HSiO3- 0.10991E-05 -5.9590 0.10588E-05 -5.9752 0.96333E+00 -0.0162 13 Ca(HSiO3)+ 0.17923E-09 -9.7466 0.17267E-09 -9.7628 0.96335E+00 -0.0162 14 Mg(HSiO3)+ 0.32157E-09 -9.4927 0.30978E-09 -9.5089 0.96335E+00 -0.0162 15 NaHSiO3,aq 0.11041E-07 -7.9570 0.11041E-07 -7.9570 0.10000E+01 0.0000 16 CH4,aq 0.94553E-13 -13.0243 0.94547E-13 -13.0244 0.99994E+00 0.0000 21 CO,aq 0.17492E-19 -19.7571 0.17492E-19 -19.7571 0.10000E+01 0.0000 22 CO2,aq 0.75197E-08 -8.1238 0.75192E-08 -8.1238 0.99994E+00 0.0000 23 CO3-2 0.17711E-05 -5.7518 0.16096E-05 -5.7933 0.90881E+00 -0.0415 24 CaCO3,aq 0.54433E-07 -7.2641 0.54433E-07 -7.2641 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19893E-08 -8.7013 0.19164E-08 -8.7175 0.96335E+00 -0.0162 26 CaCl+ 0.11221E-08 -8.9500 0.10809E-08 -8.9662 0.96335E+00 -0.0162 27 CaCl2,aq 0.63723E-13 -13.1957 0.63723E-13 -13.1957 0.10000E+01 0.0000 28 CaOH+ 0.76394E-08 -8.1169 0.73593E-08 -8.1332 0.96335E+00 -0.0162 29 CaSO4,aq 0.40753E-07 -7.3898 0.40753E-07 -7.3898 0.10000E+01 0.0000 30 HCl,aq 0.82890E-14 -14.0815 0.82890E-14 -14.0815 0.10000E+01 0.0000 35 FeCl+ 0.79448E-13 -13.0999 0.76535E-13 -13.1161 0.96335E+00 -0.0162 38 FeO,aq 0.32594E-10 -10.4869 0.32594E-10 -10.4869 0.10000E+01 0.0000 39 FeOH+ 0.13257E-08 -8.8775 0.12771E-08 -8.8938 0.96335E+00 -0.0162 40 HFeO2- 0.16911E-09 -9.7718 0.16291E-09 -9.7881 0.96333E+00 -0.0162 41 FeO+ 0.11849E-14 -14.9263 0.11414E-14 -14.9425 0.96335E+00 -0.0162 43 FeO2- 0.12432E-11 -11.9055 0.11976E-11 -11.9217 0.96333E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20163E-09 -9.6954 0.20162E-09 -9.6955 0.99994E+00 0.0000 46 MgCO3,aq 0.24631E-07 -7.6085 0.24631E-07 -7.6085 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19568E-08 -8.7085 0.18851E-08 -8.7247 0.96335E+00 -0.0162 48 MgCl+ 0.16258E-08 -8.7889 0.15663E-08 -8.8051 0.96335E+00 -0.0162 49 MgOH+ 0.10912E-06 -6.9621 0.10512E-06 -6.9783 0.96335E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.30438E-08 -8.5166 0.30438E-08 -8.5166 0.10000E+01 0.0000 53 OH- 0.33299E-04 -4.4776 0.32077E-04 -4.4938 0.96332E+00 -0.0162 56 H2S,aq 0.41534E-09 -9.3816 0.41532E-09 -9.3816 0.99994E+00 0.0000 57 S2-2 0.14375E-16 -16.8424 0.13064E-16 -16.8839 0.90881E+00 -0.0415 63 SO3-2 0.13456E-14 -14.8711 0.12232E-14 -14.9125 0.90901E+00 -0.0414 64 HSO3- 0.63995E-17 -17.1939 0.61649E-17 -17.2101 0.96333E+00 -0.0162 65 HSO4- 0.61867E-12 -12.2085 0.59600E-12 -12.2248 0.96336E+00 -0.0162 67 S2O3-2 0.55859E-16 -16.2529 0.50765E-16 -16.2944 0.90881E+00 -0.0415 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3299709E-09 -.3637294E-04 -.3666133E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379974E-03 0.1380036E-03 0.4892586E+01 5.6213 4 SO4-- 0.2181398E-04 0.2185468E-04 0.2099372E+01 14.2926 5 HCO3- 0.1120861E-04 0.1307021E-04 0.7974985E+00 4.5310 6 HS- 0.1401584E-06 0.1406239E-06 0.4650661E-02 2.6281 7 H4SiO4 0.2331714E-05 0.3442324E-05 0.3308566E+00 -5.6323 8 Ca++ 0.1757493E-04 0.1768104E-04 0.7086128E+00 14.1987 9 Mg++ 0.1773231E-04 0.1786996E-04 0.4344496E+00 14.2026 10 Fe++ 0.9182883E-09 0.2448549E-08 0.1367426E-03 9.9168 11 Na+ 0.1601723E-03 0.1601898E-03 0.3682690E+01 5.6860 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7403755E-03 -.3637236E-04 -.7040032E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550740E+02 0.1365043E-03 0.0000000E+00 3 Cl- 0.1380014E-03 0.1380014E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2613389E-04 0.2185434E-04 0.4279557E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3956614E-06 0.1406217E-06 -.5362830E-06 0.0000000E+00 7 H4SiO4 0.2192077E-03 0.3442269E-05 0.2157655E-03 0.0000000E+00 8 Ca++ 0.1768076E-04 0.1768076E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3415179E-03 0.1786968E-04 0.3236482E-03 0.0000000E+00 10 Fe++ 0.3236727E-04 0.2448510E-08 0.3236482E-04 0.0000000E+00 11 Na+ 0.1601873E-03 0.1601873E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1084E-18 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0300000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1525E-04 -4.817 0.2435E-02 -2.614 7.479 0.4615E-03 lizardite 0.1079E-03 -3.967 0.2990E-01 -1.524 91.83 0.1148E-01 pyrite 0.1872E-05 -5.728 0.2246E-03 -3.649 0.6898 0.4480E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.032555 g Volume = 0.011991 cm3 Porosity: 98.8151% V(tot) - V(min): 0.10000E+01 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0300000 g log = -1.5229 Original solution: 999.9992902 g Original solution / Rock added: 33333.31 (Water/Rock Ratio), log = 4.5229 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9931E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.7140E-05 1.0005 0.2232E-06 0.2230E-06 CH4,gas 0.2531E-08 1.0008 0.7912E-10 0.7906E-10 H2,gas 0.8309E-05 1.0000 0.2596E-06 0.2596E-06 H2S,gas 0.1103E-06 0.9998 0.3444E-08 0.3445E-08 S2,gas 0.2194E-27 1.0000 0.6855E-29 0.6855E-29 CO,gas 0.5765E-15 1.0000 0.1801E-16 0.1801E-16 SO3,gas 0.8535E-46 1.0000 0.2666E-47 0.2666E-47 O2,gas 0.6916E-02 1.0000 0.2161E-03 0.2161E-03 SO2,gas 0.3090E-23 1.0000 0.9652E-25 0.9652E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.46 -7.65 -2.550 0.10439E+05 -6.651 3 CH4,gas 3.97 -7.13 -11.10 -2.775 0.15146E+05 -10.102 4 H2,gas 9.42 1.83 -7.59 -4.335 0.10349E+05 -6.586 5 H2S,gas -6.90 -16.37 -9.46 -4.731 0.12910E+05 -8.463 6 S2,gas -6.24 -36.40 -30.16 -4.641 0.41152E+05 -29.164 7 CO,gas 5.11 -12.63 -17.74 -5.460 0.24209E+05 -16.744 8 SO3,gas 24.88 -23.70 -48.57 -12.144 0.66269E+05 -47.574 9 O2,gas 66.26 -3.67 -69.92 -46.616 0.95395E+05 -68.923 10 SO2,gas 4.15 -21.87 -26.02 -6.937 0.35492E+05 -25.015 11 HCl,gas 7.30 -13.37 -20.68 -10.338 0.28209E+05 -20.677 19 ankerite -0.28 -4.81 -4.54 -0.756 0.61876E+04 22 aragonite 2.03 -0.27 -2.29 -0.765 0.31301E+04 23 brucite 16.44 14.20 -2.23 -0.447 0.30486E+04 24 calcite 1.87 -0.27 -2.14 -0.712 0.29129E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.63 -2.63 -0.877 0.35888E+04 31 cristobalite -3.11 -5.63 -2.52 -0.840 0.34400E+04 35 diopside 21.68 17.14 -4.54 -0.454 0.61983E+04 37 dolomite,ordered 3.05 -0.53 -3.57 -0.596 0.48768E+04 46 greenalite 22.57 18.49 -4.09 -0.340 0.55737E+04 55 magnesite 2.40 -0.26 -2.66 -0.887 0.36321E+04 56 magnetite 28.64 27.92 -0.72 -0.059 0.98572E+03 59 magnesioferrite 36.36 32.20 -4.16 -0.339 0.56738E+04 70 pyrrhotite -3.74 -6.45 -2.71 -0.902 0.36929E+04 71 pyrrhotiteFe0.875 -6.07 -7.92 -1.85 -0.681 0.25262E+04 72 quartz -3.75 -5.63 -1.88 -0.628 0.25696E+04 77 siderite -1.76 -4.55 -2.79 -0.930 0.38064E+04 81 talc 23.39 20.08 -3.32 -0.195 0.45239E+04 85 tridymite -3.25 -5.63 -2.38 -0.792 0.32435E+04 88 troilite-low -4.00 -6.45 -2.45 -0.815 0.33368E+04 92 wollastonite 13.43 8.57 -4.87 -0.973 0.66374E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.63 -2.12 -0.706 0.28889E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67099E+04 105 dolomite,disordered 4.07 -0.53 -4.59 -0.766 0.62681E+04 106 ferrous-oxide 13.53 9.92 -3.62 -0.904 0.49354E+04 110 silica-amorphous -2.46 -5.63 -3.17 -1.057 0.43254E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0300000 g New total amount of reactant added: 0.0310000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0310000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2707066E-03 Osmotic coef. = 0.9914 True ionic strength = .2903512E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.32330E-09 -9.4904 0.31149E-09 -9.5066 0.96345E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13294E-03 -3.8764 0.96331E+00 -0.0162 4 SO4-- 0.21692E-04 -4.6637 0.19713E-04 -4.7052 0.90878E+00 -0.0415 5 HCO3- 0.11176E-04 -4.9517 0.10766E-04 -4.9680 0.96333E+00 -0.0162 6 HS- 0.14350E-06 -6.8432 0.13823E-06 -6.8594 0.96331E+00 -0.0162 7 H4SiO4 0.21742E-05 -5.6627 0.21742E-05 -5.6627 0.10000E+01 0.0000 8 Ca++ 0.17680E-04 -4.7525 0.16066E-04 -4.7941 0.90867E+00 -0.0416 9 Mg++ 0.17836E-04 -4.7487 0.16206E-04 -4.7903 0.90862E+00 -0.0416 10 Fe++ 0.88707E-09 -9.0520 0.80602E-09 -9.0937 0.90863E+00 -0.0416 11 Na+ 0.16018E-03 -3.7954 0.15430E-03 -3.8116 0.96330E+00 -0.0162 12 HSiO3- 0.10460E-05 -5.9805 0.10076E-05 -5.9967 0.96331E+00 -0.0162 13 Ca(HSiO3)+ 0.17160E-09 -9.7655 0.16530E-09 -9.7817 0.96333E+00 -0.0162 14 Mg(HSiO3)+ 0.30781E-09 -9.5117 0.29652E-09 -9.5279 0.96333E+00 -0.0162 15 NaHSiO3,aq 0.10508E-07 -7.9785 0.10508E-07 -7.9785 0.10000E+01 0.0000 16 CH4,aq 0.97067E-13 -13.0129 0.97061E-13 -13.0130 0.99994E+00 0.0000 21 CO,aq 0.17301E-19 -19.7619 0.17301E-19 -19.7619 0.10000E+01 0.0000 22 CO2,aq 0.73458E-08 -8.1340 0.73453E-08 -8.1340 0.99994E+00 0.0000 23 CO3-2 0.18024E-05 -5.7441 0.16379E-05 -5.7857 0.90875E+00 -0.0416 24 CaCO3,aq 0.55720E-07 -7.2540 0.55720E-07 -7.2540 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.19952E-08 -8.7000 0.19220E-08 -8.7162 0.96333E+00 -0.0162 26 CaCl+ 0.11287E-08 -8.9474 0.10873E-08 -8.9636 0.96333E+00 -0.0162 27 CaCl2,aq 0.64099E-13 -13.1931 0.64099E-13 -13.1931 0.10000E+01 0.0000 28 CaOH+ 0.78435E-08 -8.1055 0.75558E-08 -8.1217 0.96333E+00 -0.0162 29 CaSO4,aq 0.40763E-07 -7.3897 0.40763E-07 -7.3897 0.10000E+01 0.0000 30 HCl,aq 0.81212E-14 -14.0904 0.81212E-14 -14.0904 0.10000E+01 0.0000 35 FeCl+ 0.76741E-13 -13.1150 0.73927E-13 -13.1312 0.96333E+00 -0.0162 38 FeO,aq 0.32797E-10 -10.4842 0.32797E-10 -10.4842 0.10000E+01 0.0000 39 FeOH+ 0.13070E-08 -8.8837 0.12591E-08 -8.8999 0.96333E+00 -0.0162 40 HFeO2- 0.17368E-09 -9.7603 0.16730E-09 -9.7765 0.96331E+00 -0.0162 41 FeO+ 0.11609E-14 -14.9352 0.11184E-14 -14.9514 0.96333E+00 -0.0162 43 FeO2- 0.12689E-11 -11.8966 0.12224E-11 -11.9128 0.96331E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20415E-09 -9.6900 0.20414E-09 -9.6901 0.99994E+00 0.0000 46 MgCO3,aq 0.25210E-07 -7.5984 0.25210E-07 -7.5984 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19623E-08 -8.7072 0.18903E-08 -8.7235 0.96333E+00 -0.0162 48 MgCl+ 0.16352E-08 -8.7864 0.15753E-08 -8.8026 0.96333E+00 -0.0162 49 MgOH+ 0.11202E-06 -6.9507 0.10791E-06 -6.9669 0.96333E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.31066E-08 -8.5077 0.31066E-08 -8.5077 0.10000E+01 0.0000 53 OH- 0.33987E-04 -4.4687 0.32739E-04 -4.4849 0.96330E+00 -0.0162 56 H2S,aq 0.41663E-09 -9.3802 0.41661E-09 -9.3803 0.99994E+00 0.0000 57 S2-2 0.14883E-16 -16.8273 0.13525E-16 -16.8689 0.90875E+00 -0.0416 63 SO3-2 0.13548E-14 -14.8681 0.12314E-14 -14.9096 0.90894E+00 -0.0415 64 HSO3- 0.63126E-17 -17.1998 0.60810E-17 -17.2160 0.96331E+00 -0.0162 65 HSO4- 0.60274E-12 -12.2199 0.58064E-12 -12.2361 0.96334E+00 -0.0162 67 S2O3-2 0.55719E-16 -16.2540 0.50635E-16 -16.2955 0.90875E+00 -0.0416 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3233024E-09 -.3704390E-04 -.3733761E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379983E-03 0.1380045E-03 0.4892619E+01 5.6302 4 SO4-- 0.2169220E-04 0.2173291E-04 0.2087674E+01 14.3079 5 HCO3- 0.1117558E-04 0.1307021E-04 0.7974986E+00 4.5386 6 HS- 0.1434989E-06 0.1439664E-06 0.4761202E-02 2.6472 7 H4SiO4 0.2174245E-05 0.3231253E-05 0.3105696E+00 -5.6627 8 Ca++ 0.1768041E-04 0.1778804E-04 0.7129009E+00 14.2190 9 Mg++ 0.1783577E-04 0.1797691E-04 0.4370496E+00 14.2228 10 Fe++ 0.8870663E-09 0.2403415E-08 0.1342220E-03 9.9195 11 Na+ 0.1601767E-03 0.1601937E-03 0.3682780E+01 5.6949 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7654894E-03 -.3704331E-04 -.7284461E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550739E+02 0.1412160E-03 0.0000000E+00 3 Cl- 0.1380023E-03 0.1380023E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2615487E-04 0.2173256E-04 0.4422316E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4088501E-06 0.1439640E-06 -.5528141E-06 0.0000000E+00 7 H4SiO4 0.2265146E-03 0.3231201E-05 0.2232834E-03 0.0000000E+00 8 Ca++ 0.1778775E-04 0.1778775E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3529018E-03 0.1797662E-04 0.3349252E-03 0.0000000E+00 10 Fe++ 0.3344618E-04 0.2403376E-08 0.3344377E-04 0.0000000E+00 11 Na+ 0.1601911E-03 0.1601911E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0310000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1575E-04 -4.803 0.2516E-02 -2.599 7.469 0.4769E-03 lizardite 0.1116E-03 -3.952 0.3094E-01 -1.510 91.84 0.1189E-01 pyrite 0.1935E-05 -5.713 0.2321E-03 -3.634 0.6891 0.4632E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.033685 g Volume = 0.012408 cm3 Porosity: 98.7744% V(tot) - V(min): 0.99999E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0310000 g log = -1.5086 Original solution: 999.9992902 g Original solution / Rock added: 32258.04 (Water/Rock Ratio), log = 4.5086 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9932E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6976E-05 1.0005 0.2180E-06 0.2179E-06 CH4,gas 0.2598E-08 1.0008 0.8122E-10 0.8116E-10 H2,gas 0.8414E-05 1.0000 0.2628E-06 0.2628E-06 H2S,gas 0.1106E-06 0.9998 0.3454E-08 0.3455E-08 S2,gas 0.2154E-27 1.0000 0.6728E-29 0.6728E-29 CO,gas 0.5703E-15 1.0000 0.1781E-16 0.1781E-16 SO3,gas 0.8148E-46 1.0000 0.2545E-47 0.2545E-47 O2,gas 0.6748E-02 1.0000 0.2108E-03 0.2108E-03 SO2,gas 0.2986E-23 1.0000 0.9328E-25 0.9328E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.47 -7.66 -2.554 0.10453E+05 -6.662 3 CH4,gas 3.97 -7.12 -11.09 -2.773 0.15130E+05 -10.090 4 H2,gas 9.42 1.84 -7.58 -4.332 0.10342E+05 -6.580 5 H2S,gas -6.90 -16.37 -9.46 -4.731 0.12908E+05 -8.462 6 S2,gas -6.24 -36.41 -30.17 -4.642 0.41163E+05 -29.172 7 CO,gas 5.11 -12.64 -17.75 -5.461 0.24215E+05 -16.749 8 SO3,gas 24.88 -23.72 -48.59 -12.149 0.66297E+05 -47.594 9 O2,gas 66.26 -3.68 -69.93 -46.623 0.95410E+05 -68.934 10 SO2,gas 4.15 -21.88 -26.03 -6.941 0.35513E+05 -25.030 11 HCl,gas 7.30 -13.38 -20.69 -10.343 0.28221E+05 -20.686 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61839E+04 22 aragonite 2.03 -0.26 -2.28 -0.761 0.31163E+04 23 brucite 16.44 14.22 -2.21 -0.443 0.30210E+04 24 calcite 1.87 -0.26 -2.12 -0.708 0.28990E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.66 -2.66 -0.887 0.36302E+04 31 cristobalite -3.11 -5.66 -2.55 -0.851 0.34814E+04 35 diopside 21.68 17.12 -4.56 -0.456 0.62258E+04 37 dolomite,ordered 3.05 -0.51 -3.55 -0.592 0.48492E+04 46 greenalite 22.57 18.43 -4.14 -0.345 0.56455E+04 55 magnesite 2.40 -0.25 -2.65 -0.884 0.36184E+04 56 magnetite 28.64 27.92 -0.72 -0.059 0.98204E+03 59 magnesioferrite 36.36 32.22 -4.14 -0.338 0.56461E+04 70 pyrrhotite -3.74 -6.45 -2.70 -0.901 0.36873E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.85 -0.680 0.25221E+04 72 quartz -3.75 -5.66 -1.91 -0.638 0.26111E+04 77 siderite -1.76 -4.56 -2.80 -0.933 0.38166E+04 81 talc 23.39 20.02 -3.38 -0.199 0.46068E+04 85 tridymite -3.25 -5.66 -2.41 -0.803 0.32850E+04 88 troilite-low -4.00 -6.45 -2.44 -0.814 0.33313E+04 92 wollastonite 13.43 8.56 -4.88 -0.975 0.66511E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.66 -2.15 -0.716 0.29303E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67097E+04 105 dolomite,disordered 4.07 -0.51 -4.57 -0.762 0.62405E+04 106 ferrous-oxide 13.53 9.92 -3.61 -0.904 0.49317E+04 110 silica-amorphous -2.46 -5.66 -3.20 -1.067 0.43669E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0310000 g New total amount of reactant added: 0.0320000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0320000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2709199E-03 Osmotic coef. = 0.9914 True ionic strength = .2909327E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.31669E-09 -9.4994 0.30511E-09 -9.5155 0.96343E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96329E+00 -0.0162 4 SO4-- 0.21570E-04 -4.6661 0.19601E-04 -4.7077 0.90871E+00 -0.0416 5 HCO3- 0.11142E-04 -4.9531 0.10733E-04 -4.9693 0.96331E+00 -0.0162 6 HS- 0.14696E-06 -6.8328 0.14157E-06 -6.8490 0.96329E+00 -0.0162 7 H4SiO4 0.20240E-05 -5.6938 0.20240E-05 -5.6938 0.10000E+01 0.0000 8 Ca++ 0.17786E-04 -4.7499 0.16160E-04 -4.7915 0.90861E+00 -0.0416 9 Mg++ 0.17952E-04 -4.7459 0.16310E-04 -4.7875 0.90855E+00 -0.0416 10 Fe++ 0.85656E-09 -9.0672 0.77824E-09 -9.1089 0.90857E+00 -0.0416 11 Na+ 0.16018E-03 -3.7954 0.15430E-03 -3.8116 0.96329E+00 -0.0162 12 HSiO3- 0.99409E-06 -6.0026 0.95760E-06 -6.0188 0.96329E+00 -0.0162 13 Ca(HSiO3)+ 0.16404E-09 -9.7851 0.15802E-09 -9.8013 0.96331E+00 -0.0162 14 Mg(HSiO3)+ 0.29440E-09 -9.5311 0.28360E-09 -9.5473 0.96331E+00 -0.0162 15 NaHSiO3,aq 0.99863E-08 -8.0006 0.99863E-08 -8.0006 0.10000E+01 0.0000 16 CH4,aq 0.99669E-13 -13.0014 0.99663E-13 -13.0015 0.99994E+00 0.0000 21 CO,aq 0.17109E-19 -19.7668 0.17109E-19 -19.7668 0.10000E+01 0.0000 22 CO2,aq 0.71734E-08 -8.1443 0.71730E-08 -8.1443 0.99994E+00 0.0000 23 CO3-2 0.18346E-05 -5.7365 0.16670E-05 -5.7781 0.90868E+00 -0.0416 24 CaCO3,aq 0.57045E-07 -7.2438 0.57045E-07 -7.2438 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20009E-08 -8.6988 0.19274E-08 -8.7150 0.96331E+00 -0.0162 26 CaCl+ 0.11354E-08 -8.9449 0.10937E-08 -8.9611 0.96331E+00 -0.0162 27 CaCl2,aq 0.64475E-13 -13.1906 0.64475E-13 -13.1906 0.10000E+01 0.0000 28 CaOH+ 0.80546E-08 -8.0940 0.77591E-08 -8.1102 0.96331E+00 -0.0162 29 CaSO4,aq 0.40769E-07 -7.3897 0.40769E-07 -7.3897 0.10000E+01 0.0000 30 HCl,aq 0.79550E-14 -14.0994 0.79550E-14 -14.0994 0.10000E+01 0.0000 35 FeCl+ 0.74097E-13 -13.1302 0.71378E-13 -13.1464 0.96331E+00 -0.0162 38 FeO,aq 0.33003E-10 -10.4814 0.33003E-10 -10.4814 0.10000E+01 0.0000 39 FeOH+ 0.12883E-08 -8.8900 0.12411E-08 -8.9062 0.96331E+00 -0.0162 40 HFeO2- 0.17842E-09 -9.7485 0.17187E-09 -9.7648 0.96329E+00 -0.0162 41 FeO+ 0.11372E-14 -14.9442 0.10955E-14 -14.9604 0.96331E+00 -0.0162 43 FeO2- 0.12954E-11 -11.8876 0.12479E-11 -11.9038 0.96329E+00 -0.0162 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20673E-09 -9.6846 0.20672E-09 -9.6846 0.99994E+00 0.0000 46 MgCO3,aq 0.25822E-07 -7.5880 0.25822E-07 -7.5880 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19689E-08 -8.7058 0.18966E-08 -8.7220 0.96331E+00 -0.0162 48 MgCl+ 0.16457E-08 -8.7836 0.15853E-08 -8.7999 0.96331E+00 -0.0162 49 MgOH+ 0.11509E-06 -6.9390 0.11087E-06 -6.9552 0.96331E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.31715E-08 -8.4987 0.31715E-08 -8.4987 0.10000E+01 0.0000 53 OH- 0.34697E-04 -4.4597 0.33423E-04 -4.4760 0.96328E+00 -0.0162 56 H2S,aq 0.41794E-09 -9.3789 0.41792E-09 -9.3789 0.99994E+00 0.0000 57 S2-2 0.15415E-16 -16.8121 0.14007E-16 -16.8536 0.90868E+00 -0.0416 63 SO3-2 0.13642E-14 -14.8651 0.12399E-14 -14.9066 0.90888E+00 -0.0415 64 HSO3- 0.62260E-17 -17.2058 0.59975E-17 -17.2220 0.96329E+00 -0.0162 65 HSO4- 0.58705E-12 -12.2313 0.56552E-12 -12.2475 0.96332E+00 -0.0162 67 S2O3-2 0.55581E-16 -16.2551 0.50505E-16 -16.2967 0.90868E+00 -0.0416 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3166925E-09 -.3773973E-04 -.3803896E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999871E+06 0.0000 3 Cl- 0.1379992E-03 0.1380054E-03 0.4892652E+01 5.6392 4 SO4-- 0.2157042E-04 0.2161114E-04 0.2075977E+01 14.3234 5 HCO3- 0.1114163E-04 0.1307021E-04 0.7974988E+00 4.5463 6 HS- 0.1469598E-06 0.1474292E-06 0.4875724E-02 2.6665 7 H4SiO4 0.2023980E-05 0.3028514E-05 0.2910835E+00 -5.6938 8 Ca++ 0.1778586E-04 0.1789503E-04 0.7171890E+00 14.2395 9 Mg++ 0.1795152E-04 0.1809635E-04 0.4399535E+00 14.2435 10 Fe++ 0.8565554E-09 0.2359219E-08 0.1317538E-03 9.9222 11 Na+ 0.1601810E-03 0.1601976E-03 0.3682870E+01 5.7039 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7906032E-03 -.3773912E-04 -.7528641E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550738E+02 0.1459237E-03 0.0000000E+00 3 Cl- 0.1380032E-03 0.1380032E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2617585E-04 0.2161079E-04 0.4565066E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4220388E-06 0.1474268E-06 -.5694656E-06 0.0000000E+00 7 H4SiO4 0.2338216E-03 0.3028465E-05 0.2307931E-03 0.0000000E+00 8 Ca++ 0.1789474E-04 0.1789474E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3642857E-03 0.1809605E-04 0.3461897E-03 0.0000000E+00 10 Fe++ 0.3452509E-04 0.2359180E-08 0.3452273E-04 0.0000000E+00 11 Na+ 0.1601950E-03 0.1601950E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5421E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0320000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1626E-04 -4.789 0.2597E-02 -2.586 7.460 0.4923E-03 lizardite 0.1154E-03 -3.938 0.3198E-01 -1.495 91.85 0.1228E-01 pyrite 0.1998E-05 -5.699 0.2397E-03 -3.620 0.6885 0.4782E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.034814 g Volume = 0.012825 cm3 Porosity: 98.7337% V(tot) - V(min): 0.99998E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0320000 g log = -1.4949 Original solution: 999.9992902 g Original solution / Rock added: 31249.98 (Water/Rock Ratio), log = 4.4948 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9934E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6813E-05 1.0005 0.2129E-06 0.2128E-06 CH4,gas 0.2668E-08 1.0008 0.8340E-10 0.8333E-10 H2,gas 0.8522E-05 1.0000 0.2661E-06 0.2661E-06 H2S,gas 0.1110E-06 0.9998 0.3465E-08 0.3466E-08 S2,gas 0.2114E-27 1.0000 0.6603E-29 0.6603E-29 CO,gas 0.5640E-15 1.0000 0.1761E-16 0.1761E-16 SO3,gas 0.7775E-46 1.0000 0.2428E-47 0.2428E-47 O2,gas 0.6582E-02 1.0000 0.2055E-03 0.2055E-03 SO2,gas 0.2886E-23 1.0000 0.9011E-25 0.9011E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.48 -7.67 -2.557 0.10467E+05 -6.672 3 CH4,gas 3.97 -7.11 -11.08 -2.770 0.15115E+05 -10.079 4 H2,gas 9.42 1.84 -7.57 -4.329 0.10334E+05 -6.575 5 H2S,gas -6.90 -16.36 -9.46 -4.730 0.12906E+05 -8.460 6 S2,gas -6.24 -36.42 -30.18 -4.643 0.41175E+05 -29.180 7 CO,gas 5.11 -12.64 -17.75 -5.463 0.24222E+05 -16.754 8 SO3,gas 24.88 -23.74 -48.61 -12.154 0.66324E+05 -47.615 9 O2,gas 66.26 -3.69 -69.95 -46.630 0.95425E+05 -68.945 10 SO2,gas 4.15 -21.90 -26.05 -6.945 0.35533E+05 -25.045 11 HCl,gas 7.30 -13.39 -20.69 -10.347 0.28233E+05 -20.695 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61803E+04 22 aragonite 2.03 -0.25 -2.27 -0.758 0.31024E+04 23 brucite 16.44 14.24 -2.19 -0.439 0.29927E+04 24 calcite 1.87 -0.25 -2.11 -0.705 0.28851E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.69 -2.69 -0.897 0.36727E+04 31 cristobalite -3.11 -5.69 -2.58 -0.861 0.35239E+04 35 diopside 21.68 17.10 -4.58 -0.458 0.62544E+04 37 dolomite,ordered 3.05 -0.49 -3.53 -0.589 0.48210E+04 46 greenalite 22.57 18.38 -4.19 -0.349 0.57192E+04 55 magnesite 2.40 -0.24 -2.64 -0.881 0.36042E+04 56 magnetite 28.64 27.92 -0.72 -0.059 0.97832E+03 59 magnesioferrite 36.36 32.24 -4.12 -0.336 0.56178E+04 70 pyrrhotite -3.74 -6.44 -2.70 -0.900 0.36818E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.85 -0.679 0.25179E+04 72 quartz -3.75 -5.69 -1.94 -0.648 0.26535E+04 77 siderite -1.76 -4.56 -2.81 -0.935 0.38270E+04 81 talc 23.39 19.96 -3.44 -0.202 0.46917E+04 85 tridymite -3.25 -5.69 -2.44 -0.813 0.33274E+04 88 troilite-low -4.00 -6.44 -2.44 -0.813 0.33257E+04 92 wollastonite 13.43 8.55 -4.89 -0.977 0.66656E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.69 -2.18 -0.726 0.29727E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04 105 dolomite,disordered 4.07 -0.49 -4.55 -0.759 0.62123E+04 106 ferrous-oxide 13.53 9.92 -3.61 -0.903 0.49280E+04 110 silica-amorphous -2.46 -5.69 -3.23 -1.077 0.44093E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0320000 g New total amount of reactant added: 0.0330000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0330000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2711589E-03 Osmotic coef. = 0.9914 True ionic strength = .2915528E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.31015E-09 -9.5084 0.29880E-09 -9.5246 0.96341E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96327E+00 -0.0163 4 SO4-- 0.21449E-04 -4.6686 0.19489E-04 -4.7102 0.90863E+00 -0.0416 5 HCO3- 0.11107E-04 -4.9544 0.10699E-04 -4.9707 0.96329E+00 -0.0162 6 HS- 0.15054E-06 -6.8223 0.14501E-06 -6.8386 0.96327E+00 -0.0163 7 H4SiO4 0.18810E-05 -5.7256 0.18810E-05 -5.7256 0.10000E+01 0.0000 8 Ca++ 0.17891E-04 -4.7474 0.16255E-04 -4.7890 0.90853E+00 -0.0417 9 Mg++ 0.18080E-04 -4.7428 0.16425E-04 -4.7845 0.90848E+00 -0.0417 10 Fe++ 0.82677E-09 -9.0826 0.75112E-09 -9.1243 0.90849E+00 -0.0417 11 Na+ 0.16019E-03 -3.7954 0.15430E-03 -3.8116 0.96327E+00 -0.0163 12 HSiO3- 0.94339E-06 -6.0253 0.90874E-06 -6.0416 0.96327E+00 -0.0163 13 Ca(HSiO3)+ 0.15658E-09 -9.8053 0.15083E-09 -9.8215 0.96329E+00 -0.0162 14 Mg(HSiO3)+ 0.28136E-09 -9.5507 0.27103E-09 -9.5670 0.96329E+00 -0.0162 15 NaHSiO3,aq 0.94768E-08 -8.0233 0.94768E-08 -8.0233 0.10000E+01 0.0000 16 CH4,aq 0.10236E-12 -12.9899 0.10236E-12 -12.9899 0.99994E+00 0.0000 21 CO,aq 0.16915E-19 -19.7717 0.16915E-19 -19.7717 0.10000E+01 0.0000 22 CO2,aq 0.70029E-08 -8.1547 0.70025E-08 -8.1547 0.99994E+00 0.0000 23 CO3-2 0.18676E-05 -5.7287 0.16969E-05 -5.7703 0.90861E+00 -0.0416 24 CaCO3,aq 0.58406E-07 -7.2335 0.58406E-07 -7.2335 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20063E-08 -8.6976 0.19326E-08 -8.7139 0.96329E+00 -0.0162 26 CaCl+ 0.11420E-08 -8.9423 0.11001E-08 -8.9586 0.96329E+00 -0.0162 27 CaCl2,aq 0.64850E-13 -13.1881 0.64850E-13 -13.1881 0.10000E+01 0.0000 28 CaOH+ 0.82730E-08 -8.0823 0.79693E-08 -8.0986 0.96329E+00 -0.0162 29 CaSO4,aq 0.40773E-07 -7.3896 0.40773E-07 -7.3896 0.10000E+01 0.0000 30 HCl,aq 0.77903E-14 -14.1084 0.77903E-14 -14.1084 0.10000E+01 0.0000 35 FeCl+ 0.71515E-13 -13.1456 0.68890E-13 -13.1618 0.96329E+00 -0.0162 38 FeO,aq 0.33213E-10 -10.4787 0.33213E-10 -10.4787 0.10000E+01 0.0000 39 FeOH+ 0.12697E-08 -8.8963 0.12231E-08 -8.9125 0.96329E+00 -0.0162 40 HFeO2- 0.18335E-09 -9.7367 0.17662E-09 -9.7530 0.96327E+00 -0.0163 41 FeO+ 0.11137E-14 -14.9532 0.10728E-14 -14.9695 0.96329E+00 -0.0162 43 FeO2- 0.13228E-11 -11.8785 0.12743E-11 -11.8947 0.96327E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.20937E-09 -9.6791 0.20935E-09 -9.6791 0.99994E+00 0.0000 46 MgCO3,aq 0.26471E-07 -7.5772 0.26471E-07 -7.5772 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19766E-08 -8.7041 0.19040E-08 -8.7203 0.96329E+00 -0.0162 48 MgCl+ 0.16574E-08 -8.7806 0.15965E-08 -8.7968 0.96329E+00 -0.0162 49 MgOH+ 0.11836E-06 -6.9268 0.11401E-06 -6.9431 0.96329E+00 -0.0162 50 NaCl,aq 0.34184E-08 -8.4662 0.34184E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.32386E-08 -8.4896 0.32386E-08 -8.4896 0.10000E+01 0.0000 53 OH- 0.35431E-04 -4.4506 0.34129E-04 -4.4669 0.96326E+00 -0.0163 56 H2S,aq 0.41927E-09 -9.3775 0.41924E-09 -9.3775 0.99994E+00 0.0000 57 S2-2 0.15973E-16 -16.7966 0.14513E-16 -16.8382 0.90861E+00 -0.0416 63 SO3-2 0.13738E-14 -14.8621 0.12485E-14 -14.9036 0.90880E+00 -0.0415 64 HSO3- 0.61398E-17 -17.2118 0.59143E-17 -17.2281 0.96327E+00 -0.0163 65 HSO4- 0.57163E-12 -12.2429 0.55065E-12 -12.2591 0.96330E+00 -0.0162 67 S2O3-2 0.55442E-16 -16.2562 0.50375E-16 -16.2978 0.90861E+00 -0.0416 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3101470E-09 -.3846094E-04 -.3876589E-01 0.0000 2 H2O 0.1000000E+01 0.5550828E+02 0.9999872E+06 0.0000 3 Cl- 0.1380001E-03 0.1380064E-03 0.4892685E+01 5.6482 4 SO4-- 0.2144866E-04 0.2148938E-04 0.2064281E+01 14.3390 5 HCO3- 0.1110677E-04 0.1307021E-04 0.7974989E+00 4.5540 6 HS- 0.1505439E-06 0.1510153E-06 0.4994320E-02 2.6860 7 H4SiO4 0.1880978E-05 0.2834281E-05 0.2724150E+00 -5.7256 8 Ca++ 0.1789127E-04 0.1800202E-04 0.7214770E+00 14.2602 9 Mg++ 0.1807981E-04 0.1822855E-04 0.4431675E+00 14.2647 10 Fe++ 0.8267732E-09 0.2316000E-08 0.1293402E-03 9.9249 11 Na+ 0.1601854E-03 0.1602015E-03 0.3682959E+01 5.7130 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8157171E-03 -.3846032E-04 -.7772568E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550738E+02 0.1506272E-03 0.0000000E+00 3 Cl- 0.1380041E-03 0.1380041E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2619684E-04 0.2148903E-04 0.4707808E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4352275E-06 0.1510128E-06 -.5862403E-06 0.0000000E+00 7 H4SiO4 0.2411285E-03 0.2834235E-05 0.2382943E-03 0.0000000E+00 8 Ca++ 0.1800173E-04 0.1800173E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3756696E-03 0.1822825E-04 0.3574414E-03 0.0000000E+00 10 Fe++ 0.3560400E-04 0.2315963E-08 0.3560168E-04 0.0000000E+00 11 Na+ 0.1601989E-03 0.1601989E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4066E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0330000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1677E-04 -4.775 0.2678E-02 -2.572 7.452 0.5076E-03 lizardite 0.1191E-03 -3.924 0.3302E-01 -1.481 91.86 0.1268E-01 pyrite 0.2061E-05 -5.686 0.2473E-03 -3.607 0.6879 0.4933E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.035942 g Volume = 0.013241 cm3 Porosity: 98.6931% V(tot) - V(min): 0.99996E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0330000 g log = -1.4815 Original solution: 999.9992902 g Original solution / Rock added: 30303.01 (Water/Rock Ratio), log = 4.4815 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9936E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6652E-05 1.0005 0.2078E-06 0.2077E-06 CH4,gas 0.2741E-08 1.0008 0.8565E-10 0.8559E-10 H2,gas 0.8632E-05 1.0000 0.2695E-06 0.2695E-06 H2S,gas 0.1114E-06 0.9998 0.3476E-08 0.3477E-08 S2,gas 0.2075E-27 1.0000 0.6478E-29 0.6478E-29 CO,gas 0.5578E-15 1.0000 0.1742E-16 0.1742E-16 SO3,gas 0.7415E-46 1.0000 0.2315E-47 0.2315E-47 O2,gas 0.6418E-02 1.0000 0.2004E-03 0.2004E-03 SO2,gas 0.2787E-23 1.0000 0.8703E-25 0.8703E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.50 -7.68 -2.561 0.10481E+05 -6.682 3 CH4,gas 3.97 -7.10 -11.07 -2.767 0.15099E+05 -10.067 4 H2,gas 9.42 1.85 -7.57 -4.325 0.10327E+05 -6.569 5 H2S,gas -6.90 -16.36 -9.46 -4.729 0.12905E+05 -8.459 6 S2,gas -6.24 -36.42 -30.19 -4.644 0.41186E+05 -29.189 7 CO,gas 5.11 -12.65 -17.76 -5.464 0.24228E+05 -16.759 8 SO3,gas 24.88 -23.76 -48.64 -12.159 0.66353E+05 -47.635 9 O2,gas 66.26 -3.70 -69.96 -46.637 0.95440E+05 -68.956 10 SO2,gas 4.15 -21.91 -26.06 -6.949 0.35554E+05 -25.060 11 HCl,gas 7.30 -13.40 -20.70 -10.352 0.28246E+05 -20.704 19 ankerite -0.28 -4.81 -4.53 -0.755 0.61769E+04 22 aragonite 2.03 -0.24 -2.26 -0.755 0.30884E+04 23 brucite 16.44 14.26 -2.17 -0.434 0.29638E+04 24 calcite 1.87 -0.24 -2.10 -0.701 0.28711E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.73 -2.72 -0.908 0.37161E+04 31 cristobalite -3.11 -5.73 -2.61 -0.872 0.35673E+04 35 diopside 21.68 17.07 -4.61 -0.461 0.62841E+04 37 dolomite,ordered 3.05 -0.47 -3.51 -0.585 0.47924E+04 46 greenalite 22.57 18.32 -4.25 -0.354 0.57948E+04 55 magnesite 2.40 -0.23 -2.63 -0.877 0.35895E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.97457E+03 59 magnesioferrite 36.36 32.27 -4.10 -0.334 0.55889E+04 70 pyrrhotite -3.74 -6.44 -2.69 -0.898 0.36761E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.84 -0.678 0.25136E+04 72 quartz -3.75 -5.73 -1.98 -0.659 0.26969E+04 77 siderite -1.76 -4.57 -2.81 -0.938 0.38375E+04 81 talc 23.39 19.89 -3.50 -0.206 0.47785E+04 85 tridymite -3.25 -5.73 -2.47 -0.824 0.33708E+04 88 troilite-low -4.00 -6.44 -2.43 -0.811 0.33201E+04 92 wollastonite 13.43 8.53 -4.90 -0.979 0.66808E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.73 -2.21 -0.737 0.30162E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04 105 dolomite,disordered 4.07 -0.47 -4.53 -0.755 0.61837E+04 106 ferrous-oxide 13.53 9.92 -3.61 -0.902 0.49242E+04 110 silica-amorphous -2.46 -5.73 -3.26 -1.088 0.44527E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0330000 g New total amount of reactant added: 0.0340000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3002E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0340000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2714239E-03 Osmotic coef. = 0.9914 True ionic strength = .2922119E-03 Chg. balance for total moles = 0.3002E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.30367E-09 -9.5176 0.29255E-09 -9.5338 0.96339E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96325E+00 -0.0163 4 SO4-- 0.21327E-04 -4.6711 0.19377E-04 -4.7127 0.90856E+00 -0.0416 5 HCO3- 0.11071E-04 -4.9558 0.10664E-04 -4.9721 0.96327E+00 -0.0163 6 HS- 0.15425E-06 -6.8118 0.14859E-06 -6.8280 0.96325E+00 -0.0163 7 H4SiO4 0.17453E-05 -5.7581 0.17453E-05 -5.7581 0.10000E+01 0.0000 8 Ca++ 0.17997E-04 -4.7448 0.16349E-04 -4.7865 0.90845E+00 -0.0417 9 Mg++ 0.18221E-04 -4.7394 0.16552E-04 -4.7812 0.90840E+00 -0.0417 10 Fe++ 0.79774E-09 -9.0981 0.72468E-09 -9.1399 0.90841E+00 -0.0417 11 Na+ 0.16019E-03 -3.7954 0.15430E-03 -3.8116 0.96325E+00 -0.0163 12 HSiO3- 0.89403E-06 -6.0486 0.86117E-06 -6.0649 0.96325E+00 -0.0163 13 Ca(HSiO3)+ 0.14925E-09 -9.8261 0.14377E-09 -9.8423 0.96327E+00 -0.0163 14 Mg(HSiO3)+ 0.26870E-09 -9.5707 0.25883E-09 -9.5870 0.96327E+00 -0.0163 15 NaHSiO3,aq 0.89808E-08 -8.0467 0.89808E-08 -8.0467 0.10000E+01 0.0000 16 CH4,aq 0.10515E-12 -12.9782 0.10514E-12 -12.9782 0.99994E+00 0.0000 21 CO,aq 0.16721E-19 -19.7767 0.16721E-19 -19.7767 0.10000E+01 0.0000 22 CO2,aq 0.68343E-08 -8.1653 0.68339E-08 -8.1653 0.99994E+00 0.0000 23 CO3-2 0.19014E-05 -5.7209 0.17275E-05 -5.7626 0.90853E+00 -0.0417 24 CaCO3,aq 0.59804E-07 -7.2233 0.59804E-07 -7.2233 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20114E-08 -8.6965 0.19375E-08 -8.7128 0.96327E+00 -0.0163 26 CaCl+ 0.11486E-08 -8.9398 0.11065E-08 -8.9561 0.96327E+00 -0.0163 27 CaCl2,aq 0.65225E-13 -13.1856 0.65225E-13 -13.1856 0.10000E+01 0.0000 28 CaOH+ 0.84988E-08 -8.0706 0.81866E-08 -8.0869 0.96327E+00 -0.0163 29 CaSO4,aq 0.40773E-07 -7.3896 0.40773E-07 -7.3896 0.10000E+01 0.0000 30 HCl,aq 0.76274E-14 -14.1176 0.76274E-14 -14.1176 0.10000E+01 0.0000 35 FeCl+ 0.68998E-13 -13.1612 0.66464E-13 -13.1774 0.96327E+00 -0.0163 38 FeO,aq 0.33427E-10 -10.4759 0.33427E-10 -10.4759 0.10000E+01 0.0000 39 FeOH+ 0.12512E-08 -8.9027 0.12053E-08 -8.9189 0.96327E+00 -0.0163 40 HFeO2- 0.18847E-09 -9.7247 0.18155E-09 -9.7410 0.96325E+00 -0.0163 41 FeO+ 0.10904E-14 -14.9624 0.10504E-14 -14.9786 0.96327E+00 -0.0163 43 FeO2- 0.13511E-11 -11.8693 0.13015E-11 -11.8856 0.96325E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21206E-09 -9.6735 0.21205E-09 -9.6736 0.99994E+00 0.0000 46 MgCO3,aq 0.27156E-07 -7.5661 0.27156E-07 -7.5661 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19854E-08 -8.7021 0.19125E-08 -8.7184 0.96327E+00 -0.0163 48 MgCl+ 0.16702E-08 -8.7772 0.16088E-08 -8.7935 0.96327E+00 -0.0163 49 MgOH+ 0.12182E-06 -6.9143 0.11734E-06 -6.9305 0.96327E+00 -0.0163 50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.33077E-08 -8.4805 0.33077E-08 -8.4805 0.10000E+01 0.0000 53 OH- 0.36188E-04 -4.4414 0.34858E-04 -4.4577 0.96324E+00 -0.0163 56 H2S,aq 0.42061E-09 -9.3761 0.42059E-09 -9.3761 0.99994E+00 0.0000 57 S2-2 0.16557E-16 -16.7810 0.15043E-16 -16.8227 0.90853E+00 -0.0417 63 SO3-2 0.13836E-14 -14.8590 0.12573E-14 -14.9006 0.90873E+00 -0.0416 64 HSO3- 0.60540E-17 -17.2180 0.58315E-17 -17.2342 0.96325E+00 -0.0163 65 HSO4- 0.55647E-12 -12.2546 0.53604E-12 -12.2708 0.96328E+00 -0.0162 67 S2O3-2 0.55304E-16 -16.2572 0.50246E-16 -16.2989 0.90853E+00 -0.0417 Charge balance for all species = 0.2991E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3036720E-09 -.3920795E-04 -.3951882E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380011E-03 0.1380073E-03 0.4892718E+01 5.6574 4 SO4-- 0.2132691E-04 0.2136763E-04 0.2052585E+01 14.3549 5 HCO3- 0.1107101E-04 0.1307022E-04 0.7974990E+00 4.5617 6 HS- 0.1542535E-06 0.1547268E-06 0.5117068E-02 2.7058 7 H4SiO4 0.1745268E-05 0.2648694E-05 0.2545774E+00 -5.7581 8 Ca++ 0.1799663E-04 0.1810902E-04 0.7257651E+00 14.2811 9 Mg++ 0.1822082E-04 0.1837372E-04 0.4466969E+00 14.2864 10 Fe++ 0.7977376E-09 0.2273801E-08 0.1269835E-03 9.9277 11 Na+ 0.1601897E-03 0.1602054E-03 0.3683049E+01 5.7222 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8408309E-03 -.3920730E-04 -.8016236E-03 0.0000000E+00 2 H2O 0.5550753E+02 0.5550737E+02 0.1553266E-03 0.0000000E+00 3 Cl- 0.1380050E-03 0.1380050E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2621782E-04 0.2136727E-04 0.4850541E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4484162E-06 0.1547243E-06 -.6031405E-06 0.0000000E+00 7 H4SiO4 0.2484354E-03 0.2648650E-05 0.2457868E-03 0.0000000E+00 8 Ca++ 0.1810872E-04 0.1810872E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3870536E-03 0.1837342E-04 0.3686802E-03 0.0000000E+00 10 Fe++ 0.3668290E-04 0.2273763E-08 0.3668063E-04 0.0000000E+00 11 Na+ 0.1602028E-03 0.1602028E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6776E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0340000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1728E-04 -4.762 0.2759E-02 -2.559 7.444 0.5230E-03 lizardite 0.1229E-03 -3.910 0.3405E-01 -1.468 91.87 0.1308E-01 pyrite 0.2124E-05 -5.673 0.2548E-03 -3.594 0.6874 0.5084E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.037069 g Volume = 0.013657 cm3 Porosity: 98.6527% V(tot) - V(min): 0.99994E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0340000 g log = -1.4685 Original solution: 999.9992902 g Original solution / Rock added: 29411.74 (Water/Rock Ratio), log = 4.4685 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9937E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6493E-05 1.0005 0.2028E-06 0.2027E-06 CH4,gas 0.2816E-08 1.0008 0.8798E-10 0.8791E-10 H2,gas 0.8745E-05 1.0000 0.2730E-06 0.2730E-06 H2S,gas 0.1117E-06 0.9998 0.3487E-08 0.3488E-08 S2,gas 0.2036E-27 1.0000 0.6355E-29 0.6355E-29 CO,gas 0.5514E-15 1.0000 0.1722E-16 0.1722E-16 SO3,gas 0.7068E-46 1.0000 0.2207E-47 0.2207E-47 O2,gas 0.6257E-02 1.0000 0.1953E-03 0.1953E-03 SO2,gas 0.2691E-23 1.0000 0.8401E-25 0.8401E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 -0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.51 -7.69 -2.564 0.10495E+05 -6.693 3 CH4,gas 3.97 -7.09 -11.06 -2.764 0.15083E+05 -10.056 4 H2,gas 9.42 1.85 -7.56 -4.322 0.10319E+05 -6.564 5 H2S,gas -6.90 -16.36 -9.46 -4.729 0.12903E+05 -8.457 6 S2,gas -6.24 -36.43 -30.20 -4.646 0.41197E+05 -29.197 7 CO,gas 5.11 -12.65 -17.76 -5.466 0.24235E+05 -16.764 8 SO3,gas 24.88 -23.78 -48.66 -12.164 0.66381E+05 -47.656 9 O2,gas 66.26 -3.71 -69.97 -46.645 0.95455E+05 -68.967 10 SO2,gas 4.15 -21.93 -26.08 -6.954 0.35575E+05 -25.076 11 HCl,gas 7.30 -13.41 -20.71 -10.356 0.28258E+05 -20.713 19 ankerite -0.28 -4.80 -4.53 -0.754 0.61735E+04 22 aragonite 2.03 -0.22 -2.25 -0.751 0.30744E+04 23 brucite 16.44 14.29 -2.15 -0.430 0.29342E+04 24 calcite 1.87 -0.22 -2.09 -0.698 0.28571E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.76 -2.76 -0.919 0.37605E+04 31 cristobalite -3.11 -5.76 -2.65 -0.882 0.36116E+04 35 diopside 21.68 17.05 -4.63 -0.463 0.63148E+04 37 dolomite,ordered 3.05 -0.44 -3.49 -0.582 0.47632E+04 46 greenalite 22.57 18.27 -4.30 -0.359 0.58721E+04 55 magnesite 2.40 -0.22 -2.62 -0.873 0.35743E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.97077E+03 59 magnesioferrite 36.36 32.29 -4.07 -0.333 0.55593E+04 70 pyrrhotite -3.74 -6.43 -2.69 -0.897 0.36704E+04 71 pyrrhotiteFe0.875 -6.07 -7.91 -1.84 -0.676 0.25094E+04 72 quartz -3.75 -5.76 -2.01 -0.670 0.27413E+04 77 siderite -1.76 -4.58 -2.82 -0.940 0.38481E+04 81 talc 23.39 19.83 -3.57 -0.210 0.48672E+04 85 tridymite -3.25 -5.76 -2.50 -0.834 0.34152E+04 88 troilite-low -4.00 -6.43 -2.43 -0.810 0.33144E+04 92 wollastonite 13.43 8.52 -4.91 -0.982 0.66967E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.76 -2.24 -0.748 0.30605E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04 105 dolomite,disordered 4.07 -0.44 -4.51 -0.752 0.61545E+04 106 ferrous-oxide 13.53 9.93 -3.61 -0.902 0.49204E+04 110 silica-amorphous -2.46 -5.76 -3.30 -1.099 0.44971E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0340000 g New total amount of reactant added: 0.0350000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0350000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2717153E-03 Osmotic coef. = 0.9914 True ionic strength = .2929106E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29727E-09 -9.5268 0.28638E-09 -9.5431 0.96337E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96323E+00 -0.0163 4 SO4-- 0.21205E-04 -4.6736 0.19264E-04 -4.7152 0.90847E+00 -0.0417 5 HCO3- 0.11034E-04 -4.9573 0.10629E-04 -4.9735 0.96324E+00 -0.0163 6 HS- 0.15809E-06 -6.8011 0.15228E-06 -6.8174 0.96323E+00 -0.0163 7 H4SiO4 0.16168E-05 -5.7913 0.16168E-05 -5.7913 0.10000E+01 0.0000 8 Ca++ 0.18102E-04 -4.7423 0.16443E-04 -4.7840 0.90837E+00 -0.0417 9 Mg++ 0.18375E-04 -4.7358 0.16690E-04 -4.7775 0.90832E+00 -0.0418 10 Fe++ 0.76947E-09 -9.1138 0.69893E-09 -9.1556 0.90833E+00 -0.0418 11 Na+ 0.16019E-03 -3.7954 0.15430E-03 -3.8116 0.96322E+00 -0.0163 12 HSiO3- 0.84611E-06 -6.0726 0.81500E-06 -6.0888 0.96323E+00 -0.0163 13 Ca(HSiO3)+ 0.14206E-09 -9.8475 0.13684E-09 -9.8638 0.96325E+00 -0.0163 14 Mg(HSiO3)+ 0.25642E-09 -9.5911 0.24699E-09 -9.6073 0.96325E+00 -0.0163 15 NaHSiO3,aq 0.84993E-08 -8.0706 0.84993E-08 -8.0706 0.10000E+01 0.0000 16 CH4,aq 0.10803E-12 -12.9665 0.10802E-12 -12.9665 0.99994E+00 0.0000 21 CO,aq 0.16526E-19 -19.7818 0.16526E-19 -19.7818 0.10000E+01 0.0000 22 CO2,aq 0.66679E-08 -8.1760 0.66675E-08 -8.1760 0.99994E+00 0.0000 23 CO3-2 0.19361E-05 -5.7131 0.17588E-05 -5.7548 0.90845E+00 -0.0417 24 CaCO3,aq 0.61239E-07 -7.2130 0.61239E-07 -7.2130 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20163E-08 -8.6954 0.19422E-08 -8.7117 0.96325E+00 -0.0163 26 CaCl+ 0.11553E-08 -8.9373 0.11128E-08 -8.9536 0.96325E+00 -0.0163 27 CaCl2,aq 0.65598E-13 -13.1831 0.65598E-13 -13.1831 0.10000E+01 0.0000 28 CaOH+ 0.87321E-08 -8.0589 0.84112E-08 -8.0751 0.96325E+00 -0.0163 29 CaSO4,aq 0.40770E-07 -7.3897 0.40770E-07 -7.3897 0.10000E+01 0.0000 30 HCl,aq 0.74664E-14 -14.1269 0.74664E-14 -14.1269 0.10000E+01 0.0000 35 FeCl+ 0.66547E-13 -13.1769 0.64101E-13 -13.1931 0.96325E+00 -0.0163 38 FeO,aq 0.33643E-10 -10.4731 0.33643E-10 -10.4731 0.10000E+01 0.0000 39 FeOH+ 0.12328E-08 -8.9091 0.11875E-08 -8.9254 0.96325E+00 -0.0163 40 HFeO2- 0.19379E-09 -9.7127 0.18666E-09 -9.7289 0.96323E+00 -0.0163 41 FeO+ 0.10675E-14 -14.9716 0.10282E-14 -14.9879 0.96325E+00 -0.0163 43 FeO2- 0.13802E-11 -11.8600 0.13295E-11 -11.8763 0.96323E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21482E-09 -9.6679 0.21481E-09 -9.6679 0.99994E+00 0.0000 46 MgCO3,aq 0.27879E-07 -7.5547 0.27879E-07 -7.5547 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.19954E-08 -8.7000 0.19220E-08 -8.7162 0.96325E+00 -0.0163 48 MgCl+ 0.16841E-08 -8.7736 0.16222E-08 -8.7899 0.96325E+00 -0.0163 49 MgOH+ 0.12548E-06 -6.9014 0.12087E-06 -6.9177 0.96325E+00 -0.0163 50 NaCl,aq 0.34183E-08 -8.4662 0.34183E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.33790E-08 -8.4712 0.33790E-08 -8.4712 0.10000E+01 0.0000 53 OH- 0.36969E-04 -4.4322 0.35609E-04 -4.4484 0.96322E+00 -0.0163 56 H2S,aq 0.42197E-09 -9.3747 0.42195E-09 -9.3747 0.99994E+00 0.0000 57 S2-2 0.17169E-16 -16.7653 0.15597E-16 -16.8070 0.90845E+00 -0.0417 63 SO3-2 0.13936E-14 -14.8559 0.12663E-14 -14.8975 0.90864E+00 -0.0416 64 HSO3- 0.59687E-17 -17.2241 0.57492E-17 -17.2404 0.96323E+00 -0.0163 65 HSO4- 0.54159E-12 -12.2663 0.52169E-12 -12.2826 0.96326E+00 -0.0163 67 S2O3-2 0.55167E-16 -16.2583 0.50116E-16 -16.3000 0.90845E+00 -0.0417 Charge balance for all species = 0.2994E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2972738E-09 -.3998105E-04 -.4029805E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380020E-03 0.1380082E-03 0.4892750E+01 5.6667 4 SO4-- 0.2120517E-04 0.2124588E-04 0.2040891E+01 14.3709 5 HCO3- 0.1103433E-04 0.1307022E-04 0.7974991E+00 4.5695 6 HS- 0.1580904E-06 0.1585658E-06 0.5244030E-02 2.7257 7 H4SiO4 0.1616847E-05 0.2471852E-05 0.2375804E+00 -5.7913 8 Ca++ 0.1810196E-04 0.1821601E-04 0.7300532E+00 14.3021 9 Mg++ 0.1837471E-04 0.1853201E-04 0.4505451E+00 14.3086 10 Fe++ 0.7694658E-09 0.2232661E-08 0.1246860E-03 9.9305 11 Na+ 0.1601940E-03 0.1602093E-03 0.3683139E+01 5.7314 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8659448E-03 -.3998039E-04 -.8259644E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550736E+02 0.1600217E-03 0.0000000E+00 3 Cl- 0.1380059E-03 0.1380059E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2623880E-04 0.2124553E-04 0.4993266E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4616049E-06 0.1585632E-06 -.6201681E-06 0.0000000E+00 7 H4SiO4 0.2557423E-03 0.2471811E-05 0.2532705E-03 0.0000000E+00 8 Ca++ 0.1821571E-04 0.1821571E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3984375E-03 0.1853170E-04 0.3799058E-03 0.0000000E+00 10 Fe++ 0.3776181E-04 0.2232624E-08 0.3775958E-04 0.0000000E+00 11 Na+ 0.1602066E-03 0.1602066E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2711E-19 Mass of aqueous solution: 0.999995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0350000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1779E-04 -4.750 0.2841E-02 -2.547 7.437 0.5384E-03 lizardite 0.1266E-03 -3.897 0.3509E-01 -1.455 91.88 0.1348E-01 pyrite 0.2187E-05 -5.660 0.2623E-03 -3.581 0.6869 0.5234E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.038194 g Volume = 0.014072 cm3 Porosity: 98.6122% V(tot) - V(min): 0.99993E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0350000 g log = -1.4559 Original solution: 999.9992902 g Original solution / Rock added: 28571.41 (Water/Rock Ratio), log = 4.4559 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9939E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6336E-05 1.0005 0.1979E-06 0.1978E-06 CH4,gas 0.2894E-08 1.0008 0.9039E-10 0.9032E-10 H2,gas 0.8860E-05 1.0000 0.2766E-06 0.2765E-06 H2S,gas 0.1121E-06 0.9998 0.3499E-08 0.3500E-08 S2,gas 0.1997E-27 1.0000 0.6233E-29 0.6233E-29 CO,gas 0.5451E-15 1.0000 0.1701E-16 0.1701E-16 SO3,gas 0.6735E-46 1.0000 0.2102E-47 0.2102E-47 O2,gas 0.6098E-02 1.0000 0.1903E-03 0.1903E-03 SO2,gas 0.2598E-23 1.0000 0.8108E-25 0.8108E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.52 -7.70 -2.568 0.10510E+05 -6.704 3 CH4,gas 3.97 -7.08 -11.04 -2.761 0.15067E+05 -10.044 4 H2,gas 9.42 1.86 -7.56 -4.319 0.10312E+05 -6.558 5 H2S,gas -6.90 -16.36 -9.46 -4.728 0.12901E+05 -8.456 6 S2,gas -6.24 -36.44 -30.21 -4.647 0.41209E+05 -29.205 7 CO,gas 5.11 -12.66 -17.77 -5.467 0.24242E+05 -16.769 8 SO3,gas 24.88 -23.80 -48.68 -12.169 0.66410E+05 -47.677 9 O2,gas 66.26 -3.72 -69.98 -46.652 0.95471E+05 -68.978 10 SO2,gas 4.15 -21.94 -26.09 -6.958 0.35596E+05 -25.091 11 HCl,gas 7.30 -13.42 -20.72 -10.361 0.28271E+05 -20.722 19 ankerite -0.28 -4.80 -4.52 -0.754 0.61702E+04 22 aragonite 2.03 -0.21 -2.24 -0.748 0.30603E+04 23 brucite 16.44 14.31 -2.13 -0.426 0.29040E+04 24 calcite 1.87 -0.21 -2.08 -0.695 0.28431E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.79 -2.79 -0.930 0.38057E+04 31 cristobalite -3.11 -5.79 -2.68 -0.893 0.36569E+04 35 diopside 21.68 17.03 -4.65 -0.465 0.63465E+04 37 dolomite,ordered 3.05 -0.42 -3.47 -0.578 0.47336E+04 46 greenalite 22.57 18.21 -4.36 -0.364 0.59512E+04 55 magnesite 2.40 -0.21 -2.61 -0.870 0.35588E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.96695E+03 59 magnesioferrite 36.36 32.31 -4.05 -0.331 0.55291E+04 70 pyrrhotite -3.74 -6.43 -2.69 -0.895 0.36647E+04 71 pyrrhotiteFe0.875 -6.07 -7.90 -1.84 -0.675 0.25050E+04 72 quartz -3.75 -5.79 -2.04 -0.681 0.27866E+04 77 siderite -1.76 -4.59 -2.83 -0.943 0.38589E+04 81 talc 23.39 19.76 -3.63 -0.214 0.49578E+04 85 tridymite -3.25 -5.79 -2.54 -0.845 0.34605E+04 88 troilite-low -4.00 -6.43 -2.43 -0.808 0.33086E+04 92 wollastonite 13.43 8.51 -4.92 -0.984 0.67133E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.79 -2.28 -0.759 0.31058E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67096E+04 105 dolomite,disordered 4.07 -0.42 -4.49 -0.748 0.61249E+04 106 ferrous-oxide 13.53 9.93 -3.60 -0.901 0.49166E+04 110 silica-amorphous -2.46 -5.79 -3.33 -1.110 0.45424E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0350000 g New total amount of reactant added: 0.0360000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3000E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0360000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2720331E-03 Osmotic coef. = 0.9914 True ionic strength = .2936490E-03 Chg. balance for total moles = 0.3000E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29096E-09 -9.5362 0.28029E-09 -9.5524 0.96335E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13293E-03 -3.8764 0.96321E+00 -0.0163 4 SO4-- 0.21083E-04 -4.6761 0.19152E-04 -4.7178 0.90839E+00 -0.0417 5 HCO3- 0.10997E-04 -4.9587 0.10592E-04 -4.9750 0.96322E+00 -0.0163 6 HS- 0.16206E-06 -6.7903 0.15609E-06 -6.8066 0.96321E+00 -0.0163 7 H4SiO4 0.14957E-05 -5.8252 0.14957E-05 -5.8252 0.10000E+01 0.0000 8 Ca++ 0.18207E-04 -4.7398 0.16537E-04 -4.7815 0.90828E+00 -0.0418 9 Mg++ 0.18542E-04 -4.7319 0.16840E-04 -4.7737 0.90823E+00 -0.0418 10 Fe++ 0.74197E-09 -9.1296 0.67389E-09 -9.1714 0.90824E+00 -0.0418 11 Na+ 0.16020E-03 -3.7953 0.15430E-03 -3.8116 0.96320E+00 -0.0163 12 HSiO3- 0.79972E-06 -6.0971 0.77030E-06 -6.1133 0.96321E+00 -0.0163 13 Ca(HSiO3)+ 0.13504E-09 -9.8695 0.13008E-09 -9.8858 0.96322E+00 -0.0163 14 Mg(HSiO3)+ 0.24454E-09 -9.6117 0.23555E-09 -9.6279 0.96322E+00 -0.0163 15 NaHSiO3,aq 0.80332E-08 -8.0951 0.80332E-08 -8.0951 0.10000E+01 0.0000 16 CH4,aq 0.11100E-12 -12.9547 0.11100E-12 -12.9547 0.99994E+00 0.0000 21 CO,aq 0.16330E-19 -19.7870 0.16330E-19 -19.7870 0.10000E+01 0.0000 22 CO2,aq 0.65037E-08 -8.1868 0.65033E-08 -8.1869 0.99994E+00 0.0000 23 CO3-2 0.19716E-05 -5.7052 0.17909E-05 -5.7469 0.90836E+00 -0.0417 24 CaCO3,aq 0.62712E-07 -7.2026 0.62712E-07 -7.2026 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20209E-08 -8.6945 0.19466E-08 -8.7107 0.96322E+00 -0.0163 26 CaCl+ 0.11619E-08 -8.9348 0.11192E-08 -8.9511 0.96322E+00 -0.0163 27 CaCl2,aq 0.65971E-13 -13.1806 0.65971E-13 -13.1806 0.10000E+01 0.0000 28 CaOH+ 0.89731E-08 -8.0471 0.86431E-08 -8.0633 0.96322E+00 -0.0163 29 CaSO4,aq 0.40764E-07 -7.3897 0.40764E-07 -7.3897 0.10000E+01 0.0000 30 HCl,aq 0.73075E-14 -14.1362 0.73075E-14 -14.1362 0.10000E+01 0.0000 35 FeCl+ 0.64164E-13 -13.1927 0.61804E-13 -13.2090 0.96322E+00 -0.0163 38 FeO,aq 0.33863E-10 -10.4703 0.33863E-10 -10.4703 0.10000E+01 0.0000 39 FeOH+ 0.12145E-08 -8.9156 0.11698E-08 -8.9319 0.96322E+00 -0.0163 40 HFeO2- 0.19930E-09 -9.7005 0.19196E-09 -9.7168 0.96321E+00 -0.0163 41 FeO+ 0.10448E-14 -14.9810 0.10064E-14 -14.9972 0.96322E+00 -0.0163 43 FeO2- 0.14103E-11 -11.8507 0.13584E-11 -11.8670 0.96321E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.21764E-09 -9.6623 0.21762E-09 -9.6623 0.99994E+00 0.0000 46 MgCO3,aq 0.28642E-07 -7.5430 0.28642E-07 -7.5430 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20064E-08 -8.6976 0.19326E-08 -8.7138 0.96322E+00 -0.0163 48 MgCl+ 0.16993E-08 -8.7697 0.16368E-08 -8.7860 0.96322E+00 -0.0163 49 MgOH+ 0.12937E-06 -6.8882 0.12461E-06 -6.9045 0.96322E+00 -0.0163 50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.34524E-08 -8.4619 0.34524E-08 -8.4619 0.10000E+01 0.0000 53 OH- 0.37773E-04 -4.4228 0.36383E-04 -4.4391 0.96320E+00 -0.0163 56 H2S,aq 0.42335E-09 -9.3733 0.42332E-09 -9.3733 0.99994E+00 0.0000 57 S2-2 0.17808E-16 -16.7494 0.16176E-16 -16.7911 0.90836E+00 -0.0417 63 SO3-2 0.14038E-14 -14.8527 0.12754E-14 -14.8944 0.90856E+00 -0.0416 64 HSO3- 0.58840E-17 -17.2303 0.56675E-17 -17.2466 0.96321E+00 -0.0163 65 HSO4- 0.52699E-12 -12.2782 0.50762E-12 -12.2945 0.96324E+00 -0.0163 67 S2O3-2 0.55029E-16 -16.2594 0.49986E-16 -16.3012 0.90836E+00 -0.0417 Charge balance for all species = 0.2992E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2909590E-09 -.4078042E-04 -.4110376E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380029E-03 0.1380091E-03 0.4892783E+01 5.6760 4 SO4-- 0.2108344E-04 0.2112415E-04 0.2029197E+01 14.3870 5 HCO3- 0.1099677E-04 0.1307022E-04 0.7974992E+00 4.5774 6 HS- 0.1620561E-06 0.1625336E-06 0.5375251E-02 2.7458 7 H4SiO4 0.1495677E-05 0.2303814E-05 0.2214295E+00 -5.8252 8 Ca++ 0.1820724E-04 0.1832301E-04 0.7343413E+00 14.3232 9 Mg++ 0.1854155E-04 0.1870350E-04 0.4547145E+00 14.3311 10 Fe++ 0.7419745E-09 0.2192623E-08 0.1224500E-03 9.9334 11 Na+ 0.1601983E-03 0.1602132E-03 0.3683228E+01 5.7408 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8910586E-03 -.4077974E-04 -.8502789E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550736E+02 0.1647126E-03 0.0000000E+00 3 Cl- 0.1380068E-03 0.1380068E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2625978E-04 0.2112380E-04 0.5135982E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4747937E-06 0.1625309E-06 -.6373245E-06 0.0000000E+00 7 H4SiO4 0.2630493E-03 0.2303775E-05 0.2607455E-03 0.0000000E+00 8 Ca++ 0.1832270E-04 0.1832270E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4098214E-03 0.1870319E-04 0.3911182E-03 0.0000000E+00 10 Fe++ 0.3884072E-04 0.2192586E-08 0.3883853E-04 0.0000000E+00 11 Na+ 0.1602105E-03 0.1602105E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1355E-19 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0360000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1829E-04 -4.738 0.2922E-02 -2.534 7.431 0.5538E-03 lizardite 0.1304E-03 -3.885 0.3613E-01 -1.442 91.88 0.1388E-01 pyrite 0.2249E-05 -5.648 0.2699E-03 -3.569 0.6864 0.5385E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.039319 g Volume = 0.014487 cm3 Porosity: 98.5719% V(tot) - V(min): 0.99991E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0360000 g log = -1.4437 Original solution: 999.9992902 g Original solution / Rock added: 27777.76 (Water/Rock Ratio), log = 4.4437 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9940E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6181E-05 1.0005 0.1930E-06 0.1929E-06 CH4,gas 0.2974E-08 1.0008 0.9288E-10 0.9281E-10 H2,gas 0.8977E-05 1.0000 0.2802E-06 0.2802E-06 H2S,gas 0.1125E-06 0.9998 0.3510E-08 0.3511E-08 S2,gas 0.1959E-27 1.0000 0.6113E-29 0.6113E-29 CO,gas 0.5387E-15 1.0000 0.1681E-16 0.1681E-16 SO3,gas 0.6415E-46 1.0000 0.2002E-47 0.2002E-47 O2,gas 0.5942E-02 1.0000 0.1854E-03 0.1854E-03 SO2,gas 0.2507E-23 1.0000 0.7823E-25 0.7823E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.53 -7.71 -2.571 0.10525E+05 -6.714 3 CH4,gas 3.97 -7.06 -11.03 -2.758 0.15051E+05 -10.032 4 H2,gas 9.42 1.87 -7.55 -4.316 0.10304E+05 -6.553 5 H2S,gas -6.90 -16.36 -9.45 -4.727 0.12899E+05 -8.455 6 S2,gas -6.24 -36.45 -30.21 -4.648 0.41220E+05 -29.214 7 CO,gas 5.11 -12.66 -17.77 -5.469 0.24249E+05 -16.774 8 SO3,gas 24.88 -23.82 -48.70 -12.175 0.66439E+05 -47.699 9 O2,gas 66.26 -3.73 -69.99 -46.660 0.95486E+05 -68.990 10 SO2,gas 4.15 -21.96 -26.11 -6.962 0.35617E+05 -25.107 11 HCl,gas 7.30 -13.43 -20.73 -10.366 0.28284E+05 -20.731 19 ankerite -0.28 -4.80 -4.52 -0.753 0.61670E+04 22 aragonite 2.03 -0.20 -2.23 -0.744 0.30462E+04 23 brucite 16.44 14.33 -2.11 -0.421 0.28732E+04 24 calcite 1.87 -0.20 -2.07 -0.691 0.28290E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.83 -2.82 -0.941 0.38519E+04 31 cristobalite -3.11 -5.83 -2.71 -0.905 0.37031E+04 35 diopside 21.68 17.00 -4.68 -0.468 0.63792E+04 37 dolomite,ordered 3.05 -0.40 -3.45 -0.575 0.47035E+04 46 greenalite 22.57 18.15 -4.42 -0.368 0.60319E+04 55 magnesite 2.40 -0.20 -2.60 -0.866 0.35428E+04 56 magnetite 28.64 27.93 -0.71 -0.058 0.96309E+03 59 magnesioferrite 36.36 32.33 -4.03 -0.329 0.54984E+04 70 pyrrhotite -3.74 -6.43 -2.68 -0.894 0.36589E+04 71 pyrrhotiteFe0.875 -6.07 -7.90 -1.83 -0.674 0.25007E+04 72 quartz -3.75 -5.83 -2.08 -0.692 0.28327E+04 77 siderite -1.76 -4.59 -2.84 -0.946 0.38698E+04 81 talc 23.39 19.69 -3.70 -0.218 0.50501E+04 85 tridymite -3.25 -5.83 -2.57 -0.857 0.35066E+04 88 troilite-low -4.00 -6.43 -2.42 -0.807 0.33028E+04 92 wollastonite 13.43 8.50 -4.93 -0.987 0.67306E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.83 -2.31 -0.770 0.31520E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67097E+04 105 dolomite,disordered 4.07 -0.40 -4.47 -0.745 0.60948E+04 106 ferrous-oxide 13.53 9.93 -3.60 -0.900 0.49127E+04 110 silica-amorphous -2.46 -5.83 -3.36 -1.121 0.45885E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0360000 g New total amount of reactant added: 0.0370000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3002E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0370000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2723774E-03 Osmotic coef. = 0.9914 True ionic strength = .2944272E-03 Chg. balance for total moles = 0.3002E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.28473E-09 -9.5456 0.27429E-09 -9.5618 0.96332E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96318E+00 -0.0163 4 SO4-- 0.20962E-04 -4.6786 0.19039E-04 -4.7203 0.90829E+00 -0.0418 5 HCO3- 0.10958E-04 -4.9603 0.10555E-04 -4.9765 0.96320E+00 -0.0163 6 HS- 0.16615E-06 -6.7795 0.16003E-06 -6.7958 0.96318E+00 -0.0163 7 H4SiO4 0.13817E-05 -5.8596 0.13817E-05 -5.8596 0.10000E+01 0.0000 8 Ca++ 0.18312E-04 -4.7373 0.16631E-04 -4.7791 0.90819E+00 -0.0418 9 Mg++ 0.18721E-04 -4.7277 0.17002E-04 -4.7695 0.90814E+00 -0.0418 10 Fe++ 0.71528E-09 -9.1455 0.64958E-09 -9.1874 0.90815E+00 -0.0418 11 Na+ 0.16020E-03 -3.7953 0.15430E-03 -3.8116 0.96318E+00 -0.0163 12 HSiO3- 0.75496E-06 -6.1221 0.72716E-06 -6.1384 0.96318E+00 -0.0163 13 Ca(HSiO3)+ 0.12821E-09 -9.8921 0.12349E-09 -9.9084 0.96320E+00 -0.0163 14 Mg(HSiO3)+ 0.23307E-09 -9.6325 0.22449E-09 -9.6488 0.96320E+00 -0.0163 15 NaHSiO3,aq 0.75834E-08 -8.1201 0.75834E-08 -8.1201 0.10000E+01 0.0000 16 CH4,aq 0.11408E-12 -12.9428 0.11407E-12 -12.9428 0.99994E+00 0.0000 21 CO,aq 0.16134E-19 -19.7923 0.16134E-19 -19.7923 0.10000E+01 0.0000 22 CO2,aq 0.63420E-08 -8.1978 0.63416E-08 -8.1978 0.99994E+00 0.0000 23 CO3-2 0.20078E-05 -5.6973 0.18236E-05 -5.7391 0.90827E+00 -0.0418 24 CaCO3,aq 0.64222E-07 -7.1923 0.64222E-07 -7.1923 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20253E-08 -8.6935 0.19508E-08 -8.7098 0.96320E+00 -0.0163 26 CaCl+ 0.11685E-08 -8.9324 0.11255E-08 -8.9487 0.96320E+00 -0.0163 27 CaCl2,aq 0.66343E-13 -13.1782 0.66343E-13 -13.1782 0.10000E+01 0.0000 28 CaOH+ 0.92218E-08 -8.0352 0.88824E-08 -8.0515 0.96320E+00 -0.0163 29 CaSO4,aq 0.40755E-07 -7.3898 0.40755E-07 -7.3898 0.10000E+01 0.0000 30 HCl,aq 0.71508E-14 -14.1456 0.71508E-14 -14.1456 0.10000E+01 0.0000 35 FeCl+ 0.61849E-13 -13.2087 0.59573E-13 -13.2249 0.96320E+00 -0.0163 38 FeO,aq 0.34086E-10 -10.4674 0.34086E-10 -10.4674 0.10000E+01 0.0000 39 FeOH+ 0.11963E-08 -8.9221 0.11523E-08 -8.9384 0.96320E+00 -0.0163 40 HFeO2- 0.20500E-09 -9.6882 0.19746E-09 -9.7045 0.96318E+00 -0.0163 41 FeO+ 0.10224E-14 -14.9904 0.98482E-15 -15.0066 0.96320E+00 -0.0163 43 FeO2- 0.14412E-11 -11.8413 0.13881E-11 -11.8576 0.96318E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22051E-09 -9.6566 0.22050E-09 -9.6566 0.99994E+00 0.0000 46 MgCO3,aq 0.29446E-07 -7.5310 0.29446E-07 -7.5310 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20186E-08 -8.6949 0.19443E-08 -8.7112 0.96320E+00 -0.0163 48 MgCl+ 0.17156E-08 -8.7656 0.16524E-08 -8.7819 0.96320E+00 -0.0163 49 MgOH+ 0.13347E-06 -6.8746 0.12856E-06 -6.8909 0.96320E+00 -0.0163 50 NaCl,aq 0.34182E-08 -8.4662 0.34182E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.35280E-08 -8.4525 0.35280E-08 -8.4525 0.10000E+01 0.0000 53 OH- 0.38601E-04 -4.4134 0.37179E-04 -4.4297 0.96317E+00 -0.0163 56 H2S,aq 0.42474E-09 -9.3719 0.42471E-09 -9.3719 0.99994E+00 0.0000 57 S2-2 0.18477E-16 -16.7334 0.16782E-16 -16.7752 0.90827E+00 -0.0418 63 SO3-2 0.14141E-14 -14.8495 0.12847E-14 -14.8912 0.90847E+00 -0.0417 64 HSO3- 0.57999E-17 -17.2366 0.55863E-17 -17.2529 0.96318E+00 -0.0163 65 HSO4- 0.51269E-12 -12.2901 0.49383E-12 -12.3064 0.96321E+00 -0.0163 67 S2O3-2 0.54891E-16 -16.2605 0.49856E-16 -16.3023 0.90827E+00 -0.0418 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2847342E-09 -.4160609E-04 -.4193597E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999872E+06 0.0000 3 Cl- 0.1380038E-03 0.1380101E-03 0.4892816E+01 5.6854 4 SO4-- 0.2096172E-04 0.2100242E-04 0.2017504E+01 14.4032 5 HCO3- 0.1095834E-04 0.1307022E-04 0.7974993E+00 4.5852 6 HS- 0.1661513E-06 0.1666309E-06 0.5510755E-02 2.7660 7 H4SiO4 0.1381683E-05 0.2144589E-05 0.2061258E+00 -5.8596 8 Ca++ 0.1831248E-04 0.1843000E-04 0.7386293E+00 14.3445 9 Mg++ 0.1872134E-04 0.1888822E-04 0.4592052E+00 14.3541 10 Fe++ 0.7152792E-09 0.2153725E-08 0.1202777E-03 9.9362 11 Na+ 0.1602026E-03 0.1602171E-03 0.3683318E+01 5.7502 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9161725E-03 -.4160538E-04 -.8745671E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550735E+02 0.1693992E-03 0.0000000E+00 3 Cl- 0.1380077E-03 0.1380077E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2628076E-04 0.2100207E-04 0.5278690E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4879824E-06 0.1666281E-06 -.6546104E-06 0.0000000E+00 7 H4SiO4 0.2703562E-03 0.2144553E-05 0.2682116E-03 0.0000000E+00 8 Ca++ 0.1842969E-04 0.1842969E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4212054E-03 0.1888790E-04 0.4023175E-03 0.0000000E+00 10 Fe++ 0.3991963E-04 0.2153689E-08 0.3991748E-04 0.0000000E+00 11 Na+ 0.1602144E-03 0.1602144E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0370000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1880E-04 -4.726 0.3003E-02 -2.522 7.425 0.5691E-03 lizardite 0.1341E-03 -3.873 0.3716E-01 -1.430 91.89 0.1428E-01 pyrite 0.2312E-05 -5.636 0.2774E-03 -3.557 0.6859 0.5535E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.040442 g Volume = 0.014901 cm3 Porosity: 98.5316% V(tot) - V(min): 0.99990E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0370000 g log = -1.4318 Original solution: 999.9992902 g Original solution / Rock added: 27027.01 (Water/Rock Ratio), log = 4.4318 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9942E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.6028E-05 1.0005 0.1882E-06 0.1881E-06 CH4,gas 0.3057E-08 1.0008 0.9545E-10 0.9538E-10 H2,gas 0.9097E-05 1.0000 0.2839E-06 0.2839E-06 H2S,gas 0.1129E-06 0.9998 0.3522E-08 0.3522E-08 S2,gas 0.1921E-27 1.0000 0.5993E-29 0.5993E-29 CO,gas 0.5323E-15 1.0000 0.1661E-16 0.1661E-16 SO3,gas 0.6108E-46 1.0000 0.1906E-47 0.1906E-47 O2,gas 0.5789E-02 1.0000 0.1806E-03 0.1806E-03 SO2,gas 0.2418E-23 1.0000 0.7546E-25 0.7546E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.54 -7.73 -2.575 0.10540E+05 -6.725 3 CH4,gas 3.97 -7.05 -11.02 -2.755 0.15035E+05 -10.020 4 H2,gas 9.42 1.87 -7.55 -4.312 0.10296E+05 -6.547 5 H2S,gas -6.90 -16.36 -9.45 -4.727 0.12897E+05 -8.453 6 S2,gas -6.24 -36.46 -30.22 -4.650 0.41232E+05 -29.222 7 CO,gas 5.11 -12.67 -17.78 -5.471 0.24256E+05 -16.780 8 SO3,gas 24.88 -23.84 -48.72 -12.180 0.66468E+05 -47.720 9 O2,gas 66.26 -3.74 -70.00 -46.667 0.95502E+05 -69.001 10 SO2,gas 4.15 -21.97 -26.12 -6.966 0.35638E+05 -25.122 11 HCl,gas 7.30 -13.44 -20.74 -10.370 0.28296E+05 -20.741 19 ankerite -0.28 -4.80 -4.52 -0.753 0.61640E+04 22 aragonite 2.03 -0.19 -2.22 -0.741 0.30321E+04 23 brucite 16.44 14.35 -2.08 -0.417 0.28419E+04 24 calcite 1.87 -0.19 -2.06 -0.688 0.28149E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.86 -2.86 -0.953 0.38989E+04 31 cristobalite -3.11 -5.86 -2.75 -0.916 0.37501E+04 35 diopside 21.68 16.98 -4.70 -0.470 0.64128E+04 37 dolomite,ordered 3.05 -0.38 -3.43 -0.571 0.46730E+04 46 greenalite 22.57 18.09 -4.48 -0.373 0.61142E+04 55 magnesite 2.40 -0.18 -2.58 -0.862 0.35264E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.95920E+03 59 magnesioferrite 36.36 32.35 -4.01 -0.327 0.54670E+04 70 pyrrhotite -3.74 -6.42 -2.68 -0.893 0.36531E+04 71 pyrrhotiteFe0.875 -6.07 -7.90 -1.83 -0.673 0.24963E+04 72 quartz -3.75 -5.86 -2.11 -0.704 0.28797E+04 77 siderite -1.76 -4.60 -2.84 -0.948 0.38808E+04 81 talc 23.39 19.62 -3.77 -0.222 0.51441E+04 85 tridymite -3.25 -5.86 -2.60 -0.868 0.35536E+04 88 troilite-low -4.00 -6.42 -2.42 -0.806 0.32970E+04 92 wollastonite 13.43 8.48 -4.95 -0.989 0.67486E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.86 -2.34 -0.782 0.31989E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67099E+04 105 dolomite,disordered 4.07 -0.38 -4.45 -0.741 0.60643E+04 106 ferrous-oxide 13.53 9.94 -3.60 -0.900 0.49089E+04 110 silica-amorphous -2.46 -5.86 -3.40 -1.133 0.46355E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0370000 g New total amount of reactant added: 0.0380000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.2999E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0380000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2727482E-03 Osmotic coef. = 0.9914 True ionic strength = .2952449E-03 Chg. balance for total moles = 0.2999E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27861E-09 -9.5550 0.26838E-09 -9.5712 0.96330E+00 -0.0162 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13800E-03 -3.8601 0.13292E-03 -3.8764 0.96316E+00 -0.0163 4 SO4-- 0.20840E-04 -4.6811 0.18927E-04 -4.7229 0.90820E+00 -0.0418 5 HCO3- 0.10919E-04 -4.9618 0.10517E-04 -4.9781 0.96317E+00 -0.0163 6 HS- 0.17038E-06 -6.7686 0.16410E-06 -6.7849 0.96316E+00 -0.0163 7 H4SiO4 0.12748E-05 -5.8946 0.12748E-05 -5.8946 0.10000E+01 0.0000 8 Ca++ 0.18418E-04 -4.7348 0.16725E-04 -4.7766 0.90810E+00 -0.0419 9 Mg++ 0.18914E-04 -4.7232 0.17175E-04 -4.7651 0.90804E+00 -0.0419 10 Fe++ 0.68939E-09 -9.1615 0.62601E-09 -9.2034 0.90805E+00 -0.0419 11 Na+ 0.16021E-03 -3.7953 0.15430E-03 -3.8116 0.96315E+00 -0.0163 12 HSiO3- 0.71189E-06 -6.1476 0.68566E-06 -6.1639 0.96316E+00 -0.0163 13 Ca(HSiO3)+ 0.12158E-09 -9.9152 0.11710E-09 -9.9314 0.96317E+00 -0.0163 14 Mg(HSiO3)+ 0.22201E-09 -9.6536 0.21383E-09 -9.6699 0.96317E+00 -0.0163 15 NaHSiO3,aq 0.71506E-08 -8.1457 0.71506E-08 -8.1457 0.10000E+01 0.0000 16 CH4,aq 0.11724E-12 -12.9309 0.11724E-12 -12.9309 0.99994E+00 0.0000 21 CO,aq 0.15939E-19 -19.7975 0.15939E-19 -19.7975 0.10000E+01 0.0000 22 CO2,aq 0.61830E-08 -8.2088 0.61826E-08 -8.2088 0.99994E+00 0.0000 23 CO3-2 0.20448E-05 -5.6893 0.18571E-05 -5.7312 0.90817E+00 -0.0418 24 CaCO3,aq 0.65768E-07 -7.1820 0.65768E-07 -7.1820 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20294E-08 -8.6926 0.19547E-08 -8.7089 0.96317E+00 -0.0163 26 CaCl+ 0.11751E-08 -8.9299 0.11318E-08 -8.9462 0.96317E+00 -0.0163 27 CaCl2,aq 0.66715E-13 -13.1758 0.66715E-13 -13.1758 0.10000E+01 0.0000 28 CaOH+ 0.94783E-08 -8.0233 0.91292E-08 -8.0396 0.96317E+00 -0.0163 29 CaSO4,aq 0.40742E-07 -7.3900 0.40742E-07 -7.3900 0.10000E+01 0.0000 30 HCl,aq 0.69966E-14 -14.1551 0.69966E-14 -14.1551 0.10000E+01 0.0000 35 FeCl+ 0.59605E-13 -13.2247 0.57410E-13 -13.2410 0.96317E+00 -0.0163 38 FeO,aq 0.34312E-10 -10.4646 0.34312E-10 -10.4646 0.10000E+01 0.0000 39 FeOH+ 0.11783E-08 -8.9287 0.11349E-08 -8.9450 0.96317E+00 -0.0163 40 HFeO2- 0.21091E-09 -9.6759 0.20314E-09 -9.6922 0.96316E+00 -0.0163 41 FeO+ 0.10004E-14 -14.9998 0.96360E-15 -15.0161 0.96317E+00 -0.0163 43 FeO2- 0.14729E-11 -11.8318 0.14187E-11 -11.8481 0.96316E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22344E-09 -9.6508 0.22343E-09 -9.6509 0.99994E+00 0.0000 46 MgCO3,aq 0.30291E-07 -7.5187 0.30291E-07 -7.5187 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20319E-08 -8.6921 0.19570E-08 -8.7084 0.96317E+00 -0.0163 48 MgCl+ 0.17331E-08 -8.7612 0.16692E-08 -8.7775 0.96317E+00 -0.0163 49 MgOH+ 0.13780E-06 -6.8607 0.13273E-06 -6.8770 0.96317E+00 -0.0163 50 NaCl,aq 0.34181E-08 -8.4662 0.34181E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.36057E-08 -8.4430 0.36057E-08 -8.4430 0.10000E+01 0.0000 53 OH- 0.39452E-04 -4.4039 0.37998E-04 -4.4202 0.96314E+00 -0.0163 56 H2S,aq 0.42615E-09 -9.3704 0.42612E-09 -9.3705 0.99994E+00 0.0000 57 S2-2 0.19175E-16 -16.7173 0.17414E-16 -16.7591 0.90817E+00 -0.0418 63 SO3-2 0.14246E-14 -14.8463 0.12940E-14 -14.8881 0.90837E+00 -0.0417 64 HSO3- 0.57164E-17 -17.2429 0.55058E-17 -17.2592 0.96316E+00 -0.0163 65 HSO4- 0.49869E-12 -12.3022 0.48033E-12 -12.3185 0.96319E+00 -0.0163 67 S2O3-2 0.54753E-16 -16.2616 0.49725E-16 -16.3034 0.90817E+00 -0.0418 Charge balance for all species = 0.2997E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2786062E-09 -.4245793E-04 -.4279457E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000 3 Cl- 0.1380047E-03 0.1380110E-03 0.4892849E+01 5.6948 4 SO4-- 0.2084002E-04 0.2088071E-04 0.2005812E+01 14.4196 5 HCO3- 0.1091907E-04 0.1307022E-04 0.7974994E+00 4.5931 6 HS- 0.1703761E-06 0.1708578E-06 0.5650546E-02 2.7864 7 H4SiO4 0.1274754E-05 0.1994141E-05 0.1916655E+00 -5.8946 8 Ca++ 0.1841768E-04 0.1853700E-04 0.7429174E+00 14.3659 9 Mg++ 0.1891402E-04 0.1908610E-04 0.4640160E+00 14.3774 10 Fe++ 0.6893935E-09 0.2116006E-08 0.1181713E-03 9.9391 11 Na+ 0.1602068E-03 0.1602210E-03 0.3683407E+01 5.7596 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9412863E-03 -.4245721E-04 -.8988291E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550734E+02 0.1740816E-03 0.0000000E+00 3 Cl- 0.1380086E-03 0.1380086E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2630174E-04 0.2088035E-04 0.5421388E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5011711E-06 0.1708549E-06 -.6720260E-06 0.0000000E+00 7 H4SiO4 0.2776631E-03 0.1994107E-05 0.2756690E-03 0.0000000E+00 8 Ca++ 0.1853668E-04 0.1853668E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4325893E-03 0.1908577E-04 0.4135035E-03 0.0000000E+00 10 Fe++ 0.4099854E-04 0.2115970E-08 0.4099642E-04 0.0000000E+00 11 Na+ 0.1602183E-03 0.1602183E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5421E-19 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0380000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1931E-04 -4.714 0.3084E-02 -2.511 7.420 0.5845E-03 lizardite 0.1378E-03 -3.861 0.3820E-01 -1.418 91.89 0.1467E-01 pyrite 0.2375E-05 -5.624 0.2849E-03 -3.545 0.6855 0.5685E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.041564 g Volume = 0.015315 cm3 Porosity: 98.4914% V(tot) - V(min): 0.99989E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0380000 g log = -1.4202 Original solution: 999.9992902 g Original solution / Rock added: 26315.77 (Water/Rock Ratio), log = 4.4202 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9943E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5878E-05 1.0005 0.1835E-06 0.1834E-06 CH4,gas 0.3142E-08 1.0008 0.9810E-10 0.9803E-10 H2,gas 0.9220E-05 1.0000 0.2876E-06 0.2876E-06 H2S,gas 0.1133E-06 0.9998 0.3533E-08 0.3534E-08 S2,gas 0.1883E-27 1.0000 0.5876E-29 0.5876E-29 CO,gas 0.5260E-15 1.0000 0.1641E-16 0.1641E-16 SO3,gas 0.5814E-46 1.0000 0.1814E-47 0.1814E-47 O2,gas 0.5639E-02 1.0000 0.1759E-03 0.1759E-03 SO2,gas 0.2332E-23 1.0000 0.7277E-25 0.7277E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.55 -7.74 -2.579 0.10555E+05 -6.736 3 CH4,gas 3.97 -7.04 -11.01 -2.752 0.15018E+05 -10.008 4 H2,gas 9.42 1.88 -7.54 -4.309 0.10288E+05 -6.541 5 H2S,gas -6.90 -16.36 -9.45 -4.726 0.12895E+05 -8.452 6 S2,gas -6.24 -36.47 -30.23 -4.651 0.41244E+05 -29.231 7 CO,gas 5.11 -12.67 -17.78 -5.472 0.24264E+05 -16.785 8 SO3,gas 24.88 -23.87 -48.74 -12.185 0.66497E+05 -47.741 9 O2,gas 66.26 -3.75 -70.01 -46.675 0.95517E+05 -69.013 10 SO2,gas 4.15 -21.99 -26.14 -6.970 0.35660E+05 -25.138 11 HCl,gas 7.30 -13.45 -20.75 -10.375 0.28309E+05 -20.750 19 ankerite -0.28 -4.79 -4.52 -0.753 0.61610E+04 22 aragonite 2.03 -0.18 -2.21 -0.737 0.30181E+04 23 brucite 16.44 14.38 -2.06 -0.412 0.28101E+04 24 calcite 1.87 -0.18 -2.05 -0.684 0.28008E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.89 -2.89 -0.964 0.39466E+04 31 cristobalite -3.11 -5.89 -2.78 -0.928 0.37978E+04 35 diopside 21.68 16.95 -4.73 -0.473 0.64473E+04 37 dolomite,ordered 3.05 -0.36 -3.40 -0.567 0.46422E+04 46 greenalite 22.57 18.03 -4.54 -0.379 0.61980E+04 55 magnesite 2.40 -0.17 -2.57 -0.857 0.35096E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.95529E+03 59 magnesioferrite 36.36 32.38 -3.98 -0.325 0.54352E+04 70 pyrrhotite -3.74 -6.42 -2.67 -0.891 0.36472E+04 71 pyrrhotiteFe0.875 -6.07 -7.89 -1.83 -0.672 0.24919E+04 72 quartz -3.75 -5.89 -2.15 -0.715 0.29274E+04 77 siderite -1.76 -4.61 -2.85 -0.951 0.38920E+04 81 talc 23.39 19.55 -3.84 -0.226 0.52395E+04 85 tridymite -3.25 -5.89 -2.64 -0.880 0.36013E+04 88 troilite-low -4.00 -6.42 -2.41 -0.804 0.32911E+04 92 wollastonite 13.43 8.47 -4.96 -0.992 0.67672E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.89 -2.38 -0.793 0.32467E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67100E+04 105 dolomite,disordered 4.07 -0.36 -4.42 -0.737 0.60334E+04 106 ferrous-oxide 13.53 9.94 -3.60 -0.899 0.49049E+04 110 silica-amorphous -2.46 -5.89 -3.43 -1.144 0.46832E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0380000 g New total amount of reactant added: 0.0390000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = 0.3001E-15 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 6 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.0390000 Water: Moles liquid = 0.5551E+02 kg liquid = 0.1000E+01 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .2731451E-03 Osmotic coef. = 0.9914 True ionic strength = .2961017E-03 Chg. balance for total moles = 0.3001E-15 Max. difference allowed = 0.1380E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27258E-09 -9.5645 0.26257E-09 -9.5808 0.96327E+00 -0.0163 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13801E-03 -3.8601 0.13292E-03 -3.8764 0.96313E+00 -0.0163 4 SO4-- 0.20718E-04 -4.6836 0.18814E-04 -4.7255 0.90810E+00 -0.0419 5 HCO3- 0.10879E-04 -4.9634 0.10478E-04 -4.9797 0.96314E+00 -0.0163 6 HS- 0.17473E-06 -6.7576 0.16829E-06 -6.7739 0.96313E+00 -0.0163 7 H4SiO4 0.11747E-05 -5.9301 0.11747E-05 -5.9301 0.10000E+01 0.0000 8 Ca++ 0.18523E-04 -4.7323 0.16819E-04 -4.7742 0.90799E+00 -0.0419 9 Mg++ 0.19119E-04 -4.7185 0.17359E-04 -4.7605 0.90794E+00 -0.0419 10 Fe++ 0.66433E-09 -9.1776 0.60318E-09 -9.2196 0.90795E+00 -0.0419 11 Na+ 0.16021E-03 -3.7953 0.15430E-03 -3.8116 0.96312E+00 -0.0163 12 HSiO3- 0.67058E-06 -6.1736 0.64585E-06 -6.1899 0.96313E+00 -0.0163 13 Ca(HSiO3)+ 0.11516E-09 -9.9387 0.11092E-09 -9.9550 0.96315E+00 -0.0163 14 Mg(HSiO3)+ 0.21137E-09 -9.6750 0.20358E-09 -9.6913 0.96315E+00 -0.0163 15 NaHSiO3,aq 0.67354E-08 -8.1716 0.67354E-08 -8.1716 0.10000E+01 0.0000 16 CH4,aq 0.12051E-12 -12.9190 0.12050E-12 -12.9190 0.99994E+00 0.0000 21 CO,aq 0.15743E-19 -19.8029 0.15743E-19 -19.8029 0.10000E+01 0.0000 22 CO2,aq 0.60267E-08 -8.2199 0.60263E-08 -8.2199 0.99994E+00 0.0000 23 CO3-2 0.20826E-05 -5.6814 0.18911E-05 -5.7233 0.90807E+00 -0.0419 24 CaCO3,aq 0.67350E-07 -7.1717 0.67350E-07 -7.1717 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.20333E-08 -8.6918 0.19583E-08 -8.7081 0.96315E+00 -0.0163 26 CaCl+ 0.11817E-08 -8.9275 0.11381E-08 -8.9438 0.96315E+00 -0.0163 27 CaCl2,aq 0.67085E-13 -13.1734 0.67085E-13 -13.1734 0.10000E+01 0.0000 28 CaOH+ 0.97425E-08 -8.0113 0.93835E-08 -8.0276 0.96315E+00 -0.0163 29 CaSO4,aq 0.40727E-07 -7.3901 0.40727E-07 -7.3901 0.10000E+01 0.0000 30 HCl,aq 0.68450E-14 -14.1646 0.68450E-14 -14.1646 0.10000E+01 0.0000 35 FeCl+ 0.57432E-13 -13.2408 0.55315E-13 -13.2572 0.96315E+00 -0.0163 38 FeO,aq 0.34540E-10 -10.4617 0.34540E-10 -10.4617 0.10000E+01 0.0000 39 FeOH+ 0.11605E-08 -8.9353 0.11178E-08 -8.9517 0.96315E+00 -0.0163 40 HFeO2- 0.21702E-09 -9.6635 0.20902E-09 -9.6798 0.96313E+00 -0.0163 41 FeO+ 0.97880E-15 -15.0093 0.94273E-15 -15.0256 0.96315E+00 -0.0163 43 FeO2- 0.15056E-11 -11.8223 0.14501E-11 -11.8386 0.96313E+00 -0.0163 44 HFeO2,aq 0.15212E-11 -11.8178 0.15212E-11 -11.8178 0.10000E+01 0.0000 45 H2,aq 0.22643E-09 -9.6451 0.22641E-09 -9.6451 0.99994E+00 0.0000 46 MgCO3,aq 0.31179E-07 -7.5061 0.31179E-07 -7.5061 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.20462E-08 -8.6891 0.19708E-08 -8.7054 0.96315E+00 -0.0163 48 MgCl+ 0.17517E-08 -8.7565 0.16871E-08 -8.7728 0.96315E+00 -0.0163 49 MgOH+ 0.14237E-06 -6.8466 0.13712E-06 -6.8629 0.96315E+00 -0.0163 50 NaCl,aq 0.34180E-08 -8.4662 0.34180E-08 -8.4662 0.10000E+01 0.0000 51 NaOH,aq 0.36855E-08 -8.4335 0.36855E-08 -8.4335 0.10000E+01 0.0000 53 OH- 0.40326E-04 -4.3944 0.38839E-04 -4.4107 0.96312E+00 -0.0163 56 H2S,aq 0.42756E-09 -9.3690 0.42753E-09 -9.3690 0.99994E+00 0.0000 57 S2-2 0.19902E-16 -16.7011 0.18073E-16 -16.7430 0.90807E+00 -0.0419 63 SO3-2 0.14352E-14 -14.8431 0.13035E-14 -14.8849 0.90827E+00 -0.0418 64 HSO3- 0.56338E-17 -17.2492 0.54261E-17 -17.2655 0.96313E+00 -0.0163 65 HSO4- 0.48500E-12 -12.3143 0.46713E-12 -12.3306 0.96316E+00 -0.0163 67 S2O3-2 0.54614E-16 -16.2627 0.49593E-16 -16.3046 0.90807E+00 -0.0419 Charge balance for all species = 0.2993E-15 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2725814E-09 -.4333570E-04 -.4367930E-01 0.0000 2 H2O 0.1000000E+01 0.5550829E+02 0.9999873E+06 0.0000 3 Cl- 0.1380056E-03 0.1380119E-03 0.4892882E+01 5.7043 4 SO4-- 0.2071833E-04 0.2075900E-04 0.1994120E+01 14.4360 5 HCO3- 0.1087899E-04 0.1307022E-04 0.7974996E+00 4.6010 6 HS- 0.1747300E-06 0.1752139E-06 0.5794608E-02 2.8068 7 H4SiO4 0.1174741E-05 0.1852380E-05 0.1780403E+00 -5.9301 8 Ca++ 0.1852284E-04 0.1864399E-04 0.7472055E+00 14.3873 9 Mg++ 0.1911945E-04 0.1929701E-04 0.4691436E+00 14.4010 10 Fe++ 0.6643290E-09 0.2079500E-08 0.1161325E-03 9.9420 11 Na+ 0.1602111E-03 0.1602249E-03 0.3683497E+01 5.7691 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9664002E-03 -.4333496E-04 -.9230652E-03 0.0000000E+00 2 H2O 0.5550752E+02 0.5550734E+02 0.1787597E-03 0.0000000E+00 3 Cl- 0.1380095E-03 0.1380095E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2632272E-04 0.2075864E-04 0.5564078E-05 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5143598E-06 0.1752109E-06 -.6895707E-06 0.0000000E+00 7 H4SiO4 0.2849700E-03 0.1852348E-05 0.2831177E-03 0.0000000E+00 8 Ca++ 0.1864367E-04 0.1864367E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.4439732E-03 0.1929668E-04 0.4246765E-03 0.0000000E+00 10 Fe++ 0.4207745E-04 0.2079464E-08 0.4207537E-04 0.0000000E+00 11 Na+ 0.1602221E-03 0.1602221E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.999994E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.0390000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) hematite 0.1982E-04 -4.703 0.3165E-02 -2.500 7.415 0.5999E-03 lizardite 0.1416E-03 -3.849 0.3923E-01 -1.406 91.90 0.1507E-01 pyrite 0.2437E-05 -5.613 0.2924E-03 -3.534 0.6851 0.5834E-04 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity hematite 0.1000E+01 0.1000E+01 1.0000 0.000 lizardite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.042685 g Volume = 0.015728 cm3 Porosity: 98.4513% V(tot) - V(min): 0.99987E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.0390000 g log = -1.4089 Original solution: 999.9992902 g Original solution / Rock added: 25641.01 (Water/Rock Ratio), log = 4.4089 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0312 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9945E+00 0.9991 0.3099E-01 0.3102E-01 CO2,gas 0.5730E-05 1.0005 0.1788E-06 0.1788E-06 CH4,gas 0.3230E-08 1.0008 0.1008E-09 0.1008E-09 H2,gas 0.9344E-05 1.0000 0.2915E-06 0.2915E-06 H2S,gas 0.1137E-06 0.9998 0.3545E-08 0.3546E-08 S2,gas 0.1847E-27 1.0000 0.5760E-29 0.5760E-29 CO,gas 0.5196E-15 1.0000 0.1621E-16 0.1621E-16 SO3,gas 0.5533E-46 1.0000 0.1726E-47 0.1726E-47 O2,gas 0.5492E-02 1.0000 0.1713E-03 0.1713E-03 SO2,gas 0.2249E-23 1.0000 0.7016E-25 0.7016E-25 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 49 hematite 18.00 18.00 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 69 pyrite -24.65 -24.65 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -14.56 -7.75 -2.583 0.10570E+05 -6.748 3 CH4,gas 3.97 -7.03 -11.00 -2.749 0.15002E+05 -9.996 4 H2,gas 9.42 1.88 -7.54 -4.306 0.10280E+05 -6.535 5 H2S,gas -6.90 -16.35 -9.45 -4.725 0.12893E+05 -8.450 6 S2,gas -6.24 -36.48 -30.24 -4.652 0.41255E+05 -29.240 7 CO,gas 5.11 -12.68 -17.79 -5.474 0.24271E+05 -16.790 8 SO3,gas 24.88 -23.89 -48.76 -12.191 0.66527E+05 -47.763 9 O2,gas 66.26 -3.77 -70.02 -46.683 0.95533E+05 -69.024 10 SO2,gas 4.15 -22.00 -26.15 -6.974 0.35681E+05 -25.154 11 HCl,gas 7.30 -13.46 -20.76 -10.380 0.28322E+05 -20.760 19 ankerite -0.28 -4.79 -4.51 -0.752 0.61582E+04 22 aragonite 2.03 -0.17 -2.20 -0.734 0.30040E+04 23 brucite 16.44 14.40 -2.04 -0.407 0.27778E+04 24 calcite 1.87 -0.17 -2.04 -0.681 0.27867E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12947E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14457E+04 29 coesite -3.00 -5.93 -2.93 -0.976 0.39950E+04 31 cristobalite -3.11 -5.93 -2.82 -0.940 0.38462E+04 35 diopside 21.68 16.93 -4.75 -0.475 0.64826E+04 37 dolomite,ordered 3.05 -0.33 -3.38 -0.563 0.46110E+04 46 greenalite 22.57 17.97 -4.61 -0.384 0.62830E+04 55 magnesite 2.40 -0.16 -2.56 -0.853 0.34925E+04 56 magnetite 28.64 27.94 -0.70 -0.057 0.95136E+03 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54030E+04 70 pyrrhotite -3.74 -6.41 -2.67 -0.890 0.36413E+04 71 pyrrhotiteFe0.875 -6.07 -7.89 -1.82 -0.671 0.24875E+04 72 quartz -3.75 -5.93 -2.18 -0.727 0.29758E+04 77 siderite -1.76 -4.62 -2.86 -0.954 0.39032E+04 81 talc 23.39 19.48 -3.91 -0.230 0.53363E+04 85 tridymite -3.25 -5.93 -2.68 -0.892 0.36497E+04 88 troilite-low -4.00 -6.41 -2.41 -0.803 0.32852E+04 92 wollastonite 13.43 8.46 -4.97 -0.995 0.67863E+04 94 akaganeite 10.87 9.00 -1.87 -0.404 0.25511E+04 96 chalcedony -3.51 -5.93 -2.42 -0.805 0.32951E+04 100 gypsum -4.58 -9.50 -4.92 -1.230 0.67103E+04 105 dolomite,disordered 4.07 -0.33 -4.40 -0.733 0.60022E+04 106 ferrous-oxide 13.53 9.94 -3.59 -0.898 0.49010E+04 110 silica-amorphous -2.46 -5.93 -3.47 -1.156 0.47316E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 0.0010000 g Current total amount of reactant added: 0.0390000 g New total amount of reactant added: 0.0400000 g Mixing fraction reached given limit of 0.4000E-01 TOTMIX = 0.4000E-01 Execution stopped.