File SKIP_SPECIES.TXT lists species and minerals omitted from the calculations due to given T, P, option switches, or suppression in CHIMRUN, or are suppressed in the SOLTHERM database. It also lists minerals for which density is not specified in SOLTHERM. This is an extended P(to 5 kB), T(to 600 C) run (CON_FLAG = 1). methanol,aq is suppressed in SOLTHERM data file. methanol,aq is suppressed in SOLTHERM data file. CuCl4-3 is suppressed in SOLTHERM data file. H2BO3- is suppressed in SOLTHERM data file. UO2CO3,aq is suppressed in SOLTHERM data file. UO2SO4,aq is suppressed in SOLTHERM data file. UO2Cl2,aq is suppressed in SOLTHERM data file. UO2F2,aq is suppressed in SOLTHERM data file. PO4-3 is suppressed in SOLTHERM data file. H2PO4- is suppressed in SOLTHERM data file. H3PO4 is suppressed in SOLTHERM data file. amesite is suppressed in SOLTHERM data file. antigorite is suppressed in SOLTHERM data file. goethite is suppressed in THIS RUN. goethite is suppressed in THIS RUN. sapphirine-Fe(221) is suppressed in SOLTHERM data file. sapphirine(221) is suppressed in SOLTHERM data file. talc-prl is suppressed in SOLTHERM data file. PrO1.833(s) is suppressed in SOLTHERM data file. niter-NH4 is suppressed in SOLTHERM data file. FMQ_HS-1 is suppressed in THIS RUN. kf-ab-equil is suppressed in THIS RUN. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Species No. Charge Tot.moles Trial molality Gamma Mixing solution H+ 1 1. -0.12519E-01 0.43166E-10 0.9573 0.00000000E+00 H2O 2 0. 0.55507E+02 0.10000E+01 1.0000 0.00000000E+00 Cl- 3 -1. 0.13843E-03 0.13843E-03 0.9570 0.00000000E+00 SO4-- 4 -2. 0.35974E-04 0.65533E-12 0.8854 0.00000000E+00 HCO3- 5 -1. 0.13070E-04 0.94385E-06 0.9570 0.00000000E+00 HS- 6 -1. -0.65812E-05 0.56267E-05 0.9570 0.00000000E+00 H4SiO4 7 0. 0.36462E-02 0.10369E-08 1.0000 0.00000000E+00 Ca++ 8 2. 0.67859E-04 0.67507E-04 0.8852 0.00000000E+00 Mg++ 9 2. 0.56806E-02 0.52779E-04 0.8851 0.00000000E+00 Fe++ 10 2. 0.53838E-03 0.18965E-09 0.8852 0.00000000E+00 Na+ 11 1. 0.16200E-03 0.16199E-03 0.9570 0.00000000E+00 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1384E-07 The following parameters were given: ERPC = 0.1000E-11 pH = 0.0000 PFLUID = 10.0000 SLIM = 0.100000E+03 TEMP = 25.0000 SINC = 0.1000E+01 TEMPC = 0.0000 TOTMIX = 0.499000E+00 ENTH = 0.0000 SENTH = 0.0000 DENTH = 0.0000 TOTWAT = 90.0000 SOLMIN = 0.0000E+00 RM = 0.0000 AQGRM = 999.9993 SUPRNT = 0.1000E-19 VBOX-1 = 1.1996 RHOFRS = 0.0000 RHOROC = 2.5000 The following options were selected: CONFLG = 1 C = 3 IFRAC = 0 IPUNCH = 2 NLOOP = 400 ISTEP = 2 LIMSOL = 1 LOOC = 0 IENTH = 0 ITREF = 0 IDEAL = 0 IPSAT = 1 INCREM = 0 INCP = 0 MINSOL = 1 NEUT = 0 AWAT = 0 CHGF = 0 Of the derived species, only those with molality > 0.10E-19 will appear in the output Species No. Charge Log K(diss) Species No. Charge Log K(diss) HSiO3- 12 -1. 9.8406 MgCO3,aq 46 0. 7.3467 Ca(HSiO3)+ 13 1. 8.8315 Mg(HCO3)+ 47 1. -1.0348 Mg(HSiO3)+ 14 1. 8.5815 MgCl+ 48 1. 0.1360 NaHSiO3,aq 15 0. 8.0107 MgOH+ 49 1. 11.6832 CH4,aq 16 0. 5.8909 NaCl,aq 50 0. 0.7782 C2H6,aq 17 0. 12.4445 NaOH,aq 51 0. 14.2026 C3H8,aq 18 0. 17.2892 O2,aq 52 0. 69.1637 C4H10,aq 19 0. 22.1901 OH- 53 -1. 13.9915 ethanol,aq 20 0. 16.7287 HO2- 54 -1. 62.8867 CO,aq 21 0. 7.1255 H2O2,aq 55 0. 51.2074 CO2,aq 22 0. -6.3405 H2S,aq 56 0. -6.9857 CO3-2 23 -2. 10.3243 S2-2 57 -2. 1.3120 CaCO3,aq 24 0. 6.9985 S3-2 58 -2. -10.2318 Ca(HCO3)+ 25 1. -1.0458 S3- 59 -1. -17.6945 CaCl+ 26 1. 0.2932 S4-2 60 -2. -21.5557 CaCl2,aq 27 0. 0.6463 S5-2 61 -2. -32.6595 CaOH+ 28 1. 12.8342 SO2,aq 62 0. 2.9858 CaSO4,aq 29 0. -2.1096 SO3-2 63 -2. 12.0425 HCl,aq 30 0. 0.7075 HSO3- 64 -1. 4.8423 HClO,aq 31 0. 42.1324 HSO4- 65 -1. -1.9757 ClO- 32 -1. 49.6787 HSO5- 66 -1. 51.8719 HClO2,aq 33 0. 90.2925 S2O3-2 67 -2. -4.7756 Fe+3 34 3. 8.7988 HS2O3- 68 -1. -6.4609 FeCl+ 35 1. 0.1612 H2S2O3,aq 69 0. -7.0455 FeCl2,aq 36 0. 8.1741 S2O4-2 70 -2. 14.7211 FeCl+2 37 2. 7.3189 HS2O4- 71 -1. 12.2305 FeO,aq 38 0. 20.4036 H2S2O4,aq 72 0. 11.8659 FeOH+ 39 1. 9.3129 S2O5-2 73 -2. 14.5003 HFeO2- 40 -1. 29.2025 S2O6-2 74 -2. 16.8455 FeO+ 41 1. 14.4453 S2O8-2 75 -2. 57.0903 FeOH+2 42 2. 11.0029 S3O6-2 76 -2. 7.7927 FeO2- 43 -1. 30.4198 S4O6-2 77 -2. -17.1639 HFeO2,aq 44 0. 20.8182 S5O6-2 78 -2. -13.2443 H2,aq 45 0. 11.5282 79 0. 13.0692 For mixed gases (JSOLS=6), log K(hydrol) = log (K*P) Log K Trial Log K Trial Mineral No. hydrol Moles Mineral No. hydrol Moles H2O,gas 1 2.509 0.0000E+00 minnesotaite 57 15.829 0.0000E+00 CO2,gas 2 -6.813 0.0000E+00 minnesotaite-Mg 58 28.600 0.0000E+00 CH4,gas 3 3.968 0.0000E+00 magnesioferrite 59 36.362 0.0000E+00 H2,gas 4 9.418 0.0000E+00 majorite 60 71.163 0.0000E+00 H2S,gas 5 -6.904 0.0000E+00 merwinite 61 72.488 0.0000E+00 S2,gas 6 -6.236 0.0000E+00 monticellite 62 31.996 0.0000E+00 CO,gas 7 5.113 0.0000E+00 periclase 63 21.386 0.0000E+00 SO3,gas 8 24.876 0.0000E+00 periclase-Fe 64 15.770 0.0000E+00 O2,gas 9 66.258 0.0000E+00 perovskite-Ca 65 30.024 0.0000E+00 SO2,gas 10 4.150 0.0000E+00 perovskite-Fe 66 27.550 0.0000E+00 HCl,gas 11 7.303 0.0000E+00 perovskite-Mg 67 30.041 0.0000E+00 fCO2,1bar20C 12 -7.788 0.0000E+00 phase_A 68 106.851 0.0000E+00 acmite 13 10.050 0.0000E+00 pyrite 69 -24.651 0.1188E-04 akermanite 14 47.757 0.0000E+00 pyrrhotite 70 -3.744 0.0000E+00 akimotoite 15 21.832 0.0000E+00 pyrrhotiteFe0.875 71 -6.066 0.0000E+00 akimotoite-Fe 16 17.450 0.0000E+00 quartz 72 -3.749 0.0000E+00 andradite 17 51.869 0.0000E+00 rankinite 73 52.032 0.0000E+00 anhydrite 18 -4.257 0.0000E+00 riebeckite 74 29.227 0.0000E+00 ankerite 19 -0.278 0.0000E+00 ringwoodite-Fe 75 21.530 0.0000E+00 anthophyllite 20 72.475 0.0000E+00 ringwoodite-Mg 76 36.819 0.0000E+00 anthophyllite-Fe 21 43.965 0.0000E+00 siderite 77 -1.758 0.0000E+00 aragonite 22 2.029 0.0000E+00 spurrite 78 76.575 0.0000E+00 brucite 23 16.437 0.1570E-03 stishovite 79 3.175 0.0000E+00 calcite 24 1.869 0.0000E+00 sulfur 80 -10.517 0.0000E+00 chrysotile 25 32.292 0.0000E+00 talc 81 23.394 0.0000E+00 chondrodite 26 76.239 0.0000E+00 talc-Fe 82 19.624 0.0000E+00 chlorite-Al-free 27 63.746 0.0000E+00 tilleyite 83 54.507 0.0000E+00 clinohumite 28 131.757 0.0000E+00 titanite-CaSi 84 19.390 0.0000E+00 coesite 29 -3.002 0.0000E+00 tridymite 85 -3.255 0.0000E+00 corundum-MgSi 30 24.711 0.0000E+00 tremolite 86 65.626 0.0000E+00 cristobalite 31 -3.111 0.0000E+00 ferroactinolite 87 53.929 0.0000E+00 cummingtonite 32 72.799 0.0000E+00 troilite-low 88 -4.005 0.0000E+00 deerite 33 138.736 0.0000E+00 wadsleyite-Fe 89 21.893 0.0000E+00 diamond 34 -4.478 0.0000E+00 wadsleyite-Mg 90 34.716 0.0000E+00 diopside 35 21.680 0.0000E+00 walstromite 91 14.758 0.0000E+00 hedenbergite 36 19.241 0.0000E+00 wollastonite 92 13.432 0.0000E+00 dolomite,ordered 37 3.047 0.0000E+00 pseudo-wollastonite 93 14.173 0.0000E+00 enstatite 38 23.936 0.0000E+00 akaganeite 94 10.870 0.0000E+00 clinoenstatite-HiP 39 25.290 0.0000E+00 calcium 95 105.272 0.0000E+00 clinoenstatite 40 23.806 0.0000E+00 chalcedony 96 -3.515 0.0000E+00 protoenstatite 41 24.693 0.0000E+00 sepiolite 97 31.532 0.0000E+00 fayalite 42 19.911 0.0000E+00 alite 98 73.679 0.0000E+00 ferrosilite 43 16.247 0.0000E+00 belite 99 38.835 0.0000E+00 forsterite 44 28.686 0.0000E+00 gypsum 100 -4.581 0.0000E+00 graphite 45 -4.987 0.0000E+00 jennite 101 29.456 0.0000E+00 greenalite 46 22.571 0.3020E-06 portlandite 102 22.804 0.0000E+00 grunerite 47 46.486 0.0000E+00 tobermorite 103 11.338 0.0000E+00 halite 48 1.573 0.0000E+00 artinite 104 19.661 0.0000E+00 hematite 49 18.001 0.0000E+00 dolomite,disordered 105 4.067 0.0000E+00 iron 50 24.455 0.0000E+00 ferrous-oxide 106 13.534 0.0000E+00 julgoldite 51 94.252 0.0000E+00 huntite 107 10.318 0.0000E+00 larnite-bredigite 52 39.143 0.0000E+00 hydromagnesite 108 30.872 0.0000E+00 lime 53 32.843 0.0000E+00 nesquehonite 109 4.998 0.0000E+00 lizardite 54 31.343 0.1823E-02 silica-amorphous 110 -2.462 0.0000E+00 magnesite 55 2.401 0.0000E+00 sodium-oxide 111 67.428 0.0000E+00 magnetite 56 28.640 0.1752E-03 112 0.000 0.0000E+00 Initial composition of reactant (wt%): SiO2 43.90 CaO 0.6000 Fe2O3 1.340 Na2O 0.9200E-02 FeO 6.490 FeS 0.6850E-01 MgO 45.90 NaCl 0.5300E-02 Sum of wt% of reactants: 98.3130 Reactant consumed: 0.4990000 g log = -0.3019 Original solution: 999.9993000 g Original solution / Rock added: 2004.01 (Water/Rock Ratio), log = 3.3019 The following minerals and/or gases with identical index are in solid solution: H2O,gas 6 CO2,gas 6 CH4,gas 6 H2,gas 6 H2S,gas 6 S2,gas 6 CO,gas 6 SO3,gas 6 SO2,gas 6 HCl,gas 6 andradite 8 diopside 5 hedenbergite 5 greenalite 18 iron 9 lizardite 18 magnetite 14 talc 7 talc-Fe 7 tremolite 2 ferroactinolite 2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 9 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 0.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9999E+00 Moles total = 0.5551E+02 kg total = 0.1000E+01 Activity = 1.0000 Stoichiometric ionic strength = .3897104E-03 Osmotic coef. = 0.9875 True ionic strength = .5267048E-03 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1384E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.43166E-10 -10.3649 0.41320E-10 -10.3838 0.95725E+00 -0.0190 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13843E-03 -3.8588 0.13247E-03 -3.8779 0.95700E+00 -0.0191 4 SO4-- 0.65533E-12 -12.1835 0.58024E-12 -12.2364 0.88541E+00 -0.0529 5 HCO3- 0.94385E-06 -6.0251 0.90329E-06 -6.0442 0.95703E+00 -0.0191 6 HS- 0.56267E-05 -5.2497 0.53848E-05 -5.2688 0.95701E+00 -0.0191 7 H4SiO4 0.10369E-08 -8.9843 0.10369E-08 -8.9843 0.10000E+01 0.0000 8 Ca++ 0.67507E-04 -4.1706 0.59760E-04 -4.2236 0.88524E+00 -0.0529 9 Mg++ 0.52779E-04 -4.2775 0.46717E-04 -4.3305 0.88515E+00 -0.0530 10 Fe++ 0.18965E-09 -9.7220 0.16788E-09 -9.7750 0.88517E+00 -0.0530 11 Na+ 0.16199E-03 -3.7905 0.15502E-03 -3.8096 0.95699E+00 -0.0191 12 HSiO3- 0.37851E-08 -8.4219 0.36223E-08 -8.4410 0.95700E+00 -0.0191 13 Ca(HSiO3)+ 0.23096E-11 -11.6365 0.22104E-11 -11.6555 0.95704E+00 -0.0191 14 Mg(HSiO3)+ 0.32108E-11 -11.4934 0.30728E-11 -11.5125 0.95704E+00 -0.0191 15 NaHSiO3,aq 0.37953E-10 -10.4208 0.37953E-10 -10.4208 0.10000E+01 0.0000 16 CH4,aq 0.10779E-04 -4.9674 0.10778E-04 -4.9675 0.99991E+00 0.0000 17 C2H6,aq 0.11600E-14 -14.9356 0.11598E-14 -14.9356 0.99991E+00 0.0000 21 CO,aq 0.60860E-19 -19.2157 0.60860E-19 -19.2157 0.10000E+01 0.0000 22 CO2,aq 0.81764E-10 -10.0874 0.81756E-10 -10.0875 0.99991E+00 0.0000 23 CO3-2 0.11701E-05 -5.9318 0.10360E-05 -5.9846 0.88537E+00 -0.0529 24 CaCO3,aq 0.13109E-06 -6.8824 0.13109E-06 -6.8824 0.10000E+01 0.0000 25 Ca(HCO3)+ 0.62680E-09 -9.2029 0.59987E-09 -9.2219 0.95704E+00 -0.0191 26 CaCl+ 0.42115E-08 -8.3756 0.40305E-08 -8.3946 0.95704E+00 -0.0191 27 CaCl2,aq 0.23678E-12 -12.6257 0.23678E-12 -12.6257 0.10000E+01 0.0000 28 CaOH+ 0.22138E-06 -6.6549 0.21187E-06 -6.6739 0.95704E+00 -0.0191 29 CaSO4,aq 0.44629E-14 -14.3504 0.44629E-14 -14.3504 0.10000E+01 0.0000 30 HCl,aq 0.10736E-14 -14.9692 0.10736E-14 -14.9692 0.10000E+01 0.0000 35 FeCl+ 0.16033E-13 -13.7950 0.15344E-13 -13.8141 0.95704E+00 -0.0191 38 FeO,aq 0.38817E-09 -9.4110 0.38817E-09 -9.4110 0.10000E+01 0.0000 39 FeOH+ 0.20656E-08 -8.6850 0.19768E-08 -8.7040 0.95704E+00 -0.0191 40 HFeO2- 0.15597E-07 -7.8069 0.14927E-07 -7.8260 0.95700E+00 -0.0191 41 FeO+ 0.10320E-15 -15.9863 0.98770E-16 -16.0054 0.95704E+00 -0.0191 43 FeO2- 0.64102E-11 -11.1931 0.61346E-11 -11.2122 0.95700E+00 -0.0191 44 HFeO2,aq 0.10128E-11 -11.9945 0.10128E-11 -11.9945 0.10000E+01 0.0000 45 H2,aq 0.64522E-07 -7.1903 0.64516E-07 -7.1903 0.99991E+00 0.0000 46 MgCO3,aq 0.45965E-07 -7.3376 0.45965E-07 -7.3376 0.10000E+01 0.0000 47 Mg(HCO3)+ 0.47774E-09 -9.3208 0.45722E-09 -9.3399 0.95704E+00 -0.0191 48 MgCl+ 0.47284E-08 -8.3253 0.45253E-08 -8.3444 0.95704E+00 -0.0191 49 MgOH+ 0.24502E-05 -5.6108 0.23449E-05 -5.6299 0.95704E+00 -0.0191 50 NaCl,aq 0.34226E-08 -8.4656 0.34226E-08 -8.4656 0.10000E+01 0.0000 51 NaOH,aq 0.23529E-07 -7.6284 0.23529E-07 -7.6284 0.10000E+01 0.0000 53 OH- 0.25789E-03 -3.5886 0.24680E-03 -3.6077 0.95698E+00 -0.0191 56 H2S,aq 0.21530E-08 -8.6670 0.21528E-08 -8.6670 0.99991E+00 0.0000 57 S2-2 0.73343E-16 -16.1346 0.64936E-16 -16.1875 0.88537E+00 -0.0529 63 SO3-2 0.12933E-19 -19.8883 0.11455E-19 -19.9410 0.88570E+00 -0.0527 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4316580E-10 -.2620018E-03 -.2640780E+00 0.0000 2 H2O 0.1000000E+01 0.5550852E+02 0.9999873E+06 0.0000 3 Cl- 0.1384258E-03 0.1384382E-03 0.4907974E+01 6.5060 4 SO4-- 0.6553302E-12 -.1079500E-04 -.1036969E+01 8.5313 5 HCO3- 0.9438486E-06 0.1307108E-04 0.7975486E+00 4.3397 6 HS- 0.5626669E-05 0.1642382E-04 0.5431602E+00 5.1150 7 H4SiO4 0.1036856E-08 0.4865412E-08 0.4676338E-03 -8.9843 8 Ca++ 0.6750739E-04 0.6786470E-04 0.2719840E+01 16.5441 9 Mg++ 0.5277894E-04 0.5528031E-04 0.1343954E+01 16.4371 10 Fe++ 0.1896546E-09 0.1824821E-07 0.1019092E-02 10.9927 11 Na+ 0.1619914E-03 0.1620184E-03 0.3724712E+01 6.5742 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1251877E-01 -.2619801E-03 -.1225679E-01 0.0000000E+00 2 H2O 0.5550657E+02 0.5550392E+02 0.2650732E-02 0.0000000E+00 3 Cl- 0.1384267E-03 0.1384267E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3597388E-04 -.1079410E-04 0.4676798E-04 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6581168E-05 0.1642246E-04 -.2300363E-04 0.0000000E+00 7 H4SiO4 0.3646155E-02 0.4865009E-08 0.3646150E-02 0.0000000E+00 8 Ca++ 0.6785908E-04 0.6785908E-04 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5680580E-02 0.5527573E-04 0.5625305E-02 0.0000000E+00 10 Fe++ 0.5383756E-03 0.1824669E-07 0.5383573E-03 0.0000000E+00 11 Na+ 0.1620049E-03 0.1620049E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2168E-18 Mass of aqueous solution: 0.999933E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 0.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1570E-03 -3.804 0.9157E-02 -2.038 1.646 0.3867E-02 greenalite 0.3020E-06 -6.520 0.1123E-03 -3.950 0.2018E-01 0.3618E-04 lizardite 0.1823E-02 -2.739 0.5051 -0.297 90.79 0.1940 magnetite 0.1752E-03 -3.756 0.4056E-01 -1.392 7.290 0.7799E-02 pyrite 0.1188E-04 -4.925 0.1426E-02 -2.846 0.2562 0.2844E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.1656E-03 0.1656E-03 1.0000 -3.781 lizardite 0.9998E+00 0.9998E+00 1.0000 0.000 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 0.556356 g Volume = 0.206034 cm3 Porosity: 82.8248% V(tot) - V(min): 0.99357E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 0.4990000 g log = -0.3019 Original solution: 999.9993000 g Original solution / Rock added: 2004.01 (Water/Rock Ratio), log = 3.3019 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.0401 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7733E+00 0.9989 0.3099E-01 0.3103E-01 CO2,gas 0.6045E-07 1.0003 0.2426E-08 0.2426E-08 CH4,gas 0.2246E+00 1.0006 0.9019E-02 0.9014E-02 H2,gas 0.2070E-02 1.0000 0.8306E-04 0.8306E-04 H2S,gas 0.4450E-06 0.9997 0.1785E-07 0.1786E-07 S2,gas 0.4483E-31 1.0000 0.1799E-32 0.1799E-32 CO,gas 0.1562E-14 1.0000 0.6266E-16 0.6266E-16 SO3,gas 0.3285E-55 1.0000 0.1318E-56 0.1318E-56 O2,gas 0.5259E-07 1.0000 0.2110E-08 0.2110E-08 SO2,gas 0.3805E-30 1.0000 0.1527E-31 0.1527E-31 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 69 pyrite -24.65 -24.65 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -16.43 -9.62 -3.205 0.13118E+05 -8.615 3 CH4,gas 3.97 0.92 -3.04 -0.761 0.41540E+04 -2.045 4 H2,gas 9.42 4.34 -5.08 -2.903 0.69314E+04 -4.081 5 H2S,gas -6.90 -15.65 -8.75 -4.374 0.11935E+05 -7.748 6 S2,gas -6.24 -39.98 -33.75 -5.192 0.46038E+05 -32.745 7 CO,gas 5.11 -12.09 -17.20 -5.293 0.23470E+05 -16.203 8 SO3,gas 24.88 -33.00 -57.88 -14.470 0.78965E+05 -56.880 9 O2,gas 66.26 -8.68 -74.93 -49.956 0.10223E+06 -73.934 10 SO2,gas 4.15 -28.67 -32.82 -8.751 0.44771E+05 -31.816 11 HCl,gas 7.30 -14.26 -21.56 -10.782 0.29420E+05 -21.564 22 aragonite 2.03 0.12 -1.91 -0.638 0.26094E+04 24 calcite 1.87 0.12 -1.75 -0.584 0.23921E+04 25 chrysotile 32.29 31.34 -0.95 -0.079 0.12949E+04 27 chlorite-Al-free 63.75 62.69 -1.06 -0.044 0.14461E+04 34 diamond -4.48 -7.75 -3.27 -0.935 0.44668E+04 37 dolomite,ordered 3.05 0.13 -2.92 -0.487 0.39864E+04 44 forsterite 28.69 23.89 -4.80 -0.685 0.65426E+04 45 graphite -4.99 -7.75 -2.77 -0.790 0.37727E+04 49 hematite 18.00 17.65 -0.35 -0.043 0.48209E+03 55 magnesite 2.40 0.01 -2.39 -0.797 0.32625E+04 59 magnesioferrite 36.36 34.08 -2.28 -0.186 0.31072E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 10.99 -4.78 -1.194 0.65181E+04 70 pyrrhotite -3.74 -4.66 -0.92 -0.305 0.12501E+04 71 pyrrhotiteFe0.875 -6.07 -6.57 -0.51 -0.186 0.69071E+03 77 siderite -1.76 -5.44 -3.68 -1.226 0.50176E+04 88 troilite-low -4.00 -4.66 -0.66 -0.218 0.89402E+03 94 akaganeite 10.87 8.82 -2.05 -0.443 0.27921E+04 104 artinite 19.66 16.45 -3.21 -0.292 0.43851E+04 105 dolomite,disordered 4.07 0.13 -3.94 -0.657 0.53776E+04 106 ferrous-oxide 13.53 10.99 -2.54 -0.635 0.34676E+04 109 nesquehonite 5.00 0.01 -4.99 -0.832 0.68067E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 0.4990000 g New total amount of reactant added: 1.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 29 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .5398854E-03 Osmotic coef. = 1.0021 True ionic strength = .7871753E-03 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.33451E-10 -10.4756 0.31847E-10 -10.4969 0.95203E+00 -0.0214 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13935E-03 -3.8559 0.13261E-03 -3.8774 0.95166E+00 -0.0215 4 SO4-- 0.22414E-24 -24.6495 0.19411E-24 -24.7119 0.86603E+00 -0.0625 5 HCO3- 0.20785E-19 -19.6822 0.19781E-19 -19.7037 0.95170E+00 -0.0215 6 HS- 0.10483E-03 -3.9795 0.99764E-04 -4.0010 0.95167E+00 -0.0215 7 H4SiO4 0.10278E-08 -8.9881 0.10278E-08 -8.9881 0.10000E+01 0.0000 8 Ca++ 0.17415E-03 -3.7591 0.15078E-03 -3.8217 0.86578E+00 -0.0626 9 Mg++ 0.32057E-04 -4.4941 0.27751E-04 -4.5567 0.86565E+00 -0.0627 10 Fe++ 0.16449E-08 -8.7839 0.14239E-08 -8.8465 0.86568E+00 -0.0626 11 Na+ 0.16588E-03 -3.7802 0.15786E-03 -3.8017 0.95165E+00 -0.0215 12 HSiO3- 0.48957E-08 -8.3102 0.46590E-08 -8.3317 0.95166E+00 -0.0215 13 Ca(HSiO3)+ 0.75370E-11 -11.1228 0.71730E-11 -11.1443 0.95171E+00 -0.0215 14 Mg(HSiO3)+ 0.24668E-11 -11.6079 0.23477E-11 -11.6294 0.95171E+00 -0.0215 15 NaHSiO3,aq 0.49709E-10 -10.3036 0.49709E-10 -10.3036 0.10000E+01 0.0000 16 CH4,aq 0.13073E-04 -4.8836 0.13071E-04 -4.8837 0.99987E+00 -0.0001 17 C2H6,aq 0.58602E-18 -18.2321 0.58595E-18 -18.2321 0.99987E+00 -0.0001 23 CO3-2 0.33993E-19 -19.4686 0.29436E-19 -19.5311 0.86596E+00 -0.0625 26 CaCl+ 0.10696E-07 -7.9708 0.10180E-07 -7.9923 0.95171E+00 -0.0215 27 CaCl2,aq 0.59865E-12 -12.2228 0.59865E-12 -12.2228 0.10000E+01 0.0000 28 CaOH+ 0.72876E-06 -6.1374 0.69356E-06 -6.1589 0.95171E+00 -0.0215 30 HCl,aq 0.82831E-15 -15.0818 0.82831E-15 -15.0818 0.10000E+01 0.0000 35 FeCl+ 0.13690E-12 -12.8636 0.13028E-12 -12.8851 0.95171E+00 -0.0215 38 FeO,aq 0.55428E-08 -8.2563 0.55428E-08 -8.2563 0.10000E+01 0.0000 39 FeOH+ 0.22859E-07 -7.6409 0.21756E-07 -7.6624 0.95171E+00 -0.0215 40 HFeO2- 0.29060E-06 -6.5367 0.27655E-06 -6.5582 0.95166E+00 -0.0215 41 FeO+ 0.21167E-16 -16.6743 0.20145E-16 -16.6958 0.95171E+00 -0.0215 43 FeO2- 0.22134E-11 -11.6549 0.21064E-11 -11.6765 0.95166E+00 -0.0215 44 HFeO2,aq 0.26802E-12 -12.5718 0.26802E-12 -12.5718 0.10000E+01 0.0000 45 H2,aq 0.18786E-03 -3.7262 0.18784E-03 -3.7262 0.99987E+00 -0.0001 48 MgCl+ 0.28274E-08 -8.5486 0.26909E-08 -8.5701 0.95171E+00 -0.0215 49 MgOH+ 0.18990E-05 -5.7215 0.18073E-05 -5.7430 0.95171E+00 -0.0215 50 NaCl,aq 0.34889E-08 -8.4573 0.34889E-08 -8.4573 0.10000E+01 0.0000 51 NaOH,aq 0.31087E-07 -7.5074 0.31087E-07 -7.5074 0.10000E+01 0.0000 53 OH- 0.33649E-03 -3.4730 0.32022E-03 -3.4946 0.95164E+00 -0.0215 56 H2S,aq 0.30744E-07 -7.5122 0.30740E-07 -7.5123 0.99987E+00 -0.0001 57 S2-2 0.88406E-17 -17.0535 0.76557E-17 -17.1160 0.86596E+00 -0.0625 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3345132E-10 -.3869954E-03 -.3900587E+00 0.0000 2 H2O 0.1000000E+01 0.5550879E+02 0.9999833E+06 0.0000 3 Cl- 0.1393487E-03 0.1393657E-03 0.4940813E+01 6.6195 4 SO4-- 0.2241402E-24 -.6003821E-04 -.5767227E+01 -3.7181 5 HCO3- 0.2078530E-19 0.1307301E-04 0.7976591E+00 -9.2068 6 HS- 0.1048306E-03 0.1648996E-03 0.5453428E+01 6.4959 7 H4SiO4 0.1027831E-08 0.5983233E-08 0.5750669E-03 -8.9881 8 Ca++ 0.1741499E-03 0.1748893E-03 0.7009046E+01 17.1722 9 Mg++ 0.3205745E-04 0.3395928E-04 0.8255979E+00 16.4371 10 Fe++ 0.1644868E-08 0.3206452E-06 0.1790664E-01 12.1474 11 Na+ 0.1658841E-03 0.1659187E-03 0.3814346E+01 6.6952 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3763262E-01 -.3869063E-03 -.3724572E-01 0.0000000E+00 2 H2O 0.5550452E+02 0.5549601E+02 0.8508611E-02 0.0000000E+00 3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5695465E-04 -.6002439E-04 0.1169790E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1976988E-04 0.1648616E-03 -.1846315E-03 0.0000000E+00 7 H4SiO4 0.1095308E-01 0.5981856E-08 0.1095307E-01 0.0000000E+00 8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1706451E-01 0.3395146E-04 0.1703056E-01 0.0000000E+00 10 Fe++ 0.1617285E-02 0.3205714E-06 0.1616964E-02 0.0000000E+00 11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.9975E-17 Mass of aqueous solution: 0.999794E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7465E-03 -3.127 0.4354E-01 -1.361 2.595 0.1839E-01 greenalite 0.4852E-04 -4.314 0.1804E-01 -1.744 1.075 0.5813E-02 lizardite 0.5428E-02 -2.265 1.504 0.177 89.65 0.5779 magnetite 0.5017E-03 -3.300 0.1162 -0.935 6.923 0.2234E-01 pyrite -.3383E-04 1.000 -.4058E-02 1.000 -.2419 -.8098E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.8860E-02 0.8860E-02 1.0000 -2.053 lizardite 0.9911E+00 0.9911E+00 1.0000 -0.004 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 pyrite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 1.677822 g Volume = 0.623580 cm3 Porosity: 61.0165% V(tot) - V(min): 0.97602E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 1.4990000 g log = 0.1758 Original solution: 999.9993000 g Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.2839 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1100E+00 0.9923 0.3099E-01 0.3124E-01 CO2,gas 0.1440E-21 1.0018 0.4095E-22 0.4088E-22 CH4,gas 0.3839E-01 1.0036 0.1094E-01 0.1090E-01 H2,gas 0.8516E+00 1.0002 0.2418E+00 0.2418E+00 H2S,gas 0.8995E-06 0.9980 0.2549E-06 0.2554E-06 S2,gas 0.1524E-36 1.0000 0.4327E-37 0.4327E-37 CO,gas 0.1085E-25 1.0000 0.3079E-26 0.3079E-26 SO3,gas 0.9226E-69 1.0000 0.2619E-69 0.2619E-69 O2,gas 0.8768E-15 1.0000 0.2489E-15 0.2489E-15 SO2,gas 0.3112E-40 1.0000 0.8834E-41 0.8834E-41 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -30.20 -23.39 -7.796 0.31908E+05 -22.388 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 7.80 -1.62 -0.924 0.22054E+04 -0.616 5 H2S,gas -6.90 -14.50 -7.59 -3.797 0.10360E+05 -6.594 6 S2,gas -6.24 -44.60 -38.36 -5.902 0.52339E+05 -37.364 7 CO,gas 5.11 -22.40 -27.51 -8.465 0.37534E+05 -26.512 8 SO3,gas 24.88 -45.71 -70.58 -17.645 0.96294E+05 -69.582 9 O2,gas 66.26 -15.60 -81.86 -54.575 0.11168E+06 -80.862 10 SO2,gas 4.15 -37.90 -42.05 -11.214 0.57373E+05 -41.054 11 HCl,gas 7.30 -14.37 -21.68 -10.839 0.29574E+05 -21.677 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13052E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14668E+04 42 fayalite 19.91 15.31 -4.60 -0.658 0.62814E+04 44 forsterite 28.69 23.89 -4.80 -0.686 0.65478E+04 49 hematite 18.00 16.49 -1.51 -0.183 0.20574E+04 50 iron 24.46 19.95 -4.51 -0.949 0.61473E+04 59 magnesioferrite 36.36 32.93 -3.43 -0.280 0.46826E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.15 -3.62 -0.906 0.49428E+04 69 pyrite -24.65 -24.65 0.00 0.000 0.00000E+00 70 pyrrhotite -3.74 -2.35 1.39 0.464 -0.19006E+04 71 pyrrhotiteFe0.875 -6.07 -4.84 1.23 0.452 -0.16770E+04 88 troilite-low -4.00 -2.35 1.65 0.551 -0.22567E+04 94 akaganeite 10.87 8.25 -2.62 -0.567 0.35798E+04 106 ferrous-oxide 13.53 12.15 -1.39 -0.347 0.18922E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 10 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .4821704E-03 Osmotic coef. = 1.0087 True ionic strength = .7627402E-03 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29002E-10 -10.5376 0.27624E-10 -10.5587 0.95247E+00 -0.0211 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13935E-03 -3.8559 0.13268E-03 -3.8772 0.95212E+00 -0.0213 4 SO4-- 0.61018E-25 -25.2145 0.52943E-25 -25.2762 0.86767E+00 -0.0616 5 HCO3- 0.15968E-19 -19.7968 0.15204E-19 -19.8181 0.95215E+00 -0.0213 6 HS- 0.37184E-04 -4.4296 0.35404E-04 -4.4510 0.95212E+00 -0.0213 7 H4SiO4 0.10274E-08 -8.9883 0.10274E-08 -8.9883 0.10000E+01 0.0000 8 Ca++ 0.17404E-03 -3.7594 0.15096E-03 -3.8211 0.86742E+00 -0.0618 9 Mg++ 0.24074E-04 -4.6184 0.20880E-04 -4.6803 0.86730E+00 -0.0618 10 Fe++ 0.12777E-08 -8.8936 0.11082E-08 -8.9554 0.86733E+00 -0.0618 11 Na+ 0.16588E-03 -3.7802 0.15793E-03 -3.8015 0.95210E+00 -0.0213 12 HSiO3- 0.56387E-08 -8.2488 0.53687E-08 -8.2701 0.95212E+00 -0.0213 13 Ca(HSiO3)+ 0.86918E-11 -11.0609 0.82760E-11 -11.0822 0.95216E+00 -0.0213 14 Mg(HSiO3)+ 0.21377E-11 -11.6700 0.20355E-11 -11.6913 0.95216E+00 -0.0213 15 NaHSiO3,aq 0.57307E-10 -10.2418 0.57307E-10 -10.2418 0.10000E+01 0.0000 16 CH4,aq 0.13073E-04 -4.8836 0.13072E-04 -4.8837 0.99989E+00 0.0000 17 C2H6,aq 0.52954E-18 -18.2761 0.52948E-18 -18.2762 0.99989E+00 0.0000 23 CO3-2 0.30063E-19 -19.5220 0.26083E-19 -19.5836 0.86760E+00 -0.0617 26 CaCl+ 0.10710E-07 -7.9702 0.10197E-07 -7.9915 0.95216E+00 -0.0213 27 CaCl2,aq 0.59998E-12 -12.2219 0.59998E-12 -12.2219 0.10000E+01 0.0000 28 CaOH+ 0.84080E-06 -6.0753 0.80058E-06 -6.0966 0.95216E+00 -0.0213 30 HCl,aq 0.71883E-15 -15.1434 0.71883E-15 -15.1434 0.10000E+01 0.0000 35 FeCl+ 0.10654E-12 -12.9725 0.10144E-12 -12.9938 0.95216E+00 -0.0213 38 FeO,aq 0.57333E-08 -8.2416 0.57333E-08 -8.2416 0.10000E+01 0.0000 39 FeOH+ 0.20500E-07 -7.6882 0.19520E-07 -7.7095 0.95216E+00 -0.0213 40 HFeO2- 0.34636E-06 -6.4605 0.32978E-06 -6.4818 0.95212E+00 -0.0213 41 FeO+ 0.18045E-16 -16.7437 0.17181E-16 -16.7649 0.95216E+00 -0.0213 43 FeO2- 0.25078E-11 -11.6007 0.23877E-11 -11.6220 0.95212E+00 -0.0213 44 HFeO2,aq 0.26353E-12 -12.5792 0.26353E-12 -12.5792 0.10000E+01 0.0000 45 H2,aq 0.20790E-03 -3.6821 0.20788E-03 -3.6822 0.99989E+00 0.0000 48 MgCl+ 0.21274E-08 -8.6722 0.20256E-08 -8.6934 0.95216E+00 -0.0213 49 MgOH+ 0.16464E-05 -5.7835 0.15677E-05 -5.8047 0.95216E+00 -0.0213 50 NaCl,aq 0.34921E-08 -8.4569 0.34921E-08 -8.4569 0.10000E+01 0.0000 51 NaOH,aq 0.35855E-07 -7.4454 0.35855E-07 -7.4454 0.10000E+01 0.0000 53 OH- 0.38774E-03 -3.4115 0.36917E-03 -3.4328 0.95209E+00 -0.0213 56 H2S,aq 0.94636E-08 -8.0239 0.94625E-08 -8.0240 0.99989E+00 0.0000 57 S2-2 0.10041E-17 -17.9982 0.87118E-18 -18.0599 0.86760E+00 -0.0617 Charge balance for all species = -.3720E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2900246E-10 -.4433067E-03 -.4468164E+00 0.0000 2 H2O 0.1000000E+01 0.5550886E+02 0.9999861E+06 0.0000 3 Cl- 0.1393495E-03 0.1393658E-03 0.4940823E+01 6.6815 4 SO4-- 0.6101775E-25 -.6504790E-04 -.6248463E+01 -4.1588 5 HCO3- 0.1596755E-19 0.1307302E-04 0.7976607E+00 -9.2593 6 HS- 0.3718388E-04 0.1022412E-03 0.3381246E+01 6.1078 7 H4SiO4 0.1027357E-08 0.6734237E-08 0.6472492E-03 -8.9883 8 Ca++ 0.1740379E-03 0.1748894E-03 0.7009060E+01 17.2963 9 Mg++ 0.2407419E-04 0.2572274E-04 0.6253571E+00 16.4371 10 Fe++ 0.1277699E-08 0.3738773E-06 0.2087945E-01 12.1620 11 Na+ 0.1658794E-03 0.1659188E-03 0.3814354E+01 6.7572 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3763262E-01 -.4432044E-03 -.3718942E-01 0.0000000E+00 2 H2O 0.5550452E+02 0.5549606E+02 0.8464874E-02 0.0000000E+00 3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5695465E-04 -.6503289E-04 0.1219875E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1976988E-04 0.1022177E-03 -.1219875E-03 0.0000000E+00 7 H4SiO4 0.1095308E-01 0.6732683E-08 0.1095307E-01 0.0000000E+00 8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1706451E-01 0.2571681E-04 0.1703879E-01 0.0000000E+00 10 Fe++ 0.1617285E-02 0.3737910E-06 0.1616911E-02 0.0000000E+00 11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8674E-18 Mass of aqueous solution: 0.999792E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7622E-03 -3.118 0.4446E-01 -1.352 2.647 0.1878E-01 greenalite 0.5102E-04 -4.292 0.1897E-01 -1.722 1.129 0.6112E-02 lizardite 0.5426E-02 -2.266 1.503 0.177 89.50 0.5776 magnetite 0.4880E-03 -3.312 0.1130 -0.947 6.724 0.2172E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.9316E-02 0.9316E-02 1.0000 -2.031 lizardite 0.9907E+00 0.9907E+00 1.0000 -0.004 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 1.679842 g Volume = 0.624196 cm3 Porosity: 60.9780% V(tot) - V(min): 0.97540E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 1.4990000 g log = 0.1758 Original solution: 999.9993000 g Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.3097 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1009E+00 0.9916 0.3099E-01 0.3126E-01 CO2,gas 0.8798E-22 1.0019 0.2730E-22 0.2725E-22 CH4,gas 0.3518E-01 1.0039 0.1094E-01 0.1090E-01 H2,gas 0.8639E+00 1.0002 0.2676E+00 0.2676E+00 H2S,gas 0.2539E-06 0.9979 0.7846E-07 0.7863E-07 S2,gas 0.1081E-37 1.0000 0.3347E-38 0.3347E-38 CO,gas 0.7335E-26 1.0000 0.2272E-26 0.2272E-26 SO3,gas 0.1736E-69 1.0000 0.5376E-70 0.5376E-70 O2,gas 0.6562E-15 1.0000 0.2032E-15 0.2032E-15 SO2,gas 0.6478E-41 1.0000 0.2006E-41 0.2006E-41 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 88 troilite-low -4.00 -2.85 1.16 0.386 -0.15786E+04 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -30.38 -23.56 -7.855 0.32148E+05 -22.564 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 7.85 -1.57 -0.899 0.21453E+04 -0.572 5 H2S,gas -6.90 -15.01 -8.11 -4.053 0.11058E+05 -7.105 6 S2,gas -6.24 -45.71 -39.48 -6.073 0.53856E+05 -38.475 7 CO,gas 5.11 -22.53 -27.64 -8.506 0.37714E+05 -26.644 8 SO3,gas 24.88 -46.39 -71.27 -17.817 0.97232E+05 -70.270 9 O2,gas 66.26 -15.69 -81.95 -54.633 0.11180E+06 -80.950 10 SO2,gas 4.15 -38.55 -42.70 -11.386 0.58252E+05 -41.698 11 HCl,gas 7.30 -14.44 -21.74 -10.869 0.29658E+05 -21.739 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13057E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14679E+04 42 fayalite 19.91 15.34 -4.58 -0.654 0.62417E+04 44 forsterite 28.69 23.89 -4.80 -0.686 0.65481E+04 49 hematite 18.00 16.48 -1.52 -0.185 0.20775E+04 50 iron 24.46 20.01 -4.45 -0.936 0.60672E+04 59 magnesioferrite 36.36 32.92 -3.45 -0.281 0.47026E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.16 -3.61 -0.902 0.49227E+04 69 pyrite -24.65 -25.70 -1.05 -0.248 0.14363E+04 70 pyrrhotite -3.74 -2.85 0.90 0.299 -0.12225E+04 71 pyrrhotiteFe0.875 -6.07 -5.34 0.72 0.267 -0.98900E+03 94 akaganeite 10.87 8.24 -2.63 -0.569 0.35898E+04 106 ferrous-oxide 13.53 12.16 -1.37 -0.343 0.18722E+04 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 10 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 1.4990000 Water: Moles liquid = 0.5550E+02 kg liquid = 0.9998E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .4623336E-03 Osmotic coef. = 1.0062 True ionic strength = .7530674E-03 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1393E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27047E-10 -10.5679 0.25766E-10 -10.5889 0.95265E+00 -0.0211 2 H2O 0.10000E+01 0.0000 0.10000E+01 0.0000 3 Cl- 0.13935E-03 -3.8559 0.13270E-03 -3.8771 0.95230E+00 -0.0212 4 SO4-- 0.60706E-26 -26.2168 0.52712E-26 -26.2781 0.86832E+00 -0.0613 5 HCO3- 0.20933E-19 -19.6792 0.19935E-19 -19.7004 0.95234E+00 -0.0212 6 HS- 0.28230E-05 -5.5493 0.26883E-05 -5.5705 0.95230E+00 -0.0212 7 H4SiO4 0.10276E-08 -8.9882 0.10276E-08 -8.9882 0.10000E+01 0.0000 8 Ca++ 0.17398E-03 -3.7595 0.15103E-03 -3.8209 0.86808E+00 -0.0614 9 Mg++ 0.20929E-04 -4.6792 0.18166E-04 -4.7407 0.86796E+00 -0.0615 10 Fe++ 0.10923E-08 -8.9617 0.94811E-09 -9.0231 0.86799E+00 -0.0615 11 Na+ 0.16588E-03 -3.7802 0.15796E-03 -3.8014 0.95229E+00 -0.0212 12 HSiO3- 0.60455E-08 -8.2186 0.57571E-08 -8.2398 0.95230E+00 -0.0212 13 Ca(HSiO3)+ 0.93227E-11 -11.0305 0.88784E-11 -11.0517 0.95234E+00 -0.0212 14 Mg(HSiO3)+ 0.19941E-11 -11.7003 0.18990E-11 -11.7215 0.95234E+00 -0.0212 15 NaHSiO3,aq 0.61463E-10 -10.2114 0.61463E-10 -10.2114 0.10000E+01 0.0000 16 CH4,aq 0.13073E-04 -4.8836 0.13072E-04 -4.8837 0.99989E+00 0.0000 17 C2H6,aq 0.55688E-18 -18.2542 0.55682E-18 -18.2543 0.99989E+00 0.0000 23 CO3-2 0.42228E-19 -19.3744 0.36665E-19 -19.4357 0.86826E+00 -0.0613 24 CaCO3,aq 0.11725E-19 -19.9309 0.11725E-19 -19.9309 0.10000E+01 0.0000 26 CaCl+ 0.10714E-07 -7.9700 0.10204E-07 -7.9912 0.95234E+00 -0.0212 27 CaCl2,aq 0.60046E-12 -12.2215 0.60046E-12 -12.2215 0.10000E+01 0.0000 28 CaOH+ 0.90162E-06 -6.0450 0.85865E-06 -6.0662 0.95234E+00 -0.0212 30 HCl,aq 0.67062E-15 -15.1735 0.67062E-15 -15.1735 0.10000E+01 0.0000 35 FeCl+ 0.91151E-13 -13.0402 0.86807E-13 -13.0614 0.95234E+00 -0.0212 38 FeO,aq 0.56379E-08 -8.2489 0.56379E-08 -8.2489 0.10000E+01 0.0000 39 FeOH+ 0.18800E-07 -7.7258 0.17904E-07 -7.7471 0.95234E+00 -0.0212 40 HFeO2- 0.36509E-06 -6.4376 0.34767E-06 -6.4588 0.95230E+00 -0.0212 41 FeO+ 0.16970E-16 -16.7703 0.16161E-16 -16.7915 0.95234E+00 -0.0212 43 FeO2- 0.27107E-11 -11.5669 0.25814E-11 -11.5881 0.95230E+00 -0.0212 44 HFeO2,aq 0.26575E-12 -12.5755 0.26575E-12 -12.5755 0.10000E+01 0.0000 45 H2,aq 0.19769E-03 -3.7040 0.19767E-03 -3.7041 0.99989E+00 0.0000 48 MgCl+ 0.18509E-08 -8.7326 0.17627E-08 -8.7538 0.95234E+00 -0.0212 49 MgOH+ 0.15354E-05 -5.8138 0.14622E-05 -5.8350 0.95234E+00 -0.0212 50 NaCl,aq 0.34934E-08 -8.4567 0.34934E-08 -8.4567 0.10000E+01 0.0000 51 NaOH,aq 0.38447E-07 -7.4151 0.38447E-07 -7.4151 0.10000E+01 0.0000 53 OH- 0.41562E-03 -3.3813 0.39578E-03 -3.4025 0.95227E+00 -0.0212 56 H2S,aq 0.67028E-09 -9.1737 0.67021E-09 -9.1738 0.99989E+00 0.0000 Charge balance for all species = -.3720E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2704707E-10 -.4686459E-03 -.4723566E+00 0.0000 2 H2O 0.1000000E+01 0.5550888E+02 0.9999872E+06 0.0000 3 Cl- 0.1393497E-03 0.1393658E-03 0.4940826E+01 6.7118 4 SO4-- 0.6070593E-26 -.6249651E-04 -.6003383E+01 -5.1002 5 HCO3- 0.2093259E-19 0.1307301E-04 0.7976611E+00 -9.1114 6 HS- 0.2822990E-05 0.6532017E-04 0.2160221E+01 5.0184 7 H4SiO4 0.1027595E-08 0.7145890E-08 0.6868150E-03 -8.9882 8 Ca++ 0.1739770E-03 0.1748894E-03 0.7009063E+01 17.3569 9 Mg++ 0.2092925E-04 0.2246651E-04 0.5461939E+00 16.4371 10 Fe++ 0.1092307E-08 0.3906199E-06 0.2181447E-01 12.1548 11 Na+ 0.1658768E-03 0.1659188E-03 0.3814356E+01 6.7875 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3763262E-01 -.4685379E-03 -.3716408E-01 0.0000000E+00 2 H2O 0.5550452E+02 0.5549609E+02 0.8433238E-02 0.0000000E+00 3 Cl- 0.1393336E-03 0.1393336E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5695465E-04 -.6248211E-04 0.1194368E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1976988E-04 0.6530512E-04 -.8507500E-04 0.0000000E+00 7 H4SiO4 0.1095308E-01 0.7144243E-08 0.1095307E-01 0.0000000E+00 8 Ca++ 0.1748491E-03 0.1748491E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1706451E-01 0.2246134E-04 0.1704205E-01 0.0000000E+00 10 Fe++ 0.1617285E-02 0.3905299E-06 0.1616894E-02 0.0000000E+00 11 Na+ 0.1658805E-03 0.1658805E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8674E-18 Mass of aqueous solution: 0.999791E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 1.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7617E-03 -3.118 0.4443E-01 -1.352 2.644 0.1876E-01 greenalite 0.4976E-04 -4.303 0.1850E-01 -1.733 1.101 0.5962E-02 lizardite 0.5427E-02 -2.265 1.504 0.177 89.49 0.5777 magnetite 0.4777E-03 -3.321 0.1106 -0.956 6.582 0.2127E-01 troilite-low 0.3436E-04 -4.464 0.3021E-02 -2.520 0.1798 0.6247E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.9087E-02 0.9087E-02 1.0000 -2.042 lizardite 0.9909E+00 0.9909E+00 1.0000 -0.004 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 1.680351 g Volume = 0.624337 cm3 Porosity: 60.9692% V(tot) - V(min): 0.97526E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 1.4990000 g log = 0.1758 Original solution: 999.9993000 g Original solution / Rock added: 667.11 (Water/Rock Ratio), log = 2.8242 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.2966 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1054E+00 0.9919 0.3099E-01 0.3125E-01 CO2,gas 0.1124E-21 1.0018 0.3339E-22 0.3333E-22 CH4,gas 0.3674E-01 1.0038 0.1094E-01 0.1090E-01 H2,gas 0.8579E+00 1.0002 0.2545E+00 0.2544E+00 H2S,gas 0.1878E-07 0.9980 0.5557E-08 0.5569E-08 S2,gas 0.6261E-40 1.0000 0.1857E-40 0.1857E-40 CO,gas 0.8908E-26 1.0000 0.2642E-26 0.2642E-26 SO3,gas 0.1570E-70 1.0000 0.4656E-71 0.4656E-71 O2,gas 0.7579E-15 1.0000 0.2248E-15 0.2248E-15 SO2,gas 0.5572E-42 1.0000 0.1653E-42 0.1653E-42 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -30.29 -23.48 -7.825 0.32028E+05 -22.476 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 7.82 -1.59 -0.911 0.21751E+04 -0.594 5 H2S,gas -6.90 -16.16 -9.26 -4.628 0.12627E+05 -8.255 6 S2,gas -6.24 -47.97 -41.73 -6.420 0.56933E+05 -40.731 7 CO,gas 5.11 -22.47 -27.58 -8.486 0.37624E+05 -26.578 8 SO3,gas 24.88 -47.46 -72.33 -18.083 0.98681E+05 -71.332 9 O2,gas 66.26 -15.65 -81.91 -54.604 0.11174E+06 -80.906 10 SO2,gas 4.15 -39.63 -43.78 -11.675 0.59731E+05 -42.782 11 HCl,gas 7.30 -14.47 -21.77 -10.884 0.29699E+05 -21.769 25 chrysotile 32.29 31.34 -0.96 -0.080 0.13055E+04 27 chlorite-Al-free 63.75 62.67 -1.08 -0.045 0.14674E+04 42 fayalite 19.91 15.32 -4.59 -0.656 0.62614E+04 44 forsterite 28.69 23.89 -4.80 -0.686 0.65479E+04 49 hematite 18.00 16.49 -1.52 -0.184 0.20675E+04 50 iron 24.46 19.98 -4.48 -0.942 0.61069E+04 59 magnesioferrite 36.36 32.92 -3.44 -0.281 0.46927E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.15 -3.62 -0.904 0.49327E+04 69 pyrite -24.65 -27.99 -3.34 -0.785 0.45537E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.49 -0.43 -0.158 0.58465E+03 94 akaganeite 10.87 8.24 -2.63 -0.568 0.35849E+04 106 ferrous-oxide 13.53 12.15 -1.38 -0.345 0.18821E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 1.4990000 g New total amount of reactant added: 2.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3721E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 2.4990000 Water: Moles liquid = 0.5549E+02 kg liquid = 0.9996E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .5801279E-03 Osmotic coef. = 0.9525 True ionic strength = .1042703E-02 Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1402E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.18664E-10 -10.7290 0.17690E-10 -10.7523 0.94778E+00 -0.0233 2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000 3 Cl- 0.14027E-03 -3.8530 0.13288E-03 -3.8765 0.94731E+00 -0.0235 4 SO4-- 0.60211E-27 -27.2203 0.51209E-27 -27.2907 0.85050E+00 -0.0703 5 HCO3- 0.17794E-20 -20.7497 0.16858E-20 -20.7732 0.94736E+00 -0.0235 6 HS- 0.32606E-05 -5.4867 0.30888E-05 -5.5102 0.94732E+00 -0.0235 7 H4SiO4 0.10236E-08 -8.9899 0.10236E-08 -8.9899 0.10000E+01 0.0000 8 Ca++ 0.27985E-03 -3.5531 0.23792E-03 -3.6236 0.85018E+00 -0.0705 9 Mg++ 0.10073E-04 -4.9968 0.85625E-05 -5.0674 0.85002E+00 -0.0706 10 Fe++ 0.66646E-09 -9.1762 0.56653E-09 -9.2468 0.85005E+00 -0.0706 11 Na+ 0.16976E-03 -3.7702 0.16081E-03 -3.7937 0.94729E+00 -0.0235 12 HSiO3- 0.88177E-08 -8.0546 0.83531E-08 -8.0782 0.94731E+00 -0.0235 13 Ca(HSiO3)+ 0.21421E-10 -10.6692 0.20294E-10 -10.6926 0.94737E+00 -0.0235 14 Mg(HSiO3)+ 0.13709E-11 -11.8630 0.12987E-11 -11.8865 0.94737E+00 -0.0235 15 NaHSiO3,aq 0.90787E-10 -10.0420 0.90787E-10 -10.0420 0.10000E+01 0.0000 16 CH4,aq 0.13075E-04 -4.8836 0.13073E-04 -4.8836 0.99986E+00 -0.0001 17 C2H6,aq 0.27342E-18 -18.5632 0.27338E-18 -18.5632 0.99986E+00 -0.0001 26 CaCl+ 0.16990E-07 -7.7698 0.16096E-07 -7.7933 0.94737E+00 -0.0235 27 CaCl2,aq 0.94850E-12 -12.0230 0.94850E-12 -12.0230 0.10000E+01 0.0000 28 CaOH+ 0.20797E-05 -5.6820 0.19703E-05 -5.7055 0.94737E+00 -0.0235 30 HCl,aq 0.46103E-15 -15.3363 0.46103E-15 -15.3363 0.10000E+01 0.0000 35 FeCl+ 0.54826E-13 -13.2610 0.51940E-13 -13.2845 0.94737E+00 -0.0235 38 FeO,aq 0.71471E-08 -8.1459 0.71471E-08 -8.1459 0.10000E+01 0.0000 39 FeOH+ 0.16448E-07 -7.7839 0.15583E-07 -7.8074 0.94737E+00 -0.0235 40 HFeO2- 0.67767E-06 -6.1690 0.64197E-06 -6.1925 0.94731E+00 -0.0235 41 FeO+ 0.10402E-16 -16.9829 0.98544E-17 -17.0064 0.94737E+00 -0.0235 43 FeO2- 0.35252E-11 -11.4528 0.33394E-11 -11.4763 0.94731E+00 -0.0235 44 HFeO2,aq 0.23603E-12 -12.6270 0.23603E-12 -12.6270 0.10000E+01 0.0000 45 H2,aq 0.40277E-03 -3.3949 0.40271E-03 -3.3950 0.99986E+00 -0.0001 48 MgCl+ 0.87818E-09 -9.0564 0.83196E-09 -9.0799 0.94737E+00 -0.0235 49 MgOH+ 0.10597E-05 -5.9748 0.10039E-05 -5.9983 0.94737E+00 -0.0235 50 NaCl,aq 0.35612E-08 -8.4484 0.35612E-08 -8.4484 0.10000E+01 0.0000 51 NaOH,aq 0.57010E-07 -7.2440 0.57010E-07 -7.2440 0.10000E+01 0.0000 53 OH- 0.60856E-03 -3.2157 0.57648E-03 -3.2392 0.94728E+00 -0.0235 56 H2S,aq 0.52875E-09 -9.2767 0.52868E-09 -9.2768 0.99986E+00 -0.0001 Charge balance for all species = -.3720E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1866445E-10 -.7145211E-03 -.7201729E+00 0.0000 2 H2O 0.1000000E+01 0.5550928E+02 0.9999865E+06 0.0000 3 Cl- 0.1402723E-03 0.1402937E-03 0.4973685E+01 6.8757 4 SO4-- 0.6021069E-27 -.1137668E-03 -.1092829E+02 -5.7861 5 HCO3- 0.1779421E-20 0.1307496E-04 0.7977734E+00 -10.0209 6 HS- 0.3260616E-05 0.1170279E-03 0.3870233E+01 5.2421 7 H4SiO4 0.1023611E-08 0.9954925E-08 0.9567931E-03 -8.9899 8 Ca++ 0.2798492E-03 0.2819460E-03 0.1129949E+02 17.8810 9 Mg++ 0.1007335E-04 0.1113390E-04 0.2706793E+00 16.4372 10 Fe++ 0.6664614E-09 0.7019393E-06 0.3920003E-01 12.2578 11 Na+ 0.1697599E-03 0.1698205E-03 0.3904023E+01 6.9586 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6274647E-01 -.7142503E-03 -.6203222E-01 0.0000000E+00 2 H2O 0.5550247E+02 0.5548824E+02 0.1423227E-01 0.0000000E+00 3 Cl- 0.1402406E-03 0.1402406E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7793542E-04 -.1137237E-03 0.1916591E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3295859E-04 0.1169836E-03 -.1499422E-03 0.0000000E+00 7 H4SiO4 0.1826000E-01 0.9951152E-08 0.1825999E-01 0.0000000E+00 8 Ca++ 0.2818391E-03 0.2818391E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2844844E-01 0.1112968E-04 0.2843731E-01 0.0000000E+00 10 Fe++ 0.2696193E-02 0.7016732E-06 0.2695492E-02 0.0000000E+00 11 Na+ 0.1697562E-03 0.1697562E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5204E-17 Mass of aqueous solution: 0.999651E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 2.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1401E-02 -2.854 0.8173E-01 -1.088 2.915 0.3451E-01 greenalite 0.1180E-03 -3.928 0.4385E-01 -1.358 1.564 0.1413E-01 lizardite 0.9012E-02 -2.045 2.497 0.397 89.06 0.9594 magnetite 0.7666E-03 -3.115 0.1775 -0.751 6.329 0.3413E-01 troilite-low 0.4172E-04 -4.380 0.3667E-02 -2.436 0.1308 0.7585E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.1292E-01 0.1292E-01 1.0000 -1.889 lizardite 0.9871E+00 0.9871E+00 1.0000 -0.006 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 2.804031 g Volume = 1.042930 cm3 Porosity: 47.8431% V(tot) - V(min): 0.95667E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 2.4990000 g log = 0.3978 Original solution: 999.9993000 g Original solution / Rock added: 400.16 (Water/Rock Ratio), log = 2.6022 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.5606 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5614E-01 0.9848 0.3099E-01 0.3147E-01 CO2,gas 0.3446E-23 1.0036 0.1939E-23 0.1932E-23 CH4,gas 0.1937E-01 1.0072 0.1094E-01 0.1086E-01 H2,gas 0.9245E+00 1.0004 0.5185E+00 0.5183E+00 H2S,gas 0.7850E-08 0.9961 0.4384E-08 0.4401E-08 S2,gas 0.4966E-41 1.0000 0.2784E-41 0.2784E-41 CO,gas 0.5574E-27 1.0000 0.3125E-27 0.3125E-27 SO3,gas 0.3803E-72 1.0000 0.2132E-72 0.2132E-72 O2,gas 0.9660E-16 1.0000 0.5416E-16 0.5416E-16 SO2,gas 0.2750E-43 1.0000 0.1542E-43 0.1542E-43 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -31.53 -24.71 -8.238 0.33715E+05 -23.713 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40397E+04 -1.961 4 H2,gas 9.42 8.13 -1.29 -0.734 0.17535E+04 -0.285 5 H2S,gas -6.90 -16.26 -9.36 -4.679 0.12767E+05 -8.358 6 S2,gas -6.24 -48.79 -42.56 -6.547 0.58058E+05 -41.555 7 CO,gas 5.11 -23.39 -28.51 -8.771 0.38889E+05 -27.505 8 SO3,gas 24.88 -48.80 -73.67 -18.418 0.10051E+06 -72.671 9 O2,gas 66.26 -16.27 -82.52 -55.016 0.11259E+06 -81.524 10 SO2,gas 4.15 -40.66 -44.81 -11.950 0.61136E+05 -43.812 11 HCl,gas 7.30 -14.63 -21.93 -10.966 0.29921E+05 -21.931 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13101E+04 27 chlorite-Al-free 63.75 62.66 -1.08 -0.045 0.14766E+04 42 fayalite 19.91 15.53 -4.39 -0.626 0.59826E+04 44 forsterite 28.69 23.88 -4.80 -0.686 0.65502E+04 49 hematite 18.00 16.38 -1.62 -0.196 0.22081E+04 50 iron 24.46 20.39 -4.06 -0.856 0.55448E+04 59 magnesioferrite 36.36 32.82 -3.54 -0.289 0.48332E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.26 -3.51 -0.878 0.47921E+04 69 pyrite -24.65 -28.40 -3.75 -0.882 0.51159E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.55 -0.48 -0.176 0.65450E+03 92 wollastonite 13.43 8.89 -4.54 -0.908 0.61944E+04 94 akaganeite 10.87 8.19 -2.68 -0.579 0.36551E+04 102 portlandite 22.80 17.88 -4.92 -0.985 0.67169E+04 106 ferrous-oxide 13.53 12.26 -1.28 -0.319 0.17416E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 2.4990000 g New total amount of reactant added: 3.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3720E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 3.4990000 Water: Moles liquid = 0.5548E+02 kg liquid = 0.9995E+00 Moles total = 0.5550E+02 kg total = 0.9999E+00 Activity = 1.0000 Stoichiometric ionic strength = .7168829E-03 Osmotic coef. = 0.9680 True ionic strength = .1351368E-02 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1411E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.14082E-10 -10.8513 0.13285E-10 -10.8767 0.94339E+00 -0.0253 2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000 3 Cl- 0.14119E-03 -3.8502 0.13312E-03 -3.8758 0.94279E+00 -0.0256 4 SO4-- 0.20199E-27 -27.6947 0.16858E-27 -27.7732 0.83462E+00 -0.0785 5 HCO3- 0.50320E-21 -21.2983 0.47445E-21 -21.3238 0.94285E+00 -0.0256 6 HS- 0.38326E-05 -5.4165 0.36134E-05 -5.4421 0.94280E+00 -0.0256 7 H4SiO4 0.10208E-08 -8.9911 0.10208E-08 -8.9911 0.10000E+01 0.0000 8 Ca++ 0.38525E-03 -3.4143 0.32138E-03 -3.4930 0.83421E+00 -0.0787 9 Mg++ 0.57900E-05 -5.2373 0.48289E-05 -5.3161 0.83401E+00 -0.0788 10 Fe++ 0.43604E-09 -9.3605 0.36368E-09 -9.4393 0.83406E+00 -0.0788 11 Na+ 0.17364E-03 -3.7603 0.16370E-03 -3.7859 0.94276E+00 -0.0256 12 HSiO3- 0.11765E-07 -7.9294 0.11092E-07 -7.9550 0.94279E+00 -0.0256 13 Ca(HSiO3)+ 0.38607E-10 -10.4133 0.36401E-10 -10.4389 0.94286E+00 -0.0256 14 Mg(HSiO3)+ 0.10316E-11 -11.9865 0.97263E-12 -12.0121 0.94286E+00 -0.0256 15 NaHSiO3,aq 0.12273E-09 -9.9111 0.12273E-09 -9.9111 0.10000E+01 0.0000 16 CH4,aq 0.13077E-04 -4.8835 0.13075E-04 -4.8836 0.99983E+00 -0.0001 17 C2H6,aq 0.18543E-18 -18.7318 0.18540E-18 -18.7319 0.99983E+00 -0.0001 26 CaCl+ 0.23101E-07 -7.6364 0.21781E-07 -7.6619 0.94286E+00 -0.0256 27 CaCl2,aq 0.12858E-11 -11.8908 0.12858E-11 -11.8908 0.10000E+01 0.0000 28 CaOH+ 0.37587E-05 -5.4250 0.35440E-05 -5.4505 0.94286E+00 -0.0256 30 HCl,aq 0.34684E-15 -15.4599 0.34684E-15 -15.4599 0.10000E+01 0.0000 35 FeCl+ 0.35426E-13 -13.4507 0.33402E-13 -13.4762 0.94286E+00 -0.0256 38 FeO,aq 0.81355E-08 -8.0896 0.81355E-08 -8.0896 0.10000E+01 0.0000 39 FeOH+ 0.14128E-07 -7.8499 0.13320E-07 -7.8755 0.94286E+00 -0.0256 40 HFeO2- 0.10321E-05 -5.9863 0.97306E-06 -6.0119 0.94279E+00 -0.0256 41 FeO+ 0.73567E-17 -17.1333 0.69363E-17 -17.1589 0.94286E+00 -0.0256 43 FeO2- 0.44208E-11 -11.3545 0.41679E-11 -11.3801 0.94279E+00 -0.0256 44 HFeO2,aq 0.22122E-12 -12.6552 0.22122E-12 -12.6552 0.10000E+01 0.0000 45 H2,aq 0.59405E-03 -3.2262 0.59395E-03 -3.2262 0.99983E+00 -0.0001 48 MgCl+ 0.49851E-09 -9.3023 0.47003E-09 -9.3279 0.94286E+00 -0.0256 49 MgOH+ 0.79959E-06 -6.0971 0.75391E-06 -6.1227 0.94286E+00 -0.0256 50 NaCl,aq 0.36317E-08 -8.4399 0.36317E-08 -8.4399 0.10000E+01 0.0000 51 NaOH,aq 0.77280E-07 -7.1119 0.77280E-07 -7.1119 0.10000E+01 0.0000 53 OH- 0.81425E-03 -3.0892 0.76764E-03 -3.1148 0.94275E+00 -0.0256 56 H2S,aq 0.46453E-09 -9.3330 0.46445E-09 -9.3331 0.99983E+00 -0.0001 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1408172E-10 -.9705408E-03 -.9782097E+00 0.0000 2 H2O 0.1000000E+01 0.5550968E+02 0.9999854E+06 0.0000 3 Cl- 0.1411948E-03 0.1412221E-03 0.5006555E+01 7.0009 4 SO4-- 0.2019866E-27 -.1615903E-03 -.1552203E+02 -6.0199 5 HCO3- 0.5032019E-21 0.1307691E-04 0.7978858E+00 -10.4472 6 HS- 0.3832640E-05 0.1654234E-03 0.5470676E+01 5.4346 7 H4SiO4 0.1020774E-08 0.1294854E-07 0.1244507E-02 -8.9911 8 Ca++ 0.3852527E-03 0.3890346E-03 0.1559113E+02 18.2603 9 Mg++ 0.5790029E-05 0.6590120E-05 0.1602129E+00 16.4372 10 Fe++ 0.4360420E-09 0.1054813E-05 0.5890589E-01 12.3140 11 Na+ 0.1736425E-03 0.1737235E-03 0.3993717E+01 7.0907 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8786032E-01 -.9700282E-03 -.8689030E-01 0.0000000E+00 2 H2O 0.5550042E+02 0.5548036E+02 0.2005944E-01 0.0000000E+00 3 Cl- 0.1411475E-03 0.1411475E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.9891619E-04 -.1615050E-03 0.2604212E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4614731E-04 0.1653361E-03 -.2114834E-03 0.0000000E+00 7 H4SiO4 0.2556693E-01 0.1294170E-07 0.2556691E-01 0.0000000E+00 8 Ca++ 0.3888291E-03 0.3888291E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3983237E-01 0.6586640E-05 0.3982578E-01 0.0000000E+00 10 Fe++ 0.3775102E-02 0.1054256E-05 0.3774048E-02 0.0000000E+00 11 Na+ 0.1736318E-03 0.1736318E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6072E-17 Mass of aqueous solution: 0.999510E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 3.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2075E-02 -2.683 0.1211 -0.917 3.082 0.5112E-01 greenalite 0.2000E-03 -3.699 0.7435E-01 -1.129 1.893 0.2396E-01 lizardite 0.1258E-01 -1.900 3.487 0.542 88.78 1.340 magnetite 0.1042E-02 -2.982 0.2412 -0.618 6.140 0.4638E-01 troilite-low 0.4894E-04 -4.310 0.4302E-02 -2.366 0.1095 0.8897E-03 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.1565E-01 0.1565E-01 1.0000 -1.806 lizardite 0.9844E+00 0.9844E+00 1.0000 -0.007 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 3.927838 g Volume = 1.461948 cm3 Porosity: 39.0754% V(tot) - V(min): 0.93765E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 3.4990000 g log = 0.5439 Original solution: 999.9993000 g Original solution / Rock added: 285.80 (Water/Rock Ratio), log = 2.4561 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 0.8068 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.3927E-01 0.9782 0.3099E-01 0.3169E-01 CO2,gas 0.5052E-24 1.0053 0.4097E-24 0.4076E-24 CH4,gas 0.1342E-01 1.0104 0.1094E-01 0.1083E-01 H2,gas 0.9473E+00 1.0005 0.7647E+00 0.7643E+00 H2S,gas 0.4800E-08 0.9944 0.3851E-08 0.3873E-08 S2,gas 0.1224E-41 1.0000 0.9878E-42 0.9878E-42 CO,gas 0.1207E-27 1.0000 0.9741E-28 0.9741E-28 SO3,gas 0.4907E-73 1.0000 0.3959E-73 0.3959E-73 O2,gas 0.3086E-16 1.0000 0.2490E-16 0.2490E-16 SO2,gas 0.5233E-44 1.0000 0.4222E-44 0.4222E-44 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -32.20 -25.39 -8.462 0.34636E+05 -24.387 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40396E+04 -1.961 4 H2,gas 9.42 8.30 -1.12 -0.638 0.15233E+04 -0.117 5 H2S,gas -6.90 -16.32 -9.41 -4.707 0.12844E+05 -8.414 6 S2,gas -6.24 -49.24 -43.01 -6.616 0.58672E+05 -42.005 7 CO,gas 5.11 -23.90 -29.01 -8.927 0.39580E+05 -28.011 8 SO3,gas 24.88 -49.53 -74.40 -18.601 0.10151E+06 -73.402 9 O2,gas 66.26 -16.60 -82.86 -55.241 0.11305E+06 -81.862 10 SO2,gas 4.15 -41.22 -45.37 -12.100 0.61904E+05 -44.375 11 HCl,gas 7.30 -14.75 -22.06 -11.028 0.30089E+05 -22.055 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13133E+04 27 chlorite-Al-free 63.75 62.66 -1.09 -0.045 0.14831E+04 35 diopside 21.68 16.72 -4.96 -0.496 0.67730E+04 42 fayalite 19.91 15.64 -4.27 -0.611 0.58308E+04 44 forsterite 28.69 23.88 -4.80 -0.686 0.65519E+04 49 hematite 18.00 16.33 -1.67 -0.203 0.22848E+04 50 iron 24.46 20.62 -3.84 -0.808 0.52378E+04 59 magnesioferrite 36.36 32.76 -3.60 -0.294 0.49099E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.31 -3.46 -0.864 0.47154E+04 69 pyrite -24.65 -28.63 -3.97 -0.935 0.54228E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.57 -0.51 -0.187 0.69264E+03 92 wollastonite 13.43 9.27 -4.16 -0.832 0.56785E+04 93 pseudo-wollastonite 14.17 9.27 -4.90 -0.981 0.66894E+04 94 akaganeite 10.87 8.16 -2.71 -0.585 0.36935E+04 102 portlandite 22.80 18.26 -4.54 -0.909 0.61994E+04 106 ferrous-oxide 13.53 12.31 -1.22 -0.305 0.16648E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 3.4990000 g New total amount of reactant added: 4.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 10 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 4.4990000 Water: Moles liquid = 0.5547E+02 kg liquid = 0.9993E+00 Moles total = 0.5550E+02 kg total = 0.9998E+00 Activity = 1.0000 Stoichiometric ionic strength = .8625466E-03 Osmotic coef. = 0.9699 True ionic strength = .1666027E-02 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1421E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.11291E-10 -10.9473 0.10608E-10 -10.9744 0.93949E+00 -0.0271 2 H2O 0.99999E+00 0.0000 0.99999E+00 0.0000 3 Cl- 0.14212E-03 -3.8474 0.13341E-03 -3.8748 0.93875E+00 -0.0274 4 SO4-- 0.10210E-27 -27.9910 0.83789E-28 -28.0768 0.82064E+00 -0.0858 5 HCO3- 0.21913E-21 -21.6593 0.20573E-21 -21.6867 0.93883E+00 -0.0274 6 HS- 0.44125E-05 -5.3553 0.41423E-05 -5.3828 0.93876E+00 -0.0274 7 H4SiO4 0.10185E-08 -8.9920 0.10185E-08 -8.9920 0.10000E+01 0.0000 8 Ca++ 0.49021E-03 -3.3096 0.40205E-03 -3.3957 0.82016E+00 -0.0861 9 Mg++ 0.37554E-05 -5.4253 0.30791E-05 -5.5116 0.81991E+00 -0.0862 10 Fe++ 0.30895E-09 -9.5101 0.25333E-09 -9.5963 0.81997E+00 -0.0862 11 Na+ 0.17753E-03 -3.7507 0.16665E-03 -3.7782 0.93872E+00 -0.0275 12 HSiO3- 0.14765E-07 -7.8308 0.13860E-07 -7.8582 0.93875E+00 -0.0274 13 Ca(HSiO3)+ 0.60609E-10 -10.2175 0.56902E-10 -10.2449 0.93884E+00 -0.0274 14 Mg(HSiO3)+ 0.82543E-12 -12.0833 0.77494E-12 -12.1107 0.93884E+00 -0.0274 15 NaHSiO3,aq 0.15611E-09 -9.8066 0.15611E-09 -9.8066 0.10000E+01 0.0000 16 CH4,aq 0.13079E-04 -4.8834 0.13076E-04 -4.8835 0.99980E+00 -0.0001 17 C2H6,aq 0.14228E-18 -18.8469 0.14225E-18 -18.8470 0.99980E+00 -0.0001 26 CaCl+ 0.29088E-07 -7.5363 0.27309E-07 -7.5637 0.93884E+00 -0.0274 27 CaCl2,aq 0.16157E-11 -11.7916 0.16157E-11 -11.7916 0.10000E+01 0.0000 28 CaOH+ 0.59138E-05 -5.2281 0.55521E-05 -5.2555 0.93884E+00 -0.0274 30 HCl,aq 0.27757E-15 -15.5566 0.27757E-15 -15.5566 0.10000E+01 0.0000 35 FeCl+ 0.24838E-13 -13.6049 0.23319E-13 -13.6323 0.93884E+00 -0.0274 38 FeO,aq 0.88874E-08 -8.0512 0.88874E-08 -8.0512 0.10000E+01 0.0000 39 FeOH+ 0.12377E-07 -7.9074 0.11620E-07 -7.9348 0.93884E+00 -0.0274 40 HFeO2- 0.14180E-05 -5.8483 0.13312E-05 -5.8758 0.93875E+00 -0.0274 41 FeO+ 0.56446E-17 -17.2484 0.52993E-17 -17.2758 0.93884E+00 -0.0274 43 FeO2- 0.53197E-11 -11.2741 0.49939E-11 -11.3016 0.93875E+00 -0.0274 44 HFeO2,aq 0.21166E-12 -12.6744 0.21166E-12 -12.6744 0.10000E+01 0.0000 45 H2,aq 0.77447E-03 -3.1110 0.77431E-03 -3.1111 0.99980E+00 -0.0001 48 MgCl+ 0.31994E-09 -9.4949 0.30037E-09 -9.5223 0.93884E+00 -0.0274 49 MgOH+ 0.64123E-06 -6.1930 0.60201E-06 -6.2204 0.93884E+00 -0.0274 50 NaCl,aq 0.37052E-08 -8.4312 0.37052E-08 -8.4312 0.10000E+01 0.0000 51 NaOH,aq 0.98519E-07 -7.0065 0.98519E-07 -7.0065 0.10000E+01 0.0000 53 OH- 0.10241E-02 -2.9897 0.96132E-03 -3.0171 0.93870E+00 -0.0275 56 H2S,aq 0.42524E-09 -9.3714 0.42516E-09 -9.3715 0.99980E+00 -0.0001 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1129130E-10 -.1228665E-02 -.1238363E+01 0.0000 2 H2O 0.1000000E+01 0.5551007E+02 0.9999841E+06 0.0000 3 Cl- 0.1421176E-03 0.1421507E-03 0.5039435E+01 7.0996 4 SO4-- 0.1021027E-27 -.2066961E-03 -.1985463E+02 -6.1281 5 HCO3- 0.2191326E-21 0.1307886E-04 0.7979985E+00 -10.7123 6 HS- 0.4412517E-05 0.2111090E-03 0.6981473E+01 5.5916 7 H4SiO4 0.1018507E-08 0.1600062E-07 0.1537835E-02 -8.9920 8 Ca++ 0.4902124E-03 0.4961553E-03 0.1988399E+02 18.5530 9 Mg++ 0.3755413E-05 0.4396963E-05 0.1068940E+00 16.4372 10 Fe++ 0.3089492E-09 0.1439627E-05 0.8039511E-01 12.3524 11 Na+ 0.1775254E-03 0.1776277E-03 0.4083437E+01 7.1962 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1129742E+00 -.1227833E-02 -.1117463E+00 0.0000000E+00 2 H2O 0.5549837E+02 0.5547246E+02 0.2591462E-01 0.0000000E+00 3 Cl- 0.1420544E-03 0.1420544E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1198970E-03 -.2065560E-03 0.3264530E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5933602E-04 0.2109660E-03 -.2703020E-03 0.0000000E+00 7 H4SiO4 0.3287385E-01 0.1598978E-07 0.3287384E-01 0.0000000E+00 8 Ca++ 0.4958191E-03 0.4958191E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.5121629E-01 0.4393983E-05 0.5121190E-01 0.0000000E+00 10 Fe++ 0.4854011E-02 0.1438651E-05 0.4852573E-02 0.0000000E+00 11 Na+ 0.1775074E-03 0.1775074E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1214E-16 Mass of aqueous solution: 0.999369E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 4.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2780E-02 -2.556 0.1622 -0.790 3.210 0.6848E-01 greenalite 0.2930E-03 -3.533 0.1089 -0.963 2.156 0.3510E-01 lizardite 0.1614E-01 -1.792 4.474 0.651 88.55 1.719 magnetite 0.1306E-02 -2.884 0.3023 -0.520 5.984 0.5813E-01 troilite-low 0.5615E-04 -4.251 0.4936E-02 -2.307 0.9770E-01 0.1021E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.1783E-01 0.1783E-01 1.0000 -1.749 lizardite 0.9822E+00 0.9822E+00 1.0000 -0.008 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 5.051921 g Volume = 1.881373 cm3 Porosity: 32.7985% V(tot) - V(min): 0.91823E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 4.4990000 g log = 0.6531 Original solution: 999.9993000 g Original solution / Rock added: 222.27 (Water/Rock Ratio), log = 2.3469 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.0389 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.3070E-01 0.9719 0.3099E-01 0.3189E-01 CO2,gas 0.1356E-24 1.0069 0.1419E-24 0.1409E-24 CH4,gas 0.1039E-01 1.0135 0.1094E-01 0.1080E-01 H2,gas 0.9589E+00 1.0007 0.9969E+00 0.9962E+00 H2S,gas 0.3418E-08 0.9928 0.3525E-08 0.3551E-08 S2,gas 0.4688E-42 1.0000 0.4870E-42 0.4870E-42 CO,gas 0.4233E-28 1.0000 0.4397E-28 0.4397E-28 SO3,gas 0.1208E-73 1.0000 0.1255E-73 0.1255E-73 O2,gas 0.1410E-16 1.0000 0.1465E-16 0.1465E-16 SO2,gas 0.1679E-44 1.0000 0.1744E-44 0.1744E-44 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -32.66 -25.85 -8.616 0.35264E+05 -24.848 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40395E+04 -1.961 4 H2,gas 9.42 8.42 -1.00 -0.572 0.13661E+04 -0.001 5 H2S,gas -6.90 -16.36 -9.45 -4.726 0.12896E+05 -8.453 6 S2,gas -6.24 -49.55 -43.31 -6.663 0.59091E+05 -42.312 7 CO,gas 5.11 -24.24 -29.36 -9.033 0.40051E+05 -28.357 8 SO3,gas 24.88 -50.03 -74.90 -18.725 0.10219E+06 -73.901 9 O2,gas 66.26 -16.83 -83.09 -55.395 0.11336E+06 -82.092 10 SO2,gas 4.15 -41.61 -45.76 -12.202 0.62428E+05 -44.758 11 HCl,gas 7.30 -14.85 -22.15 -11.076 0.30221E+05 -22.152 25 chrysotile 32.29 31.33 -0.96 -0.080 0.13160E+04 27 chlorite-Al-free 63.75 62.65 -1.09 -0.045 0.14884E+04 35 diopside 21.68 17.01 -4.67 -0.467 0.63763E+04 42 fayalite 19.91 15.71 -4.20 -0.600 0.57273E+04 44 forsterite 28.69 23.88 -4.80 -0.686 0.65532E+04 49 hematite 18.00 16.29 -1.71 -0.208 0.23372E+04 50 iron 24.46 20.77 -3.69 -0.776 0.50283E+04 59 magnesioferrite 36.36 32.72 -3.64 -0.297 0.49623E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.35 -3.42 -0.854 0.46630E+04 69 pyrite -24.65 -28.78 -4.13 -0.971 0.56323E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.59 -0.53 -0.194 0.71867E+03 92 wollastonite 13.43 9.56 -3.87 -0.774 0.52805E+04 93 pseudo-wollastonite 14.17 9.56 -4.61 -0.922 0.62914E+04 94 akaganeite 10.87 8.14 -2.73 -0.590 0.37197E+04 102 portlandite 22.80 18.55 -4.25 -0.850 0.58001E+04 103 tobermorite 11.34 6.46 -4.88 -1.330 0.66518E+04 106 ferrous-oxide 13.53 12.35 -1.18 -0.295 0.16125E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 4.4990000 g New total amount of reactant added: 5.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3721E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 5.4990000 Water: Moles liquid = 0.5546E+02 kg liquid = 0.9992E+00 Moles total = 0.5550E+02 kg total = 0.9998E+00 Activity = 1.0000 Stoichiometric ionic strength = .1013644E-02 Osmotic coef. = 0.9698 True ionic strength = .1982688E-02 Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1430E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.94316E-11 -11.0254 0.88277E-11 -11.0542 0.93597E+00 -0.0287 2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000 3 Cl- 0.14304E-03 -3.8445 0.13376E-03 -3.8737 0.93511E+00 -0.0291 4 SO4-- 0.62958E-28 -28.2009 0.50883E-28 -28.2934 0.80820E+00 -0.0925 5 HCO3- 0.11884E-21 -21.9250 0.11114E-21 -21.9541 0.93520E+00 -0.0291 6 HS- 0.49799E-05 -5.3028 0.46568E-05 -5.3319 0.93512E+00 -0.0291 7 H4SiO4 0.10166E-08 -8.9929 0.10166E-08 -8.9929 0.10000E+01 0.0000 8 Ca++ 0.59475E-03 -3.2257 0.48035E-03 -3.3184 0.80764E+00 -0.0928 9 Mg++ 0.26411E-05 -5.5782 0.21323E-05 -5.6711 0.80736E+00 -0.0929 10 Fe++ 0.23224E-09 -9.6341 0.18752E-09 -9.7270 0.80743E+00 -0.0929 11 Na+ 0.18141E-03 -3.7413 0.16963E-03 -3.7705 0.93507E+00 -0.0292 12 HSiO3- 0.17778E-07 -7.7501 0.16624E-07 -7.7793 0.93511E+00 -0.0291 13 Ca(HSiO3)+ 0.87189E-10 -10.0595 0.81540E-10 -10.0886 0.93521E+00 -0.0291 14 Mg(HSiO3)+ 0.68827E-12 -12.1622 0.64368E-12 -12.1913 0.93521E+00 -0.0291 15 NaHSiO3,aq 0.19059E-09 -9.7199 0.19059E-09 -9.7199 0.10000E+01 0.0000 16 CH4,aq 0.13081E-04 -4.8834 0.13078E-04 -4.8835 0.99976E+00 -0.0001 17 C2H6,aq 0.11653E-18 -18.9336 0.11650E-18 -18.9337 0.99976E+00 -0.0001 26 CaCl+ 0.34977E-07 -7.4562 0.32711E-07 -7.4853 0.93521E+00 -0.0291 27 CaCl2,aq 0.19403E-11 -11.7121 0.19403E-11 -11.7121 0.10000E+01 0.0000 28 CaOH+ 0.85233E-05 -5.0694 0.79711E-05 -5.0985 0.93521E+00 -0.0291 30 HCl,aq 0.23159E-15 -15.6353 0.23159E-15 -15.6353 0.10000E+01 0.0000 35 FeCl+ 0.18505E-13 -13.7327 0.17306E-13 -13.7618 0.93521E+00 -0.0291 38 FeO,aq 0.94997E-08 -8.0223 0.94997E-08 -8.0223 0.10000E+01 0.0000 39 FeOH+ 0.11052E-07 -7.9566 0.10336E-07 -7.9857 0.93521E+00 -0.0291 40 HFeO2- 0.18285E-05 -5.7379 0.17099E-05 -5.7670 0.93511E+00 -0.0291 41 FeO+ 0.45610E-17 -17.3409 0.42655E-17 -17.3700 0.93521E+00 -0.0291 43 FeO2- 0.62072E-11 -11.2071 0.58044E-11 -11.2362 0.93511E+00 -0.0291 44 HFeO2,aq 0.20472E-12 -12.6888 0.20472E-12 -12.6888 0.10000E+01 0.0000 45 H2,aq 0.94587E-03 -3.0242 0.94565E-03 -3.0243 0.99976E+00 -0.0001 48 MgCl+ 0.22300E-09 -9.6517 0.20855E-09 -9.6808 0.93521E+00 -0.0291 49 MgOH+ 0.53568E-06 -6.2711 0.50098E-06 -6.3002 0.93521E+00 -0.0291 50 NaCl,aq 0.37813E-08 -8.4224 0.37813E-08 -8.4224 0.10000E+01 0.0000 51 NaOH,aq 0.12051E-06 -6.9190 0.12051E-06 -6.9190 0.10000E+01 0.0000 53 OH- 0.12354E-02 -2.9082 0.11552E-02 -2.9373 0.93505E+00 -0.0292 56 H2S,aq 0.39784E-09 -9.4003 0.39775E-09 -9.4004 0.99976E+00 -0.0001 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.9431561E-11 -.1486610E-02 -.1498331E+01 0.0000 2 H2O 0.1000000E+01 0.5551046E+02 0.9999826E+06 0.0000 3 Cl- 0.1430407E-03 0.1430797E-03 0.5072326E+01 7.1805 4 SO4-- 0.6295827E-28 -.2495482E-03 -.2397068E+02 -6.1851 5 HCO3- 0.1188433E-21 0.1308082E-04 0.7981114E+00 -10.9000 6 HS- 0.4979920E-05 0.2545285E-03 0.8417304E+01 5.7222 7 H4SiO4 0.1016594E-08 0.1907301E-07 0.1833109E-02 -8.9929 8 Ca++ 0.5947500E-03 0.6033084E-03 0.2417806E+02 18.7899 9 Mg++ 0.2641103E-05 0.3177010E-05 0.7723523E-01 16.4372 10 Fe++ 0.2322449E-09 0.1849324E-05 0.1032735E+00 12.3814 11 Na+ 0.1814087E-03 0.1815332E-03 0.4173183E+01 7.2837 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1380880E+00 -.1485380E-02 -.1366026E+00 0.0000000E+00 2 H2O 0.5549632E+02 0.5546453E+02 0.3179496E-01 0.0000000E+00 3 Cl- 0.1429613E-03 0.1429613E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1408777E-03 -.2493417E-03 0.3902194E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7252473E-04 0.2543179E-03 -.3268426E-03 0.0000000E+00 7 H4SiO4 0.4018078E-01 0.1905722E-07 0.4018076E-01 0.0000000E+00 8 Ca++ 0.6028091E-03 0.6028091E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.6260022E-01 0.3174381E-05 0.6259705E-01 0.0000000E+00 10 Fe++ 0.5932920E-02 0.1847794E-05 0.5931072E-02 0.0000000E+00 11 Na+ 0.1813830E-03 0.1813830E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2255E-16 Mass of aqueous solution: 0.999227E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 5.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.3511E-02 -2.455 0.2048 -0.689 3.316 0.8648E-01 greenalite 0.3950E-03 -3.403 0.1468 -0.833 2.377 0.4732E-01 lizardite 0.1970E-01 -1.706 5.458 0.737 88.37 2.097 magnetite 0.1561E-02 -2.807 0.3613 -0.442 5.850 0.6949E-01 troilite-low 0.6338E-04 -4.198 0.5571E-02 -2.254 0.9020E-01 0.1152E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.1966E-01 0.1966E-01 1.0000 -1.706 lizardite 0.9803E+00 0.9803E+00 1.0000 -0.009 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 6.176291 g Volume = 2.301160 cm3 Porosity: 28.0798% V(tot) - V(min): 0.89844E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 5.4990000 g log = 0.7403 Original solution: 999.9993000 g Original solution / Rock added: 181.85 (Water/Rock Ratio), log = 2.2597 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.2593 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.2548E-01 0.9660 0.3099E-01 0.3209E-01 CO2,gas 0.5022E-25 1.0086 0.6378E-25 0.6324E-25 CH4,gas 0.8549E-02 1.0165 0.1094E-01 0.1077E-01 H2,gas 0.9660E+00 1.0008 0.1217E+01 0.1216E+01 H2S,gas 0.2642E-08 0.9913 0.3298E-08 0.3327E-08 S2,gas 0.2269E-42 1.0000 0.2858E-42 0.2858E-42 CO,gas 0.1917E-28 1.0000 0.2414E-28 0.2414E-28 SO3,gas 0.4190E-74 1.0000 0.5276E-74 0.5276E-74 O2,gas 0.7799E-17 1.0000 0.9821E-17 0.9821E-17 SO2,gas 0.7114E-45 1.0000 0.8958E-45 0.8958E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.01 -26.20 -8.732 0.35738E+05 -25.195 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40394E+04 -1.961 4 H2,gas 9.42 8.50 -0.91 -0.523 0.12477E+04 0.085 5 H2S,gas -6.90 -16.39 -9.48 -4.741 0.12936E+05 -8.482 6 S2,gas -6.24 -49.78 -43.54 -6.699 0.59406E+05 -42.544 7 CO,gas 5.11 -24.50 -29.62 -9.113 0.40406E+05 -28.617 8 SO3,gas 24.88 -50.40 -75.28 -18.819 0.10270E+06 -74.278 9 O2,gas 66.26 -17.01 -83.27 -55.511 0.11360E+06 -82.266 10 SO2,gas 4.15 -41.90 -46.05 -12.279 0.62822E+05 -45.048 11 HCl,gas 7.30 -14.93 -22.23 -11.115 0.30329E+05 -22.231 25 chrysotile 32.29 31.33 -0.97 -0.081 0.13182E+04 27 chlorite-Al-free 63.75 62.65 -1.09 -0.046 0.14928E+04 35 diopside 21.68 17.24 -4.44 -0.444 0.60554E+04 42 fayalite 19.91 15.77 -4.14 -0.592 0.56495E+04 44 forsterite 28.69 23.88 -4.80 -0.686 0.65543E+04 49 hematite 18.00 16.26 -1.74 -0.211 0.23767E+04 50 iron 24.46 20.89 -3.57 -0.752 0.48704E+04 59 magnesioferrite 36.36 32.70 -3.67 -0.299 0.50018E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.38 -3.39 -0.847 0.46235E+04 69 pyrite -24.65 -28.89 -4.24 -0.999 0.57902E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.61 -0.54 -0.199 0.73829E+03 91 walstromite 14.76 9.80 -4.96 -0.992 0.67675E+04 92 wollastonite 13.43 9.80 -3.63 -0.727 0.49585E+04 93 pseudo-wollastonite 14.17 9.80 -4.38 -0.875 0.59694E+04 94 akaganeite 10.87 8.13 -2.74 -0.593 0.37394E+04 102 portlandite 22.80 18.79 -4.01 -0.803 0.54769E+04 103 tobermorite 11.34 6.66 -4.68 -1.277 0.63838E+04 106 ferrous-oxide 13.53 12.38 -1.15 -0.288 0.15730E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 5.4990000 g New total amount of reactant added: 6.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3721E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 6.4990000 Water: Moles liquid = 0.5545E+02 kg liquid = 0.9990E+00 Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000 Stoichiometric ionic strength = .1168673E-02 Osmotic coef. = 0.9692 True ionic strength = .2299922E-02 Chg. balance for total moles = -.3721E-13 Max. difference allowed = 0.1439E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.81073E-11 -11.0911 0.75623E-11 -11.1213 0.93278E+00 -0.0302 2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000 3 Cl- 0.14396E-03 -3.8417 0.13414E-03 -3.8724 0.93179E+00 -0.0307 4 SO4-- 0.43572E-28 -28.3608 0.34726E-28 -28.4593 0.79699E+00 -0.0985 5 HCO3- 0.73546E-22 -22.1334 0.68537E-22 -22.1641 0.93189E+00 -0.0306 6 HS- 0.55317E-05 -5.2571 0.51544E-05 -5.2878 0.93179E+00 -0.0307 7 H4SiO4 0.10149E-08 -8.9936 0.10149E-08 -8.9936 0.10000E+01 0.0000 8 Ca++ 0.69888E-03 -3.1556 0.55656E-03 -3.2545 0.79636E+00 -0.0989 9 Mg++ 0.19658E-05 -5.7065 0.15649E-05 -5.8055 0.79604E+00 -0.0991 10 Fe++ 0.18230E-09 -9.7392 0.14513E-09 -9.8382 0.79611E+00 -0.0990 11 Na+ 0.18529E-03 -3.7321 0.17265E-03 -3.7628 0.93174E+00 -0.0307 12 HSiO3- 0.20793E-07 -7.6821 0.19374E-07 -7.7128 0.93179E+00 -0.0307 13 Ca(HSiO3)+ 0.11815E-09 -9.9276 0.11011E-09 -9.9582 0.93190E+00 -0.0306 14 Mg(HSiO3)+ 0.59075E-12 -12.2286 0.55052E-12 -12.2592 0.93190E+00 -0.0306 15 NaHSiO3,aq 0.22607E-09 -9.6458 0.22607E-09 -9.6458 0.10000E+01 0.0000 16 CH4,aq 0.13083E-04 -4.8833 0.13079E-04 -4.8834 0.99973E+00 -0.0001 17 C2H6,aq 0.99370E-19 -19.0027 0.99343E-19 -19.0029 0.99973E+00 -0.0001 26 CaCl+ 0.40788E-07 -7.3895 0.38010E-07 -7.4201 0.93190E+00 -0.0306 27 CaCl2,aq 0.22611E-11 -11.6457 0.22611E-11 -11.6457 0.10000E+01 0.0000 28 CaOH+ 0.11569E-04 -4.9367 0.10781E-04 -4.9673 0.93190E+00 -0.0306 30 HCl,aq 0.19896E-15 -15.7012 0.19896E-15 -15.7012 0.10000E+01 0.0000 35 FeCl+ 0.14414E-13 -13.8412 0.13432E-13 -13.8718 0.93190E+00 -0.0306 38 FeO,aq 0.10019E-07 -7.9992 0.10019E-07 -7.9992 0.10000E+01 0.0000 39 FeOH+ 0.10020E-07 -7.9991 0.93379E-08 -8.0298 0.93190E+00 -0.0306 40 HFeO2- 0.22591E-05 -5.6461 0.21050E-05 -5.6767 0.93179E+00 -0.0307 41 FeO+ 0.38182E-17 -17.4181 0.35582E-17 -17.4488 0.93190E+00 -0.0306 43 FeO2- 0.70808E-11 -11.1499 0.65978E-11 -11.1806 0.93179E+00 -0.0307 44 HFeO2,aq 0.19935E-12 -12.7004 0.19935E-12 -12.7004 0.10000E+01 0.0000 45 H2,aq 0.11095E-02 -2.9549 0.11092E-02 -2.9550 0.99973E+00 -0.0001 48 MgCl+ 0.16471E-09 -9.7833 0.15349E-09 -9.8139 0.93190E+00 -0.0306 49 MgOH+ 0.46053E-06 -6.3367 0.42917E-06 -6.3674 0.93190E+00 -0.0306 50 NaCl,aq 0.38596E-08 -8.4135 0.38596E-08 -8.4135 0.10000E+01 0.0000 51 NaOH,aq 0.14317E-06 -6.8441 0.14317E-06 -6.8441 0.10000E+01 0.0000 53 OH- 0.14473E-02 -2.8394 0.13485E-02 -2.8702 0.93172E+00 -0.0307 56 H2S,aq 0.37725E-09 -9.4234 0.37714E-09 -9.4235 0.99973E+00 -0.0001 Charge balance for all species = -.3723E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.8107329E-11 -.1743684E-02 -.1757418E+01 0.0000 2 H2O 0.1000000E+01 0.5551084E+02 0.9999810E+06 0.0000 3 Cl- 0.1439642E-03 0.1440090E-03 0.5105227E+01 7.2489 4 SO4-- 0.4357167E-28 -.2904691E-03 -.2790116E+02 -6.2167 5 HCO3- 0.7354614E-22 0.1308279E-04 0.7982246E+00 -11.0427 6 HS- 0.5531699E-05 0.2960012E-03 0.9788731E+01 5.8335 7 H4SiO4 0.1014929E-08 0.2215233E-07 0.2129046E-02 -8.9936 8 Ca++ 0.6988838E-03 0.7104937E-03 0.2847336E+02 18.9882 9 Mg++ 0.1965792E-05 0.2426488E-05 0.5898903E-01 16.4372 10 Fe++ 0.1823023E-09 0.2279348E-05 0.1272867E+00 12.4045 11 Na+ 0.1852926E-03 0.1854399E-03 0.4262956E+01 7.3585 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1632019E+00 -.1741980E-02 -.1614599E+00 0.0000000E+00 2 H2O 0.5549427E+02 0.5545657E+02 0.3769760E-01 0.0000000E+00 3 Cl- 0.1438682E-03 0.1438682E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1618585E-03 -.2901852E-03 0.4520437E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8571344E-04 0.2957118E-03 -.3814253E-03 0.0000000E+00 7 H4SiO4 0.4748770E-01 0.2213068E-07 0.4748768E-01 0.0000000E+00 8 Ca++ 0.7097992E-03 0.7097992E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.7398415E-01 0.2424116E-05 0.7398173E-01 0.0000000E+00 10 Fe++ 0.7011829E-02 0.2277120E-05 0.7009552E-02 0.0000000E+00 11 Na+ 0.1852586E-03 0.1852586E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1735E-16 Mass of aqueous solution: 0.999086E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 6.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.4265E-02 -2.370 0.2488 -0.604 3.407 0.1050 greenalite 0.5048E-03 -3.297 0.1876 -0.727 2.570 0.6047E-01 lizardite 0.2324E-01 -1.634 6.440 0.809 88.20 2.474 magnetite 0.1808E-02 -2.743 0.4186 -0.378 5.733 0.8050E-01 troilite-low 0.7062E-04 -4.151 0.6208E-02 -2.207 0.8503E-01 0.1284E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2126E-01 0.2126E-01 1.0000 -1.672 lizardite 0.9787E+00 0.9787E+00 1.0000 -0.009 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 7.300928 g Volume = 2.721267 cm3 Porosity: 24.4009% V(tot) - V(min): 0.87833E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 6.4990000 g log = 0.8128 Original solution: 999.9993000 g Original solution / Rock added: 153.87 (Water/Rock Ratio), log = 2.1872 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.4697 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.2196E-01 0.9604 0.3099E-01 0.3227E-01 CO2,gas 0.2269E-25 1.0102 0.3369E-25 0.3335E-25 CH4,gas 0.7305E-02 1.0195 0.1094E-01 0.1074E-01 H2,gas 0.9707E+00 1.0010 0.1428E+01 0.1427E+01 H2S,gas 0.2150E-08 0.9899 0.3127E-08 0.3159E-08 S2,gas 0.1271E-42 1.0000 0.1867E-42 0.1867E-42 CO,gas 0.1018E-28 1.0000 0.1496E-28 0.1496E-28 SO3,gas 0.1798E-74 1.0000 0.2642E-74 0.2642E-74 O2,gas 0.4857E-17 1.0000 0.7138E-17 0.7138E-17 SO2,gas 0.3581E-45 1.0000 0.5263E-45 0.5263E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.19388E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.29 -26.47 -8.824 0.36116E+05 -25.472 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40394E+04 -1.961 4 H2,gas 9.42 8.57 -0.85 -0.483 0.11532E+04 0.155 5 H2S,gas -6.90 -16.41 -9.50 -4.752 0.12967E+05 -8.505 6 S2,gas -6.24 -49.96 -43.73 -6.727 0.59658E+05 -42.729 7 CO,gas 5.11 -24.71 -29.83 -9.177 0.40690E+05 -28.825 8 SO3,gas 24.88 -50.70 -75.58 -18.894 0.10311E+06 -74.578 9 O2,gas 66.26 -17.15 -83.40 -55.603 0.11379E+06 -82.404 10 SO2,gas 4.15 -42.13 -46.28 -12.341 0.63137E+05 -45.279 11 HCl,gas 7.30 -14.99 -22.30 -11.148 0.30419E+05 -22.296 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13201E+04 27 chlorite-Al-free 63.75 62.65 -1.10 -0.046 0.14967E+04 35 diopside 21.68 17.44 -4.24 -0.424 0.57868E+04 42 fayalite 19.91 15.82 -4.10 -0.585 0.55874E+04 44 forsterite 28.69 23.88 -4.80 -0.686 0.65552E+04 49 hematite 18.00 16.24 -1.77 -0.214 0.24082E+04 50 iron 24.46 20.98 -3.48 -0.732 0.47443E+04 59 magnesioferrite 36.36 32.67 -3.69 -0.301 0.50333E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.40 -3.37 -0.841 0.45920E+04 69 pyrite -24.65 -28.99 -4.34 -1.020 0.59163E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.62 -0.55 -0.203 0.75395E+03 91 walstromite 14.76 9.99 -4.76 -0.953 0.64979E+04 92 wollastonite 13.43 9.99 -3.44 -0.687 0.46889E+04 93 pseudo-wollastonite 14.17 9.99 -4.18 -0.836 0.56998E+04 94 akaganeite 10.87 8.12 -2.75 -0.595 0.37552E+04 102 portlandite 22.80 18.99 -3.82 -0.763 0.52064E+04 103 tobermorite 11.34 6.82 -4.51 -1.232 0.61593E+04 106 ferrous-oxide 13.53 12.40 -1.13 -0.282 0.15415E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 6.4990000 g New total amount of reactant added: 7.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 7.4990000 Water: Moles liquid = 0.5545E+02 kg liquid = 0.9989E+00 Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000 Stoichiometric ionic strength = .1326838E-02 Osmotic coef. = 0.9682 True ionic strength = .2617137E-02 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1448E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.71173E-11 -11.1477 0.66179E-11 -11.1793 0.92984E+00 -0.0316 2 H2O 0.99998E+00 0.0000 0.99998E+00 0.0000 3 Cl- 0.14489E-03 -3.8390 0.13456E-03 -3.8711 0.92872E+00 -0.0321 4 SO4-- 0.32495E-28 -28.4882 0.25566E-28 -28.5923 0.78677E+00 -0.1042 5 HCO3- 0.49688E-22 -22.3037 0.46152E-22 -22.3358 0.92883E+00 -0.0321 6 HS- 0.60685E-05 -5.2169 0.56360E-05 -5.2490 0.92873E+00 -0.0321 7 H4SiO4 0.10134E-08 -8.9942 0.10134E-08 -8.9942 0.10000E+01 0.0000 8 Ca++ 0.80263E-03 -3.0955 0.63092E-03 -3.2000 0.78607E+00 -0.1045 9 Mg++ 0.15253E-05 -5.8167 0.11984E-05 -5.9214 0.78572E+00 -0.1047 10 Fe++ 0.14782E-09 -9.8303 0.11616E-09 -9.9350 0.78580E+00 -0.1047 11 Na+ 0.18918E-03 -3.7231 0.17568E-03 -3.7553 0.92867E+00 -0.0321 12 HSiO3- 0.23803E-07 -7.6234 0.22107E-07 -7.6555 0.92872E+00 -0.0321 13 Ca(HSiO3)+ 0.15333E-09 -9.8144 0.14242E-09 -9.8464 0.92885E+00 -0.0321 14 Mg(HSiO3)+ 0.51792E-12 -12.2857 0.48107E-12 -12.3178 0.92885E+00 -0.0321 15 NaHSiO3,aq 0.26249E-09 -9.5809 0.26249E-09 -9.5809 0.10000E+01 0.0000 16 CH4,aq 0.13085E-04 -4.8832 0.13081E-04 -4.8834 0.99969E+00 -0.0001 17 C2H6,aq 0.87085E-19 -19.0601 0.87058E-19 -19.0602 0.99969E+00 -0.0001 26 CaCl+ 0.46533E-07 -7.3322 0.43223E-07 -7.3643 0.92885E+00 -0.0321 27 CaCl2,aq 0.25792E-11 -11.5885 0.25792E-11 -11.5885 0.10000E+01 0.0000 28 CaOH+ 0.15035E-04 -4.8229 0.13966E-04 -4.8549 0.92885E+00 -0.0321 30 HCl,aq 0.17466E-15 -15.7578 0.17466E-15 -15.7578 0.10000E+01 0.0000 35 FeCl+ 0.11610E-13 -13.9352 0.10784E-13 -13.9672 0.92885E+00 -0.0321 38 FeO,aq 0.10470E-07 -7.9800 0.10470E-07 -7.9800 0.10000E+01 0.0000 39 FeOH+ 0.91941E-08 -8.0365 0.85400E-08 -8.0685 0.92885E+00 -0.0321 40 HFeO2- 0.27067E-05 -5.5676 0.25138E-05 -5.5997 0.92872E+00 -0.0321 41 FeO+ 0.32793E-17 -17.4842 0.30459E-17 -17.5163 0.92885E+00 -0.0321 43 FeO2- 0.79410E-11 -11.1001 0.73750E-11 -11.1322 0.92872E+00 -0.0321 44 HFeO2,aq 0.19500E-12 -12.7100 0.19500E-12 -12.7100 0.10000E+01 0.0000 45 H2,aq 0.12665E-02 -2.8974 0.12661E-02 -2.8975 0.99969E+00 -0.0001 48 MgCl+ 0.12695E-09 -9.8964 0.11791E-09 -9.9284 0.92885E+00 -0.0321 49 MgOH+ 0.40434E-06 -6.3933 0.37557E-06 -6.4253 0.92885E+00 -0.0321 50 NaCl,aq 0.39397E-08 -8.4045 0.39397E-08 -8.4045 0.10000E+01 0.0000 51 NaOH,aq 0.16648E-06 -6.7786 0.16648E-06 -6.7786 0.10000E+01 0.0000 53 OH- 0.16593E-02 -2.7801 0.15409E-02 -2.8122 0.92865E+00 -0.0321 56 H2S,aq 0.36099E-09 -9.4425 0.36088E-09 -9.4426 0.99969E+00 -0.0001 Charge balance for all species = -.3721E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.7117284E-11 -.1999689E-02 -.2015422E+01 0.0000 2 H2O 0.1000000E+01 0.5551121E+02 0.9999793E+06 0.0000 3 Cl- 0.1448880E-03 0.1449386E-03 0.5138139E+01 7.3082 4 SO4-- 0.3249508E-28 -.3296979E-03 -.3166903E+02 -6.2338 5 HCO3- 0.4968817E-22 0.1308476E-04 0.7983380E+00 -11.1565 6 HS- 0.6068455E-05 0.3357667E-03 0.1110368E+02 5.9302 7 H4SiO4 0.1013449E-08 0.2523328E-07 0.2425132E-02 -8.9942 8 Ca++ 0.8026294E-03 0.8177115E-03 0.3276989E+02 19.1585 9 Mg++ 0.1525254E-05 0.1929724E-05 0.4691208E-01 16.4372 10 Fe++ 0.1478202E-09 0.2726553E-05 0.1522589E+00 12.4236 11 Na+ 0.1891771E-03 0.1893478E-03 0.4352755E+01 7.4240 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1883157E+00 -.1997434E-02 -.1863183E+00 0.0000000E+00 2 H2O 0.5549222E+02 0.5544860E+02 0.4362010E-01 0.0000000E+00 3 Cl- 0.1447751E-03 0.1447751E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1828393E-03 -.3293260E-03 0.5121653E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9890216E-04 0.3353880E-03 -.4342901E-03 0.0000000E+00 7 H4SiO4 0.5479462E-01 0.2520482E-07 0.5479460E-01 0.0000000E+00 8 Ca++ 0.8167892E-03 0.8167892E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.8536808E-01 0.1927548E-05 0.8536615E-01 0.0000000E+00 10 Fe++ 0.8090738E-02 0.2723478E-05 0.8088015E-02 0.0000000E+00 11 Na+ 0.1891342E-03 0.1891342E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2082E-16 Mass of aqueous solution: 0.998944E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 7.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.5038E-02 -2.298 0.2939 -0.532 3.488 0.1241 greenalite 0.6214E-03 -3.207 0.2310 -0.636 2.741 0.7444E-01 lizardite 0.2678E-01 -1.572 7.420 0.870 88.06 2.850 magnetite 0.2049E-02 -2.689 0.4743 -0.324 5.629 0.9120E-01 troilite-low 0.7788E-04 -4.109 0.6846E-02 -2.165 0.8125E-01 0.1416E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2268E-01 0.2268E-01 1.0000 -1.644 lizardite 0.9773E+00 0.9773E+00 1.0000 -0.010 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 8.425807 g Volume = 3.141657 cm3 Porosity: 21.4507% V(tot) - V(min): 0.85794E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 7.4990000 g log = 0.8750 Original solution: 999.9993000 g Original solution / Rock added: 133.35 (Water/Rock Ratio), log = 2.1250 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.6713 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1942E-01 0.9550 0.3099E-01 0.3245E-01 CO2,gas 0.1174E-25 1.0118 0.1986E-25 0.1962E-25 CH4,gas 0.6406E-02 1.0223 0.1095E-01 0.1071E-01 H2,gas 0.9742E+00 1.0011 0.1630E+01 0.1628E+01 H2S,gas 0.1811E-08 0.9885 0.2992E-08 0.3027E-08 S2,gas 0.7853E-43 1.0000 0.1313E-42 0.1313E-42 CO,gas 0.6021E-29 1.0000 0.1006E-28 0.1006E-28 SO3,gas 0.8914E-75 1.0000 0.1490E-74 0.1490E-74 O2,gas 0.3278E-17 1.0000 0.5479E-17 0.5479E-17 SO2,gas 0.2026E-45 1.0000 0.3387E-45 0.3387E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.14541E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.52 -26.70 -8.901 0.36429E+05 -25.702 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40393E+04 -1.961 4 H2,gas 9.42 8.63 -0.79 -0.450 0.10748E+04 0.212 5 H2S,gas -6.90 -16.43 -9.52 -4.762 0.12993E+05 -8.524 6 S2,gas -6.24 -50.12 -43.88 -6.751 0.59867E+05 -42.882 7 CO,gas 5.11 -24.88 -30.00 -9.230 0.40925E+05 -28.997 8 SO3,gas 24.88 -50.95 -75.83 -18.957 0.10345E+06 -74.827 9 O2,gas 66.26 -17.26 -83.52 -55.680 0.11394E+06 -82.519 10 SO2,gas 4.15 -42.32 -46.47 -12.392 0.63399E+05 -45.470 11 HCl,gas 7.30 -15.05 -22.35 -11.177 0.30496E+05 -22.353 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13218E+04 27 chlorite-Al-free 63.75 62.65 -1.10 -0.046 0.15001E+04 35 diopside 21.68 17.61 -4.07 -0.407 0.55561E+04 42 fayalite 19.91 15.85 -4.06 -0.580 0.55360E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65561E+04 49 hematite 18.00 16.22 -1.78 -0.216 0.24343E+04 50 iron 24.46 21.05 -3.40 -0.716 0.46399E+04 59 magnesioferrite 36.36 32.65 -3.71 -0.303 0.50594E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.42 -3.35 -0.837 0.45659E+04 69 pyrite -24.65 -29.06 -4.41 -1.038 0.60208E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.63 -0.56 -0.207 0.76693E+03 91 walstromite 14.76 10.16 -4.59 -0.919 0.62664E+04 92 wollastonite 13.43 10.16 -3.27 -0.653 0.44573E+04 93 pseudo-wollastonite 14.17 10.16 -4.01 -0.802 0.54683E+04 94 akaganeite 10.87 8.11 -2.76 -0.597 0.37682E+04 102 portlandite 22.80 19.16 -3.65 -0.729 0.49740E+04 103 tobermorite 11.34 6.96 -4.37 -1.193 0.59666E+04 106 ferrous-oxide 13.53 12.42 -1.11 -0.278 0.15154E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 7.4990000 g New total amount of reactant added: 8.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3719E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 8.4990000 Water: Moles liquid = 0.5544E+02 kg liquid = 0.9987E+00 Moles total = 0.5549E+02 kg total = 0.9997E+00 Activity = 1.0000 Stoichiometric ionic strength = .1487649E-02 Osmotic coef. = 0.9672 True ionic strength = .2934059E-02 Chg. balance for total moles = -.3719E-13 Max. difference allowed = 0.1457E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.63492E-11 -11.1973 0.58864E-11 -11.2301 0.92711E+00 -0.0329 2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000 3 Cl- 0.14581E-03 -3.8362 0.13500E-03 -3.8697 0.92587E+00 -0.0334 4 SO4-- 0.25528E-28 -28.5930 0.19845E-28 -28.7024 0.77736E+00 -0.1094 5 HCO3- 0.35730E-22 -22.4470 0.33086E-22 -22.4804 0.92600E+00 -0.0334 6 HS- 0.65916E-05 -5.1810 0.61031E-05 -5.2145 0.92588E+00 -0.0334 7 H4SiO4 0.10121E-08 -8.9948 0.10121E-08 -8.9948 0.10000E+01 0.0000 8 Ca++ 0.90600E-03 -3.0429 0.70359E-03 -3.1527 0.77659E+00 -0.1098 9 Mg++ 0.12215E-05 -5.9131 0.94814E-06 -6.0231 0.77621E+00 -0.1100 10 Fe++ 0.12290E-09 -9.9104 0.95410E-10 -10.0204 0.77630E+00 -0.1100 11 Na+ 0.19306E-03 -3.7143 0.17874E-03 -3.7478 0.92582E+00 -0.0335 12 HSiO3- 0.26809E-07 -7.5717 0.24821E-07 -7.6052 0.92587E+00 -0.0334 13 Ca(HSiO3)+ 0.19258E-09 -9.7154 0.17833E-09 -9.7488 0.92601E+00 -0.0334 14 Mg(HSiO3)+ 0.46148E-12 -12.3358 0.42734E-12 -12.3692 0.92601E+00 -0.0334 15 NaHSiO3,aq 0.29985E-09 -9.5231 0.29985E-09 -9.5231 0.10000E+01 0.0000 16 CH4,aq 0.13087E-04 -4.8832 0.13082E-04 -4.8833 0.99965E+00 -0.0002 17 C2H6,aq 0.77838E-19 -19.1088 0.77811E-19 -19.1090 0.99965E+00 -0.0002 26 CaCl+ 0.52224E-07 -7.2821 0.48360E-07 -7.3155 0.92601E+00 -0.0334 27 CaCl2,aq 0.28953E-11 -11.5383 0.28953E-11 -11.5383 0.10000E+01 0.0000 28 CaOH+ 0.18909E-04 -4.7233 0.17510E-04 -4.7567 0.92601E+00 -0.0334 30 HCl,aq 0.15586E-15 -15.8073 0.15586E-15 -15.8073 0.10000E+01 0.0000 35 FeCl+ 0.95971E-14 -14.0179 0.88871E-14 -14.0512 0.92601E+00 -0.0334 38 FeO,aq 0.10870E-07 -7.9638 0.10870E-07 -7.9638 0.10000E+01 0.0000 39 FeOH+ 0.85165E-08 -8.0697 0.78864E-08 -8.1031 0.92601E+00 -0.0334 40 HFeO2- 0.31691E-05 -5.4991 0.29342E-05 -5.5325 0.92587E+00 -0.0334 41 FeO+ 0.28714E-17 -17.5419 0.26589E-17 -17.5753 0.92601E+00 -0.0334 43 FeO2- 0.87888E-11 -11.0561 0.81374E-11 -11.0895 0.92587E+00 -0.0334 44 HFeO2,aq 0.19138E-12 -12.7181 0.19138E-12 -12.7181 0.10000E+01 0.0000 45 H2,aq 0.14173E-02 -2.8485 0.14168E-02 -2.8487 0.99965E+00 -0.0002 48 MgCl+ 0.10107E-09 -9.9954 0.93595E-10 -10.0287 0.92601E+00 -0.0334 49 MgOH+ 0.36075E-06 -6.4428 0.33406E-06 -6.4762 0.92601E+00 -0.0334 50 NaCl,aq 0.40215E-08 -8.3956 0.40215E-08 -8.3956 0.10000E+01 0.0000 51 NaOH,aq 0.19042E-06 -6.7203 0.19042E-06 -6.7203 0.10000E+01 0.0000 53 OH- 0.18712E-02 -2.7279 0.17324E-02 -2.7614 0.92580E+00 -0.0335 56 H2S,aq 0.34771E-09 -9.4588 0.34759E-09 -9.4589 0.99965E+00 -0.0002 Charge balance for all species = -.3727E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.6349207E-11 -.2254595E-02 -.2272314E+01 0.0000 2 H2O 0.1000000E+01 0.5551158E+02 0.9999775E+06 0.0000 3 Cl- 0.1458122E-03 0.1458685E-03 0.5171062E+01 7.3605 4 SO4-- 0.2552813E-28 -.3674197E-03 -.3529209E+02 -6.2421 5 HCO3- 0.3572986E-22 0.1308673E-04 0.7984516E+00 -11.2502 6 HS- 0.6591600E-05 0.3740116E-03 0.1236832E+02 6.0157 7 H4SiO4 0.1012114E-08 0.2831352E-07 0.2721147E-02 -8.9948 8 Ca++ 0.9060007E-03 0.9249617E-03 0.3706764E+02 19.3076 9 Mg++ 0.1221493E-05 0.1582346E-05 0.3846692E-01 16.4372 10 Fe++ 0.1229040E-09 0.3188627E-05 0.1780609E+00 12.4399 11 Na+ 0.1930622E-03 0.1932569E-03 0.4442581E+01 7.4824 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2134296E+00 -.2251712E-02 -.2111779E+00 0.0000000E+00 2 H2O 0.5549017E+02 0.5544061E+02 0.4956045E-01 0.0000000E+00 3 Cl- 0.1456820E-03 0.1456820E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2038201E-03 -.3669499E-03 0.5707700E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1120909E-03 0.3735335E-03 -.4856243E-03 0.0000000E+00 7 H4SiO4 0.6210155E-01 0.2827732E-07 0.6210152E-01 0.0000000E+00 8 Ca++ 0.9237792E-03 0.9237792E-03 0.0000000E+00 0.0000000E+00 9 Mg++ 0.9675201E-01 0.1580324E-05 0.9675043E-01 0.0000000E+00 10 Fe++ 0.9169647E-02 0.3184550E-05 0.9166463E-02 0.0000000E+00 11 Na+ 0.1930098E-03 0.1930098E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1388E-16 Mass of aqueous solution: 0.998802E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 8.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.5830E-02 -2.234 0.3401 -0.468 3.561 0.1436 greenalite 0.7440E-03 -3.128 0.2766 -0.558 2.896 0.8913E-01 lizardite 0.3031E-01 -1.518 8.398 0.924 87.93 3.226 magnetite 0.2283E-02 -2.641 0.5285 -0.277 5.534 0.1016 troilite-low 0.8515E-04 -4.070 0.7485E-02 -2.126 0.7837E-01 0.1548E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2396E-01 0.2396E-01 1.0000 -1.620 lizardite 0.9760E+00 0.9760E+00 1.0000 -0.011 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 9.550908 g Volume = 3.562303 cm3 Porosity: 19.0312% V(tot) - V(min): 0.83730E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 8.4990000 g log = 0.9294 Original solution: 999.9993000 g Original solution / Rock added: 117.66 (Water/Rock Ratio), log = 2.0706 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 1.8652 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1749E-01 0.9498 0.3099E-01 0.3263E-01 CO2,gas 0.6699E-26 1.0134 0.1266E-25 0.1249E-25 CH4,gas 0.5726E-02 1.0251 0.1095E-01 0.1068E-01 H2,gas 0.9768E+00 1.0012 0.1824E+01 0.1822E+01 H2S,gas 0.1565E-08 0.9872 0.2882E-08 0.2920E-08 S2,gas 0.5213E-43 1.0000 0.9723E-43 0.9723E-43 CO,gas 0.3850E-29 1.0000 0.7181E-29 0.7181E-29 SO3,gas 0.4905E-75 1.0000 0.9149E-75 0.9149E-75 O2,gas 0.2346E-17 1.0000 0.4375E-17 0.4375E-17 SO2,gas 0.1248E-45 1.0000 0.2328E-45 0.2328E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.19388E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.71 -26.90 -8.966 0.36696E+05 -25.898 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40392E+04 -1.961 4 H2,gas 9.42 8.68 -0.74 -0.422 0.10081E+04 0.261 5 H2S,gas -6.90 -16.44 -9.54 -4.770 0.13016E+05 -8.540 6 S2,gas -6.24 -50.25 -44.01 -6.771 0.60045E+05 -43.012 7 CO,gas 5.11 -25.03 -30.14 -9.275 0.41125E+05 -29.144 8 SO3,gas 24.88 -51.16 -76.04 -19.010 0.10374E+06 -75.039 9 O2,gas 66.26 -17.36 -83.62 -55.745 0.11408E+06 -82.617 10 SO2,gas 4.15 -42.48 -46.63 -12.435 0.63621E+05 -45.633 11 HCl,gas 7.30 -15.10 -22.40 -11.201 0.30563E+05 -22.402 17 andradite 51.87 47.14 -4.73 -0.246 0.64530E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13234E+04 27 chlorite-Al-free 63.75 62.64 -1.10 -0.046 0.15032E+04 35 diopside 21.68 17.76 -3.92 -0.392 0.53543E+04 42 fayalite 19.91 15.89 -4.03 -0.575 0.54924E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65569E+04 49 hematite 18.00 16.20 -1.80 -0.218 0.24565E+04 50 iron 24.46 21.12 -3.34 -0.702 0.45510E+04 59 magnesioferrite 36.36 32.64 -3.72 -0.304 0.50816E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.44 -3.33 -0.833 0.45437E+04 69 pyrite -24.65 -29.13 -4.48 -1.054 0.61097E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.64 -0.57 -0.210 0.77798E+03 91 walstromite 14.76 10.31 -4.44 -0.889 0.60638E+04 92 wollastonite 13.43 10.31 -3.12 -0.624 0.42547E+04 93 pseudo-wollastonite 14.17 10.31 -3.86 -0.772 0.52657E+04 94 akaganeite 10.87 8.10 -2.77 -0.599 0.37794E+04 102 portlandite 22.80 19.31 -3.50 -0.699 0.47706E+04 103 tobermorite 11.34 7.09 -4.25 -1.160 0.57980E+04 106 ferrous-oxide 13.53 12.44 -1.09 -0.274 0.14931E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 8.4990000 g New total amount of reactant added: 9.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3717E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 9.4990000 Water: Moles liquid = 0.5543E+02 kg liquid = 0.9986E+00 Moles total = 0.5549E+02 kg total = 0.9996E+00 Activity = 1.0000 Stoichiometric ionic strength = .1650769E-02 Osmotic coef. = 0.9662 True ionic strength = .3250555E-02 Chg. balance for total moles = -.3717E-13 Max. difference allowed = 0.1466E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.57359E-11 -11.2414 0.53032E-11 -11.2755 0.92457E+00 -0.0341 2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000 3 Cl- 0.14674E-03 -3.8335 0.13547E-03 -3.8682 0.92321E+00 -0.0347 4 SO4-- 0.20834E-28 -28.6812 0.16014E-28 -28.7955 0.76864E+00 -0.1143 5 HCO3- 0.26915E-22 -22.5700 0.24852E-22 -22.6046 0.92334E+00 -0.0346 6 HS- 0.71026E-05 -5.1486 0.65573E-05 -5.1833 0.92322E+00 -0.0347 7 H4SiO4 0.10109E-08 -8.9953 0.10109E-08 -8.9953 0.10000E+01 0.0000 8 Ca++ 0.10090E-02 -2.9961 0.77473E-03 -3.1109 0.76781E+00 -0.1147 9 Mg++ 0.10028E-05 -5.9988 0.76957E-06 -6.1138 0.76740E+00 -0.1150 10 Fe++ 0.10424E-09 -9.9820 0.80003E-10 -10.0969 0.76749E+00 -0.1149 11 Na+ 0.19695E-03 -3.7056 0.18181E-03 -3.7404 0.92315E+00 -0.0347 12 HSiO3- 0.29807E-07 -7.5257 0.27518E-07 -7.5604 0.92321E+00 -0.0347 13 Ca(HSiO3)+ 0.23576E-09 -9.6275 0.21769E-09 -9.6622 0.92336E+00 -0.0346 14 Mg(HSiO3)+ 0.41645E-12 -12.3804 0.38454E-12 -12.4151 0.92336E+00 -0.0346 15 NaHSiO3,aq 0.33814E-09 -9.4709 0.33814E-09 -9.4709 0.10000E+01 0.0000 16 CH4,aq 0.13089E-04 -4.8831 0.13084E-04 -4.8833 0.99962E+00 -0.0002 17 C2H6,aq 0.70615E-19 -19.1511 0.70588E-19 -19.1513 0.99962E+00 -0.0002 26 CaCl+ 0.57867E-07 -7.2376 0.53432E-07 -7.2722 0.92336E+00 -0.0346 27 CaCl2,aq 0.32100E-11 -11.4935 0.32100E-11 -11.4935 0.10000E+01 0.0000 28 CaOH+ 0.23176E-04 -4.6350 0.21400E-04 -4.6696 0.92336E+00 -0.0346 30 HCl,aq 0.14090E-15 -15.8511 0.14090E-15 -15.8511 0.10000E+01 0.0000 35 FeCl+ 0.80983E-14 -14.0916 0.74776E-14 -14.1262 0.92336E+00 -0.0346 38 FeO,aq 0.11230E-07 -7.9496 0.11230E-07 -7.9496 0.10000E+01 0.0000 39 FeOH+ 0.79493E-08 -8.0997 0.73401E-08 -8.1343 0.92336E+00 -0.0346 40 HFeO2- 0.36445E-05 -5.4384 0.33646E-05 -5.4731 0.92321E+00 -0.0347 41 FeO+ 0.25524E-17 -17.5930 0.23568E-17 -17.6277 0.92336E+00 -0.0346 43 FeO2- 0.96256E-11 -11.0166 0.88864E-11 -11.0513 0.92321E+00 -0.0347 44 HFeO2,aq 0.18829E-12 -12.7252 0.18829E-12 -12.7252 0.10000E+01 0.0000 45 H2,aq 0.15628E-02 -2.8061 0.15622E-02 -2.8063 0.99962E+00 -0.0002 48 MgCl+ 0.82557E-10 -10.0832 0.76230E-10 -10.1179 0.92336E+00 -0.0346 49 MgOH+ 0.32594E-06 -6.4869 0.30096E-06 -6.5215 0.92336E+00 -0.0346 50 NaCl,aq 0.41047E-08 -8.3867 0.41047E-08 -8.3867 0.10000E+01 0.0000 51 NaOH,aq 0.21500E-06 -6.6676 0.21500E-06 -6.6676 0.10000E+01 0.0000 53 OH- 0.20830E-02 -2.6813 0.19229E-02 -2.7160 0.92313E+00 -0.0347 56 H2S,aq 0.33659E-09 -9.4729 0.33646E-09 -9.4731 0.99962E+00 -0.0002 Charge balance for all species = -.3722E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5735893E-11 -.2508434E-02 -.2528127E+01 0.0000 2 H2O 0.1000000E+01 0.5551194E+02 0.9999756E+06 0.0000 3 Cl- 0.1467367E-03 0.1467988E-03 0.5203995E+01 7.4073 4 SO4-- 0.2083359E-28 -.4037830E-03 -.3878460E+02 -6.2446 5 HCO3- 0.2691538E-22 0.1308871E-04 0.7985654E+00 -11.3292 6 HS- 0.7102602E-05 0.4108859E-03 0.1358761E+02 6.0922 7 H4SiO4 0.1010896E-08 0.3139202E-07 0.3016989E-02 -8.9953 8 Ca++ 0.1009010E-02 0.1032244E-02 0.4136663E+02 19.4401 9 Mg++ 0.1002834E-05 0.1328862E-05 0.3230442E-01 16.4372 10 Fe++ 0.1042401E-09 0.3663790E-05 0.2045935E+00 12.4540 11 Na+ 0.1969478E-03 0.1971672E-03 0.4532433E+01 7.5351 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2385434E+00 -.2504849E-02 -.2360386E+00 0.0000000E+00 2 H2O 0.5548812E+02 0.5543260E+02 0.5551698E-01 0.0000000E+00 3 Cl- 0.1465889E-03 0.1465889E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2248008E-03 -.4032059E-03 0.6280067E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1252796E-03 0.4102987E-03 -.5355783E-03 0.0000000E+00 7 H4SiO4 0.6940847E-01 0.3134716E-07 0.6940844E-01 0.0000000E+00 8 Ca++ 0.1030769E-02 0.1030769E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1081359E+00 0.1326962E-05 0.1081346E+00 0.0000000E+00 10 Fe++ 0.1024856E-01 0.3658553E-05 0.1024490E-01 0.0000000E+00 11 Na+ 0.1968854E-03 0.1968854E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1735E-16 Mass of aqueous solution: 0.998659E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 9.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.6638E-02 -2.178 0.3872 -0.412 3.627 0.1635 greenalite 0.8721E-03 -3.059 0.3242 -0.489 3.037 0.1045 lizardite 0.3383E-01 -1.471 9.375 0.972 87.81 3.602 magnetite 0.2512E-02 -2.600 0.5815 -0.235 5.447 0.1118 troilite-low 0.9243E-04 -4.034 0.8125E-02 -2.090 0.7610E-01 0.1680E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2513E-01 0.2513E-01 1.0000 -1.600 lizardite 0.9749E+00 0.9749E+00 1.0000 -0.011 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 10.676211 g Volume = 3.983180 cm3 Porosity: 17.0102% V(tot) - V(min): 0.81642E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 9.4990000 g log = 0.9777 Original solution: 999.9993000 g Original solution / Rock added: 105.27 (Water/Rock Ratio), log = 2.0223 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.0519 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1599E-01 0.9449 0.3099E-01 0.3280E-01 CO2,gas 0.4114E-26 1.0149 0.8568E-26 0.8442E-26 CH4,gas 0.5191E-02 1.0278 0.1095E-01 0.1065E-01 H2,gas 0.9788E+00 1.0013 0.2011E+01 0.2008E+01 H2S,gas 0.1379E-08 0.9859 0.2790E-08 0.2830E-08 S2,gas 0.3652E-43 1.0000 0.7494E-43 0.7494E-43 CO,gas 0.2611E-29 1.0000 0.5358E-29 0.5358E-29 SO3,gas 0.2920E-75 1.0000 0.5993E-75 0.5993E-75 O2,gas 0.1754E-17 1.0000 0.3599E-17 0.3599E-17 SO2,gas 0.8192E-46 1.0000 0.1681E-45 0.1681E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -33.88 -27.07 -9.022 0.36927E+05 -26.067 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40392E+04 -1.961 4 H2,gas 9.42 8.72 -0.70 -0.398 0.95028E+03 0.303 5 H2S,gas -6.90 -16.46 -9.55 -4.777 0.13035E+05 -8.554 6 S2,gas -6.24 -50.36 -44.13 -6.789 0.60199E+05 -43.125 7 CO,gas 5.11 -25.16 -30.27 -9.314 0.41298E+05 -29.271 8 SO3,gas 24.88 -51.35 -76.22 -19.056 0.10399E+06 -75.222 9 O2,gas 66.26 -17.44 -83.70 -55.801 0.11419E+06 -82.702 10 SO2,gas 4.15 -42.62 -46.77 -12.473 0.63814E+05 -45.774 11 HCl,gas 7.30 -15.14 -22.45 -11.223 0.30623E+05 -22.446 17 andradite 51.87 47.52 -4.35 -0.226 0.59323E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13248E+04 27 chlorite-Al-free 63.75 62.64 -1.10 -0.046 0.15061E+04 35 diopside 21.68 17.89 -3.79 -0.379 0.51750E+04 42 fayalite 19.91 15.91 -4.00 -0.571 0.54545E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65576E+04 49 hematite 18.00 16.19 -1.81 -0.220 0.24758E+04 50 iron 24.46 21.18 -3.28 -0.690 0.44738E+04 59 magnesioferrite 36.36 32.62 -3.74 -0.305 0.51009E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.45 -3.32 -0.829 0.45244E+04 69 pyrite -24.65 -29.19 -4.53 -1.067 0.61868E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.64 -0.58 -0.212 0.78756E+03 91 walstromite 14.76 10.44 -4.31 -0.863 0.58838E+04 92 wollastonite 13.43 10.44 -2.99 -0.597 0.40747E+04 93 pseudo-wollastonite 14.17 10.44 -3.73 -0.746 0.50857E+04 94 akaganeite 10.87 8.09 -2.78 -0.600 0.37890E+04 102 portlandite 22.80 19.44 -3.36 -0.673 0.45899E+04 103 tobermorite 11.34 7.20 -4.14 -1.130 0.56482E+04 106 ferrous-oxide 13.53 12.45 -1.08 -0.270 0.14739E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 9.4990000 g New total amount of reactant added: 10.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3723E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 10.4990000 Water: Moles liquid = 0.5542E+02 kg liquid = 0.9984E+00 Moles total = 0.5549E+02 kg total = 0.9996E+00 Activity = 1.0000 Stoichiometric ionic strength = .1815950E-02 Osmotic coef. = 0.9651 True ionic strength = .3566557E-02 Chg. balance for total moles = -.3723E-13 Max. difference allowed = 0.1475E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.52347E-11 -11.2811 0.48273E-11 -11.3163 0.92218E+00 -0.0352 2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000 3 Cl- 0.14766E-03 -3.8307 0.13595E-03 -3.8666 0.92070E+00 -0.0359 4 SO4-- 0.17502E-28 -28.7569 0.13311E-28 -28.8758 0.76051E+00 -0.1189 5 HCO3- 0.21017E-22 -22.6774 0.19353E-22 -22.7132 0.92084E+00 -0.0358 6 HS- 0.76028E-05 -5.1190 0.70000E-05 -5.1549 0.92071E+00 -0.0359 7 H4SiO4 0.10098E-08 -8.9958 0.10098E-08 -8.9958 0.10000E+01 0.0000 8 Ca++ 0.11117E-02 -2.9540 0.84444E-03 -3.0734 0.75961E+00 -0.1194 9 Mg++ 0.83994E-06 -6.0758 0.63766E-06 -6.1954 0.75917E+00 -0.1197 10 Fe++ 0.89848E-10 -10.0465 0.68219E-10 -10.1661 0.75927E+00 -0.1196 11 Na+ 0.20083E-03 -3.6972 0.18489E-03 -3.7331 0.92063E+00 -0.0359 12 HSiO3- 0.32798E-07 -7.4842 0.30197E-07 -7.5200 0.92070E+00 -0.0359 13 Ca(HSiO3)+ 0.28276E-09 -9.5486 0.26038E-09 -9.5844 0.92086E+00 -0.0358 14 Mg(HSiO3)+ 0.37969E-12 -12.4206 0.34964E-12 -12.4564 0.92086E+00 -0.0358 15 NaHSiO3,aq 0.37735E-09 -9.4233 0.37735E-09 -9.4233 0.10000E+01 0.0000 16 CH4,aq 0.13091E-04 -4.8830 0.13085E-04 -4.8832 0.99958E+00 -0.0002 17 C2H6,aq 0.64810E-19 -19.1884 0.64782E-19 -19.1885 0.99958E+00 -0.0002 26 CaCl+ 0.63471E-07 -7.1974 0.58448E-07 -7.2332 0.92086E+00 -0.0358 27 CaCl2,aq 0.35238E-11 -11.4530 0.35238E-11 -11.4530 0.10000E+01 0.0000 28 CaOH+ 0.27827E-04 -4.5555 0.25625E-04 -4.5913 0.92086E+00 -0.0358 30 HCl,aq 0.12872E-15 -15.8904 0.12872E-15 -15.8904 0.10000E+01 0.0000 35 FeCl+ 0.69488E-14 -14.1581 0.63989E-14 -14.1939 0.92086E+00 -0.0358 38 FeO,aq 0.11557E-07 -7.9372 0.11557E-07 -7.9372 0.10000E+01 0.0000 39 FeOH+ 0.74668E-08 -8.1269 0.68759E-08 -8.1627 0.92086E+00 -0.0358 40 HFeO2- 0.41315E-05 -5.3839 0.38039E-05 -5.4198 0.92070E+00 -0.0359 41 FeO+ 0.22965E-17 -17.6389 0.21148E-17 -17.6747 0.92086E+00 -0.0358 43 FeO2- 0.10452E-10 -10.9808 0.96234E-11 -11.0167 0.92070E+00 -0.0359 44 HFeO2,aq 0.18561E-12 -12.7314 0.18561E-12 -12.7314 0.10000E+01 0.0000 45 H2,aq 0.17033E-02 -2.7687 0.17026E-02 -2.7689 0.99958E+00 -0.0002 48 MgCl+ 0.68836E-10 -10.1622 0.63388E-10 -10.1980 0.92086E+00 -0.0358 49 MgOH+ 0.29750E-06 -6.5265 0.27396E-06 -6.5623 0.92086E+00 -0.0358 50 NaCl,aq 0.41892E-08 -8.3779 0.41892E-08 -8.3779 0.10000E+01 0.0000 51 NaOH,aq 0.24020E-06 -6.6194 0.24020E-06 -6.6194 0.10000E+01 0.0000 53 OH- 0.22946E-02 -2.6393 0.21125E-02 -2.6752 0.92061E+00 -0.0359 56 H2S,aq 0.32708E-09 -9.4853 0.32695E-09 -9.4855 0.99958E+00 -0.0002 Charge balance for all species = -.3723E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.5234727E-11 -.2761262E-02 -.2782916E+01 0.0000 2 H2O 0.1000000E+01 0.5551230E+02 0.9999736E+06 0.0000 3 Cl- 0.1476616E-03 0.1477293E-03 0.5236938E+01 7.4497 4 SO4-- 0.1750247E-28 -.4389097E-03 -.4215828E+02 -6.2432 5 HCO3- 0.2101694E-22 0.1309069E-04 0.7986794E+00 -11.3970 6 HS- 0.7602781E-05 0.4465129E-03 0.1476564E+02 6.1614 7 H4SiO4 0.1009774E-08 0.3446834E-07 0.3312617E-02 -8.9958 8 Ca++ 0.1111669E-02 0.1139560E-02 0.4566685E+02 19.5592 9 Mg++ 0.8399421E-06 0.1137514E-05 0.2765255E-01 16.4372 10 Fe++ 0.8984780E-10 0.4150626E-05 0.2317775E+00 12.4665 11 Na+ 0.2008340E-03 0.2010788E-03 0.4622312E+01 7.5832 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2636573E+00 -.2756898E-02 -.2609004E+00 0.0000000E+00 2 H2O 0.5548607E+02 0.5542458E+02 0.6148828E-01 0.0000000E+00 3 Cl- 0.1474959E-03 0.1474959E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2457816E-03 -.4382162E-03 0.6839978E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1384683E-03 0.4458073E-03 -.5842756E-03 0.0000000E+00 7 H4SiO4 0.7671540E-01 0.3441388E-07 0.7671536E-01 0.0000000E+00 8 Ca++ 0.1137759E-02 0.1137759E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1195199E+00 0.1135716E-05 0.1195187E+00 0.0000000E+00 10 Fe++ 0.1132747E-01 0.4144067E-05 0.1132332E-01 0.0000000E+00 11 Na+ 0.2007611E-03 0.2007611E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.9021E-16 Mass of aqueous solution: 0.998517E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 10.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.7461E-02 -2.127 0.4352 -0.361 3.688 0.1838 greenalite 0.1005E-02 -2.998 0.3737 -0.428 3.166 0.1204 lizardite 0.3735E-01 -1.428 10.35 1.015 87.70 3.976 magnetite 0.2736E-02 -2.563 0.6334 -0.198 5.367 0.1218 troilite-low 0.9972E-04 -4.001 0.8766E-02 -2.057 0.7428E-01 0.1813E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2621E-01 0.2621E-01 1.0000 -1.582 lizardite 0.9738E+00 0.9738E+00 1.0000 -0.012 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 11.801699 g Volume = 4.404267 cm3 Porosity: 15.2960% V(tot) - V(min): 0.79533E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 10.4990000 g log = 1.0211 Original solution: 999.9993000 g Original solution / Rock added: 95.25 (Water/Rock Ratio), log = 1.9789 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.2323 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1477E-01 0.9401 0.3099E-01 0.3297E-01 CO2,gas 0.2677E-26 1.0165 0.6073E-26 0.5975E-26 CH4,gas 0.4760E-02 1.0304 0.1095E-01 0.1063E-01 H2,gas 0.9805E+00 1.0015 0.2192E+01 0.2189E+01 H2S,gas 0.1233E-08 0.9847 0.2711E-08 0.2753E-08 S2,gas 0.2669E-43 1.0000 0.5957E-43 0.5957E-43 CO,gas 0.1854E-29 1.0000 0.4139E-29 0.4139E-29 SO3,gas 0.1849E-75 1.0000 0.4127E-75 0.4127E-75 O2,gas 0.1357E-17 1.0000 0.3030E-17 0.3030E-17 SO2,gas 0.5652E-46 1.0000 0.1262E-45 0.1262E-45 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.03 -27.22 -9.072 0.37131E+05 -26.217 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40391E+04 -1.961 4 H2,gas 9.42 8.76 -0.66 -0.377 0.89930E+03 0.341 5 H2S,gas -6.90 -16.47 -9.57 -4.783 0.13052E+05 -8.567 6 S2,gas -6.24 -50.46 -44.22 -6.804 0.60335E+05 -43.225 7 CO,gas 5.11 -25.27 -30.38 -9.349 0.41451E+05 -29.383 8 SO3,gas 24.88 -51.51 -76.38 -19.096 0.10421E+06 -75.384 9 O2,gas 66.26 -17.52 -83.78 -55.851 0.11430E+06 -82.777 10 SO2,gas 4.15 -42.75 -46.90 -12.506 0.63984E+05 -45.899 11 HCl,gas 7.30 -15.18 -22.49 -11.243 0.30677E+05 -22.486 17 andradite 51.87 47.86 -4.00 -0.208 0.54639E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13261E+04 27 chlorite-Al-free 63.75 62.64 -1.11 -0.046 0.15087E+04 35 diopside 21.68 18.00 -3.68 -0.368 0.50138E+04 42 fayalite 19.91 15.94 -3.97 -0.568 0.54212E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65582E+04 49 hematite 18.00 16.17 -1.83 -0.221 0.24928E+04 50 iron 24.46 21.23 -3.23 -0.680 0.44058E+04 59 magnesioferrite 36.36 32.61 -3.75 -0.306 0.51179E+04 62 monticellite 32.00 27.00 -5.00 -0.714 0.68147E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.47 -3.30 -0.826 0.45074E+04 69 pyrite -24.65 -29.24 -4.58 -1.079 0.62548E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.65 -0.58 -0.215 0.79601E+03 91 walstromite 14.76 10.56 -4.19 -0.839 0.57220E+04 92 wollastonite 13.43 10.56 -2.87 -0.574 0.39129E+04 93 pseudo-wollastonite 14.17 10.56 -3.61 -0.722 0.49239E+04 94 akaganeite 10.87 8.09 -2.78 -0.602 0.37975E+04 102 portlandite 22.80 19.56 -3.25 -0.649 0.44274E+04 103 tobermorite 11.34 7.30 -4.04 -1.103 0.55135E+04 106 ferrous-oxide 13.53 12.47 -1.07 -0.267 0.14569E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 10.4990000 g New total amount of reactant added: 11.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3720E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 11.4990000 Water: Moles liquid = 0.5541E+02 kg liquid = 0.9983E+00 Moles total = 0.5548E+02 kg total = 0.9996E+00 Activity = 1.0000 Stoichiometric ionic strength = .1982998E-02 Osmotic coef. = 0.9641 True ionic strength = .3882030E-02 Chg. balance for total moles = -.3720E-13 Max. difference allowed = 0.1484E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.48174E-11 -11.3172 0.44316E-11 -11.3534 0.91992E+00 -0.0363 2 H2O 0.99997E+00 0.0000 0.99997E+00 0.0000 3 Cl- 0.14859E-03 -3.8280 0.13645E-03 -3.8650 0.91832E+00 -0.0370 4 SO4-- 0.15042E-28 -28.8227 0.11325E-28 -28.9460 0.75288E+00 -0.1233 5 HCO3- 0.16886E-22 -22.7725 0.15510E-22 -22.8094 0.91848E+00 -0.0369 6 HS- 0.80933E-05 -5.0919 0.74324E-05 -5.1289 0.91834E+00 -0.0370 7 H4SiO4 0.10087E-08 -8.9962 0.10087E-08 -8.9962 0.10000E+01 0.0000 8 Ca++ 0.12140E-02 -2.9158 0.91282E-03 -3.0396 0.75192E+00 -0.1238 9 Mg++ 0.71516E-06 -6.1456 0.53740E-06 -6.2697 0.75145E+00 -0.1241 10 Fe++ 0.78481E-10 -10.1052 0.58983E-10 -10.2293 0.75156E+00 -0.1240 11 Na+ 0.20472E-03 -3.6888 0.18799E-03 -3.7259 0.91825E+00 -0.0370 12 HSiO3- 0.35782E-07 -7.4463 0.32860E-07 -7.4833 0.91832E+00 -0.0370 13 Ca(HSiO3)+ 0.33346E-09 -9.4770 0.30628E-09 -9.5139 0.91850E+00 -0.0369 14 Mg(HSiO3)+ 0.34911E-12 -12.4570 0.32065E-12 -12.4940 0.91850E+00 -0.0369 15 NaHSiO3,aq 0.41749E-09 -9.3794 0.41749E-09 -9.3794 0.10000E+01 0.0000 16 CH4,aq 0.13093E-04 -4.8830 0.13087E-04 -4.8832 0.99954E+00 -0.0002 17 C2H6,aq 0.60037E-19 -19.2216 0.60009E-19 -19.2218 0.99954E+00 -0.0002 26 CaCl+ 0.69040E-07 -7.1609 0.63413E-07 -7.1978 0.91850E+00 -0.0369 27 CaCl2,aq 0.38372E-11 -11.4160 0.38372E-11 -11.4160 0.10000E+01 0.0000 28 CaOH+ 0.32851E-04 -4.4835 0.30174E-04 -4.5204 0.91850E+00 -0.0369 30 HCl,aq 0.11860E-15 -15.9259 0.11860E-15 -15.9259 0.10000E+01 0.0000 35 FeCl+ 0.60456E-14 -14.2186 0.55529E-14 -14.2555 0.91850E+00 -0.0369 38 FeO,aq 0.11856E-07 -7.9261 0.11856E-07 -7.9261 0.10000E+01 0.0000 39 FeOH+ 0.70504E-08 -8.1518 0.64758E-08 -8.1887 0.91850E+00 -0.0369 40 HFeO2- 0.46290E-05 -5.3345 0.42509E-05 -5.3715 0.91832E+00 -0.0370 41 FeO+ 0.20868E-17 -17.6805 0.19168E-17 -17.7174 0.91850E+00 -0.0369 43 FeO2- 0.11270E-10 -10.9481 0.10349E-10 -10.9851 0.91832E+00 -0.0370 44 HFeO2,aq 0.18325E-12 -12.7370 0.18325E-12 -12.7370 0.10000E+01 0.0000 45 H2,aq 0.18392E-02 -2.7354 0.18384E-02 -2.7356 0.99954E+00 -0.0002 48 MgCl+ 0.58376E-10 -10.2338 0.53618E-10 -10.2707 0.91850E+00 -0.0369 49 MgOH+ 0.27382E-06 -6.5625 0.25150E-06 -6.5995 0.91850E+00 -0.0369 50 NaCl,aq 0.42748E-08 -8.3691 0.42748E-08 -8.3691 0.10000E+01 0.0000 51 NaOH,aq 0.26602E-06 -6.5751 0.26602E-06 -6.5751 0.10000E+01 0.0000 53 OH- 0.25060E-02 -2.6010 0.23011E-02 -2.6381 0.91823E+00 -0.0370 56 H2S,aq 0.31883E-09 -9.4964 0.31869E-09 -9.4966 0.99954E+00 -0.0002 Charge balance for all species = -.3729E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4817411E-11 -.3013137E-02 -.3036741E+01 0.0000 2 H2O 0.1000000E+01 0.5551265E+02 0.9999715E+06 0.0000 3 Cl- 0.1485868E-03 0.1486601E-03 0.5269892E+01 7.4884 4 SO4-- 0.1504201E-28 -.4729022E-03 -.4542295E+02 -6.2391 5 HCO3- 0.1688621E-22 0.1309267E-04 0.7987935E+00 -11.4560 6 HS- 0.8093286E-05 0.4809959E-03 0.1590582E+02 6.2246 7 H4SiO4 0.1008733E-08 0.3754232E-07 0.3608014E-02 -8.9962 8 Ca++ 0.1213988E-02 0.1246908E-02 0.4996830E+02 19.6673 9 Mg++ 0.7151562E-06 0.9890337E-06 0.2404285E-01 16.4372 10 Fe++ 0.7848127E-10 0.4647979E-05 0.2595483E+00 12.4776 11 Na+ 0.2047209E-03 0.2049916E-03 0.4712218E+01 7.6276 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2887711E+00 -.3007921E-02 -.2857632E+00 0.0000000E+00 2 H2O 0.5548402E+02 0.5541655E+02 0.6747317E-01 0.0000000E+00 3 Cl- 0.1484028E-03 0.1484028E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2667624E-03 -.4720835E-03 0.7388459E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1516570E-03 0.4801631E-03 -.6318201E-03 0.0000000E+00 7 H4SiO4 0.8402232E-01 0.3747732E-07 0.8402228E-01 0.0000000E+00 8 Ca++ 0.1244749E-02 0.1244749E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1309038E+00 0.9873215E-06 0.1309028E+00 0.0000000E+00 10 Fe++ 0.1240637E-01 0.4639932E-05 0.1240173E-01 0.0000000E+00 11 Na+ 0.2046367E-03 0.2046367E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1388E-16 Mass of aqueous solution: 0.998374E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 11.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.8298E-02 -2.081 0.4840 -0.315 3.744 0.2044 greenalite 0.1143E-02 -2.942 0.4248 -0.372 3.286 0.1369 lizardite 0.4087E-01 -1.389 11.32 1.054 87.60 4.351 magnetite 0.2955E-02 -2.529 0.6842 -0.165 5.292 0.1316 troilite-low 0.1070E-03 -3.971 0.9408E-02 -2.026 0.7278E-01 0.1946E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2720E-01 0.2720E-01 1.0000 -1.565 lizardite 0.9728E+00 0.9728E+00 1.0000 -0.012 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 12.927358 g Volume = 4.825549 cm3 Porosity: 13.8233% V(tot) - V(min): 0.77405E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 11.4990000 g log = 1.0607 Original solution: 999.9993000 g Original solution / Rock added: 86.96 (Water/Rock Ratio), log = 1.9393 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.4068 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1377E-01 0.9355 0.3099E-01 0.3313E-01 CO2,gas 0.1824E-26 1.0181 0.4468E-26 0.4389E-26 CH4,gas 0.4404E-02 1.0330 0.1095E-01 0.1060E-01 H2,gas 0.9818E+00 1.0016 0.2367E+01 0.2363E+01 H2S,gas 0.1116E-08 0.9835 0.2643E-08 0.2687E-08 S2,gas 0.2017E-43 1.0000 0.4854E-43 0.4854E-43 CO,gas 0.1366E-29 1.0000 0.3288E-29 0.3288E-29 SO3,gas 0.1230E-75 1.0000 0.2959E-75 0.2959E-75 O2,gas 0.1080E-17 1.0000 0.2599E-17 0.2599E-17 SO2,gas 0.4059E-46 1.0000 0.9769E-46 0.9769E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.16 -27.35 -9.117 0.37313E+05 -26.350 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40390E+04 -1.961 4 H2,gas 9.42 8.79 -0.63 -0.358 0.85382E+03 0.374 5 H2S,gas -6.90 -16.48 -9.58 -4.789 0.13067E+05 -8.578 6 S2,gas -6.24 -50.55 -44.31 -6.818 0.60457E+05 -43.314 7 CO,gas 5.11 -25.37 -30.48 -9.379 0.41588E+05 -29.483 8 SO3,gas 24.88 -51.65 -76.53 -19.132 0.10441E+06 -75.529 9 O2,gas 66.26 -17.59 -83.84 -55.895 0.11439E+06 -82.843 10 SO2,gas 4.15 -42.86 -47.01 -12.536 0.64135E+05 -46.010 11 HCl,gas 7.30 -15.22 -22.52 -11.261 0.30725E+05 -22.521 17 andradite 51.87 48.18 -3.69 -0.192 0.50384E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13273E+04 27 chlorite-Al-free 63.75 62.64 -1.11 -0.046 0.15111E+04 35 diopside 21.68 18.11 -3.57 -0.357 0.48676E+04 42 fayalite 19.91 15.96 -3.95 -0.565 0.53915E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65588E+04 49 hematite 18.00 16.16 -1.84 -0.223 0.25080E+04 50 iron 24.46 21.27 -3.18 -0.671 0.43452E+04 59 magnesioferrite 36.36 32.60 -3.76 -0.307 0.51331E+04 62 monticellite 32.00 27.11 -4.89 -0.698 0.66678E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.48 -3.29 -0.823 0.44922E+04 69 pyrite -24.65 -29.28 -4.63 -1.089 0.63154E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.65 -0.59 -0.217 0.80354E+03 91 walstromite 14.76 10.67 -4.09 -0.817 0.55751E+04 92 wollastonite 13.43 10.67 -2.76 -0.552 0.37661E+04 93 pseudo-wollastonite 14.17 10.67 -3.50 -0.700 0.47770E+04 94 akaganeite 10.87 8.08 -2.79 -0.603 0.38051E+04 102 portlandite 22.80 19.67 -3.14 -0.627 0.42799E+04 103 tobermorite 11.34 7.39 -3.95 -1.078 0.53912E+04 106 ferrous-oxide 13.53 12.48 -1.06 -0.264 0.14417E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 11.4990000 g New total amount of reactant added: 12.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3724E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 12.4990000 Water: Moles liquid = 0.5540E+02 kg liquid = 0.9981E+00 Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 1.0000 Stoichiometric ionic strength = .2151757E-02 Osmotic coef. = 0.9630 True ionic strength = .4196961E-02 Chg. balance for total moles = -.3724E-13 Max. difference allowed = 0.1493E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.44644E-11 -11.3502 0.40974E-11 -11.3875 0.91778E+00 -0.0373 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.14951E-03 -3.8253 0.13696E-03 -3.8634 0.91607E+00 -0.0381 4 SO4-- 0.13166E-28 -28.8806 0.98174E-29 -29.0080 0.74569E+00 -0.1274 5 HCO3- 0.13886E-22 -22.8574 0.12722E-22 -22.8954 0.91623E+00 -0.0380 6 HS- 0.85751E-05 -5.0668 0.78555E-05 -5.1048 0.91608E+00 -0.0381 7 H4SiO4 0.10078E-08 -8.9966 0.10078E-08 -8.9966 0.10000E+01 0.0000 8 Ca++ 0.13160E-02 -2.8808 0.97997E-03 -3.0088 0.74467E+00 -0.1280 9 Mg++ 0.61732E-06 -6.2095 0.45939E-06 -6.3378 0.74417E+00 -0.1283 10 Fe++ 0.69324E-10 -10.1591 0.51597E-10 -10.2874 0.74429E+00 -0.1283 11 Na+ 0.20861E-03 -3.6807 0.19108E-03 -3.7188 0.91599E+00 -0.0381 12 HSiO3- 0.38760E-07 -7.4116 0.35506E-07 -7.4497 0.91607E+00 -0.0381 13 Ca(HSiO3)+ 0.38777E-09 -9.4114 0.35530E-09 -9.4494 0.91625E+00 -0.0380 14 Mg(HSiO3)+ 0.32326E-12 -12.4905 0.29618E-12 -12.5284 0.91625E+00 -0.0380 15 NaHSiO3,aq 0.45855E-09 -9.3386 0.45855E-09 -9.3386 0.10000E+01 0.0000 16 CH4,aq 0.13095E-04 -4.8829 0.13088E-04 -4.8831 0.99950E+00 -0.0002 17 C2H6,aq 0.56040E-19 -19.2515 0.56012E-19 -19.2517 0.99950E+00 -0.0002 26 CaCl+ 0.74580E-07 -7.1274 0.68334E-07 -7.1654 0.91625E+00 -0.0380 27 CaCl2,aq 0.41504E-11 -11.3819 0.41504E-11 -11.3819 0.10000E+01 0.0000 28 CaOH+ 0.38238E-04 -4.4175 0.35036E-04 -4.4555 0.91625E+00 -0.0380 30 HCl,aq 0.11007E-15 -15.9583 0.11007E-15 -15.9583 0.10000E+01 0.0000 35 FeCl+ 0.53214E-14 -14.2740 0.48758E-14 -14.3120 0.91625E+00 -0.0380 38 FeO,aq 0.12133E-07 -7.9160 0.12133E-07 -7.9160 0.10000E+01 0.0000 39 FeOH+ 0.66870E-08 -8.1748 0.61270E-08 -8.2128 0.91625E+00 -0.0380 40 HFeO2- 0.51360E-05 -5.2894 0.47049E-05 -5.3274 0.91607E+00 -0.0381 41 FeO+ 0.19120E-17 -17.7185 0.17519E-17 -17.7565 0.91625E+00 -0.0380 43 FeO2- 0.12079E-10 -10.9180 0.11065E-10 -10.9560 0.91607E+00 -0.0381 44 HFeO2,aq 0.18115E-12 -12.7420 0.18115E-12 -12.7420 0.10000E+01 0.0000 45 H2,aq 0.19710E-02 -2.7053 0.19700E-02 -2.7055 0.99950E+00 -0.0002 48 MgCl+ 0.50212E-10 -10.2992 0.46007E-10 -10.3372 0.91625E+00 -0.0380 49 MgOH+ 0.25379E-06 -6.5955 0.23253E-06 -6.6335 0.91625E+00 -0.0380 50 NaCl,aq 0.43616E-08 -8.3604 0.43616E-08 -8.3604 0.10000E+01 0.0000 51 NaOH,aq 0.29246E-06 -6.5339 0.29246E-06 -6.5339 0.10000E+01 0.0000 53 OH- 0.27171E-02 -2.5659 0.24888E-02 -2.6040 0.91597E+00 -0.0381 56 H2S,aq 0.31158E-09 -9.5064 0.31142E-09 -9.5067 0.99950E+00 -0.0002 Charge balance for all species = -.3741E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4464428E-11 -.3264121E-02 -.3289663E+01 0.0000 2 H2O 0.1000000E+01 0.5551300E+02 0.9999694E+06 0.0000 3 Cl- 0.1495123E-03 0.1495913E-03 0.5302856E+01 7.5241 4 SO4-- 0.1316550E-28 -.5058476E-03 -.4858699E+02 -6.2330 5 HCO3- 0.1388557E-22 0.1309465E-04 0.7989079E+00 -11.5079 6 HS- 0.8575097E-05 0.5144230E-03 0.1701106E+02 6.2827 7 H4SiO4 0.1007763E-08 0.4061393E-07 0.3903179E-02 -8.9966 8 Ca++ 0.1315976E-02 0.1354289E-02 0.5427100E+02 19.7662 9 Mg++ 0.6173191E-06 0.8711557E-06 0.2117712E-01 16.4372 10 Fe++ 0.6932364E-10 0.5154884E-05 0.2878520E+00 12.4876 11 Na+ 0.2086083E-03 0.2089055E-03 0.4802149E+01 7.6687 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3138850E+00 -.3257977E-02 -.3106270E+00 0.0000000E+00 2 H2O 0.5548197E+02 0.5540850E+02 0.7347064E-01 0.0000000E+00 3 Cl- 0.1493097E-03 0.1493097E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.2877431E-03 -.5048953E-03 0.7926385E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1648457E-03 0.5134546E-03 -.6783003E-03 0.0000000E+00 7 H4SiO4 0.9132924E-01 0.4053747E-07 0.9132920E-01 0.0000000E+00 8 Ca++ 0.1351739E-02 0.1351739E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1422877E+00 0.8695158E-06 0.1422869E+00 0.0000000E+00 10 Fe++ 0.1348528E-01 0.5145180E-05 0.1348014E-01 0.0000000E+00 11 Na+ 0.2085123E-03 0.2085123E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-16 Mass of aqueous solution: 0.998231E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 12.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.9147E-02 -2.039 0.5336 -0.273 3.797 0.2253 greenalite 0.1285E-02 -2.891 0.4776 -0.321 3.398 0.1539 lizardite 0.4438E-01 -1.353 12.30 1.090 87.51 4.725 magnetite 0.3171E-02 -2.499 0.7340 -0.134 5.223 0.1412 troilite-low 0.1143E-03 -3.942 0.1005E-01 -1.998 0.7152E-01 0.2079E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2813E-01 0.2813E-01 1.0000 -1.551 lizardite 0.9719E+00 0.9719E+00 1.0000 -0.012 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 14.053175 g Volume = 5.247009 cm3 Porosity: 12.5440% V(tot) - V(min): 0.75259E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 12.4990000 g log = 1.0969 Original solution: 999.9993000 g Original solution / Rock added: 80.01 (Water/Rock Ratio), log = 1.9031 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.5759 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1292E-01 0.9310 0.3099E-01 0.3329E-01 CO2,gas 0.1290E-26 1.0196 0.3389E-26 0.3324E-26 CH4,gas 0.4106E-02 1.0356 0.1095E-01 0.1058E-01 H2,gas 0.9830E+00 1.0017 0.2536E+01 0.2532E+01 H2S,gas 0.1020E-08 0.9824 0.2582E-08 0.2629E-08 S2,gas 0.1567E-43 1.0000 0.4037E-43 0.4037E-43 CO,gas 0.1037E-29 1.0000 0.2672E-29 0.2672E-29 SO3,gas 0.8514E-76 1.0000 0.2193E-75 0.2193E-75 O2,gas 0.8785E-18 1.0000 0.2263E-17 0.2263E-17 SO2,gas 0.3012E-46 1.0000 0.7758E-46 0.7758E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.14541E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.28 -27.47 -9.157 0.37477E+05 -26.470 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40390E+04 -1.961 4 H2,gas 9.42 8.82 -0.60 -0.340 0.81284E+03 0.404 5 H2S,gas -6.90 -16.49 -9.59 -4.794 0.13081E+05 -8.588 6 S2,gas -6.24 -50.63 -44.39 -6.830 0.60566E+05 -43.394 7 CO,gas 5.11 -25.46 -30.57 -9.407 0.41710E+05 -29.573 8 SO3,gas 24.88 -51.78 -76.66 -19.165 0.10458E+06 -75.659 9 O2,gas 66.26 -17.65 -83.90 -55.936 0.11447E+06 -82.903 10 SO2,gas 4.15 -42.96 -47.11 -12.563 0.64272E+05 -46.110 11 HCl,gas 7.30 -15.25 -22.55 -11.277 0.30769E+05 -22.554 17 andradite 51.87 48.46 -3.41 -0.177 0.46488E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13285E+04 27 chlorite-Al-free 63.75 62.64 -1.11 -0.046 0.15134E+04 35 diopside 21.68 18.21 -3.47 -0.347 0.47337E+04 36 hedenbergite 19.24 14.26 -4.98 -0.498 0.67945E+04 42 fayalite 19.91 15.98 -3.93 -0.562 0.53647E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65594E+04 49 hematite 18.00 16.15 -1.85 -0.224 0.25216E+04 50 iron 24.46 21.31 -3.14 -0.662 0.42906E+04 59 magnesioferrite 36.36 32.59 -3.77 -0.308 0.51467E+04 62 monticellite 32.00 27.21 -4.79 -0.684 0.65334E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.49 -3.28 -0.821 0.44786E+04 69 pyrite -24.65 -29.32 -4.67 -1.099 0.63701E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.66 -0.59 -0.218 0.81033E+03 91 walstromite 14.76 10.77 -3.99 -0.798 0.54407E+04 92 wollastonite 13.43 10.77 -2.66 -0.532 0.36316E+04 93 pseudo-wollastonite 14.17 10.77 -3.40 -0.681 0.46426E+04 94 akaganeite 10.87 8.08 -2.79 -0.604 0.38119E+04 102 portlandite 22.80 19.77 -3.04 -0.608 0.41450E+04 103 tobermorite 11.34 7.47 -3.87 -1.056 0.52794E+04 106 ferrous-oxide 13.53 12.49 -1.05 -0.262 0.14280E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 12.4990000 g New total amount of reactant added: 13.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3727E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 13.4990000 Water: Moles liquid = 0.5540E+02 kg liquid = 0.9980E+00 Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 1.0000 Stoichiometric ionic strength = .2322097E-02 Osmotic coef. = 0.9620 True ionic strength = .4511343E-02 Chg. balance for total moles = -.3727E-13 Max. difference allowed = 0.1502E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.41619E-11 -11.3807 0.38112E-11 -11.4189 0.91574E+00 -0.0382 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.15044E-03 -3.8226 0.13749E-03 -3.8617 0.91392E+00 -0.0391 4 SO4-- 0.11697E-28 -28.9319 0.86424E-29 -29.0634 0.73889E+00 -0.1314 5 HCO3- 0.11639E-22 -22.9341 0.10639E-22 -22.9731 0.91409E+00 -0.0390 6 HS- 0.90491E-05 -5.0434 0.82702E-05 -5.0825 0.91393E+00 -0.0391 7 H4SiO4 0.10069E-08 -8.9970 0.10069E-08 -8.9970 0.10000E+01 0.0000 8 Ca++ 0.14176E-02 -2.8484 0.10460E-02 -2.9805 0.73782E+00 -0.1321 9 Mg++ 0.53910E-06 -6.2683 0.39747E-06 -6.4007 0.73729E+00 -0.1324 10 Fe++ 0.61820E-10 -10.2089 0.45587E-10 -10.3412 0.73741E+00 -0.1323 11 Na+ 0.21250E-03 -3.6726 0.19419E-03 -3.7118 0.91383E+00 -0.0391 12 HSiO3- 0.41730E-07 -7.3796 0.38138E-07 -7.4186 0.91392E+00 -0.0391 13 Ca(HSiO3)+ 0.44560E-09 -9.3511 0.40733E-09 -9.3901 0.91411E+00 -0.0390 14 Mg(HSiO3)+ 0.30112E-12 -12.5213 0.27525E-12 -12.5603 0.91411E+00 -0.0390 15 NaHSiO3,aq 0.50053E-09 -9.3006 0.50053E-09 -9.3006 0.10000E+01 0.0000 16 CH4,aq 0.13097E-04 -4.8828 0.13090E-04 -4.8831 0.99946E+00 -0.0002 17 C2H6,aq 0.52642E-19 -19.2787 0.52613E-19 -19.2789 0.99946E+00 -0.0002 26 CaCl+ 0.80094E-07 -7.0964 0.73215E-07 -7.1354 0.91411E+00 -0.0390 27 CaCl2,aq 0.44639E-11 -11.3503 0.44639E-11 -11.3503 0.10000E+01 0.0000 28 CaOH+ 0.43980E-04 -4.3567 0.40202E-04 -4.3957 0.91411E+00 -0.0390 30 HCl,aq 0.10277E-15 -15.9881 0.10277E-15 -15.9881 0.10000E+01 0.0000 35 FeCl+ 0.47306E-14 -14.3251 0.43243E-14 -14.3641 0.91411E+00 -0.0390 38 FeO,aq 0.12390E-07 -7.9069 0.12390E-07 -7.9069 0.10000E+01 0.0000 39 FeOH+ 0.63665E-08 -8.1961 0.58197E-08 -8.2351 0.91411E+00 -0.0390 40 HFeO2- 0.56517E-05 -5.2478 0.51652E-05 -5.2869 0.91392E+00 -0.0391 41 FeO+ 0.17641E-17 -17.7535 0.16126E-17 -17.7925 0.91411E+00 -0.0390 43 FeO2- 0.12881E-10 -10.8900 0.11772E-10 -10.9291 0.91392E+00 -0.0391 44 HFeO2,aq 0.17926E-12 -12.7465 0.17926E-12 -12.7465 0.10000E+01 0.0000 45 H2,aq 0.20989E-02 -2.6780 0.20978E-02 -2.6782 0.99946E+00 -0.0002 48 MgCl+ 0.43713E-10 -10.3594 0.39958E-10 -10.3984 0.91411E+00 -0.0390 49 MgOH+ 0.23662E-06 -6.6260 0.21629E-06 -6.6650 0.91411E+00 -0.0390 50 NaCl,aq 0.44494E-08 -8.3517 0.44494E-08 -8.3517 0.10000E+01 0.0000 51 NaOH,aq 0.31952E-06 -6.4955 0.31952E-06 -6.4955 0.10000E+01 0.0000 53 OH- 0.29280E-02 -2.5334 0.26756E-02 -2.5726 0.91382E+00 -0.0391 56 H2S,aq 0.30513E-09 -9.5155 0.30497E-09 -9.5157 0.99946E+00 -0.0002 Charge balance for all species = -.3737E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.4161883E-11 -.3514270E-02 -.3541740E+01 0.0000 2 H2O 0.1000000E+01 0.5551335E+02 0.9999672E+06 0.0000 3 Cl- 0.1504382E-03 0.1505227E-03 0.5335830E+01 7.5572 4 SO4-- 0.1169651E-28 -.5378210E-03 -.5165762E+02 -6.2255 5 HCO3- 0.1163928E-22 0.1309664E-04 0.7990223E+00 -11.5541 6 HS- 0.9049053E-05 0.5468703E-03 0.1808388E+02 6.3365 7 H4SiO4 0.1006853E-08 0.4368324E-07 0.4198118E-02 -8.9970 8 Ca++ 0.1417642E-02 0.1461702E-02 0.5857493E+02 19.8574 9 Mg++ 0.5390971E-06 0.7757570E-06 0.1885790E-01 16.4372 10 Fe++ 0.6181997E-10 0.5670524E-05 0.3166430E+00 12.4967 11 Na+ 0.2124963E-03 0.2128207E-03 0.4892108E+01 7.7072 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3389988E+00 -.3507122E-02 -.3354917E+00 0.0000000E+00 2 H2O 0.5547992E+02 0.5540044E+02 0.7947978E-01 0.0000000E+00 3 Cl- 0.1502166E-03 0.1502166E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3087239E-03 -.5367271E-03 0.8454510E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1780344E-03 0.5457581E-03 -.7237925E-03 0.0000000E+00 7 H4SiO4 0.9863617E-01 0.4359440E-07 0.9863612E-01 0.0000000E+00 8 Ca++ 0.1458729E-02 0.1458729E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1536717E+00 0.7741792E-06 0.1536709E+00 0.0000000E+00 10 Fe++ 0.1456419E-01 0.5658991E-05 0.1455853E-01 0.0000000E+00 11 Na+ 0.2123879E-03 0.2123879E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3469E-16 Mass of aqueous solution: 0.998088E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 13.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1001E-01 -2.000 0.5838 -0.234 3.846 0.2465 greenalite 0.1430E-02 -2.845 0.5318 -0.274 3.503 0.1714 lizardite 0.4789E-01 -1.320 13.27 1.123 87.42 5.098 magnetite 0.3382E-02 -2.471 0.7829 -0.106 5.158 0.1506 troilite-low 0.1217E-03 -3.915 0.1069E-01 -1.971 0.7045E-01 0.2212E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2901E-01 0.2901E-01 1.0000 -1.538 lizardite 0.9710E+00 0.9710E+00 1.0000 -0.013 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 15.179140 g Volume = 5.668637 cm3 Porosity: 11.4220% V(tot) - V(min): 0.73096E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 13.4990000 g log = 1.1303 Original solution: 999.9993000 g Original solution / Rock added: 74.08 (Water/Rock Ratio), log = 1.8697 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.7399 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1221E-01 0.9267 0.3099E-01 0.3344E-01 CO2,gas 0.9422E-27 1.0212 0.2636E-26 0.2581E-26 CH4,gas 0.3851E-02 1.0381 0.1095E-01 0.1055E-01 H2,gas 0.9839E+00 1.0018 0.2701E+01 0.2696E+01 H2S,gas 0.9406E-09 0.9813 0.2529E-08 0.2577E-08 S2,gas 0.1246E-43 1.0000 0.3414E-43 0.3414E-43 CO,gas 0.8079E-30 1.0000 0.2214E-29 0.2214E-29 SO3,gas 0.6097E-76 1.0000 0.1670E-75 0.1670E-75 O2,gas 0.7284E-18 1.0000 0.1996E-17 0.1996E-17 SO2,gas 0.2296E-46 1.0000 0.6292E-46 0.6292E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.39 -27.58 -9.193 0.37626E+05 -26.579 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40389E+04 -1.960 4 H2,gas 9.42 8.85 -0.57 -0.325 0.77562E+03 0.431 5 H2S,gas -6.90 -16.50 -9.60 -4.799 0.13093E+05 -8.597 6 S2,gas -6.24 -50.70 -44.47 -6.841 0.60665E+05 -43.467 7 CO,gas 5.11 -25.54 -30.65 -9.432 0.41822E+05 -29.655 8 SO3,gas 24.88 -51.90 -76.78 -19.194 0.10475E+06 -75.777 9 O2,gas 66.26 -17.70 -83.96 -55.972 0.11454E+06 -82.958 10 SO2,gas 4.15 -43.05 -47.20 -12.587 0.64396E+05 -46.201 11 HCl,gas 7.30 -15.28 -22.58 -11.292 0.30810E+05 -22.583 17 andradite 51.87 48.72 -3.14 -0.163 0.42896E+04 25 chrysotile 32.29 31.32 -0.97 -0.081 0.13295E+04 27 chlorite-Al-free 63.75 62.63 -1.11 -0.046 0.15155E+04 35 diopside 21.68 18.30 -3.38 -0.338 0.46104E+04 36 hedenbergite 19.24 14.36 -4.88 -0.488 0.66588E+04 42 fayalite 19.91 16.00 -3.91 -0.559 0.53404E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65599E+04 49 hematite 18.00 16.14 -1.86 -0.225 0.25340E+04 50 iron 24.46 21.35 -3.11 -0.654 0.42409E+04 59 magnesioferrite 36.36 32.58 -3.78 -0.309 0.51591E+04 62 monticellite 32.00 27.30 -4.70 -0.671 0.64095E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.50 -3.27 -0.818 0.44662E+04 69 pyrite -24.65 -29.36 -4.71 -1.107 0.64197E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.66 -0.60 -0.220 0.81650E+03 91 walstromite 14.76 10.86 -3.90 -0.779 0.53168E+04 92 wollastonite 13.43 10.86 -2.57 -0.514 0.35078E+04 93 pseudo-wollastonite 14.17 10.86 -3.31 -0.662 0.45187E+04 94 akaganeite 10.87 8.07 -2.80 -0.605 0.38181E+04 102 portlandite 22.80 19.86 -2.95 -0.589 0.40206E+04 103 tobermorite 11.34 7.54 -3.79 -1.035 0.51763E+04 106 ferrous-oxide 13.53 12.50 -1.04 -0.259 0.14156E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 13.4990000 g New total amount of reactant added: 14.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3730E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 14.4990000 Water: Moles liquid = 0.5539E+02 kg liquid = 0.9978E+00 Moles total = 0.5548E+02 kg total = 0.9995E+00 Activity = 1.0000 Stoichiometric ionic strength = .2493907E-02 Osmotic coef. = 0.9610 True ionic strength = .4825178E-02 Chg. balance for total moles = -.3730E-13 Max. difference allowed = 0.1511E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.38996E-11 -11.4090 0.35635E-11 -11.4481 0.91380E+00 -0.0391 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.15136E-03 -3.8200 0.13802E-03 -3.8600 0.91186E+00 -0.0401 4 SO4-- 0.10521E-28 -28.9779 0.77062E-29 -29.1132 0.73244E+00 -0.1352 5 HCO3- 0.99149E-23 -23.0037 0.90428E-23 -23.0437 0.91204E+00 -0.0400 6 HS- 0.95159E-05 -5.0216 0.86773E-05 -5.0616 0.91188E+00 -0.0401 7 H4SiO4 0.10060E-08 -8.9974 0.10060E-08 -8.9974 0.10000E+01 0.0000 8 Ca++ 0.15190E-02 -2.8184 0.11109E-02 -2.9543 0.73131E+00 -0.1359 9 Mg++ 0.47551E-06 -6.3228 0.34748E-06 -6.4591 0.73076E+00 -0.1362 10 Fe++ 0.55582E-10 -10.2551 0.40624E-10 -10.3912 0.73088E+00 -0.1362 11 Na+ 0.21638E-03 -3.6648 0.19729E-03 -3.7049 0.91177E+00 -0.0401 12 HSiO3- 0.44694E-07 -7.3498 0.40755E-07 -7.3898 0.91186E+00 -0.0401 13 Ca(HSiO3)+ 0.50685E-09 -9.2951 0.46228E-09 -9.3351 0.91207E+00 -0.0400 14 Mg(HSiO3)+ 0.28194E-12 -12.5499 0.25714E-12 -12.5898 0.91207E+00 -0.0400 15 NaHSiO3,aq 0.54343E-09 -9.2649 0.54343E-09 -9.2649 0.10000E+01 0.0000 16 CH4,aq 0.13099E-04 -4.8828 0.13091E-04 -4.8830 0.99942E+00 -0.0003 17 C2H6,aq 0.49714E-19 -19.3035 0.49685E-19 -19.3038 0.99942E+00 -0.0003 26 CaCl+ 0.85586E-07 -7.0676 0.78060E-07 -7.1076 0.91207E+00 -0.0400 27 CaCl2,aq 0.47779E-11 -11.3208 0.47779E-11 -11.3208 0.10000E+01 0.0000 28 CaOH+ 0.50068E-04 -4.3004 0.45665E-04 -4.3404 0.91207E+00 -0.0400 30 HCl,aq 0.96465E-16 -16.0156 0.96465E-16 -16.0156 0.10000E+01 0.0000 35 FeCl+ 0.42415E-14 -14.3725 0.38686E-14 -14.4124 0.91207E+00 -0.0400 38 FeO,aq 0.12629E-07 -7.8986 0.12629E-07 -7.8986 0.10000E+01 0.0000 39 FeOH+ 0.60814E-08 -8.2160 0.55467E-08 -8.2560 0.91207E+00 -0.0400 40 HFeO2- 0.61754E-05 -5.2093 0.56311E-05 -5.2494 0.91186E+00 -0.0401 41 FeO+ 0.16373E-17 -17.7859 0.14934E-17 -17.8258 0.91207E+00 -0.0400 43 FeO2- 0.13676E-10 -10.8640 0.12471E-10 -10.9041 0.91186E+00 -0.0401 44 HFeO2,aq 0.17755E-12 -12.7507 0.17755E-12 -12.7507 0.10000E+01 0.0000 45 H2,aq 0.22232E-02 -2.6530 0.22219E-02 -2.6533 0.99942E+00 -0.0003 48 MgCl+ 0.38449E-10 -10.4151 0.35068E-10 -10.4551 0.91207E+00 -0.0400 49 MgOH+ 0.22173E-06 -6.6542 0.20223E-06 -6.6941 0.91207E+00 -0.0400 50 NaCl,aq 0.45382E-08 -8.3431 0.45382E-08 -8.3431 0.10000E+01 0.0000 51 NaOH,aq 0.34720E-06 -6.4594 0.34720E-06 -6.4594 0.10000E+01 0.0000 53 OH- 0.31386E-02 -2.5033 0.28617E-02 -2.5434 0.91176E+00 -0.0401 56 H2S,aq 0.29935E-09 -9.5238 0.29918E-09 -9.5241 0.99942E+00 -0.0003 Charge balance for all species = -.3737E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3899620E-11 -.3763636E-02 -.3793023E+01 0.0000 2 H2O 0.1000000E+01 0.5551369E+02 0.9999649E+06 0.0000 3 Cl- 0.1513643E-03 0.1514545E-03 0.5368814E+01 7.5881 4 SO4-- 0.1052138E-28 -.5688880E-03 -.5464115E+02 -6.2169 5 HCO3- 0.9914891E-23 0.1309863E-04 0.7991369E+00 -11.5956 6 HS- 0.9515873E-05 0.5784042E-03 0.1912648E+02 6.3865 7 H4SiO4 0.1005997E-08 0.4675036E-07 0.4492841E-02 -8.9974 8 Ca++ 0.1518995E-02 0.1569149E-02 0.6288011E+02 19.9419 9 Mg++ 0.4755053E-06 0.6972759E-06 0.1694995E-01 16.4372 10 Fe++ 0.5558186E-10 0.6194198E-05 0.3458821E+00 12.5050 11 Na+ 0.2163849E-03 0.2167372E-03 0.4982092E+01 7.7432 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3641127E+00 -.3755411E-02 -.3603573E+00 0.0000000E+00 2 H2O 0.5547787E+02 0.5539237E+02 0.8549983E-01 0.0000000E+00 3 Cl- 0.1511235E-03 0.1511235E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3297047E-03 -.5676448E-03 0.8973495E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1912231E-03 0.5771402E-03 -.7683633E-03 0.0000000E+00 7 H4SiO4 0.1059431E+00 0.4664819E-07 0.1059430E+00 0.0000000E+00 8 Ca++ 0.1565719E-02 0.1565719E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1650556E+00 0.6957520E-06 0.1650549E+00 0.0000000E+00 10 Fe++ 0.1564310E-01 0.6180661E-05 0.1563692E-01 0.0000000E+00 11 Na+ 0.2162635E-03 0.2162635E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3469E-16 Mass of aqueous solution: 0.997945E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 14.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1088E-01 -1.963 0.6346 -0.197 3.892 0.2680 greenalite 0.1580E-02 -2.801 0.5873 -0.231 3.602 0.1893 lizardite 0.5139E-01 -1.289 14.24 1.154 87.34 5.471 magnetite 0.3589E-02 -2.445 0.8309 -0.080 5.096 0.1598 troilite-low 0.1290E-03 -3.889 0.1134E-01 -1.945 0.6954E-01 0.2345E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.2983E-01 0.2983E-01 1.0000 -1.525 lizardite 0.9702E+00 0.9702E+00 1.0000 -0.013 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 16.305242 g Volume = 6.090419 cm3 Porosity: 10.4297% V(tot) - V(min): 0.70918E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 14.4990000 g log = 1.1613 Original solution: 999.9993000 g Original solution / Rock added: 68.97 (Water/Rock Ratio), log = 1.8387 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 2.8992 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1159E-01 0.9225 0.3099E-01 0.3360E-01 CO2,gas 0.7065E-27 1.0227 0.2095E-26 0.2048E-26 CH4,gas 0.3631E-02 1.0405 0.1095E-01 0.1053E-01 H2,gas 0.9848E+00 1.0019 0.2861E+01 0.2855E+01 H2S,gas 0.8730E-09 0.9802 0.2481E-08 0.2531E-08 S2,gas 0.1010E-43 1.0000 0.2929E-43 0.2929E-43 CO,gas 0.6427E-30 1.0000 0.1863E-29 0.1863E-29 SO3,gas 0.4491E-76 1.0000 0.1302E-75 0.1302E-75 O2,gas 0.6136E-18 1.0000 0.1779E-17 0.1779E-17 SO2,gas 0.1792E-46 1.0000 0.5195E-46 0.5195E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.49 -27.68 -9.226 0.37762E+05 -26.679 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40388E+04 -1.960 4 H2,gas 9.42 8.87 -0.54 -0.311 0.74156E+03 0.456 5 H2S,gas -6.90 -16.51 -9.61 -4.803 0.13105E+05 -8.605 6 S2,gas -6.24 -50.77 -44.53 -6.851 0.60756E+05 -43.533 7 CO,gas 5.11 -25.62 -30.73 -9.455 0.41924E+05 -29.730 8 SO3,gas 24.88 -52.01 -76.89 -19.221 0.10489E+06 -75.885 9 O2,gas 66.26 -17.75 -84.01 -56.005 0.11461E+06 -83.008 10 SO2,gas 4.15 -43.13 -47.28 -12.609 0.64509E+05 -46.284 11 HCl,gas 7.30 -15.31 -22.61 -11.305 0.30848E+05 -22.611 17 andradite 51.87 48.97 -2.90 -0.151 0.39566E+04 25 chrysotile 32.29 31.32 -0.98 -0.081 0.13305E+04 27 chlorite-Al-free 63.75 62.63 -1.11 -0.046 0.15175E+04 35 diopside 21.68 18.38 -3.30 -0.330 0.44961E+04 36 hedenbergite 19.24 14.45 -4.79 -0.479 0.65331E+04 42 fayalite 19.91 16.01 -3.90 -0.557 0.53182E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65604E+04 49 hematite 18.00 16.14 -1.87 -0.226 0.25454E+04 50 iron 24.46 21.38 -3.08 -0.647 0.41955E+04 59 magnesioferrite 36.36 32.57 -3.79 -0.309 0.51705E+04 62 monticellite 32.00 27.38 -4.61 -0.659 0.62947E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.51 -3.27 -0.816 0.44548E+04 69 pyrite -24.65 -29.39 -4.74 -1.115 0.64651E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.67 -0.60 -0.222 0.82214E+03 91 walstromite 14.76 10.94 -3.81 -0.763 0.52020E+04 92 wollastonite 13.43 10.94 -2.49 -0.497 0.33930E+04 93 pseudo-wollastonite 14.17 10.94 -3.23 -0.646 0.44039E+04 94 akaganeite 10.87 8.07 -2.80 -0.606 0.38238E+04 102 portlandite 22.80 19.94 -2.86 -0.572 0.39053E+04 103 tobermorite 11.34 7.61 -3.72 -1.016 0.50807E+04 106 ferrous-oxide 13.53 12.51 -1.03 -0.257 0.14043E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 14.4990000 g New total amount of reactant added: 15.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3728E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 15.4990000 Water: Moles liquid = 0.5538E+02 kg liquid = 0.9977E+00 Moles total = 0.5548E+02 kg total = 0.9994E+00 Activity = 1.0000 Stoichiometric ionic strength = .2667091E-02 Osmotic coef. = 0.9600 True ionic strength = .5138470E-02 Chg. balance for total moles = -.3728E-13 Max. difference allowed = 0.1520E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.36700E-11 -11.4353 0.33469E-11 -11.4754 0.91194E+00 -0.0400 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.15229E-03 -3.8173 0.13857E-03 -3.8583 0.90989E+00 -0.0410 4 SO4-- 0.95640E-29 -29.0194 0.69463E-29 -29.1582 0.72629E+00 -0.1389 5 HCO3- 0.85626E-23 -23.0674 0.77927E-23 -23.1083 0.91008E+00 -0.0409 6 HS- 0.99762E-05 -5.0010 0.90774E-05 -5.0420 0.90991E+00 -0.0410 7 H4SiO4 0.10052E-08 -8.9978 0.10052E-08 -8.9978 0.10000E+01 0.0000 8 Ca++ 0.16200E-02 -2.7905 0.11747E-02 -2.9301 0.72511E+00 -0.1396 9 Mg++ 0.42306E-06 -6.3736 0.30652E-06 -6.5135 0.72454E+00 -0.1399 10 Fe++ 0.50330E-10 -10.2982 0.36473E-10 -10.4380 0.72467E+00 -0.1399 11 Na+ 0.22027E-03 -3.6570 0.20040E-03 -3.6981 0.90980E+00 -0.0411 12 HSiO3- 0.47651E-07 -7.3219 0.43357E-07 -7.3629 0.90989E+00 -0.0410 13 Ca(HSiO3)+ 0.57145E-09 -9.2430 0.52008E-09 -9.2839 0.91011E+00 -0.0409 14 Mg(HSiO3)+ 0.26516E-12 -12.5765 0.24132E-12 -12.6174 0.91011E+00 -0.0409 15 NaHSiO3,aq 0.58725E-09 -9.2312 0.58725E-09 -9.2312 0.10000E+01 0.0000 16 CH4,aq 0.13101E-04 -4.8827 0.13092E-04 -4.8830 0.99938E+00 -0.0003 17 C2H6,aq 0.47165E-19 -19.3264 0.47136E-19 -19.3266 0.99938E+00 -0.0003 26 CaCl+ 0.91058E-07 -7.0407 0.82873E-07 -7.0816 0.91011E+00 -0.0409 27 CaCl2,aq 0.50925E-11 -11.2931 0.50925E-11 -11.2931 0.10000E+01 0.0000 28 CaOH+ 0.56494E-04 -4.2480 0.51415E-04 -4.2889 0.91011E+00 -0.0409 30 HCl,aq 0.90959E-16 -16.0412 0.90959E-16 -16.0412 0.10000E+01 0.0000 35 FeCl+ 0.38314E-14 -14.4166 0.34870E-14 -14.4576 0.91011E+00 -0.0409 38 FeO,aq 0.12854E-07 -7.8910 0.12854E-07 -7.8910 0.10000E+01 0.0000 39 FeOH+ 0.58259E-08 -8.2346 0.53022E-08 -8.2755 0.91011E+00 -0.0409 40 HFeO2- 0.67065E-05 -5.1735 0.61022E-05 -5.2145 0.90989E+00 -0.0410 41 FeO+ 0.15276E-17 -17.8160 0.13903E-17 -17.8569 0.91011E+00 -0.0409 43 FeO2- 0.14465E-10 -10.8397 0.13161E-10 -10.8807 0.90989E+00 -0.0410 44 HFeO2,aq 0.17599E-12 -12.7545 0.17599E-12 -12.7545 0.10000E+01 0.0000 45 H2,aq 0.23440E-02 -2.6300 0.23426E-02 -2.6303 0.99938E+00 -0.0003 48 MgCl+ 0.34124E-10 -10.4669 0.31057E-10 -10.5078 0.91011E+00 -0.0409 49 MgOH+ 0.20870E-06 -6.6805 0.18994E-06 -6.7214 0.91011E+00 -0.0409 50 NaCl,aq 0.46280E-08 -8.3346 0.46280E-08 -8.3346 0.10000E+01 0.0000 51 NaOH,aq 0.37550E-06 -6.4254 0.37550E-06 -6.4254 0.10000E+01 0.0000 53 OH- 0.33490E-02 -2.4751 0.30469E-02 -2.5161 0.90979E+00 -0.0411 56 H2S,aq 0.29413E-09 -9.5315 0.29395E-09 -9.5317 0.99938E+00 -0.0003 Charge balance for all species = -.3743E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3670041E-11 -.4012267E-02 -.4043562E+01 0.0000 2 H2O 0.1000000E+01 0.5551403E+02 0.9999626E+06 0.0000 3 Cl- 0.1522908E-03 0.1523866E-03 0.5401809E+01 7.6170 4 SO4-- 0.9564025E-29 -.5991066E-03 -.5754313E+02 -6.2075 5 HCO3- 0.8562626E-23 0.1310062E-04 0.7992517E+00 -11.6330 6 HS- 0.9976178E-05 0.6090831E-03 0.2014079E+02 6.4333 7 H4SiO4 0.1005188E-08 0.4981538E-07 0.4787359E-02 -8.9978 8 Ca++ 0.1620042E-02 0.1676628E-02 0.6718653E+02 20.0207 9 Mg++ 0.4230569E-06 0.6317939E-06 0.1535803E-01 16.4372 10 Fe++ 0.5033035E-10 0.6725294E-05 0.3755352E+00 12.5127 11 Na+ 0.2202741E-03 0.2206548E-03 0.5072103E+01 7.7773 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.3892265E+00 -.4002890E-02 -.3852236E+00 0.0000000E+00 2 H2O 0.5547582E+02 0.5538429E+02 0.9153010E-01 0.0000000E+00 3 Cl- 0.1520304E-03 0.1520304E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3506855E-03 -.5977065E-03 0.9483919E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2044119E-03 0.6076596E-03 -.8120715E-03 0.0000000E+00 7 H4SiO4 0.1132500E+00 0.4969896E-07 0.1132500E+00 0.0000000E+00 8 Ca++ 0.1672709E-02 0.1672709E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1764395E+00 0.6303173E-06 0.1764389E+00 0.0000000E+00 10 Fe++ 0.1672201E-01 0.6709577E-05 0.1671530E-01 0.0000000E+00 11 Na+ 0.2201391E-03 0.2201391E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6939E-17 Mass of aqueous solution: 0.997802E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 15.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1176E-01 -1.930 0.6861 -0.164 3.936 0.2897 greenalite 0.1733E-02 -2.761 0.6441 -0.191 3.695 0.2076 lizardite 0.5489E-01 -1.260 15.21 1.182 87.26 5.844 magnetite 0.3794E-02 -2.421 0.8782 -0.056 5.038 0.1689 troilite-low 0.1363E-03 -3.865 0.1198E-01 -1.921 0.6874E-01 0.2478E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3060E-01 0.3060E-01 1.0000 -1.514 lizardite 0.9694E+00 0.9694E+00 1.0000 -0.013 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 17.431473 g Volume = 6.512348 cm3 Porosity: 9.5457% V(tot) - V(min): 0.68725E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 15.4990000 g log = 1.1903 Original solution: 999.9993000 g Original solution / Rock added: 64.52 (Water/Rock Ratio), log = 1.8097 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.0541 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1105E-01 0.9185 0.3099E-01 0.3374E-01 CO2,gas 0.5420E-27 1.0242 0.1696E-26 0.1655E-26 CH4,gas 0.3439E-02 1.0429 0.1096E-01 0.1050E-01 H2,gas 0.9855E+00 1.0020 0.3016E+01 0.3010E+01 H2S,gas 0.8151E-09 0.9792 0.2437E-08 0.2489E-08 S2,gas 0.8328E-44 1.0000 0.2544E-43 0.2544E-43 CO,gas 0.5206E-30 1.0000 0.1590E-29 0.1590E-29 SO3,gas 0.3390E-76 1.0000 0.1035E-75 0.1035E-75 O2,gas 0.5240E-18 1.0000 0.1600E-17 0.1600E-17 SO2,gas 0.1426E-46 1.0000 0.4355E-46 0.4355E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.58 -27.77 -9.257 0.37887E+05 -26.771 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40388E+04 -1.960 4 H2,gas 9.42 8.90 -0.52 -0.297 0.71022E+03 0.479 5 H2S,gas -6.90 -16.52 -9.61 -4.807 0.13115E+05 -8.613 6 S2,gas -6.24 -50.83 -44.59 -6.861 0.60840E+05 -43.595 7 CO,gas 5.11 -25.69 -30.80 -9.476 0.42018E+05 -29.799 8 SO3,gas 24.88 -52.11 -76.98 -19.246 0.10503E+06 -75.985 9 O2,gas 66.26 -17.80 -84.05 -56.036 0.11467E+06 -83.054 10 SO2,gas 4.15 -43.21 -47.36 -12.630 0.64614E+05 -46.361 11 HCl,gas 7.30 -15.33 -22.64 -11.318 0.30882E+05 -22.636 17 andradite 51.87 49.20 -2.67 -0.139 0.36461E+04 25 chrysotile 32.29 31.32 -0.98 -0.081 0.13315E+04 27 chlorite-Al-free 63.75 62.63 -1.11 -0.046 0.15194E+04 35 diopside 21.68 18.46 -3.22 -0.322 0.43896E+04 36 hedenbergite 19.24 14.54 -4.70 -0.470 0.64162E+04 42 fayalite 19.91 16.03 -3.88 -0.555 0.52978E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65609E+04 49 hematite 18.00 16.13 -1.87 -0.227 0.25558E+04 50 iron 24.46 21.41 -3.04 -0.641 0.41537E+04 59 magnesioferrite 36.36 32.56 -3.80 -0.310 0.51809E+04 62 monticellite 32.00 27.46 -4.54 -0.648 0.61878E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.51 -3.26 -0.814 0.44444E+04 69 pyrite -24.65 -29.42 -4.77 -1.122 0.65069E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.67 -0.61 -0.223 0.82733E+03 91 walstromite 14.76 11.02 -3.73 -0.747 0.50950E+04 92 wollastonite 13.43 11.02 -2.41 -0.482 0.32860E+04 93 pseudo-wollastonite 14.17 11.02 -3.15 -0.630 0.42969E+04 94 akaganeite 10.87 8.06 -2.81 -0.607 0.38290E+04 102 portlandite 22.80 20.02 -2.78 -0.557 0.37978E+04 103 tobermorite 11.34 7.68 -3.66 -0.998 0.49917E+04 106 ferrous-oxide 13.53 12.51 -1.02 -0.255 0.13938E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 15.4990000 g New total amount of reactant added: 16.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3737E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 16.4990000 Water: Moles liquid = 0.5537E+02 kg liquid = 0.9975E+00 Moles total = 0.5547E+02 kg total = 0.9994E+00 Activity = 1.0000 Stoichiometric ionic strength = .2841567E-02 Osmotic coef. = 0.9590 True ionic strength = .5451227E-02 Chg. balance for total moles = -.3737E-13 Max. difference allowed = 0.1529E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.34673E-11 -11.4600 0.31558E-11 -11.5009 0.91016E+00 -0.0409 2 H2O 0.99996E+00 0.0000 0.99996E+00 0.0000 3 Cl- 0.15322E-03 -3.8147 0.13912E-03 -3.8566 0.90800E+00 -0.0419 4 SO4-- 0.87719E-29 -29.0569 0.63196E-29 -29.1993 0.72043E+00 -0.1424 5 HCO3- 0.74826E-23 -23.1259 0.67957E-23 -23.1678 0.90820E+00 -0.0418 6 HS- 0.10431E-04 -4.9817 0.94711E-05 -5.0236 0.90801E+00 -0.0419 7 H4SiO4 0.10044E-08 -8.9981 0.10044E-08 -8.9981 0.10000E+01 0.0000 8 Ca++ 0.17208E-02 -2.7643 0.12376E-02 -2.9074 0.71920E+00 -0.1432 9 Mg++ 0.37925E-06 -6.4211 0.27253E-06 -6.5646 0.71860E+00 -0.1435 10 Fe++ 0.45861E-10 -10.3386 0.32962E-10 -10.4820 0.71873E+00 -0.1434 11 Na+ 0.22416E-03 -3.6494 0.20352E-03 -3.6914 0.90790E+00 -0.0420 12 HSiO3- 0.50602E-07 -7.2958 0.45947E-07 -7.3377 0.90800E+00 -0.0419 13 Ca(HSiO3)+ 0.63931E-09 -9.1943 0.58064E-09 -9.2361 0.90822E+00 -0.0418 14 Mg(HSiO3)+ 0.25035E-12 -12.6015 0.22737E-12 -12.6433 0.90822E+00 -0.0418 15 NaHSiO3,aq 0.63200E-09 -9.1993 0.63200E-09 -9.1993 0.10000E+01 0.0000 16 CH4,aq 0.13103E-04 -4.8826 0.13094E-04 -4.8829 0.99934E+00 -0.0003 17 C2H6,aq 0.44924E-19 -19.3475 0.44894E-19 -19.3478 0.99934E+00 -0.0003 26 CaCl+ 0.96515E-07 -7.0154 0.87657E-07 -7.0572 0.90822E+00 -0.0418 27 CaCl2,aq 0.54080E-11 -11.2670 0.54080E-11 -11.2670 0.10000E+01 0.0000 28 CaOH+ 0.63251E-04 -4.1989 0.57446E-04 -4.2407 0.90822E+00 -0.0418 30 HCl,aq 0.86110E-16 -16.0649 0.86110E-16 -16.0649 0.10000E+01 0.0000 35 FeCl+ 0.34836E-14 -14.4580 0.31639E-14 -14.4998 0.90822E+00 -0.0418 38 FeO,aq 0.13065E-07 -7.8839 0.13065E-07 -7.8839 0.10000E+01 0.0000 39 FeOH+ 0.55953E-08 -8.2522 0.50818E-08 -8.2940 0.90822E+00 -0.0418 40 HFeO2- 0.72446E-05 -5.1400 0.65780E-05 -5.1819 0.90800E+00 -0.0419 41 FeO+ 0.14317E-17 -17.8442 0.13003E-17 -17.8860 0.90822E+00 -0.0418 43 FeO2- 0.15247E-10 -10.8168 0.13845E-10 -10.8587 0.90800E+00 -0.0419 44 HFeO2,aq 0.17456E-12 -12.7580 0.17456E-12 -12.7580 0.10000E+01 0.0000 45 H2,aq 0.24617E-02 -2.6088 0.24601E-02 -2.6091 0.99934E+00 -0.0003 48 MgCl+ 0.30525E-10 -10.5153 0.27723E-10 -10.5572 0.90822E+00 -0.0418 49 MgOH+ 0.19720E-06 -6.7051 0.17910E-06 -6.7469 0.90822E+00 -0.0418 50 NaCl,aq 0.47186E-08 -8.3262 0.47186E-08 -8.3262 0.10000E+01 0.0000 51 NaOH,aq 0.40442E-06 -6.3932 0.40442E-06 -6.3932 0.10000E+01 0.0000 53 OH- 0.35591E-02 -2.4487 0.32313E-02 -2.4906 0.90789E+00 -0.0420 56 H2S,aq 0.28938E-09 -9.5385 0.28919E-09 -9.5388 0.99934E+00 -0.0003 Charge balance for all species = -.3752E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3467348E-11 -.4260208E-02 -.4293400E+01 0.0000 2 H2O 0.1000000E+01 0.5551436E+02 0.9999602E+06 0.0000 3 Cl- 0.1532176E-03 0.1533189E-03 0.5434813E+01 7.6443 4 SO4-- 0.8771888E-29 -.6285281E-03 -.6036850E+02 -6.1975 5 HCO3- 0.7482608E-23 0.1310261E-04 0.7993665E+00 -11.6669 6 HS- 0.1043051E-04 0.6389589E-03 0.2112853E+02 6.4773 7 H4SiO4 0.1004421E-08 0.5287845E-07 0.5081683E-02 -8.9981 8 Ca++ 0.1720791E-02 0.1784140E-02 0.7149419E+02 20.0943 9 Mg++ 0.3792521E-06 0.5764822E-06 0.1401336E-01 16.4372 10 Fe++ 0.4586063E-10 0.7263280E-05 0.4055725E+00 12.5198 11 Na+ 0.2241639E-03 0.2245737E-03 0.5162141E+01 7.8095 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4143404E+00 -.4249605E-02 -.4100908E+00 0.0000000E+00 2 H2O 0.5547377E+02 0.5537620E+02 0.9756997E-01 0.0000000E+00 3 Cl- 0.1529373E-03 0.1529373E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3716662E-03 -.6269638E-03 0.9986300E-03 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2176006E-03 0.6373686E-03 -.8549692E-03 0.0000000E+00 7 H4SiO4 0.1205569E+00 0.5274685E-07 0.1205569E+00 0.0000000E+00 8 Ca++ 0.1779699E-02 0.1779699E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1878234E+00 0.5750474E-06 0.1878229E+00 0.0000000E+00 10 Fe++ 0.1780092E-01 0.7245203E-05 0.1779367E-01 0.0000000E+00 11 Na+ 0.2240147E-03 0.2240147E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3469E-16 Mass of aqueous solution: 0.997658E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 16.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1265E-01 -1.898 0.7381 -0.132 3.977 0.3117 greenalite 0.1889E-02 -2.724 0.7021 -0.154 3.783 0.2263 lizardite 0.5839E-01 -1.234 16.18 1.209 87.19 6.216 magnetite 0.3995E-02 -2.399 0.9247 -0.034 4.983 0.1778 troilite-low 0.1437E-03 -3.843 0.1263E-01 -1.899 0.6805E-01 0.2612E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3133E-01 0.3133E-01 1.0000 -1.504 lizardite 0.9687E+00 0.9687E+00 1.0000 -0.014 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 18.557826 g Volume = 6.934413 cm3 Porosity: 8.7529% V(tot) - V(min): 0.66519E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 16.4990000 g log = 1.2175 Original solution: 999.9993000 g Original solution / Rock added: 60.61 (Water/Rock Ratio), log = 1.7825 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.2049 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1057E-01 0.9145 0.3099E-01 0.3389E-01 CO2,gas 0.4241E-27 1.0257 0.1394E-26 0.1359E-26 CH4,gas 0.3271E-02 1.0453 0.1096E-01 0.1048E-01 H2,gas 0.9862E+00 1.0021 0.3167E+01 0.3161E+01 H2S,gas 0.7649E-09 0.9781 0.2398E-08 0.2452E-08 S2,gas 0.6965E-44 1.0000 0.2232E-43 0.2232E-43 CO,gas 0.4284E-30 1.0000 0.1373E-29 0.1373E-29 SO3,gas 0.2613E-76 1.0000 0.8375E-76 0.8375E-76 O2,gas 0.4528E-18 1.0000 0.1451E-17 0.1451E-17 SO2,gas 0.1154E-46 1.0000 0.3699E-46 0.3699E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.67 -27.86 -9.285 0.38003E+05 -26.856 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40387E+04 -1.960 4 H2,gas 9.42 8.92 -0.50 -0.285 0.68122E+03 0.501 5 H2S,gas -6.90 -16.52 -9.62 -4.810 0.13125E+05 -8.620 6 S2,gas -6.24 -50.89 -44.65 -6.869 0.60917E+05 -43.651 7 CO,gas 5.11 -25.75 -30.86 -9.496 0.42105E+05 -29.862 8 SO3,gas 24.88 -52.20 -77.08 -19.269 0.10516E+06 -76.077 9 O2,gas 66.26 -17.84 -84.10 -56.064 0.11473E+06 -83.096 10 SO2,gas 4.15 -43.28 -47.43 -12.649 0.64711E+05 -46.432 11 HCl,gas 7.30 -15.36 -22.66 -11.330 0.30915E+05 -22.660 17 andradite 51.87 49.41 -2.46 -0.128 0.33555E+04 25 chrysotile 32.29 31.32 -0.98 -0.081 0.13324E+04 27 chlorite-Al-free 63.75 62.63 -1.12 -0.046 0.15212E+04 35 diopside 21.68 18.54 -3.14 -0.314 0.42900E+04 36 hedenbergite 19.24 14.62 -4.62 -0.462 0.63069E+04 42 fayalite 19.91 16.04 -3.87 -0.553 0.52789E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65614E+04 49 hematite 18.00 16.12 -1.88 -0.228 0.25655E+04 50 iron 24.46 21.44 -3.02 -0.635 0.41151E+04 59 magnesioferrite 36.36 32.56 -3.80 -0.311 0.51906E+04 62 monticellite 32.00 27.53 -4.46 -0.637 0.60877E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.52 -3.25 -0.813 0.44347E+04 69 pyrite -24.65 -29.45 -4.80 -1.129 0.65456E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.68 -0.61 -0.224 0.83214E+03 91 walstromite 14.76 11.10 -3.66 -0.732 0.49950E+04 92 wollastonite 13.43 11.10 -2.34 -0.467 0.31859E+04 93 pseudo-wollastonite 14.17 11.10 -3.08 -0.615 0.41968E+04 94 akaganeite 10.87 8.06 -2.81 -0.608 0.38338E+04 101 jennite 29.46 24.50 -4.96 -0.638 0.67619E+04 102 portlandite 22.80 20.09 -2.71 -0.542 0.36973E+04 103 tobermorite 11.34 7.74 -3.60 -0.982 0.49084E+04 106 ferrous-oxide 13.53 12.52 -1.01 -0.254 0.13842E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 16.4990000 g New total amount of reactant added: 17.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3740E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 17.4990000 Water: Moles liquid = 0.5536E+02 kg liquid = 0.9974E+00 Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 1.0000 Stoichiometric ionic strength = .3017260E-02 Osmotic coef. = 0.9580 True ionic strength = .5763457E-02 Chg. balance for total moles = -.3740E-13 Max. difference allowed = 0.1538E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.32870E-11 -11.4832 0.29861E-11 -11.5249 0.90845E+00 -0.0417 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.15414E-03 -3.8121 0.13968E-03 -3.8549 0.90617E+00 -0.0428 4 SO4-- 0.81076E-29 -29.0911 0.57955E-29 -29.2369 0.71483E+00 -0.1458 5 HCO3- 0.66062E-23 -23.1800 0.59878E-23 -23.2227 0.90638E+00 -0.0427 6 HS- 0.10879E-04 -4.9634 0.98588E-05 -5.0062 0.90619E+00 -0.0428 7 H4SiO4 0.10037E-08 -8.9984 0.10037E-08 -8.9984 0.10000E+01 0.0000 8 Ca++ 0.18212E-02 -2.7396 0.12995E-02 -2.8862 0.71354E+00 -0.1466 9 Mg++ 0.34226E-06 -6.4656 0.24400E-06 -6.6126 0.71292E+00 -0.1470 10 Fe++ 0.42019E-10 -10.3766 0.29962E-10 -10.5234 0.71306E+00 -0.1469 11 Na+ 0.22805E-03 -3.6420 0.20663E-03 -3.6848 0.90607E+00 -0.0428 12 HSiO3- 0.53548E-07 -7.2713 0.48524E-07 -7.3140 0.90617E+00 -0.0428 13 Ca(HSiO3)+ 0.71038E-09 -9.1485 0.64389E-09 -9.1912 0.90641E+00 -0.0427 14 Mg(HSiO3)+ 0.23719E-12 -12.6249 0.21499E-12 -12.6676 0.90641E+00 -0.0427 15 NaHSiO3,aq 0.67765E-09 -9.1690 0.67765E-09 -9.1690 0.10000E+01 0.0000 16 CH4,aq 0.13105E-04 -4.8826 0.13095E-04 -4.8829 0.99930E+00 -0.0003 17 C2H6,aq 0.42938E-19 -19.3672 0.42908E-19 -19.3675 0.99930E+00 -0.0003 26 CaCl+ 0.10196E-06 -6.9916 0.92416E-07 -7.0343 0.90641E+00 -0.0427 27 CaCl2,aq 0.57246E-11 -11.2423 0.57246E-11 -11.2423 0.10000E+01 0.0000 28 CaOH+ 0.70333E-04 -4.1528 0.63750E-04 -4.1955 0.90641E+00 -0.0427 30 HCl,aq 0.81807E-16 -16.0872 0.81807E-16 -16.0872 0.10000E+01 0.0000 35 FeCl+ 0.31857E-14 -14.4968 0.28876E-14 -14.5395 0.90641E+00 -0.0427 38 FeO,aq 0.13265E-07 -7.8773 0.13265E-07 -7.8773 0.10000E+01 0.0000 39 FeOH+ 0.53860E-08 -8.2687 0.48819E-08 -8.3114 0.90641E+00 -0.0427 40 HFeO2- 0.77890E-05 -5.1085 0.70582E-05 -5.1513 0.90617E+00 -0.0428 41 FeO+ 0.13471E-17 -17.8706 0.12210E-17 -17.9133 0.90641E+00 -0.0427 43 FeO2- 0.16024E-10 -10.7952 0.14521E-10 -10.8380 0.90617E+00 -0.0428 44 HFeO2,aq 0.17325E-12 -12.7613 0.17325E-12 -12.7613 0.10000E+01 0.0000 45 H2,aq 0.25764E-02 -2.5890 0.25746E-02 -2.5893 0.99930E+00 -0.0003 48 MgCl+ 0.27495E-10 -10.5608 0.24921E-10 -10.6034 0.90641E+00 -0.0427 49 MgOH+ 0.18697E-06 -6.7282 0.16947E-06 -6.7709 0.90641E+00 -0.0427 50 NaCl,aq 0.48102E-08 -8.3178 0.48102E-08 -8.3178 0.10000E+01 0.0000 51 NaOH,aq 0.43395E-06 -6.3626 0.43395E-06 -6.3626 0.10000E+01 0.0000 53 OH- 0.37690E-02 -2.4238 0.34149E-02 -2.4666 0.90606E+00 -0.0428 56 H2S,aq 0.28504E-09 -9.5451 0.28484E-09 -9.5454 0.99930E+00 -0.0003 Charge balance for all species = -.3739E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3287042E-11 -.4507500E-02 -.4542580E+01 0.0000 2 H2O 0.1000000E+01 0.5551470E+02 0.9999578E+06 0.0000 3 Cl- 0.1541448E-03 0.1542516E-03 0.5467828E+01 7.6700 4 SO4-- 0.8107627E-29 -.6571984E-03 -.6312167E+02 -6.1871 5 HCO3- 0.6606235E-23 0.1310461E-04 0.7994815E+00 -11.6978 6 HS- 0.1087933E-04 0.6680780E-03 0.2209123E+02 6.5187 7 H4SiO4 0.1003692E-08 0.5593969E-07 0.5375827E-02 -8.9984 8 Ca++ 0.1821249E-02 0.1891685E-02 0.7580311E+02 20.1636 9 Mg++ 0.3422597E-06 0.5292539E-06 0.1286521E-01 16.4372 10 Fe++ 0.4201929E-10 0.7807682E-05 0.4359676E+00 12.5264 11 Na+ 0.2280543E-03 0.2284937E-03 0.5252205E+01 7.8401 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4394542E+00 -.4495597E-02 -.4349586E+00 0.0000000E+00 2 H2O 0.5547172E+02 0.5536810E+02 0.1036189E+00 0.0000000E+00 3 Cl- 0.1538443E-03 0.1538443E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.3926470E-03 -.6554629E-03 0.1048110E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2307893E-03 0.6663138E-03 -.8971031E-03 0.0000000E+00 7 H4SiO4 0.1278639E+00 0.5579197E-07 0.1278638E+00 0.0000000E+00 8 Ca++ 0.1886689E-02 0.1886689E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.1992074E+00 0.5278563E-06 0.1992068E+00 0.0000000E+00 10 Fe++ 0.1887983E-01 0.7787065E-05 0.1887204E-01 0.0000000E+00 11 Na+ 0.2278903E-03 0.2278903E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.997515E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 17.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1355E-01 -1.868 0.7907 -0.102 4.017 0.3339 greenalite 0.2048E-02 -2.689 0.7613 -0.118 3.867 0.2453 lizardite 0.6188E-01 -1.208 17.15 1.234 87.12 6.588 magnetite 0.4192E-02 -2.378 0.9705 -0.013 4.931 0.1866 troilite-low 0.1510E-03 -3.821 0.1327E-01 -1.877 0.6744E-01 0.2745E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3203E-01 0.3203E-01 1.0000 -1.494 lizardite 0.9680E+00 0.9680E+00 1.0000 -0.014 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 19.684293 g Volume = 7.356607 cm3 Porosity: 8.0378% V(tot) - V(min): 0.64299E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 17.4990000 g log = 1.2430 Original solution: 999.9993000 g Original solution / Rock added: 57.15 (Water/Rock Ratio), log = 1.7570 Gas composition at saturation ( 1 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.3518 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.1015E-01 0.9107 0.3099E-01 0.3403E-01 CO2,gas 0.3376E-27 1.0272 0.1162E-26 0.1132E-26 CH4,gas 0.3121E-02 1.0477 0.1096E-01 0.1046E-01 H2,gas 0.9867E+00 1.0022 0.3315E+01 0.3307E+01 H2S,gas 0.7211E-09 0.9771 0.2362E-08 0.2417E-08 S2,gas 0.5899E-44 1.0000 0.1977E-43 0.1977E-43 CO,gas 0.3574E-30 1.0000 0.1198E-29 0.1198E-29 SO3,gas 0.2052E-76 1.0000 0.6876E-76 0.6876E-76 O2,gas 0.3953E-18 1.0000 0.1325E-17 0.1325E-17 SO2,gas 0.9484E-47 1.0000 0.3179E-46 0.3179E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.75 -27.93 -9.312 0.38111E+05 -26.935 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40386E+04 -1.960 4 H2,gas 9.42 8.94 -0.48 -0.274 0.65427E+03 0.520 5 H2S,gas -6.90 -16.53 -9.63 -4.813 0.13134E+05 -8.627 6 S2,gas -6.24 -50.94 -44.70 -6.878 0.60989E+05 -43.704 7 CO,gas 5.11 -25.81 -30.92 -9.514 0.42186E+05 -29.922 8 SO3,gas 24.88 -52.29 -77.16 -19.291 0.10527E+06 -76.163 9 O2,gas 66.26 -17.88 -84.14 -56.091 0.11479E+06 -83.136 10 SO2,gas 4.15 -43.35 -47.50 -12.666 0.64800E+05 -46.498 11 HCl,gas 7.30 -15.38 -22.68 -11.341 0.30945E+05 -22.682 17 andradite 51.87 49.61 -2.26 -0.117 0.30825E+04 25 chrysotile 32.29 31.31 -0.98 -0.081 0.13332E+04 27 chlorite-Al-free 63.75 62.63 -1.12 -0.047 0.15229E+04 35 diopside 21.68 18.60 -3.08 -0.308 0.41964E+04 36 hedenbergite 19.24 14.69 -4.55 -0.455 0.62043E+04 42 fayalite 19.91 16.05 -3.86 -0.551 0.52614E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65618E+04 49 hematite 18.00 16.11 -1.89 -0.229 0.25745E+04 50 iron 24.46 21.47 -2.99 -0.629 0.40791E+04 59 magnesioferrite 36.36 32.55 -3.81 -0.311 0.51996E+04 62 monticellite 32.00 27.60 -4.39 -0.628 0.59936E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.53 -3.24 -0.811 0.44257E+04 69 pyrite -24.65 -29.47 -4.82 -1.135 0.65815E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.68 -0.61 -0.226 0.83660E+03 91 walstromite 14.76 11.17 -3.59 -0.718 0.49009E+04 92 wollastonite 13.43 11.17 -2.27 -0.453 0.30919E+04 93 pseudo-wollastonite 14.17 11.17 -3.01 -0.601 0.41028E+04 94 akaganeite 10.87 8.06 -2.81 -0.608 0.38383E+04 101 jennite 29.46 24.61 -4.84 -0.624 0.66049E+04 102 portlandite 22.80 20.16 -2.64 -0.528 0.36028E+04 103 tobermorite 11.34 7.80 -3.54 -0.966 0.48302E+04 106 ferrous-oxide 13.53 12.53 -1.01 -0.252 0.13752E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 17.4990000 g New total amount of reactant added: 18.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3744E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 18.4990000 Water: Moles liquid = 0.5535E+02 kg liquid = 0.9972E+00 Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 1.0000 Stoichiometric ionic strength = .3194105E-02 Osmotic coef. = 0.9571 True ionic strength = .6075168E-02 Chg. balance for total moles = -.3744E-13 Max. difference allowed = 0.1548E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.31256E-11 -11.5051 0.28343E-11 -11.5476 0.90679E+00 -0.0425 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.15507E-03 -3.8095 0.14025E-03 -3.8531 0.90442E+00 -0.0436 4 SO4-- 0.75441E-29 -29.1224 0.53522E-29 -29.2715 0.70945E+00 -0.1491 5 HCO3- 0.58852E-23 -23.2302 0.53239E-23 -23.2738 0.90463E+00 -0.0435 6 HS- 0.11323E-04 -4.9460 0.10241E-04 -4.9897 0.90443E+00 -0.0436 7 H4SiO4 0.10030E-08 -8.9987 0.10030E-08 -8.9987 0.10000E+01 0.0000 8 Ca++ 0.19214E-02 -2.7164 0.13606E-02 -2.8663 0.70811E+00 -0.1499 9 Mg++ 0.31071E-06 -6.5076 0.21982E-06 -6.6579 0.70747E+00 -0.1503 10 Fe++ 0.38689E-10 -10.4124 0.27377E-10 -10.5626 0.70761E+00 -0.1502 11 Na+ 0.23195E-03 -3.6346 0.20975E-03 -3.6783 0.90431E+00 -0.0437 12 HSiO3- 0.56487E-07 -7.2480 0.51088E-07 -7.2917 0.90442E+00 -0.0436 13 Ca(HSiO3)+ 0.78457E-09 -9.1054 0.70977E-09 -9.1489 0.90466E+00 -0.0435 14 Mg(HSiO3)+ 0.22541E-12 -12.6470 0.20392E-12 -12.6905 0.90466E+00 -0.0435 15 NaHSiO3,aq 0.72423E-09 -9.1401 0.72423E-09 -9.1401 0.10000E+01 0.0000 16 CH4,aq 0.13107E-04 -4.8825 0.13097E-04 -4.8828 0.99926E+00 -0.0003 17 C2H6,aq 0.41164E-19 -19.3855 0.41133E-19 -19.3858 0.99926E+00 -0.0003 26 CaCl+ 0.10739E-06 -6.9690 0.97151E-07 -7.0126 0.90466E+00 -0.0435 27 CaCl2,aq 0.60423E-11 -11.2188 0.60423E-11 -11.2188 0.10000E+01 0.0000 28 CaOH+ 0.77732E-04 -4.1094 0.70321E-04 -4.1529 0.90466E+00 -0.0435 30 HCl,aq 0.77963E-16 -16.1081 0.77963E-16 -16.1081 0.10000E+01 0.0000 35 FeCl+ 0.29284E-14 -14.5334 0.26492E-14 -14.5769 0.90466E+00 -0.0435 38 FeO,aq 0.13454E-07 -7.8711 0.13454E-07 -7.8711 0.10000E+01 0.0000 39 FeOH+ 0.51950E-08 -8.2844 0.46997E-08 -8.3279 0.90466E+00 -0.0435 40 HFeO2- 0.83394E-05 -5.0789 0.75423E-05 -5.1225 0.90442E+00 -0.0436 41 FeO+ 0.12721E-17 -17.8955 0.11508E-17 -17.9390 0.90466E+00 -0.0435 43 FeO2- 0.16796E-10 -10.7748 0.15191E-10 -10.8184 0.90442E+00 -0.0436 44 HFeO2,aq 0.17202E-12 -12.7644 0.17202E-12 -12.7644 0.10000E+01 0.0000 45 H2,aq 0.26882E-02 -2.5705 0.26862E-02 -2.5709 0.99926E+00 -0.0003 48 MgCl+ 0.24918E-10 -10.6035 0.22543E-10 -10.6470 0.90466E+00 -0.0435 49 MgOH+ 0.17780E-06 -6.7501 0.16085E-06 -6.7936 0.90466E+00 -0.0435 50 NaCl,aq 0.49025E-08 -8.3096 0.49025E-08 -8.3096 0.10000E+01 0.0000 51 NaOH,aq 0.46409E-06 -6.3334 0.46409E-06 -6.3334 0.10000E+01 0.0000 53 OH- 0.39786E-02 -2.4003 0.35979E-02 -2.4440 0.90430E+00 -0.0437 56 H2S,aq 0.28104E-09 -9.5512 0.28084E-09 -9.5515 0.99926E+00 -0.0003 Charge balance for all species = -.3745E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.3125577E-11 -.4754178E-02 -.4791138E+01 0.0000 2 H2O 0.1000000E+01 0.5551503E+02 0.9999553E+06 0.0000 3 Cl- 0.1550722E-03 0.1551845E-03 0.5500853E+01 7.6945 4 SO4-- 0.7544081E-29 -.6851589E-03 -.6580664E+02 -6.1763 5 HCO3- 0.5885173E-23 0.1310660E-04 0.7995966E+00 -11.7262 6 HS- 0.1132306E-04 0.6964823E-03 0.2303027E+02 6.5579 7 H4SiO4 0.1002998E-08 0.5899922E-07 0.5669801E-02 -8.9987 8 Ca++ 0.1921422E-02 0.1999263E-02 0.8011327E+02 20.2288 9 Mg++ 0.3107127E-06 0.4885407E-06 0.1187545E-01 16.4372 10 Fe++ 0.3868949E-10 0.8358082E-05 0.4666970E+00 12.5325 11 Na+ 0.2319453E-03 0.2324150E-03 0.5342296E+01 7.8693 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4645681E+00 -.4740901E-02 -.4598272E+00 0.0000000E+00 2 H2O 0.5546967E+02 0.5535999E+02 0.1096764E+00 0.0000000E+00 3 Cl- 0.1547512E-03 0.1547512E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4136278E-03 -.6832455E-03 0.1096873E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2439780E-03 0.6945372E-03 -.9385152E-03 0.0000000E+00 7 H4SiO4 0.1351708E+00 0.5883445E-07 0.1351707E+00 0.0000000E+00 8 Ca++ 0.1993679E-02 0.1993679E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2105913E+00 0.4871764E-06 0.2105908E+00 0.0000000E+00 10 Fe++ 0.1995874E-01 0.8334740E-05 0.1995040E-01 0.0000000E+00 11 Na+ 0.2317660E-03 0.2317660E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4857E-16 Mass of aqueous solution: 0.997371E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 18.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1446E-01 -1.840 0.8437 -0.074 4.054 0.3563 greenalite 0.2210E-02 -2.656 0.8215 -0.085 3.947 0.2647 lizardite 0.6538E-01 -1.185 18.12 1.258 87.05 6.960 magnetite 0.4387E-02 -2.358 1.016 0.007 4.881 0.1953 troilite-low 0.1584E-03 -3.800 0.1392E-01 -1.856 0.6689E-01 0.2879E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3270E-01 0.3270E-01 1.0000 -1.485 lizardite 0.9673E+00 0.9673E+00 1.0000 -0.014 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 20.810868 g Volume = 7.778924 cm3 Porosity: 7.3894% V(tot) - V(min): 0.62068E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 18.4990000 g log = 1.2671 Original solution: 999.9993000 g Original solution / Rock added: 54.06 (Water/Rock Ratio), log = 1.7329 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.4950 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9778E-02 0.9070 0.3099E-01 0.3417E-01 CO2,gas 0.2728E-27 1.0288 0.9810E-27 0.9535E-27 CH4,gas 0.2986E-02 1.0501 0.1096E-01 0.1044E-01 H2,gas 0.9872E+00 1.0023 0.3458E+01 0.3450E+01 H2S,gas 0.6825E-09 0.9762 0.2329E-08 0.2385E-08 S2,gas 0.5052E-44 1.0000 0.1766E-43 0.1766E-43 CO,gas 0.3018E-30 1.0000 0.1055E-29 0.1055E-29 SO3,gas 0.1637E-76 1.0000 0.5721E-76 0.5721E-76 O2,gas 0.3482E-18 1.0000 0.1217E-17 0.1217E-17 SO2,gas 0.7895E-47 1.0000 0.2759E-46 0.2759E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.48469E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.82 -28.01 -9.336 0.38211E+05 -27.008 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40386E+04 -1.960 4 H2,gas 9.42 8.96 -0.46 -0.264 0.62912E+03 0.539 5 H2S,gas -6.90 -16.54 -9.63 -4.816 0.13142E+05 -8.633 6 S2,gas -6.24 -50.99 -44.75 -6.885 0.61056E+05 -43.753 7 CO,gas 5.11 -25.86 -30.98 -9.531 0.42261E+05 -29.977 8 SO3,gas 24.88 -52.37 -77.24 -19.311 0.10538E+06 -76.243 9 O2,gas 66.26 -17.91 -84.17 -56.115 0.11484E+06 -83.173 10 SO2,gas 4.15 -43.41 -47.56 -12.682 0.64884E+05 -46.559 11 HCl,gas 7.30 -15.40 -22.70 -11.352 0.30974E+05 -22.703 17 andradite 51.87 49.80 -2.07 -0.108 0.28249E+04 25 chrysotile 32.29 31.31 -0.98 -0.081 0.13341E+04 27 chlorite-Al-free 63.75 62.63 -1.12 -0.047 0.15245E+04 35 diopside 21.68 18.67 -3.01 -0.301 0.41081E+04 36 hedenbergite 19.24 14.76 -4.48 -0.448 0.61077E+04 42 fayalite 19.91 16.07 -3.84 -0.549 0.52450E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65622E+04 49 hematite 18.00 16.11 -1.89 -0.229 0.25829E+04 50 iron 24.46 21.49 -2.97 -0.624 0.40456E+04 59 magnesioferrite 36.36 32.54 -3.82 -0.312 0.52080E+04 62 monticellite 32.00 27.67 -4.33 -0.618 0.59050E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.53 -3.24 -0.809 0.44173E+04 69 pyrite -24.65 -29.50 -4.85 -1.141 0.66150E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.68 -0.62 -0.227 0.84077E+03 91 walstromite 14.76 11.23 -3.53 -0.705 0.48123E+04 92 wollastonite 13.43 11.23 -2.20 -0.440 0.30033E+04 93 pseudo-wollastonite 14.17 11.23 -2.94 -0.588 0.40142E+04 94 akaganeite 10.87 8.05 -2.82 -0.609 0.38425E+04 101 jennite 29.46 24.72 -4.73 -0.610 0.64568E+04 102 portlandite 22.80 20.23 -2.58 -0.515 0.35138E+04 103 tobermorite 11.34 7.85 -3.49 -0.951 0.47564E+04 106 ferrous-oxide 13.53 12.53 -1.00 -0.250 0.13668E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 18.4990000 g New total amount of reactant added: 19.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3742E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 19.4990000 Water: Moles liquid = 0.5534E+02 kg liquid = 0.9971E+00 Moles total = 0.5547E+02 kg total = 0.9993E+00 Activity = 0.9999 Stoichiometric ionic strength = .3372043E-02 Osmotic coef. = 0.9562 True ionic strength = .6386370E-02 Chg. balance for total moles = -.3742E-13 Max. difference allowed = 0.1557E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.29801E-11 -11.5258 0.26976E-11 -11.5690 0.90520E+00 -0.0433 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.15600E-03 -3.8069 0.14082E-03 -3.8513 0.90272E+00 -0.0444 4 SO4-- 0.70611E-29 -29.1511 0.49730E-29 -29.3034 0.70429E+00 -0.1522 5 HCO3- 0.52846E-23 -23.2770 0.47717E-23 -23.3213 0.90294E+00 -0.0443 6 HS- 0.11762E-04 -4.9295 0.10618E-04 -4.9740 0.90274E+00 -0.0444 7 H4SiO4 0.10023E-08 -8.9990 0.10023E-08 -8.9990 0.10000E+01 0.0000 8 Ca++ 0.20213E-02 -2.6944 0.14208E-02 -2.8475 0.70290E+00 -0.1531 9 Mg++ 0.28357E-06 -6.5473 0.19913E-06 -6.7009 0.70223E+00 -0.1535 10 Fe++ 0.35781E-10 -10.4463 0.25132E-10 -10.5998 0.70238E+00 -0.1534 11 Na+ 0.23584E-03 -3.6274 0.21287E-03 -3.6719 0.90260E+00 -0.0445 12 HSiO3- 0.59421E-07 -7.2261 0.53640E-07 -7.2705 0.90272E+00 -0.0444 13 Ca(HSiO3)+ 0.86183E-09 -9.0646 0.77821E-09 -9.1089 0.90297E+00 -0.0443 14 Mg(HSiO3)+ 0.21480E-12 -12.6680 0.19396E-12 -12.7123 0.90297E+00 -0.0443 15 NaHSiO3,aq 0.77171E-09 -9.1125 0.77171E-09 -9.1125 0.10000E+01 0.0000 16 CH4,aq 0.13109E-04 -4.8824 0.13098E-04 -4.8828 0.99922E+00 -0.0003 17 C2H6,aq 0.39570E-19 -19.4026 0.39539E-19 -19.4030 0.99922E+00 -0.0003 26 CaCl+ 0.11281E-06 -6.9476 0.10186E-06 -6.9920 0.90297E+00 -0.0443 27 CaCl2,aq 0.63614E-11 -11.1964 0.63614E-11 -11.1964 0.10000E+01 0.0000 28 CaOH+ 0.85443E-04 -4.0683 0.77152E-04 -4.1127 0.90297E+00 -0.0443 30 HCl,aq 0.74507E-16 -16.1278 0.74507E-16 -16.1278 0.10000E+01 0.0000 35 FeCl+ 0.27043E-14 -14.5680 0.24419E-14 -14.6123 0.90297E+00 -0.0443 38 FeO,aq 0.13634E-07 -7.8654 0.13634E-07 -7.8654 0.10000E+01 0.0000 39 FeOH+ 0.50199E-08 -8.2993 0.45328E-08 -8.3436 0.90297E+00 -0.0443 40 HFeO2- 0.88954E-05 -5.0508 0.80300E-05 -5.0953 0.90272E+00 -0.0444 41 FeO+ 0.12050E-17 -17.9190 0.10881E-17 -17.9633 0.90297E+00 -0.0443 43 FeO2- 0.17564E-10 -10.7554 0.15855E-10 -10.7998 0.90272E+00 -0.0444 44 HFeO2,aq 0.17089E-12 -12.7673 0.17089E-12 -12.7673 0.10000E+01 0.0000 45 H2,aq 0.27974E-02 -2.5533 0.27952E-02 -2.5536 0.99922E+00 -0.0003 48 MgCl+ 0.22708E-10 -10.6438 0.20505E-10 -10.6881 0.90297E+00 -0.0443 49 MgOH+ 0.16955E-06 -6.7707 0.15310E-06 -6.8150 0.90297E+00 -0.0443 50 NaCl,aq 0.49958E-08 -8.3014 0.49958E-08 -8.3014 0.10000E+01 0.0000 51 NaOH,aq 0.49485E-06 -6.3055 0.49485E-06 -6.3055 0.10000E+01 0.0000 53 OH- 0.41881E-02 -2.3780 0.37801E-02 -2.4225 0.90260E+00 -0.0445 56 H2S,aq 0.27736E-09 -9.5570 0.27714E-09 -9.5573 0.99922E+00 -0.0003 Charge balance for all species = -.3750E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2980119E-11 -.5000278E-02 -.5039108E+01 0.0000 2 H2O 0.1000000E+01 0.5551535E+02 0.9999528E+06 0.0000 3 Cl- 0.1560000E-03 0.1561178E-03 0.5533888E+01 7.7177 4 SO4-- 0.7061083E-29 -.7124472E-03 -.6842698E+02 -6.1653 5 HCO3- 0.5284591E-23 0.1310860E-04 0.7997119E+00 -11.7523 6 HS- 0.1176206E-04 0.7242095E-03 0.2394692E+02 6.5951 7 H4SiO4 0.1002335E-08 0.6205715E-07 0.5963617E-02 -8.9990 8 Ca++ 0.2021317E-02 0.2106874E-02 0.8442468E+02 20.2906 9 Mg++ 0.2835731E-06 0.4531438E-06 0.1101493E-01 16.4372 10 Fe++ 0.3578082E-10 0.8914101E-05 0.4977397E+00 12.5383 11 Na+ 0.2358369E-03 0.2363375E-03 0.5432413E+01 7.8971 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.4896819E+00 -.4985553E-02 -.4846964E+00 0.0000000E+00 2 H2O 0.5546762E+02 0.5535187E+02 0.1157420E+00 0.0000000E+00 3 Cl- 0.1556581E-03 0.1556581E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4346086E-03 -.7103492E-03 0.1144958E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2571667E-03 0.7220769E-03 -.9792436E-03 0.0000000E+00 7 H4SiO4 0.1424777E+00 0.6187441E-07 0.1424777E+00 0.0000000E+00 8 Ca++ 0.2100669E-02 0.2100669E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2219752E+00 0.4518094E-06 0.2219748E+00 0.0000000E+00 10 Fe++ 0.2103765E-01 0.8887851E-05 0.2102876E-01 0.0000000E+00 11 Na+ 0.2356416E-03 0.2356416E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.997228E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 19.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1538E-01 -1.813 0.8972 -0.047 4.090 0.3789 greenalite 0.2375E-02 -2.624 0.8827 -0.054 4.024 0.2845 lizardite 0.6886E-01 -1.162 19.08 1.281 86.99 7.331 magnetite 0.4580E-02 -2.339 1.060 0.025 4.833 0.2039 troilite-low 0.1657E-03 -3.781 0.1457E-01 -1.837 0.6640E-01 0.3013E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3333E-01 0.3333E-01 1.0000 -1.477 lizardite 0.9667E+00 0.9667E+00 1.0000 -0.015 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 21.937546 g Volume = 8.201356 cm3 Porosity: 6.7985% V(tot) - V(min): 0.59824E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 19.4990000 g log = 1.2900 Original solution: 999.9993000 g Original solution / Rock added: 51.28 (Water/Rock Ratio), log = 1.7100 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.6347 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9440E-02 0.9033 0.3099E-01 0.3431E-01 CO2,gas 0.2234E-27 1.0304 0.8368E-27 0.8122E-27 CH4,gas 0.2865E-02 1.0524 0.1096E-01 0.1041E-01 H2,gas 0.9877E+00 1.0024 0.3599E+01 0.3590E+01 H2S,gas 0.6483E-09 0.9752 0.2298E-08 0.2356E-08 S2,gas 0.4369E-44 1.0000 0.1588E-43 0.1588E-43 CO,gas 0.2576E-30 1.0000 0.9363E-30 0.9363E-30 SO3,gas 0.1325E-76 1.0000 0.4815E-76 0.4815E-76 O2,gas 0.3092E-18 1.0000 0.1124E-17 0.1124E-17 SO2,gas 0.6649E-47 1.0000 0.2417E-46 0.2417E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.89 -28.08 -9.359 0.38306E+05 -27.077 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40385E+04 -1.960 4 H2,gas 9.42 8.97 -0.44 -0.254 0.60556E+03 0.556 5 H2S,gas -6.90 -16.54 -9.64 -4.819 0.13150E+05 -8.639 6 S2,gas -6.24 -51.04 -44.80 -6.892 0.61119E+05 -43.799 7 CO,gas 5.11 -25.92 -31.03 -9.547 0.42332E+05 -30.029 8 SO3,gas 24.88 -52.44 -77.32 -19.329 0.10548E+06 -76.317 9 O2,gas 66.26 -17.95 -84.21 -56.138 0.11488E+06 -83.207 10 SO2,gas 4.15 -43.47 -47.62 -12.698 0.64963E+05 -46.617 11 HCl,gas 7.30 -15.42 -22.72 -11.362 0.31001E+05 -22.723 17 andradite 51.87 49.98 -1.89 -0.098 0.25813E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13348E+04 27 chlorite-Al-free 63.75 62.63 -1.12 -0.047 0.15261E+04 35 diopside 21.68 18.73 -2.95 -0.295 0.40247E+04 36 hedenbergite 19.24 14.83 -4.41 -0.441 0.60164E+04 42 fayalite 19.91 16.08 -3.83 -0.548 0.52297E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65626E+04 49 hematite 18.00 16.10 -1.90 -0.230 0.25907E+04 50 iron 24.46 21.51 -2.94 -0.619 0.40142E+04 59 magnesioferrite 36.36 32.54 -3.82 -0.312 0.52158E+04 62 monticellite 32.00 27.73 -4.27 -0.610 0.58212E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.54 -3.23 -0.808 0.44095E+04 69 pyrite -24.65 -29.52 -4.87 -1.146 0.66465E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.68 -0.62 -0.228 0.84467E+03 91 walstromite 14.76 11.29 -3.47 -0.693 0.47285E+04 92 wollastonite 13.43 11.29 -2.14 -0.428 0.29194E+04 93 pseudo-wollastonite 14.17 11.29 -2.88 -0.576 0.39304E+04 94 akaganeite 10.87 8.05 -2.82 -0.610 0.38465E+04 101 jennite 29.46 24.83 -4.63 -0.596 0.63168E+04 102 portlandite 22.80 20.29 -2.51 -0.503 0.34296E+04 103 tobermorite 11.34 7.90 -3.44 -0.937 0.46866E+04 106 ferrous-oxide 13.53 12.54 -1.00 -0.249 0.13589E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 19.4990000 g New total amount of reactant added: 20.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3751E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 20.4990000 Water: Moles liquid = 0.5534E+02 kg liquid = 0.9969E+00 Moles total = 0.5547E+02 kg total = 0.9992E+00 Activity = 0.9999 Stoichiometric ionic strength = .3551019E-02 Osmotic coef. = 0.9553 True ionic strength = .6697072E-02 Chg. balance for total moles = -.3751E-13 Max. difference allowed = 0.1566E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.28484E-11 -11.5454 0.25740E-11 -11.5894 0.90366E+00 -0.0440 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.15693E-03 -3.8043 0.14140E-03 -3.8495 0.90107E+00 -0.0452 4 SO4-- 0.66434E-29 -29.1776 0.46459E-29 -29.3329 0.69932E+00 -0.1553 5 HCO3- 0.47789E-23 -23.3207 0.43072E-23 -23.3658 0.90131E+00 -0.0451 6 HS- 0.12197E-04 -4.9138 0.10990E-04 -4.9590 0.90109E+00 -0.0452 7 H4SiO4 0.10017E-08 -8.9993 0.10017E-08 -8.9993 0.10000E+01 0.0000 8 Ca++ 0.21209E-02 -2.6735 0.14802E-02 -2.8297 0.69789E+00 -0.1562 9 Mg++ 0.26004E-06 -6.5850 0.18130E-06 -6.7416 0.69720E+00 -0.1566 10 Fe++ 0.33222E-10 -10.4786 0.23168E-10 -10.6351 0.69735E+00 -0.1565 11 Na+ 0.23973E-03 -3.6203 0.21598E-03 -3.6656 0.90095E+00 -0.0453 12 HSiO3- 0.62350E-07 -7.2052 0.56181E-07 -7.2504 0.90107E+00 -0.0452 13 Ca(HSiO3)+ 0.94210E-09 -9.0259 0.84914E-09 -9.0710 0.90133E+00 -0.0451 14 Mg(HSiO3)+ 0.20520E-12 -12.6878 0.18495E-12 -12.7329 0.90133E+00 -0.0451 15 NaHSiO3,aq 0.82010E-09 -9.0861 0.82010E-09 -9.0861 0.10000E+01 0.0000 16 CH4,aq 0.13111E-04 -4.8824 0.13100E-04 -4.8827 0.99918E+00 -0.0004 17 C2H6,aq 0.38129E-19 -19.4187 0.38098E-19 -19.4191 0.99918E+00 -0.0004 26 CaCl+ 0.11822E-06 -6.9273 0.10656E-06 -6.9724 0.90133E+00 -0.0451 27 CaCl2,aq 0.66820E-11 -11.1751 0.66820E-11 -11.1751 0.10000E+01 0.0000 28 CaOH+ 0.93459E-04 -4.0294 0.84238E-04 -4.0745 0.90133E+00 -0.0451 30 HCl,aq 0.71385E-16 -16.1464 0.71385E-16 -16.1464 0.10000E+01 0.0000 35 FeCl+ 0.25077E-14 -14.6007 0.22603E-14 -14.6458 0.90133E+00 -0.0451 38 FeO,aq 0.13804E-07 -7.8600 0.13804E-07 -7.8600 0.10000E+01 0.0000 39 FeOH+ 0.48587E-08 -8.3135 0.43793E-08 -8.3586 0.90133E+00 -0.0451 40 HFeO2- 0.94567E-05 -5.0243 0.85212E-05 -5.0695 0.90107E+00 -0.0452 41 FeO+ 0.11447E-17 -17.9413 0.10318E-17 -17.9864 0.90133E+00 -0.0451 43 FeO2- 0.18326E-10 -10.7369 0.16513E-10 -10.7822 0.90107E+00 -0.0452 44 HFeO2,aq 0.16983E-12 -12.7700 0.16983E-12 -12.7700 0.10000E+01 0.0000 45 H2,aq 0.29039E-02 -2.5370 0.29016E-02 -2.5374 0.99918E+00 -0.0004 48 MgCl+ 0.20797E-10 -10.6820 0.18745E-10 -10.7271 0.90133E+00 -0.0451 49 MgOH+ 0.16207E-06 -6.7903 0.14608E-06 -6.8354 0.90133E+00 -0.0451 50 NaCl,aq 0.50898E-08 -8.2933 0.50898E-08 -8.2933 0.10000E+01 0.0000 51 NaOH,aq 0.52621E-06 -6.2788 0.52621E-06 -6.2788 0.10000E+01 0.0000 53 OH- 0.43972E-02 -2.3568 0.39617E-02 -2.4021 0.90095E+00 -0.0453 56 H2S,aq 0.27393E-09 -9.5624 0.27371E-09 -9.5627 0.99918E+00 -0.0004 Charge balance for all species = -.3752E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2848378E-11 -.5245830E-02 -.5286523E+01 0.0000 2 H2O 0.1000000E+01 0.5551568E+02 0.9999503E+06 0.0000 3 Cl- 0.1569280E-03 0.1570514E-03 0.5566933E+01 7.7399 4 SO4-- 0.6643380E-29 -.7390972E-03 -.7098599E+02 -6.1541 5 HCO3- 0.4778890E-23 0.1311060E-04 0.7998272E+00 -11.7764 6 HS- 0.1219666E-04 0.7512941E-03 0.2484229E+02 6.6304 7 H4SiO4 0.1001701E-08 0.6511361E-07 0.6257286E-02 -8.9993 8 Ca++ 0.2120939E-02 0.2214518E-02 0.8873734E+02 20.3491 9 Mg++ 0.2600412E-06 0.4221334E-06 0.1026105E-01 16.4372 10 Fe++ 0.3322240E-10 0.9475402E-05 0.5290768E+00 12.5437 11 Na+ 0.2397291E-03 0.2402613E-03 0.5522557E+01 7.9238 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5147958E+00 -.5229584E-02 -.5095662E+00 0.0000000E+00 2 H2O 0.5546557E+02 0.5534375E+02 0.1218153E+00 0.0000000E+00 3 Cl- 0.1565650E-03 0.1565650E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4555893E-03 -.7368083E-03 0.1192398E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2703554E-03 0.7489674E-03 -.1019323E-02 0.0000000E+00 7 H4SiO4 0.1497846E+00 0.6491196E-07 0.1497846E+00 0.0000000E+00 8 Ca++ 0.2207659E-02 0.2207659E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2333592E+00 0.4208261E-06 0.2333587E+00 0.0000000E+00 10 Fe++ 0.2211655E-01 0.9446057E-05 0.2210711E-01 0.0000000E+00 11 Na+ 0.2395172E-03 0.2395172E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1041E-15 Mass of aqueous solution: 0.997084E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 20.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1631E-01 -1.788 0.9512 -0.022 4.124 0.4017 greenalite 0.2542E-02 -2.595 0.9448 -0.025 4.097 0.3045 lizardite 0.7235E-01 -1.141 20.05 1.302 86.93 7.702 magnetite 0.4770E-02 -2.322 1.104 0.043 4.787 0.2123 troilite-low 0.1731E-03 -3.762 0.1521E-01 -1.818 0.6596E-01 0.3147E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3394E-01 0.3394E-01 1.0000 -1.469 lizardite 0.9661E+00 0.9661E+00 1.0000 -0.015 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 23.064322 g Volume = 8.623898 cm3 Porosity: 6.2579% V(tot) - V(min): 0.57570E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 20.4990000 g log = 1.3117 Original solution: 999.9993000 g Original solution / Rock added: 48.78 (Water/Rock Ratio), log = 1.6883 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.7712 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.9134E-02 0.8998 0.3099E-01 0.3445E-01 CO2,gas 0.1852E-27 1.0318 0.7208E-27 0.6985E-27 CH4,gas 0.2756E-02 1.0547 0.1096E-01 0.1039E-01 H2,gas 0.9881E+00 1.0025 0.3736E+01 0.3726E+01 H2S,gas 0.6177E-09 0.9743 0.2270E-08 0.2329E-08 S2,gas 0.3812E-44 1.0000 0.1437E-43 0.1437E-43 CO,gas 0.2220E-30 1.0000 0.8372E-30 0.8372E-30 SO3,gas 0.1086E-76 1.0000 0.4096E-76 0.4096E-76 O2,gas 0.2766E-18 1.0000 0.1043E-17 0.1043E-17 SO2,gas 0.5658E-47 1.0000 0.2134E-46 0.2134E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -34.96 -28.14 -9.381 0.38394E+05 -27.142 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40384E+04 -1.960 4 H2,gas 9.42 8.99 -0.43 -0.244 0.58343E+03 0.572 5 H2S,gas -6.90 -16.55 -9.64 -4.822 0.13157E+05 -8.644 6 S2,gas -6.24 -51.08 -44.84 -6.899 0.61178E+05 -43.842 7 CO,gas 5.11 -25.96 -31.08 -9.562 0.42398E+05 -30.077 8 SO3,gas 24.88 -52.51 -77.39 -19.347 0.10558E+06 -76.388 9 O2,gas 66.26 -17.98 -84.24 -56.160 0.11493E+06 -83.240 10 SO2,gas 4.15 -43.52 -47.67 -12.712 0.65037E+05 -46.671 11 HCl,gas 7.30 -15.44 -22.74 -11.371 0.31026E+05 -22.742 17 andradite 51.87 50.15 -1.72 -0.089 0.23503E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13356E+04 27 chlorite-Al-free 63.75 62.63 -1.12 -0.047 0.15276E+04 35 diopside 21.68 18.79 -2.89 -0.289 0.39456E+04 36 hedenbergite 19.24 14.89 -4.35 -0.435 0.59299E+04 42 fayalite 19.91 16.09 -3.82 -0.546 0.52153E+04 44 forsterite 28.69 23.88 -4.81 -0.687 0.65629E+04 49 hematite 18.00 16.10 -1.90 -0.231 0.25981E+04 50 iron 24.46 21.53 -2.92 -0.615 0.39847E+04 59 magnesioferrite 36.36 32.53 -3.83 -0.313 0.52232E+04 62 monticellite 32.00 27.79 -4.21 -0.601 0.57417E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.54 -3.23 -0.807 0.44021E+04 69 pyrite -24.65 -29.54 -4.89 -1.151 0.66760E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.69 -0.62 -0.229 0.84834E+03 91 walstromite 14.76 11.35 -3.41 -0.682 0.46490E+04 92 wollastonite 13.43 11.35 -2.08 -0.416 0.28400E+04 93 pseudo-wollastonite 14.17 11.35 -2.82 -0.565 0.38509E+04 94 akaganeite 10.87 8.05 -2.82 -0.610 0.38502E+04 101 jennite 29.46 24.92 -4.53 -0.584 0.61841E+04 102 portlandite 22.80 20.35 -2.46 -0.491 0.33497E+04 103 tobermorite 11.34 7.95 -3.39 -0.924 0.46205E+04 106 ferrous-oxide 13.53 12.54 -0.99 -0.248 0.13516E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 20.4990000 g New total amount of reactant added: 21.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3749E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 21.4990000 Water: Moles liquid = 0.5533E+02 kg liquid = 0.9968E+00 Moles total = 0.5546E+02 kg total = 0.9992E+00 Activity = 0.9999 Stoichiometric ionic strength = .3730987E-02 Osmotic coef. = 0.9544 True ionic strength = .7007284E-02 Chg. balance for total moles = -.3749E-13 Max. difference allowed = 0.1575E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.27285E-11 -11.5641 0.24616E-11 -11.6088 0.90217E+00 -0.0447 2 H2O 0.99995E+00 0.0000 0.99995E+00 0.0000 3 Cl- 0.15786E-03 -3.8017 0.14199E-03 -3.8477 0.89948E+00 -0.0460 4 SO4-- 0.62792E-29 -29.2021 0.43612E-29 -29.3604 0.69454E+00 -0.1583 5 HCO3- 0.43489E-23 -23.3616 0.39128E-23 -23.4075 0.89972E+00 -0.0459 6 HS- 0.12627E-04 -4.8987 0.11358E-04 -4.9447 0.89950E+00 -0.0460 7 H4SiO4 0.10011E-08 -8.9995 0.10011E-08 -8.9995 0.10000E+01 0.0000 8 Ca++ 0.22203E-02 -2.6536 0.15388E-02 -2.8128 0.69306E+00 -0.1592 9 Mg++ 0.23949E-06 -6.6207 0.16581E-06 -6.7804 0.69235E+00 -0.1597 10 Fe++ 0.30958E-10 -10.5092 0.21439E-10 -10.6688 0.69251E+00 -0.1596 11 Na+ 0.24362E-03 -3.6133 0.21910E-03 -3.6594 0.89935E+00 -0.0461 12 HSiO3- 0.65273E-07 -7.1853 0.58711E-07 -7.2313 0.89948E+00 -0.0460 13 Ca(HSiO3)+ 0.10253E-08 -8.9891 0.92252E-09 -9.0350 0.89975E+00 -0.0459 14 Mg(HSiO3)+ 0.19647E-12 -12.7067 0.17677E-12 -12.7526 0.89975E+00 -0.0459 15 NaHSiO3,aq 0.86941E-09 -9.0608 0.86941E-09 -9.0608 0.10000E+01 0.0000 16 CH4,aq 0.13113E-04 -4.8823 0.13101E-04 -4.8827 0.99913E+00 -0.0004 17 C2H6,aq 0.36820E-19 -19.4339 0.36788E-19 -19.4343 0.99913E+00 -0.0004 26 CaCl+ 0.12363E-06 -6.9079 0.11124E-06 -6.9537 0.89975E+00 -0.0459 27 CaCl2,aq 0.70042E-11 -11.1546 0.70042E-11 -11.1546 0.10000E+01 0.0000 28 CaOH+ 0.10178E-03 -3.9924 0.91572E-04 -4.0382 0.89975E+00 -0.0459 30 HCl,aq 0.68550E-16 -16.1640 0.68550E-16 -16.1640 0.10000E+01 0.0000 35 FeCl+ 0.23342E-14 -14.6319 0.21002E-14 -14.6777 0.89975E+00 -0.0459 38 FeO,aq 0.13967E-07 -7.8549 0.13967E-07 -7.8549 0.10000E+01 0.0000 39 FeOH+ 0.47096E-08 -8.3270 0.42375E-08 -8.3729 0.89975E+00 -0.0459 40 HFeO2- 0.10023E-04 -4.9990 0.90154E-05 -5.0450 0.89948E+00 -0.0460 41 FeO+ 0.10902E-17 -17.9625 0.98093E-18 -18.0084 0.89975E+00 -0.0459 43 FeO2- 0.19085E-10 -10.7193 0.17167E-10 -10.7653 0.89948E+00 -0.0460 44 HFeO2,aq 0.16883E-12 -12.7725 0.16883E-12 -12.7725 0.10000E+01 0.0000 45 H2,aq 0.30081E-02 -2.5217 0.30055E-02 -2.5221 0.99913E+00 -0.0004 48 MgCl+ 0.19133E-10 -10.7182 0.17215E-10 -10.7641 0.89975E+00 -0.0459 49 MgOH+ 0.15527E-06 -6.8089 0.13970E-06 -6.8548 0.89975E+00 -0.0459 50 NaCl,aq 0.51846E-08 -8.2853 0.51846E-08 -8.2853 0.10000E+01 0.0000 51 NaOH,aq 0.55818E-06 -6.2532 0.55818E-06 -6.2532 0.10000E+01 0.0000 53 OH- 0.46062E-02 -2.3367 0.41426E-02 -2.3827 0.89936E+00 -0.0461 56 H2S,aq 0.27075E-09 -9.5674 0.27051E-09 -9.5678 0.99913E+00 -0.0004 Charge balance for all species = -.3766E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2728482E-11 -.5490863E-02 -.5533411E+01 0.0000 2 H2O 0.1000000E+01 0.5551600E+02 0.9999477E+06 0.0000 3 Cl- 0.1578564E-03 0.1579852E-03 0.5599988E+01 7.7610 4 SO4-- 0.6279248E-29 -.7651401E-03 -.7348664E+02 -6.1428 5 HCO3- 0.4348925E-23 0.1311261E-04 0.7999427E+00 -11.7987 6 HS- 0.1262715E-04 0.7777675E-03 0.2571745E+02 6.6641 7 H4SiO4 0.1001093E-08 0.6816870E-07 0.6550819E-02 -8.9995 8 Ca++ 0.2220294E-02 0.2322195E-02 0.9305126E+02 20.4048 9 Mg++ 0.2394924E-06 0.3947784E-06 0.9596033E-02 16.4372 10 Fe++ 0.3095795E-10 0.1004168E-04 0.5606911E+00 12.5488 11 Na+ 0.2436220E-03 0.2441862E-03 0.5612727E+01 7.9494 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5399096E+00 -.5473022E-02 -.5344366E+00 0.0000000E+00 2 H2O 0.5546352E+02 0.5533562E+02 0.1278960E+00 0.0000000E+00 3 Cl- 0.1574719E-03 0.1574719E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4765701E-03 -.7626541E-03 0.1239224E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2835441E-03 0.7752404E-03 -.1058785E-02 0.0000000E+00 7 H4SiO4 0.1570916E+00 0.6794721E-07 0.1570915E+00 0.0000000E+00 8 Ca++ 0.2314649E-02 0.2314649E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2447431E+00 0.3934957E-06 0.2447427E+00 0.0000000E+00 10 Fe++ 0.2319546E-01 0.1000905E-04 0.2318545E-01 0.0000000E+00 11 Na+ 0.2433928E-03 0.2433928E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.996940E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 21.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1724E-01 -1.763 1.006 0.002 4.157 0.4247 greenalite 0.2711E-02 -2.567 1.008 0.003 4.166 0.3248 lizardite 0.7583E-01 -1.120 21.01 1.323 86.87 8.073 magnetite 0.4957E-02 -2.305 1.148 0.060 4.744 0.2207 troilite-low 0.1804E-03 -3.744 0.1586E-01 -1.800 0.6557E-01 0.3281E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3452E-01 0.3452E-01 1.0000 -1.462 lizardite 0.9655E+00 0.9655E+00 1.0000 -0.015 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 24.191190 g Volume = 9.046544 cm3 Porosity: 5.7612% V(tot) - V(min): 0.55306E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 21.4990000 g log = 1.3324 Original solution: 999.9993000 g Original solution / Rock added: 46.51 (Water/Rock Ratio), log = 1.6676 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 3.9044 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8856E-02 0.8963 0.3099E-01 0.3458E-01 CO2,gas 0.1552E-27 1.0333 0.6262E-27 0.6060E-27 CH4,gas 0.2657E-02 1.0569 0.1096E-01 0.1037E-01 H2,gas 0.9885E+00 1.0026 0.3869E+01 0.3859E+01 H2S,gas 0.5902E-09 0.9734 0.2243E-08 0.2304E-08 S2,gas 0.3352E-44 1.0000 0.1309E-43 0.1309E-43 CO,gas 0.1929E-30 1.0000 0.7533E-30 0.7533E-30 SO3,gas 0.9006E-77 1.0000 0.3516E-76 0.3516E-76 O2,gas 0.2490E-18 1.0000 0.9722E-18 0.9722E-18 SO2,gas 0.4860E-47 1.0000 0.1898E-46 0.1898E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.02 -28.20 -9.401 0.38477E+05 -27.203 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40384E+04 -1.960 4 H2,gas 9.42 9.01 -0.41 -0.236 0.56257E+03 0.588 5 H2S,gas -6.90 -16.55 -9.65 -4.825 0.13164E+05 -8.649 6 S2,gas -6.24 -51.12 -44.88 -6.905 0.61233E+05 -43.883 7 CO,gas 5.11 -26.01 -31.12 -9.576 0.42461E+05 -30.123 8 SO3,gas 24.88 -52.58 -77.45 -19.363 0.10567E+06 -76.454 9 O2,gas 66.26 -18.01 -84.27 -56.180 0.11497E+06 -83.270 10 SO2,gas 4.15 -43.57 -47.72 -12.726 0.65106E+05 -46.722 11 HCl,gas 7.30 -15.46 -22.76 -11.380 0.31050E+05 -22.759 17 andradite 51.87 50.31 -1.56 -0.081 0.21305E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13363E+04 27 chlorite-Al-free 63.75 62.63 -1.12 -0.047 0.15290E+04 35 diopside 21.68 18.84 -2.84 -0.284 0.38704E+04 36 hedenbergite 19.24 14.95 -4.29 -0.429 0.58477E+04 42 fayalite 19.91 16.10 -3.81 -0.545 0.52018E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65633E+04 49 hematite 18.00 16.09 -1.91 -0.231 0.26050E+04 50 iron 24.46 21.55 -2.90 -0.611 0.39568E+04 59 magnesioferrite 36.36 32.53 -3.83 -0.313 0.52301E+04 62 monticellite 32.00 27.84 -4.15 -0.593 0.56661E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.55 -3.22 -0.805 0.43952E+04 69 pyrite -24.65 -29.56 -4.91 -1.156 0.67038E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.69 -0.62 -0.230 0.85180E+03 91 walstromite 14.76 11.41 -3.35 -0.670 0.45734E+04 92 wollastonite 13.43 11.41 -2.03 -0.405 0.27644E+04 93 pseudo-wollastonite 14.17 11.41 -2.77 -0.553 0.37753E+04 94 akaganeite 10.87 8.05 -2.82 -0.611 0.38536E+04 101 jennite 29.46 25.02 -4.44 -0.572 0.60579E+04 102 portlandite 22.80 20.40 -2.40 -0.480 0.32738E+04 103 tobermorite 11.34 8.00 -3.34 -0.912 0.45576E+04 106 ferrous-oxide 13.53 12.55 -0.99 -0.246 0.13446E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 21.4990000 g New total amount of reactant added: 22.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3758E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 22.4990000 Water: Moles liquid = 0.5532E+02 kg liquid = 0.9966E+00 Moles total = 0.5546E+02 kg total = 0.9992E+00 Activity = 0.9999 Stoichiometric ionic strength = .3911900E-02 Osmotic coef. = 0.9536 True ionic strength = .7317014E-02 Chg. balance for total moles = -.3758E-13 Max. difference allowed = 0.1584E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.26189E-11 -11.5819 0.23589E-11 -11.6273 0.90073E+00 -0.0454 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.15879E-03 -3.7992 0.14258E-03 -3.8459 0.89793E+00 -0.0468 4 SO4-- 0.59595E-29 -29.2248 0.41116E-29 -29.3860 0.68992E+00 -0.1612 5 HCO3- 0.39801E-23 -23.4001 0.35749E-23 -23.4467 0.89818E+00 -0.0466 6 HS- 0.13054E-04 -4.8843 0.11722E-04 -4.9310 0.89795E+00 -0.0467 7 H4SiO4 0.10005E-08 -8.9998 0.10005E-08 -8.9998 0.10000E+01 0.0000 8 Ca++ 0.23194E-02 -2.6346 0.15967E-02 -2.7968 0.68840E+00 -0.1622 9 Mg++ 0.22143E-06 -6.6548 0.15227E-06 -6.8174 0.68766E+00 -0.1626 10 Fe++ 0.28942E-10 -10.5385 0.19907E-10 -10.7010 0.68783E+00 -0.1625 11 Na+ 0.24752E-03 -3.6064 0.22222E-03 -3.6532 0.89780E+00 -0.0468 12 HSiO3- 0.68191E-07 -7.1663 0.61231E-07 -7.2130 0.89793E+00 -0.0468 13 Ca(HSiO3)+ 0.11114E-08 -8.9541 0.99828E-09 -9.0007 0.89821E+00 -0.0466 14 Mg(HSiO3)+ 0.18849E-12 -12.7247 0.16930E-12 -12.7713 0.89821E+00 -0.0466 15 NaHSiO3,aq 0.91962E-09 -9.0364 0.91962E-09 -9.0364 0.10000E+01 0.0000 16 CH4,aq 0.13115E-04 -4.8822 0.13103E-04 -4.8826 0.99909E+00 -0.0004 17 C2H6,aq 0.35625E-19 -19.4482 0.35593E-19 -19.4486 0.99909E+00 -0.0004 26 CaCl+ 0.12903E-06 -6.8893 0.11590E-06 -6.9359 0.89821E+00 -0.0466 27 CaCl2,aq 0.73281E-11 -11.1350 0.73281E-11 -11.1350 0.10000E+01 0.0000 28 CaOH+ 0.11039E-03 -3.9571 0.99150E-04 -4.0037 0.89821E+00 -0.0466 30 HCl,aq 0.65964E-16 -16.1807 0.65964E-16 -16.1807 0.10000E+01 0.0000 35 FeCl+ 0.21803E-14 -14.6615 0.19583E-14 -14.7081 0.89821E+00 -0.0466 38 FeO,aq 0.14123E-07 -7.8501 0.14123E-07 -7.8501 0.10000E+01 0.0000 39 FeOH+ 0.45713E-08 -8.3400 0.41060E-08 -8.3866 0.89821E+00 -0.0466 40 HFeO2- 0.10594E-04 -4.9749 0.95126E-05 -5.0217 0.89793E+00 -0.0468 41 FeO+ 0.10408E-17 -17.9826 0.93483E-18 -18.0293 0.89821E+00 -0.0466 43 FeO2- 0.19840E-10 -10.7025 0.17815E-10 -10.7492 0.89793E+00 -0.0468 44 HFeO2,aq 0.16790E-12 -12.7749 0.16790E-12 -12.7749 0.10000E+01 0.0000 45 H2,aq 0.31100E-02 -2.5072 0.31071E-02 -2.5076 0.99909E+00 -0.0004 48 MgCl+ 0.17674E-10 -10.7527 0.15875E-10 -10.7993 0.89821E+00 -0.0466 49 MgOH+ 0.14905E-06 -6.8267 0.13388E-06 -6.8733 0.89821E+00 -0.0466 50 NaCl,aq 0.52802E-08 -8.2773 0.52802E-08 -8.2773 0.10000E+01 0.0000 51 NaOH,aq 0.59076E-06 -6.2286 0.59076E-06 -6.2286 0.10000E+01 0.0000 53 OH- 0.48149E-02 -2.3174 0.43229E-02 -2.3642 0.89781E+00 -0.0468 56 H2S,aq 0.26777E-09 -9.5722 0.26753E-09 -9.5726 0.99909E+00 -0.0004 Charge balance for all species = -.3792E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2618886E-11 -.5735405E-02 -.5779798E+01 0.0000 2 H2O 0.1000000E+01 0.5551632E+02 0.9999450E+06 0.0000 3 Cl- 0.1587850E-03 0.1589194E-03 0.5633053E+01 7.7813 4 SO4-- 0.5959545E-29 -.7906045E-03 -.7593169E+02 -6.1314 5 HCO3- 0.3980144E-23 0.1311461E-04 0.8000582E+00 -11.8194 6 HS- 0.1305378E-04 0.8036586E-03 0.2657333E+02 6.6963 7 H4SiO4 0.1000510E-08 0.7122253E-07 0.6844226E-02 -8.9998 8 Ca++ 0.2319388E-02 0.2429905E-02 0.9736643E+02 20.4578 9 Mg++ 0.2214327E-06 0.3704974E-06 0.9005748E-02 16.4372 10 Fe++ 0.2894226E-10 0.1061265E-04 0.5925671E+00 12.5536 11 Na+ 0.2475154E-03 0.2481124E-03 0.5702924E+01 7.9741 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5650235E+00 -.5715896E-02 -.5593076E+00 0.0000000E+00 2 H2O 0.5546146E+02 0.5532748E+02 0.1339836E+00 0.0000000E+00 3 Cl- 0.1583788E-03 0.1583788E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.4975509E-03 -.7879153E-03 0.1285466E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.2967328E-03 0.8009249E-03 -.1097658E-02 0.0000000E+00 7 H4SiO4 0.1643985E+00 0.7098027E-07 0.1643984E+00 0.0000000E+00 8 Ca++ 0.2421639E-02 0.2421639E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2561270E+00 0.3692371E-06 0.2561266E+00 0.0000000E+00 10 Fe++ 0.2427437E-01 0.1057655E-04 0.2426380E-01 0.0000000E+00 11 Na+ 0.2472684E-03 0.2472684E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-16 Mass of aqueous solution: 0.996796E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 22.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1818E-01 -1.740 1.060 0.025 4.188 0.4478 greenalite 0.2883E-02 -2.540 1.072 0.030 4.234 0.3454 lizardite 0.7932E-01 -1.101 21.98 1.342 86.81 8.444 magnetite 0.5142E-02 -2.289 1.190 0.076 4.702 0.2289 troilite-low 0.1878E-03 -3.726 0.1651E-01 -1.782 0.6521E-01 0.3415E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3508E-01 0.3508E-01 1.0000 -1.455 lizardite 0.9649E+00 0.9649E+00 1.0000 -0.016 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 25.318147 g Volume = 9.469290 cm3 Porosity: 5.3033% V(tot) - V(min): 0.53031E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 22.4990000 g log = 1.3522 Original solution: 999.9993000 g Original solution / Rock added: 44.45 (Water/Rock Ratio), log = 1.6478 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.0347 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8602E-02 0.8930 0.3099E-01 0.3471E-01 CO2,gas 0.1313E-27 1.0348 0.5482E-27 0.5298E-27 CH4,gas 0.2566E-02 1.0591 0.1096E-01 0.1035E-01 H2,gas 0.9888E+00 1.0027 0.4000E+01 0.3990E+01 H2S,gas 0.5653E-09 0.9726 0.2218E-08 0.2281E-08 S2,gas 0.2968E-44 1.0000 0.1198E-43 0.1198E-43 CO,gas 0.1690E-30 1.0000 0.6819E-30 0.6819E-30 SO3,gas 0.7545E-77 1.0000 0.3044E-76 0.3044E-76 O2,gas 0.2255E-18 1.0000 0.9096E-18 0.9096E-18 SO2,gas 0.4210E-47 1.0000 0.1698E-46 0.1698E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.07 -28.26 -9.420 0.38556E+05 -27.261 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40383E+04 -1.960 4 H2,gas 9.42 9.02 -0.40 -0.227 0.54287E+03 0.602 5 H2S,gas -6.90 -16.56 -9.65 -4.827 0.13171E+05 -8.654 6 S2,gas -6.24 -51.16 -44.92 -6.911 0.61286E+05 -43.922 7 CO,gas 5.11 -26.05 -31.17 -9.590 0.42520E+05 -30.166 8 SO3,gas 24.88 -52.64 -77.52 -19.379 0.10575E+06 -76.517 9 O2,gas 66.26 -18.04 -84.30 -56.199 0.11501E+06 -83.299 10 SO2,gas 4.15 -43.62 -47.77 -12.739 0.65172E+05 -46.770 11 HCl,gas 7.30 -15.47 -22.78 -11.388 0.31073E+05 -22.776 17 andradite 51.87 50.46 -1.41 -0.073 0.19211E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13370E+04 27 chlorite-Al-free 63.75 62.62 -1.12 -0.047 0.15304E+04 35 diopside 21.68 18.90 -2.78 -0.278 0.37987E+04 36 hedenbergite 19.24 15.01 -4.23 -0.423 0.57695E+04 42 fayalite 19.91 16.11 -3.80 -0.543 0.51890E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65636E+04 49 hematite 18.00 16.09 -1.91 -0.232 0.26116E+04 50 iron 24.46 21.57 -2.88 -0.607 0.39306E+04 59 magnesioferrite 36.36 32.52 -3.84 -0.313 0.52367E+04 62 monticellite 32.00 27.90 -4.10 -0.586 0.55941E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.55 -3.22 -0.804 0.43886E+04 69 pyrite -24.65 -29.58 -4.93 -1.161 0.67300E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.69 -0.63 -0.231 0.85506E+03 91 walstromite 14.76 11.46 -3.30 -0.660 0.45014E+04 92 wollastonite 13.43 11.46 -1.97 -0.395 0.26924E+04 93 pseudo-wollastonite 14.17 11.46 -2.71 -0.543 0.37033E+04 94 akaganeite 10.87 8.04 -2.83 -0.611 0.38569E+04 101 jennite 29.46 25.10 -4.35 -0.561 0.59376E+04 102 portlandite 22.80 20.46 -2.35 -0.469 0.32015E+04 103 tobermorite 11.34 8.04 -3.30 -0.900 0.44977E+04 106 ferrous-oxide 13.53 12.55 -0.98 -0.245 0.13380E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 22.4990000 g New total amount of reactant added: 23.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3756E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 23.4990000 Water: Moles liquid = 0.5531E+02 kg liquid = 0.9964E+00 Moles total = 0.5546E+02 kg total = 0.9991E+00 Activity = 0.9999 Stoichiometric ionic strength = .4093720E-02 Osmotic coef. = 0.9527 True ionic strength = .7626272E-02 Chg. balance for total moles = -.3756E-13 Max. difference allowed = 0.1593E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.25183E-11 -11.5989 0.22648E-11 -11.6450 0.89933E+00 -0.0461 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.15971E-03 -3.7967 0.14317E-03 -3.8441 0.89643E+00 -0.0475 4 SO4-- 0.56770E-29 -29.2459 0.38914E-29 -29.4099 0.68546E+00 -0.1640 5 HCO3- 0.36613E-23 -23.4364 0.32831E-23 -23.4837 0.89669E+00 -0.0474 6 HS- 0.13477E-04 -4.8704 0.12081E-04 -4.9179 0.89645E+00 -0.0475 7 H4SiO4 0.99995E-09 -9.0000 0.99995E-09 -9.0000 0.10000E+01 0.0000 8 Ca++ 0.24182E-02 -2.6165 0.16538E-02 -2.7815 0.68389E+00 -0.1650 9 Mg++ 0.20547E-06 -6.6873 0.14036E-06 -6.8527 0.68314E+00 -0.1655 10 Fe++ 0.27139E-10 -10.5664 0.18544E-10 -10.7318 0.68331E+00 -0.1654 11 Na+ 0.25141E-03 -3.5996 0.22534E-03 -3.6472 0.89629E+00 -0.0475 12 HSiO3- 0.71104E-07 -7.1481 0.63740E-07 -7.1956 0.89643E+00 -0.0475 13 Ca(HSiO3)+ 0.12004E-08 -8.9207 0.10764E-08 -8.9680 0.89671E+00 -0.0473 14 Mg(HSiO3)+ 0.18117E-12 -12.7419 0.16246E-12 -12.7893 0.89671E+00 -0.0473 15 NaHSiO3,aq 0.97073E-09 -9.0129 0.97073E-09 -9.0129 0.10000E+01 0.0000 16 CH4,aq 0.13117E-04 -4.8822 0.13104E-04 -4.8826 0.99905E+00 -0.0004 17 C2H6,aq 0.34530E-19 -19.4618 0.34497E-19 -19.4622 0.99905E+00 -0.0004 26 CaCl+ 0.13443E-06 -6.8715 0.12055E-06 -6.9188 0.89671E+00 -0.0473 27 CaCl2,aq 0.76538E-11 -11.1161 0.76538E-11 -11.1161 0.10000E+01 0.0000 28 CaOH+ 0.11929E-03 -3.9234 0.10697E-03 -3.9708 0.89671E+00 -0.0473 30 HCl,aq 0.63596E-16 -16.1966 0.63596E-16 -16.1966 0.10000E+01 0.0000 35 FeCl+ 0.20428E-14 -14.6898 0.18318E-14 -14.7371 0.89671E+00 -0.0473 38 FeO,aq 0.14272E-07 -7.8455 0.14272E-07 -7.8455 0.10000E+01 0.0000 39 FeOH+ 0.44427E-08 -8.3524 0.39838E-08 -8.3997 0.89671E+00 -0.0473 40 HFeO2- 0.11169E-04 -4.9520 0.10012E-04 -4.9995 0.89643E+00 -0.0475 41 FeO+ 0.99567E-18 -18.0019 0.89283E-18 -18.0492 0.89671E+00 -0.0473 43 FeO2- 0.20590E-10 -10.6863 0.18458E-10 -10.7338 0.89643E+00 -0.0475 44 HFeO2,aq 0.16702E-12 -12.7772 0.16702E-12 -12.7772 0.10000E+01 0.0000 45 H2,aq 0.32096E-02 -2.4935 0.32066E-02 -2.4940 0.99905E+00 -0.0004 48 MgCl+ 0.16387E-10 -10.7855 0.14694E-10 -10.8329 0.89671E+00 -0.0473 49 MgOH+ 0.14334E-06 -6.8436 0.12853E-06 -6.8910 0.89671E+00 -0.0473 50 NaCl,aq 0.53766E-08 -8.2695 0.53766E-08 -8.2695 0.10000E+01 0.0000 51 NaOH,aq 0.62394E-06 -6.2049 0.62394E-06 -6.2049 0.10000E+01 0.0000 53 OH- 0.50234E-02 -2.2990 0.45025E-02 -2.3465 0.89631E+00 -0.0475 56 H2S,aq 0.26499E-09 -9.5768 0.26474E-09 -9.5772 0.99905E+00 -0.0004 Charge balance for all species = -.3801E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2518303E-11 -.5979479E-02 -.6025711E+01 0.0000 2 H2O 0.1000000E+01 0.5551664E+02 0.9999424E+06 0.0000 3 Cl- 0.1597140E-03 0.1598538E-03 0.5666128E+01 7.8008 4 SO4-- 0.5677048E-29 -.8155167E-03 -.7832366E+02 -6.1200 5 HCO3- 0.3661337E-23 0.1311662E-04 0.8001739E+00 -11.8387 6 HS- 0.1347679E-04 0.8289938E-03 0.2741082E+02 6.7271 7 H4SiO4 0.9999484E-09 0.7427519E-07 0.7137515E-02 -9.0000 8 Ca++ 0.2418225E-02 0.2537648E-02 0.1016829E+03 20.5084 9 Mg++ 0.2054674E-06 0.3488224E-06 0.8478820E-02 16.4372 10 Fe++ 0.2713870E-10 0.1118806E-04 0.6246904E+00 12.5581 11 Na+ 0.2514095E-03 0.2520398E-03 0.5793147E+01 7.9978 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.5901373E+00 -.5958228E-02 -.5841791E+00 0.0000000E+00 2 H2O 0.5545941E+02 0.5531934E+02 0.1400779E+00 0.0000000E+00 3 Cl- 0.1592857E-03 0.1592857E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5185317E-03 -.8126184E-03 0.1331150E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3099216E-03 0.8260476E-03 -.1135969E-02 0.0000000E+00 7 H4SiO4 0.1717054E+00 0.7401122E-07 0.1717053E+00 0.0000000E+00 8 Ca++ 0.2528629E-02 0.2528629E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2675109E+00 0.3475827E-06 0.2675106E+00 0.0000000E+00 10 Fe++ 0.2535328E-01 0.1114830E-04 0.2534213E-01 0.0000000E+00 11 Na+ 0.2511440E-03 0.2511440E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.996652E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 23.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.1913E-01 -1.718 1.116 0.048 4.219 0.4711 greenalite 0.3058E-02 -2.515 1.137 0.056 4.298 0.3663 lizardite 0.8279E-01 -1.082 22.94 1.361 86.76 8.814 magnetite 0.5325E-02 -2.274 1.233 0.091 4.661 0.2370 troilite-low 0.1952E-03 -3.710 0.1716E-01 -1.766 0.6488E-01 0.3549E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3562E-01 0.3562E-01 1.0000 -1.448 lizardite 0.9644E+00 0.9644E+00 1.0000 -0.016 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 26.445189 g Volume = 9.892131 cm3 Porosity: 4.8797% V(tot) - V(min): 0.50747E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 23.4990000 g log = 1.3710 Original solution: 999.9993000 g Original solution / Rock added: 42.55 (Water/Rock Ratio), log = 1.6290 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.1621 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8370E-02 0.8897 0.3099E-01 0.3484E-01 CO2,gas 0.1121E-27 1.0363 0.4834E-27 0.4665E-27 CH4,gas 0.2482E-02 1.0613 0.1097E-01 0.1033E-01 H2,gas 0.9891E+00 1.0027 0.4128E+01 0.4117E+01 H2S,gas 0.5428E-09 0.9717 0.2195E-08 0.2259E-08 S2,gas 0.2646E-44 1.0000 0.1101E-43 0.1101E-43 CO,gas 0.1491E-30 1.0000 0.6205E-30 0.6205E-30 SO3,gas 0.6381E-77 1.0000 0.2656E-76 0.2656E-76 O2,gas 0.2052E-18 1.0000 0.8541E-18 0.8541E-18 SO2,gas 0.3674E-47 1.0000 0.1529E-46 0.1529E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.13 -28.32 -9.439 0.38631E+05 -27.316 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40382E+04 -1.960 4 H2,gas 9.42 9.03 -0.38 -0.220 0.52421E+03 0.616 5 H2S,gas -6.90 -16.56 -9.66 -4.829 0.13177E+05 -8.659 6 S2,gas -6.24 -51.19 -44.96 -6.917 0.61336E+05 -43.958 7 CO,gas 5.11 -26.09 -31.21 -9.602 0.42576E+05 -30.207 8 SO3,gas 24.88 -52.70 -77.58 -19.394 0.10584E+06 -76.576 9 O2,gas 66.26 -18.07 -84.33 -56.218 0.11505E+06 -83.326 10 SO2,gas 4.15 -43.67 -47.82 -12.751 0.65234E+05 -46.816 11 HCl,gas 7.30 -15.49 -22.79 -11.396 0.31094E+05 -22.792 17 andradite 51.87 50.61 -1.26 -0.066 0.17210E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13376E+04 27 chlorite-Al-free 63.75 62.62 -1.12 -0.047 0.15317E+04 35 diopside 21.68 18.95 -2.73 -0.273 0.37303E+04 36 hedenbergite 19.24 15.07 -4.17 -0.417 0.56949E+04 42 fayalite 19.91 16.12 -3.79 -0.542 0.51769E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65640E+04 49 hematite 18.00 16.08 -1.92 -0.233 0.26178E+04 50 iron 24.46 21.59 -2.86 -0.603 0.39057E+04 59 magnesioferrite 36.36 32.52 -3.84 -0.314 0.52429E+04 62 monticellite 32.00 27.95 -4.05 -0.579 0.55254E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.56 -3.21 -0.803 0.43824E+04 69 pyrite -24.65 -29.60 -4.95 -1.165 0.67549E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.69 -0.63 -0.231 0.85815E+03 91 walstromite 14.76 11.51 -3.25 -0.650 0.44327E+04 92 wollastonite 13.43 11.51 -1.92 -0.385 0.26236E+04 93 pseudo-wollastonite 14.17 11.51 -2.66 -0.533 0.36346E+04 94 akaganeite 10.87 8.04 -2.83 -0.612 0.38600E+04 101 jennite 29.46 25.19 -4.27 -0.550 0.58228E+04 102 portlandite 22.80 20.51 -2.30 -0.459 0.31324E+04 103 tobermorite 11.34 8.08 -3.25 -0.888 0.44405E+04 106 ferrous-oxide 13.53 12.56 -0.98 -0.244 0.13318E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 23.4990000 g New total amount of reactant added: 24.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3787E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 24.4990000 Water: Moles liquid = 0.5530E+02 kg liquid = 0.9963E+00 Moles total = 0.5546E+02 kg total = 0.9991E+00 Activity = 0.9999 Stoichiometric ionic strength = .4276407E-02 Osmotic coef. = 0.9519 True ionic strength = .7935067E-02 Chg. balance for total moles = -.3787E-13 Max. difference allowed = 0.1602E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.24257E-11 -11.6152 0.21782E-11 -11.6619 0.89797E+00 -0.0467 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.16064E-03 -3.7941 0.14377E-03 -3.8423 0.89497E+00 -0.0482 4 SO4-- 0.54260E-29 -29.2655 0.36959E-29 -29.4323 0.68115E+00 -0.1668 5 HCO3- 0.33838E-23 -23.4706 0.30292E-23 -23.5187 0.89523E+00 -0.0481 6 HS- 0.13896E-04 -4.8571 0.12437E-04 -4.9053 0.89499E+00 -0.0482 7 H4SiO4 0.99941E-09 -9.0003 0.99941E-09 -9.0003 0.10000E+01 0.0000 8 Ca++ 0.25168E-02 -2.5991 0.17103E-02 -2.7669 0.67953E+00 -0.1678 9 Mg++ 0.19128E-06 -6.7183 0.12983E-06 -6.8866 0.67876E+00 -0.1683 10 Fe++ 0.25517E-10 -10.5932 0.17325E-10 -10.7613 0.67893E+00 -0.1682 11 Na+ 0.25530E-03 -3.5929 0.22845E-03 -3.6412 0.89483E+00 -0.0483 12 HSiO3- 0.74012E-07 -7.1307 0.66239E-07 -7.1789 0.89497E+00 -0.0482 13 Ca(HSiO3)+ 0.12921E-08 -8.8887 0.11568E-08 -8.9368 0.89526E+00 -0.0481 14 Mg(HSiO3)+ 0.17443E-12 -12.7584 0.15616E-12 -12.8064 0.89526E+00 -0.0481 15 NaHSiO3,aq 0.10227E-08 -8.9902 0.10227E-08 -8.9902 0.10000E+01 0.0000 16 CH4,aq 0.13119E-04 -4.8821 0.13106E-04 -4.8825 0.99901E+00 -0.0004 17 C2H6,aq 0.33522E-19 -19.4747 0.33488E-19 -19.4751 0.99901E+00 -0.0004 26 CaCl+ 0.13983E-06 -6.8544 0.12518E-06 -6.9025 0.89526E+00 -0.0481 27 CaCl2,aq 0.79813E-11 -11.0979 0.79813E-11 -11.0979 0.10000E+01 0.0000 28 CaOH+ 0.12847E-03 -3.8912 0.11502E-03 -3.9392 0.89526E+00 -0.0481 30 HCl,aq 0.61420E-16 -16.2117 0.61420E-16 -16.2117 0.10000E+01 0.0000 35 FeCl+ 0.19196E-14 -14.7168 0.17185E-14 -14.7648 0.89526E+00 -0.0481 38 FeO,aq 0.14415E-07 -7.8412 0.14415E-07 -7.8412 0.10000E+01 0.0000 39 FeOH+ 0.43225E-08 -8.3643 0.38698E-08 -8.4123 0.89526E+00 -0.0481 40 HFeO2- 0.11749E-04 -4.9300 0.10515E-04 -4.9782 0.89497E+00 -0.0482 41 FeO+ 0.95437E-18 -18.0203 0.85441E-18 -18.0683 0.89526E+00 -0.0481 43 FeO2- 0.21337E-10 -10.6709 0.19096E-10 -10.7190 0.89497E+00 -0.0482 44 HFeO2,aq 0.16619E-12 -12.7794 0.16619E-12 -12.7794 0.10000E+01 0.0000 45 H2,aq 0.33071E-02 -2.4805 0.33038E-02 -2.4810 0.99901E+00 -0.0004 48 MgCl+ 0.15245E-10 -10.8169 0.13649E-10 -10.8649 0.89526E+00 -0.0481 49 MgOH+ 0.13808E-06 -6.8599 0.12362E-06 -6.9079 0.89526E+00 -0.0481 50 NaCl,aq 0.54738E-08 -8.2617 0.54738E-08 -8.2617 0.10000E+01 0.0000 51 NaOH,aq 0.65772E-06 -6.1820 0.65772E-06 -6.1820 0.10000E+01 0.0000 53 OH- 0.52317E-02 -2.2814 0.46816E-02 -2.3296 0.89484E+00 -0.0483 56 H2S,aq 0.26237E-09 -9.5811 0.26211E-09 -9.5815 0.99901E+00 -0.0004 Charge balance for all species = -.3810E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2425652E-11 -.6223109E-02 -.6271172E+01 0.0000 2 H2O 0.1000000E+01 0.5551695E+02 0.9999396E+06 0.0000 3 Cl- 0.1606433E-03 0.1607886E-03 0.5699213E+01 7.8196 4 SO4-- 0.5425983E-29 -.8399010E-03 -.8066489E+02 -6.1085 5 HCO3- 0.3383751E-23 0.1311862E-04 0.8002896E+00 -11.8568 6 HS- 0.1389639E-04 0.8537976E-03 0.2823073E+02 6.7566 7 H4SiO4 0.9994081E-09 0.7732677E-07 0.7430696E-02 -9.0003 8 Ca++ 0.2516811E-02 0.2645424E-02 0.1060005E+03 20.5569 9 Mg++ 0.1912778E-06 0.3293735E-06 0.8006008E-02 16.4372 10 Fe++ 0.2551726E-10 0.1176768E-04 0.6570481E+00 12.5625 11 Na+ 0.2553041E-03 0.2559684E-03 0.5883397E+01 8.0207 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6152512E+00 -.6200043E-02 -.6090512E+00 0.0000000E+00 2 H2O 0.5545736E+02 0.5531119E+02 0.1461786E+00 0.0000000E+00 3 Cl- 0.1601926E-03 0.1601926E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5395124E-03 -.8367880E-03 0.1376300E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3231103E-03 0.8506331E-03 -.1173743E-02 0.0000000E+00 7 H4SiO4 0.1790123E+00 0.7704016E-07 0.1790123E+00 0.0000000E+00 8 Ca++ 0.2635619E-02 0.2635619E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2788949E+00 0.3281527E-06 0.2788945E+00 0.0000000E+00 10 Fe++ 0.2643219E-01 0.1172406E-04 0.2642047E-01 0.0000000E+00 11 Na+ 0.2550196E-03 0.2550196E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.6939E-17 Mass of aqueous solution: 0.996508E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 24.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2008E-01 -1.697 1.171 0.069 4.248 0.4946 greenalite 0.3234E-02 -2.490 1.202 0.080 4.360 0.3874 lizardite 0.8627E-01 -1.064 23.91 1.379 86.71 9.184 magnetite 0.5505E-02 -2.259 1.274 0.105 4.622 0.2451 troilite-low 0.2026E-03 -3.693 0.1781E-01 -1.749 0.6458E-01 0.3683E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3613E-01 0.3613E-01 1.0000 -1.442 lizardite 0.9639E+00 0.9639E+00 1.0000 -0.016 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 27.572311 g Volume = 10.315064 cm3 Porosity: 4.4866% V(tot) - V(min): 0.48454E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 24.4990000 g log = 1.3891 Original solution: 999.9993000 g Original solution / Rock added: 40.82 (Water/Rock Ratio), log = 1.6109 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.2868 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.8156E-02 0.8865 0.3099E-01 0.3496E-01 CO2,gas 0.9642E-28 1.0378 0.4290E-27 0.4133E-27 CH4,gas 0.2406E-02 1.0634 0.1097E-01 0.1031E-01 H2,gas 0.9894E+00 1.0028 0.4254E+01 0.4242E+01 H2S,gas 0.5222E-09 0.9709 0.2173E-08 0.2239E-08 S2,gas 0.2372E-44 1.0000 0.1017E-43 0.1017E-43 CO,gas 0.1323E-30 1.0000 0.5673E-30 0.5673E-30 SO3,gas 0.5443E-77 1.0000 0.2333E-76 0.2333E-76 O2,gas 0.1877E-18 1.0000 0.8045E-18 0.8045E-18 SO2,gas 0.3229E-47 1.0000 0.1384E-46 0.1384E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.18 -28.37 -9.456 0.38701E+05 -27.368 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40382E+04 -1.960 4 H2,gas 9.42 9.05 -0.37 -0.212 0.50650E+03 0.629 5 H2S,gas -6.90 -16.57 -9.66 -4.831 0.13183E+05 -8.663 6 S2,gas -6.24 -51.23 -44.99 -6.922 0.61383E+05 -43.993 7 CO,gas 5.11 -26.13 -31.25 -9.614 0.42629E+05 -30.246 8 SO3,gas 24.88 -52.76 -77.63 -19.408 0.10591E+06 -76.632 9 O2,gas 66.26 -18.09 -84.35 -56.235 0.11508E+06 -83.352 10 SO2,gas 4.15 -43.71 -47.86 -12.762 0.65293E+05 -46.859 11 HCl,gas 7.30 -15.50 -22.81 -11.403 0.31115E+05 -22.807 17 andradite 51.87 50.75 -1.12 -0.058 0.15296E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13383E+04 27 chlorite-Al-free 63.75 62.62 -1.12 -0.047 0.15330E+04 35 diopside 21.68 18.99 -2.69 -0.269 0.36648E+04 36 hedenbergite 19.24 15.12 -4.12 -0.412 0.56235E+04 42 fayalite 19.91 16.12 -3.79 -0.541 0.51654E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65643E+04 49 hematite 18.00 16.08 -1.92 -0.233 0.26237E+04 50 iron 24.46 21.61 -2.85 -0.599 0.38821E+04 59 magnesioferrite 36.36 32.51 -3.85 -0.314 0.52488E+04 62 monticellite 32.00 27.99 -4.00 -0.572 0.54596E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.56 -3.21 -0.802 0.43765E+04 69 pyrite -24.65 -29.62 -4.97 -1.169 0.67785E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.63 -0.232 0.86109E+03 91 walstromite 14.76 11.56 -3.20 -0.640 0.43669E+04 92 wollastonite 13.43 11.56 -1.87 -0.375 0.25578E+04 93 pseudo-wollastonite 14.17 11.56 -2.62 -0.523 0.35688E+04 94 akaganeite 10.87 8.04 -2.83 -0.612 0.38630E+04 101 jennite 29.46 25.27 -4.19 -0.539 0.57129E+04 102 portlandite 22.80 20.56 -2.25 -0.450 0.30663E+04 103 tobermorite 11.34 8.12 -3.21 -0.877 0.43857E+04 106 ferrous-oxide 13.53 12.56 -0.97 -0.243 0.13259E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 24.4990000 g New total amount of reactant added: 25.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3785E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 25.4990000 Water: Moles liquid = 0.5529E+02 kg liquid = 0.9961E+00 Moles total = 0.5546E+02 kg total = 0.9990E+00 Activity = 0.9999 Stoichiometric ionic strength = .4459928E-02 Osmotic coef. = 0.9511 True ionic strength = .8243406E-02 Chg. balance for total moles = -.3785E-13 Max. difference allowed = 0.1611E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.23400E-11 -11.6308 0.20982E-11 -11.6782 0.89665E+00 -0.0474 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.16157E-03 -3.7916 0.14437E-03 -3.8405 0.89355E+00 -0.0489 4 SO4-- 0.52017E-29 -29.2839 0.35214E-29 -29.4533 0.67697E+00 -0.1694 5 HCO3- 0.31405E-23 -23.5030 0.28070E-23 -23.5518 0.89382E+00 -0.0487 6 HS- 0.14313E-04 -4.8443 0.12789E-04 -4.8931 0.89357E+00 -0.0489 7 H4SiO4 0.99889E-09 -9.0005 0.99889E-09 -9.0005 0.10000E+01 0.0000 8 Ca++ 0.26151E-02 -2.5825 0.17660E-02 -2.7530 0.67531E+00 -0.1705 9 Mg++ 0.17860E-06 -6.7481 0.12047E-06 -6.9191 0.67452E+00 -0.1710 10 Fe++ 0.24053E-10 -10.6188 0.16229E-10 -10.7897 0.67470E+00 -0.1709 11 Na+ 0.25920E-03 -3.5864 0.23157E-03 -3.6353 0.89340E+00 -0.0490 12 HSiO3- 0.76916E-07 -7.1140 0.68728E-07 -7.1629 0.89355E+00 -0.0489 13 Ca(HSiO3)+ 0.13866E-08 -8.8581 0.12394E-08 -8.9068 0.89385E+00 -0.0487 14 Mg(HSiO3)+ 0.16820E-12 -12.7742 0.15035E-12 -12.8229 0.89385E+00 -0.0487 15 NaHSiO3,aq 0.10756E-08 -8.9683 0.10756E-08 -8.9683 0.10000E+01 0.0000 16 CH4,aq 0.13121E-04 -4.8820 0.13107E-04 -4.8825 0.99897E+00 -0.0004 17 C2H6,aq 0.32591E-19 -19.4869 0.32557E-19 -19.4874 0.99897E+00 -0.0004 26 CaCl+ 0.14522E-06 -6.8380 0.12981E-06 -6.8867 0.89385E+00 -0.0487 27 CaCl2,aq 0.83108E-11 -11.0804 0.83108E-11 -11.0804 0.10000E+01 0.0000 28 CaOH+ 0.13794E-03 -3.8603 0.12330E-03 -3.9091 0.89385E+00 -0.0487 30 HCl,aq 0.59412E-16 -16.2261 0.59412E-16 -16.2261 0.10000E+01 0.0000 35 FeCl+ 0.18085E-14 -14.7427 0.16165E-14 -14.7914 0.89385E+00 -0.0487 38 FeO,aq 0.14552E-07 -7.8371 0.14552E-07 -7.8371 0.10000E+01 0.0000 39 FeOH+ 0.42101E-08 -8.3757 0.37632E-08 -8.4244 0.89385E+00 -0.0487 40 HFeO2- 0.12332E-04 -4.9089 0.11020E-04 -4.9578 0.89355E+00 -0.0489 41 FeO+ 0.91643E-18 -18.0379 0.81915E-18 -18.0866 0.89385E+00 -0.0487 43 FeO2- 0.22081E-10 -10.6560 0.19731E-10 -10.7049 0.89355E+00 -0.0489 44 HFeO2,aq 0.16540E-12 -12.7815 0.16540E-12 -12.7815 0.10000E+01 0.0000 45 H2,aq 0.34026E-02 -2.4682 0.33991E-02 -2.4686 0.99897E+00 -0.0004 48 MgCl+ 0.14228E-10 -10.8469 0.12718E-10 -10.8956 0.89385E+00 -0.0487 49 MgOH+ 0.13322E-06 -6.8754 0.11908E-06 -6.9242 0.89385E+00 -0.0487 50 NaCl,aq 0.55717E-08 -8.2540 0.55717E-08 -8.2540 0.10000E+01 0.0000 51 NaOH,aq 0.69211E-06 -6.1598 0.69211E-06 -6.1598 0.10000E+01 0.0000 53 OH- 0.54398E-02 -2.2644 0.48600E-02 -2.3134 0.89342E+00 -0.0489 56 H2S,aq 0.25991E-09 -9.5852 0.25964E-09 -9.5856 0.99897E+00 -0.0004 57 S2-2 0.10277E-19 -19.9881 0.69528E-20 -20.1578 0.67655E+00 -0.1697 Charge balance for all species = -.3811E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2340021E-11 -.6466315E-02 -.6516202E+01 0.0000 2 H2O 0.1000000E+01 0.5551727E+02 0.9999369E+06 0.0000 3 Cl- 0.1615728E-03 0.1617236E-03 0.5732308E+01 7.8376 4 SO4-- 0.5201686E-29 -.8637798E-03 -.8295754E+02 -6.0970 5 HCO3- 0.3140472E-23 0.1312063E-04 0.8004055E+00 -11.8736 6 HS- 0.1431278E-04 0.8780929E-03 0.2903380E+02 6.7850 7 H4SiO4 0.9988872E-09 0.8037736E-07 0.7723776E-02 -9.0005 8 Ca++ 0.2615150E-02 0.2753234E-02 0.1103195E+03 20.6033 9 Mg++ 0.1786042E-06 0.3118390E-06 0.7579738E-02 16.4372 10 Fe++ 0.2405319E-10 0.1235129E-04 0.6896283E+00 12.5666 11 Na+ 0.2591994E-03 0.2598982E-03 0.5973673E+01 8.0428 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6403650E+00 -.6441362E-02 -.6339237E+00 0.0000000E+00 2 H2O 0.5545531E+02 0.5530303E+02 0.1522855E+00 0.0000000E+00 3 Cl- 0.1610996E-03 0.1610996E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5604932E-03 -.8604465E-03 0.1420940E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3362990E-03 0.8747043E-03 -.1211003E-02 0.0000000E+00 7 H4SiO4 0.1863193E+00 0.8006718E-07 0.1863192E+00 0.0000000E+00 8 Ca++ 0.2742609E-02 0.2742609E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.2902788E+00 0.3106357E-06 0.2902785E+00 0.0000000E+00 10 Fe++ 0.2751110E-01 0.1230362E-04 0.2749880E-01 0.0000000E+00 11 Na+ 0.2588952E-03 0.2588952E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.7633E-16 Mass of aqueous solution: 0.996364E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 25.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2104E-01 -1.677 1.227 0.089 4.276 0.5182 greenalite 0.3413E-02 -2.467 1.269 0.103 4.420 0.4088 lizardite 0.8975E-01 -1.047 24.87 1.396 86.66 9.554 magnetite 0.5684E-02 -2.245 1.316 0.119 4.585 0.2530 troilite-low 0.2099E-03 -3.678 0.1845E-01 -1.734 0.6430E-01 0.3817E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3663E-01 0.3663E-01 1.0000 -1.436 lizardite 0.9634E+00 0.9634E+00 1.0000 -0.016 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 28.699511 g Volume = 10.738083 cm3 Porosity: 4.1208% V(tot) - V(min): 0.46152E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 25.4990000 g log = 1.4065 Original solution: 999.9993000 g Original solution / Rock added: 39.22 (Water/Rock Ratio), log = 1.5935 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.4089 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7958E-02 0.8833 0.3099E-01 0.3509E-01 CO2,gas 0.8357E-28 1.0392 0.3829E-27 0.3684E-27 CH4,gas 0.2335E-02 1.0655 0.1097E-01 0.1029E-01 H2,gas 0.9897E+00 1.0029 0.4376E+01 0.4363E+01 H2S,gas 0.5034E-09 0.9701 0.2153E-08 0.2219E-08 S2,gas 0.2138E-44 1.0000 0.9425E-44 0.9425E-44 CO,gas 0.1182E-30 1.0000 0.5210E-30 0.5210E-30 SO3,gas 0.4679E-77 1.0000 0.2063E-76 0.2063E-76 O2,gas 0.1724E-18 1.0000 0.7601E-18 0.7601E-18 SO2,gas 0.2856E-47 1.0000 0.1259E-46 0.1259E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.24235E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.23 -28.42 -9.472 0.38769E+05 -27.417 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40381E+04 -1.960 4 H2,gas 9.42 9.06 -0.36 -0.205 0.48965E+03 0.641 5 H2S,gas -6.90 -16.57 -9.67 -4.833 0.13189E+05 -8.667 6 S2,gas -6.24 -51.26 -45.03 -6.927 0.61428E+05 -44.026 7 CO,gas 5.11 -26.17 -31.28 -9.626 0.42679E+05 -30.283 8 SO3,gas 24.88 -52.81 -77.69 -19.421 0.10599E+06 -76.686 9 O2,gas 66.26 -18.12 -84.38 -56.251 0.11511E+06 -83.377 10 SO2,gas 4.15 -43.75 -47.90 -12.773 0.65349E+05 -46.900 11 HCl,gas 7.30 -15.52 -22.82 -11.411 0.31135E+05 -22.821 17 andradite 51.87 50.88 -0.99 -0.051 0.13461E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13389E+04 27 chlorite-Al-free 63.75 62.62 -1.12 -0.047 0.15342E+04 35 diopside 21.68 19.04 -2.64 -0.264 0.36021E+04 36 hedenbergite 19.24 15.17 -4.07 -0.407 0.55552E+04 42 fayalite 19.91 16.13 -3.78 -0.540 0.51544E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65646E+04 49 hematite 18.00 16.07 -1.93 -0.234 0.26294E+04 50 iron 24.46 21.63 -2.83 -0.596 0.38596E+04 59 magnesioferrite 36.36 32.51 -3.85 -0.314 0.52545E+04 62 monticellite 32.00 28.04 -3.96 -0.565 0.53966E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.57 -3.20 -0.801 0.43708E+04 69 pyrite -24.65 -29.64 -4.99 -1.173 0.68010E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.63 -0.233 0.86388E+03 91 walstromite 14.76 11.60 -3.15 -0.631 0.43038E+04 92 wollastonite 13.43 11.60 -1.83 -0.366 0.24948E+04 93 pseudo-wollastonite 14.17 11.60 -2.57 -0.514 0.35057E+04 94 akaganeite 10.87 8.04 -2.83 -0.613 0.38658E+04 101 jennite 29.46 25.35 -4.11 -0.529 0.56076E+04 102 portlandite 22.80 20.60 -2.20 -0.440 0.30029E+04 103 tobermorite 11.34 8.16 -3.18 -0.867 0.43333E+04 106 ferrous-oxide 13.53 12.57 -0.97 -0.242 0.13203E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 25.4990000 g New total amount of reactant added: 26.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3794E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 26.4990000 Water: Moles liquid = 0.5529E+02 kg liquid = 0.9960E+00 Moles total = 0.5545E+02 kg total = 0.9990E+00 Activity = 0.9999 Stoichiometric ionic strength = .4644250E-02 Osmotic coef. = 0.9503 True ionic strength = .8551299E-02 Chg. balance for total moles = -.3794E-13 Max. difference allowed = 0.1620E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.22606E-11 -11.6458 0.20241E-11 -11.6938 0.89537E+00 -0.0480 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.16250E-03 -3.7891 0.14498E-03 -3.8387 0.89216E+00 -0.0496 4 SO4-- 0.50004E-29 -29.3010 0.33648E-29 -29.4730 0.67291E+00 -0.1720 5 HCO3- 0.29260E-23 -23.5337 0.26113E-23 -23.5831 0.89244E+00 -0.0494 6 HS- 0.14726E-04 -4.8319 0.13138E-04 -4.8815 0.89219E+00 -0.0495 7 H4SiO4 0.99838E-09 -9.0007 0.99838E-09 -9.0007 0.10000E+01 0.0000 8 Ca++ 0.27132E-02 -2.5665 0.18212E-02 -2.7396 0.67122E+00 -0.1731 9 Mg++ 0.16723E-06 -6.7767 0.11211E-06 -6.9503 0.67041E+00 -0.1737 10 Fe++ 0.22726E-10 -10.6435 0.15240E-10 -10.8170 0.67059E+00 -0.1735 11 Na+ 0.26310E-03 -3.5799 0.23468E-03 -3.6295 0.89201E+00 -0.0496 12 HSiO3- 0.79815E-07 -7.0979 0.71208E-07 -7.1475 0.89216E+00 -0.0496 13 Ca(HSiO3)+ 0.14838E-08 -8.8286 0.13242E-08 -8.8780 0.89247E+00 -0.0494 14 Mg(HSiO3)+ 0.16243E-12 -12.7893 0.14497E-12 -12.8387 0.89247E+00 -0.0494 15 NaHSiO3,aq 0.11295E-08 -8.9471 0.11295E-08 -8.9471 0.10000E+01 0.0000 16 CH4,aq 0.13123E-04 -4.8820 0.13109E-04 -4.8824 0.99892E+00 -0.0005 17 C2H6,aq 0.31728E-19 -19.4986 0.31694E-19 -19.4990 0.99892E+00 -0.0005 26 CaCl+ 0.15062E-06 -6.8221 0.13442E-06 -6.8715 0.89247E+00 -0.0494 27 CaCl2,aq 0.86424E-11 -11.0634 0.86424E-11 -11.0634 0.10000E+01 0.0000 28 CaOH+ 0.14768E-03 -3.8307 0.13180E-03 -3.8801 0.89247E+00 -0.0494 30 HCl,aq 0.57555E-16 -16.2399 0.57555E-16 -16.2399 0.10000E+01 0.0000 35 FeCl+ 0.17081E-14 -14.7675 0.15244E-14 -14.8169 0.89247E+00 -0.0494 38 FeO,aq 0.14684E-07 -7.8331 0.14684E-07 -7.8331 0.10000E+01 0.0000 39 FeOH+ 0.41046E-08 -8.3867 0.36632E-08 -8.4361 0.89247E+00 -0.0494 40 HFeO2- 0.12920E-04 -4.8887 0.11527E-04 -4.9383 0.89216E+00 -0.0496 41 FeO+ 0.88145E-18 -18.0548 0.78666E-18 -18.1042 0.89247E+00 -0.0494 43 FeO2- 0.22822E-10 -10.6417 0.20361E-10 -10.6912 0.89216E+00 -0.0496 44 HFeO2,aq 0.16466E-12 -12.7834 0.16466E-12 -12.7834 0.10000E+01 0.0000 45 H2,aq 0.34962E-02 -2.4564 0.34924E-02 -2.4569 0.99892E+00 -0.0005 48 MgCl+ 0.13317E-10 -10.8756 0.11885E-10 -10.9250 0.89247E+00 -0.0494 49 MgOH+ 0.12871E-06 -6.8904 0.11487E-06 -6.9398 0.89247E+00 -0.0494 50 NaCl,aq 0.56703E-08 -8.2464 0.56703E-08 -8.2464 0.10000E+01 0.0000 51 NaOH,aq 0.72709E-06 -6.1384 0.72709E-06 -6.1384 0.10000E+01 0.0000 53 OH- 0.56477E-02 -2.2481 0.50379E-02 -2.2977 0.89204E+00 -0.0496 56 H2S,aq 0.25758E-09 -9.5891 0.25730E-09 -9.5896 0.99892E+00 -0.0005 57 S2-2 0.10619E-19 -19.9739 0.71413E-20 -20.1462 0.67249E+00 -0.1723 Charge balance for all species = -.3821E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2260630E-11 -.6709119E-02 -.6760822E+01 0.0000 2 H2O 0.1000000E+01 0.5551758E+02 0.9999341E+06 0.0000 3 Cl- 0.1625027E-03 0.1626590E-03 0.5765413E+01 7.8551 4 SO4-- 0.5000351E-29 -.8871742E-03 -.8520362E+02 -6.0855 5 HCO3- 0.2925984E-23 0.1312264E-04 0.8005214E+00 -11.8894 6 HS- 0.1472613E-04 0.9019006E-03 0.2982074E+02 6.8123 7 H4SiO4 0.9983844E-09 0.8342704E-07 0.8016765E-02 -9.0007 8 Ca++ 0.2713246E-02 0.2861077E-02 0.1146397E+03 20.6479 9 Mg++ 0.1672331E-06 0.2959615E-06 0.7193748E-02 16.4372 10 Fe++ 0.2272588E-10 0.1293869E-04 0.7224198E+00 12.5705 11 Na+ 0.2630954E-03 0.2638292E-03 0.6063976E+01 8.0643 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6654789E+00 -.6682204E-02 -.6587967E+00 0.0000000E+00 2 H2O 0.5545326E+02 0.5529487E+02 0.1583981E+00 0.0000000E+00 3 Cl- 0.1620065E-03 0.1620065E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.5814740E-03 -.8836152E-03 0.1465089E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3494877E-03 0.8982825E-03 -.1247770E-02 0.0000000E+00 7 H4SiO4 0.1936262E+00 0.8309236E-07 0.1936261E+00 0.0000000E+00 8 Ca++ 0.2849599E-02 0.2849599E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3016627E+00 0.2947742E-06 0.3016624E+00 0.0000000E+00 10 Fe++ 0.2859001E-01 0.1288679E-04 0.2857712E-01 0.0000000E+00 11 Na+ 0.2627709E-03 0.2627709E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1804E-15 Mass of aqueous solution: 0.996219E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 26.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2200E-01 -1.658 1.283 0.108 4.303 0.5420 greenalite 0.3593E-02 -2.445 1.336 0.126 4.478 0.4304 lizardite 0.9322E-01 -1.030 25.83 1.412 86.61 9.924 magnetite 0.5860E-02 -2.232 1.357 0.132 4.549 0.2609 troilite-low 0.2173E-03 -3.663 0.1910E-01 -1.719 0.6405E-01 0.3951E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3711E-01 0.3711E-01 1.0000 -1.430 lizardite 0.9629E+00 0.9629E+00 1.0000 -0.016 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 29.826785 g Volume = 11.161186 cm3 Porosity: 3.7796% V(tot) - V(min): 0.43841E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 26.4990000 g log = 1.4232 Original solution: 999.9993000 g Original solution / Rock added: 37.74 (Water/Rock Ratio), log = 1.5768 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.5284 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7775E-02 0.8803 0.3099E-01 0.3521E-01 CO2,gas 0.7291E-28 1.0407 0.3436E-27 0.3302E-27 CH4,gas 0.2269E-02 1.0676 0.1097E-01 0.1027E-01 H2,gas 0.9900E+00 1.0030 0.4496E+01 0.4483E+01 H2S,gas 0.4861E-09 0.9693 0.2134E-08 0.2201E-08 S2,gas 0.1936E-44 1.0000 0.8769E-44 0.8769E-44 CO,gas 0.1061E-30 1.0000 0.4804E-30 0.4804E-30 SO3,gas 0.4051E-77 1.0000 0.1834E-76 0.1834E-76 O2,gas 0.1590E-18 1.0000 0.7200E-18 0.7200E-18 SO2,gas 0.2540E-47 1.0000 0.1150E-46 0.1150E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.19388E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.28 -28.46 -9.488 0.38833E+05 -27.464 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40381E+04 -1.960 4 H2,gas 9.42 9.07 -0.35 -0.198 0.47360E+03 0.653 5 H2S,gas -6.90 -16.58 -9.67 -4.835 0.13194E+05 -8.671 6 S2,gas -6.24 -51.29 -45.06 -6.932 0.61471E+05 -44.057 7 CO,gas 5.11 -26.21 -31.32 -9.636 0.42727E+05 -30.318 8 SO3,gas 24.88 -52.86 -77.74 -19.434 0.10605E+06 -76.737 9 O2,gas 66.26 -18.14 -84.40 -56.267 0.11515E+06 -83.401 10 SO2,gas 4.15 -43.79 -47.94 -12.784 0.65403E+05 -46.939 11 HCl,gas 7.30 -15.53 -22.84 -11.418 0.31154E+05 -22.835 17 andradite 51.87 51.01 -0.86 -0.045 0.11699E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13395E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15354E+04 35 diopside 21.68 19.08 -2.60 -0.260 0.35419E+04 36 hedenbergite 19.24 15.22 -4.02 -0.402 0.54896E+04 42 fayalite 19.91 16.14 -3.77 -0.539 0.51440E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65649E+04 49 hematite 18.00 16.07 -1.93 -0.234 0.26347E+04 50 iron 24.46 21.64 -2.81 -0.592 0.38382E+04 59 magnesioferrite 36.36 32.51 -3.86 -0.315 0.52598E+04 62 monticellite 32.00 28.08 -3.91 -0.559 0.53360E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.57 -3.20 -0.800 0.43655E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.64 -0.234 0.86654E+03 91 walstromite 14.76 11.65 -3.11 -0.622 0.42433E+04 92 wollastonite 13.43 11.65 -1.78 -0.357 0.24343E+04 93 pseudo-wollastonite 14.17 11.65 -2.53 -0.505 0.34452E+04 94 akaganeite 10.87 8.03 -2.84 -0.613 0.38685E+04 101 jennite 29.46 25.42 -4.04 -0.520 0.55066E+04 102 portlandite 22.80 20.65 -2.16 -0.431 0.29421E+04 103 tobermorite 11.34 8.20 -3.14 -0.857 0.42829E+04 106 ferrous-oxide 13.53 12.57 -0.96 -0.241 0.13150E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 26.4990000 g New total amount of reactant added: 27.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3814E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 27.4990000 Water: Moles liquid = 0.5528E+02 kg liquid = 0.9958E+00 Moles total = 0.5545E+02 kg total = 0.9990E+00 Activity = 0.9999 Stoichiometric ionic strength = .4829344E-02 Osmotic coef. = 0.9495 True ionic strength = .8858754E-02 Chg. balance for total moles = -.3814E-13 Max. difference allowed = 0.1629E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.21868E-11 -11.6602 0.19553E-11 -11.7088 0.89412E+00 -0.0486 2 H2O 0.99994E+00 0.0000 0.99994E+00 0.0000 3 Cl- 0.16343E-03 -3.7867 0.14559E-03 -3.8369 0.89081E+00 -0.0502 4 SO4-- 0.48188E-29 -29.3171 0.32237E-29 -29.4916 0.66898E+00 -0.1746 5 HCO3- 0.27358E-23 -23.5629 0.24379E-23 -23.6130 0.89110E+00 -0.0501 6 HS- 0.15137E-04 -4.8200 0.13484E-04 -4.8702 0.89084E+00 -0.0502 7 H4SiO4 0.99790E-09 -9.0009 0.99790E-09 -9.0009 0.10000E+01 0.0000 8 Ca++ 0.28111E-02 -2.5511 0.18757E-02 -2.7268 0.66724E+00 -0.1757 9 Mg++ 0.15699E-06 -6.8041 0.10462E-06 -6.9804 0.66642E+00 -0.1763 10 Fe++ 0.21518E-10 -10.6672 0.14344E-10 -10.8433 0.66660E+00 -0.1761 11 Na+ 0.26699E-03 -3.5735 0.23780E-03 -3.6238 0.89065E+00 -0.0503 12 HSiO3- 0.82710E-07 -7.0824 0.73679E-07 -7.1327 0.89081E+00 -0.0502 13 Ca(HSiO3)+ 0.15836E-08 -8.8004 0.14112E-08 -8.8504 0.89113E+00 -0.0501 14 Mg(HSiO3)+ 0.15707E-12 -12.8039 0.13997E-12 -12.8540 0.89113E+00 -0.0501 15 NaHSiO3,aq 0.11842E-08 -8.9266 0.11842E-08 -8.9266 0.10000E+01 0.0000 16 CH4,aq 0.13125E-04 -4.8819 0.13110E-04 -4.8824 0.99888E+00 -0.0005 17 C2H6,aq 0.30927E-19 -19.5097 0.30892E-19 -19.5102 0.99888E+00 -0.0005 26 CaCl+ 0.15601E-06 -6.8068 0.13903E-06 -6.8569 0.89113E+00 -0.0501 27 CaCl2,aq 0.89760E-11 -11.0469 0.89760E-11 -11.0469 0.10000E+01 0.0000 28 CaOH+ 0.15769E-03 -3.8022 0.14052E-03 -3.8523 0.89113E+00 -0.0501 30 HCl,aq 0.55831E-16 -16.2531 0.55831E-16 -16.2531 0.10000E+01 0.0000 35 FeCl+ 0.16169E-14 -14.7913 0.14408E-14 -14.8414 0.89113E+00 -0.0501 38 FeO,aq 0.14811E-07 -7.8294 0.14811E-07 -7.8294 0.10000E+01 0.0000 39 FeOH+ 0.40054E-08 -8.3974 0.35693E-08 -8.4474 0.89113E+00 -0.0501 40 HFeO2- 0.13511E-04 -4.8693 0.12036E-04 -4.9195 0.89081E+00 -0.0502 41 FeO+ 0.84909E-18 -18.0710 0.75665E-18 -18.1211 0.89113E+00 -0.0501 43 FeO2- 0.23559E-10 -10.6278 0.20987E-10 -10.6781 0.89081E+00 -0.0502 44 HFeO2,aq 0.16395E-12 -12.7853 0.16395E-12 -12.7853 0.10000E+01 0.0000 45 H2,aq 0.35879E-02 -2.4452 0.35839E-02 -2.4456 0.99888E+00 -0.0005 48 MgCl+ 0.12498E-10 -10.9032 0.11137E-10 -10.9532 0.89113E+00 -0.0501 49 MgOH+ 0.12453E-06 -6.9047 0.11097E-06 -6.9548 0.89113E+00 -0.0501 50 NaCl,aq 0.57697E-08 -8.2388 0.57697E-08 -8.2388 0.10000E+01 0.0000 51 NaOH,aq 0.76267E-06 -6.1177 0.76267E-06 -6.1177 0.10000E+01 0.0000 53 OH- 0.58553E-02 -2.2324 0.52152E-02 -2.2827 0.89068E+00 -0.0503 56 H2S,aq 0.25538E-09 -9.5928 0.25510E-09 -9.5933 0.99888E+00 -0.0005 57 S2-2 0.10964E-19 -19.9600 0.73302E-20 -20.1349 0.66854E+00 -0.1749 Charge balance for all species = -.3856E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2186814E-11 -.6951538E-02 -.7005051E+01 0.0000 2 H2O 0.1000000E+01 0.5551789E+02 0.9999313E+06 0.0000 3 Cl- 0.1634328E-03 0.1635946E-03 0.5798528E+01 7.8719 4 SO4-- 0.4818846E-29 -.9101035E-03 -.8740501E+02 -6.0741 5 HCO3- 0.2735841E-23 0.1312466E-04 0.8006374E+00 -11.9042 6 HS- 0.1513660E-04 0.9252404E-03 0.3059220E+02 6.8386 7 H4SiO4 0.9978986E-09 0.8647589E-07 0.8309669E-02 -9.0009 8 Ca++ 0.2811105E-02 0.2968953E-02 0.1189611E+03 20.6907 9 Mg++ 0.1569879E-06 0.2815262E-06 0.6842821E-02 16.4372 10 Fe++ 0.2151806E-10 0.1352971E-04 0.7554124E+00 12.5743 11 Na+ 0.2669919E-03 0.2677615E-03 0.6154306E+01 8.0850 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.6905927E+00 -.6922589E-02 -.6836702E+00 0.0000000E+00 2 H2O 0.5545121E+02 0.5528670E+02 0.1645165E+00 0.0000000E+00 3 Cl- 0.1629134E-03 0.1629134E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6024547E-03 -.9063135E-03 0.1508768E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3626764E-03 0.9213873E-03 -.1284064E-02 0.0000000E+00 7 H4SiO4 0.2009331E+00 0.8611577E-07 0.2009330E+00 0.0000000E+00 8 Ca++ 0.2956589E-02 0.2956589E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3130467E+00 0.2803538E-06 0.3130464E+00 0.0000000E+00 10 Fe++ 0.2966892E-01 0.1347337E-04 0.2965544E-01 0.0000000E+00 11 Na+ 0.2666465E-03 0.2666465E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.996075E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 27.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2297E-01 -1.639 1.340 0.127 4.329 0.5659 greenalite 0.3775E-02 -2.423 1.403 0.147 4.534 0.4523 lizardite 0.9669E-01 -1.015 26.79 1.428 86.56 10.29 magnetite 0.6035E-02 -2.219 1.397 0.145 4.514 0.2687 troilite-low 0.2247E-03 -3.648 0.1975E-01 -1.704 0.6381E-01 0.4085E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3758E-01 0.3758E-01 1.0000 -1.425 lizardite 0.9624E+00 0.9624E+00 1.0000 -0.017 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 30.954130 g Volume = 11.584369 cm3 Porosity: 3.4604% V(tot) - V(min): 0.41523E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 27.4990000 g log = 1.4393 Original solution: 999.9993000 g Original solution / Rock added: 36.36 (Water/Rock Ratio), log = 1.5607 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.6456 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7605E-02 0.8773 0.3099E-01 0.3533E-01 CO2,gas 0.6401E-28 1.0421 0.3099E-27 0.2974E-27 CH4,gas 0.2208E-02 1.0697 0.1097E-01 0.1026E-01 H2,gas 0.9902E+00 1.0031 0.4614E+01 0.4600E+01 H2S,gas 0.4701E-09 0.9685 0.2115E-08 0.2184E-08 S2,gas 0.1762E-44 1.0000 0.8184E-44 0.8184E-44 CO,gas 0.9570E-31 1.0000 0.4446E-30 0.4446E-30 SO3,gas 0.3530E-77 1.0000 0.1640E-76 0.1640E-76 O2,gas 0.1472E-18 1.0000 0.6837E-18 0.6837E-18 SO2,gas 0.2272E-47 1.0000 0.1055E-46 0.1055E-46 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.32 -28.51 -9.503 0.38894E+05 -27.509 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40380E+04 -1.960 4 H2,gas 9.42 9.08 -0.34 -0.192 0.45829E+03 0.664 5 H2S,gas -6.90 -16.58 -9.67 -4.837 0.13199E+05 -8.675 6 S2,gas -6.24 -51.32 -45.09 -6.936 0.61512E+05 -44.087 7 CO,gas 5.11 -26.24 -31.35 -9.647 0.42773E+05 -30.352 8 SO3,gas 24.88 -52.91 -77.79 -19.446 0.10612E+06 -76.785 9 O2,gas 66.26 -18.17 -84.42 -56.282 0.11518E+06 -83.423 10 SO2,gas 4.15 -43.83 -47.98 -12.794 0.65454E+05 -46.977 11 HCl,gas 7.30 -15.55 -22.85 -11.424 0.31172E+05 -22.848 17 andradite 51.87 51.14 -0.73 -0.038 0.10004E+04 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13400E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15365E+04 35 diopside 21.68 19.13 -2.55 -0.255 0.34840E+04 36 hedenbergite 19.24 15.26 -3.98 -0.398 0.54266E+04 42 fayalite 19.91 16.15 -3.76 -0.538 0.51341E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65652E+04 49 hematite 18.00 16.07 -1.93 -0.235 0.26398E+04 50 iron 24.46 21.66 -2.80 -0.589 0.38178E+04 59 magnesioferrite 36.36 32.50 -3.86 -0.315 0.52649E+04 62 monticellite 32.00 28.13 -3.87 -0.553 0.52778E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.57 -3.20 -0.799 0.43604E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.64 -0.234 0.86907E+03 91 walstromite 14.76 11.69 -3.07 -0.614 0.41851E+04 92 wollastonite 13.43 11.69 -1.74 -0.348 0.23761E+04 93 pseudo-wollastonite 14.17 11.69 -2.48 -0.497 0.33870E+04 94 akaganeite 10.87 8.03 -2.84 -0.613 0.38710E+04 101 jennite 29.46 25.49 -3.96 -0.511 0.54094E+04 102 portlandite 22.80 20.69 -2.11 -0.423 0.28836E+04 103 tobermorite 11.34 8.23 -3.10 -0.847 0.42345E+04 106 ferrous-oxide 13.53 12.57 -0.96 -0.240 0.13098E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 27.4990000 g New total amount of reactant added: 28.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3812E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 28.4990000 Water: Moles liquid = 0.5527E+02 kg liquid = 0.9957E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .5015181E-02 Osmotic coef. = 0.9488 True ionic strength = .9165778E-02 Chg. balance for total moles = -.3812E-13 Max. difference allowed = 0.1638E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.21180E-11 -11.6741 0.18912E-11 -11.7233 0.89290E+00 -0.0492 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.16436E-03 -3.7842 0.14620E-03 -3.8351 0.88949E+00 -0.0509 4 SO4-- 0.46546E-29 -29.3321 0.30961E-29 -29.5092 0.66516E+00 -0.1771 5 HCO3- 0.25664E-23 -23.5907 0.22836E-23 -23.6414 0.88979E+00 -0.0507 6 HS- 0.15544E-04 -4.8084 0.13827E-04 -4.8593 0.88952E+00 -0.0508 7 H4SiO4 0.99743E-09 -9.0011 0.99743E-09 -9.0011 0.10000E+01 0.0000 8 Ca++ 0.29087E-02 -2.5363 0.19296E-02 -2.7145 0.66338E+00 -0.1782 9 Mg++ 0.14772E-06 -6.8306 0.97871E-07 -7.0093 0.66254E+00 -0.1788 10 Fe++ 0.20415E-10 -10.6900 0.13530E-10 -10.8687 0.66273E+00 -0.1787 11 Na+ 0.27089E-03 -3.5672 0.24091E-03 -3.6181 0.88933E+00 -0.0509 12 HSiO3- 0.85601E-07 -7.0675 0.76141E-07 -7.1184 0.88949E+00 -0.0509 13 Ca(HSiO3)+ 0.16860E-08 -8.7731 0.15002E-08 -8.8238 0.88981E+00 -0.0507 14 Mg(HSiO3)+ 0.15207E-12 -12.8180 0.13532E-12 -12.8687 0.88981E+00 -0.0507 15 NaHSiO3,aq 0.12397E-08 -8.9067 0.12397E-08 -8.9067 0.10000E+01 0.0000 16 CH4,aq 0.13127E-04 -4.8818 0.13111E-04 -4.8824 0.99884E+00 -0.0005 17 C2H6,aq 0.30180E-19 -19.5203 0.30145E-19 -19.5208 0.99884E+00 -0.0005 26 CaCl+ 0.16141E-06 -6.7921 0.14363E-06 -6.8428 0.88981E+00 -0.0507 27 CaCl2,aq 0.93119E-11 -11.0310 0.93119E-11 -11.0310 0.10000E+01 0.0000 28 CaOH+ 0.16797E-03 -3.7748 0.14946E-03 -3.8255 0.88981E+00 -0.0507 30 HCl,aq 0.54227E-16 -16.2658 0.54227E-16 -16.2658 0.10000E+01 0.0000 35 FeCl+ 0.15338E-14 -14.8142 0.13648E-14 -14.8649 0.88981E+00 -0.0507 38 FeO,aq 0.14934E-07 -7.8258 0.14934E-07 -7.8258 0.10000E+01 0.0000 39 FeOH+ 0.39118E-08 -8.4076 0.34808E-08 -8.4583 0.88981E+00 -0.0507 40 HFeO2- 0.14105E-04 -4.8506 0.12547E-04 -4.9015 0.88949E+00 -0.0509 41 FeO+ 0.81908E-18 -18.0867 0.72883E-18 -18.1374 0.88981E+00 -0.0507 43 FeO2- 0.24294E-10 -10.6145 0.21609E-10 -10.6654 0.88949E+00 -0.0509 44 HFeO2,aq 0.16328E-12 -12.7871 0.16328E-12 -12.7871 0.10000E+01 0.0000 45 H2,aq 0.36778E-02 -2.4344 0.36736E-02 -2.4349 0.99884E+00 -0.0005 48 MgCl+ 0.11758E-10 -10.9297 0.10463E-10 -10.9804 0.88981E+00 -0.0507 49 MgOH+ 0.12062E-06 -6.9186 0.10733E-06 -6.9693 0.88981E+00 -0.0507 50 NaCl,aq 0.58698E-08 -8.2314 0.58698E-08 -8.2314 0.10000E+01 0.0000 51 NaOH,aq 0.79885E-06 -6.0975 0.79885E-06 -6.0975 0.10000E+01 0.0000 53 OH- 0.60628E-02 -2.2173 0.53920E-02 -2.2682 0.88936E+00 -0.0509 56 H2S,aq 0.25330E-09 -9.5964 0.25300E-09 -9.5969 0.99884E+00 -0.0005 57 S2-2 0.11312E-19 -19.9465 0.75194E-20 -20.1238 0.66472E+00 -0.1774 Charge balance for all species = -.3811E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2117998E-11 -.7193589E-02 -.7248905E+01 0.0000 2 H2O 0.1000000E+01 0.5551820E+02 0.9999285E+06 0.0000 3 Cl- 0.1643633E-03 0.1645306E-03 0.5831654E+01 7.8882 4 SO4-- 0.4654572E-29 -.9325860E-03 -.8956344E+02 -6.0626 5 HCO3- 0.2566424E-23 0.1312667E-04 0.8007536E+00 -11.9181 6 HS- 0.1554434E-04 0.9481306E-03 0.3134878E+02 6.8640 7 H4SiO4 0.9974286E-09 0.8952398E-07 0.8602495E-02 -9.0011 8 Ca++ 0.2908729E-02 0.3076863E-02 0.1232839E+03 20.7320 9 Mg++ 0.1477212E-06 0.2683532E-06 0.6522582E-02 16.4372 10 Fe++ 0.2041519E-10 0.1412417E-04 0.7885967E+00 12.5778 11 Na+ 0.2708891E-03 0.2716950E-03 0.6244662E+01 8.1051 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7157066E+00 -.7162534E-02 -.7085441E+00 0.0000000E+00 2 H2O 0.5544916E+02 0.5527852E+02 0.1706402E+00 0.0000000E+00 3 Cl- 0.1638203E-03 0.1638203E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6234355E-03 -.9285599E-03 0.1551995E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3758651E-03 0.9440374E-03 -.1319903E-02 0.0000000E+00 7 H4SiO4 0.2082400E+00 0.8913750E-07 0.2082399E+00 0.0000000E+00 8 Ca++ 0.3063579E-02 0.3063579E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3244306E+00 0.2671947E-06 0.3244303E+00 0.0000000E+00 10 Fe++ 0.3074783E-01 0.1406320E-04 0.3073376E-01 0.0000000E+00 11 Na+ 0.2705221E-03 0.2705221E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1388E-16 Mass of aqueous solution: 0.995930E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 28.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2395E-01 -1.621 1.397 0.145 4.354 0.5899 greenalite 0.3959E-02 -2.402 1.472 0.168 4.588 0.4743 lizardite 0.1002 -0.999 27.76 1.443 86.51 10.66 magnetite 0.6208E-02 -2.207 1.437 0.158 4.480 0.2764 troilite-low 0.2321E-03 -3.634 0.2040E-01 -1.690 0.6359E-01 0.4220E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3803E-01 0.3803E-01 1.0000 -1.420 lizardite 0.9620E+00 0.9620E+00 1.0000 -0.017 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 32.081544 g Volume = 12.007629 cm3 Porosity: 3.1612% V(tot) - V(min): 0.39197E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 28.4990000 g log = 1.4548 Original solution: 999.9993000 g Original solution / Rock added: 35.09 (Water/Rock Ratio), log = 1.5452 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.7604 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7446E-02 0.8743 0.3099E-01 0.3545E-01 CO2,gas 0.5652E-28 1.0436 0.2808E-27 0.2690E-27 CH4,gas 0.2150E-02 1.0718 0.1097E-01 0.1024E-01 H2,gas 0.9904E+00 1.0031 0.4729E+01 0.4715E+01 H2S,gas 0.4554E-09 0.9677 0.2098E-08 0.2168E-08 S2,gas 0.1610E-44 1.0000 0.7662E-44 0.7662E-44 CO,gas 0.8673E-31 1.0000 0.4129E-30 0.4129E-30 SO3,gas 0.3095E-77 1.0000 0.1473E-76 0.1473E-76 O2,gas 0.1367E-18 1.0000 0.6507E-18 0.6507E-18 SO2,gas 0.2042E-47 1.0000 0.9719E-47 0.9719E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.36 -28.55 -9.517 0.38953E+05 -27.552 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40379E+04 -1.960 4 H2,gas 9.42 9.09 -0.33 -0.186 0.44365E+03 0.675 5 H2S,gas -6.90 -16.58 -9.68 -4.839 0.13204E+05 -8.678 6 S2,gas -6.24 -51.35 -45.12 -6.941 0.61551E+05 -44.116 7 CO,gas 5.11 -26.27 -31.38 -9.657 0.42817E+05 -30.384 8 SO3,gas 24.88 -52.96 -77.83 -19.458 0.10618E+06 -76.832 9 O2,gas 66.26 -18.19 -84.44 -56.296 0.11521E+06 -83.445 10 SO2,gas 4.15 -43.86 -48.01 -12.803 0.65503E+05 -47.012 11 HCl,gas 7.30 -15.56 -22.86 -11.430 0.31189E+05 -22.861 17 andradite 51.87 51.26 -0.61 -0.032 0.83724E+03 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13406E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15376E+04 35 diopside 21.68 19.17 -2.51 -0.251 0.34282E+04 36 hedenbergite 19.24 15.31 -3.93 -0.393 0.53660E+04 42 fayalite 19.91 16.15 -3.76 -0.537 0.51246E+04 44 forsterite 28.69 23.87 -4.81 -0.687 0.65654E+04 49 hematite 18.00 16.06 -1.94 -0.235 0.26447E+04 50 iron 24.46 21.67 -2.78 -0.586 0.37983E+04 59 magnesioferrite 36.36 32.50 -3.86 -0.315 0.52698E+04 62 monticellite 32.00 28.17 -3.83 -0.547 0.52218E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.58 -3.19 -0.798 0.43555E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.70 -0.64 -0.235 0.87150E+03 91 walstromite 14.76 11.73 -3.03 -0.605 0.41291E+04 92 wollastonite 13.43 11.73 -1.70 -0.340 0.23201E+04 93 pseudo-wollastonite 14.17 11.73 -2.44 -0.488 0.33310E+04 94 akaganeite 10.87 8.03 -2.84 -0.614 0.38735E+04 101 jennite 29.46 25.56 -3.90 -0.502 0.53158E+04 102 portlandite 22.80 20.73 -2.07 -0.414 0.28274E+04 103 tobermorite 11.34 8.27 -3.07 -0.838 0.41879E+04 106 ferrous-oxide 13.53 12.58 -0.96 -0.239 0.13050E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 28.4990000 g New total amount of reactant added: 29.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3832E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 29.4990000 Water: Moles liquid = 0.5526E+02 kg liquid = 0.9955E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .5201735E-02 Osmotic coef. = 0.9480 True ionic strength = .9472380E-02 Chg. balance for total moles = -.3832E-13 Max. difference allowed = 0.1647E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.20537E-11 -11.6875 0.18313E-11 -11.7372 0.89171E+00 -0.0498 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.16529E-03 -3.7817 0.14682E-03 -3.8332 0.88821E+00 -0.0515 4 SO4-- 0.45054E-29 -29.3463 0.29801E-29 -29.5258 0.66145E+00 -0.1795 5 HCO3- 0.24148E-23 -23.6171 0.21455E-23 -23.6685 0.88851E+00 -0.0513 6 HS- 0.15949E-04 -4.7973 0.14167E-04 -4.8487 0.88823E+00 -0.0515 7 H4SiO4 0.99697E-09 -9.0013 0.99697E-09 -9.0013 0.10000E+01 0.0000 8 Ca++ 0.30061E-02 -2.5220 0.19829E-02 -2.7027 0.65963E+00 -0.1807 9 Mg++ 0.13931E-06 -6.8560 0.91773E-07 -7.0373 0.65877E+00 -0.1813 10 Fe++ 0.19405E-10 -10.7121 0.12787E-10 -10.8932 0.65896E+00 -0.1811 11 Na+ 0.27479E-03 -3.5610 0.24402E-03 -3.6126 0.88804E+00 -0.0516 12 HSiO3- 0.88487E-07 -7.0531 0.78595E-07 -7.1046 0.88821E+00 -0.0515 13 Ca(HSiO3)+ 0.17910E-08 -8.7469 0.15914E-08 -8.7982 0.88853E+00 -0.0513 14 Mg(HSiO3)+ 0.14740E-12 -12.8315 0.13097E-12 -12.8828 0.88853E+00 -0.0513 15 NaHSiO3,aq 0.12962E-08 -8.8873 0.12962E-08 -8.8873 0.10000E+01 0.0000 16 CH4,aq 0.13129E-04 -4.8818 0.13113E-04 -4.8823 0.99880E+00 -0.0005 17 C2H6,aq 0.29482E-19 -19.5304 0.29447E-19 -19.5310 0.99880E+00 -0.0005 26 CaCl+ 0.16681E-06 -6.7778 0.14822E-06 -6.8291 0.88853E+00 -0.0513 27 CaCl2,aq 0.96499E-11 -11.0155 0.96499E-11 -11.0155 0.10000E+01 0.0000 28 CaOH+ 0.17851E-03 -3.7483 0.15861E-03 -3.7997 0.88853E+00 -0.0513 30 HCl,aq 0.52732E-16 -16.2779 0.52732E-16 -16.2779 0.10000E+01 0.0000 35 FeCl+ 0.14578E-14 -14.8363 0.12953E-14 -14.8876 0.88853E+00 -0.0513 38 FeO,aq 0.15052E-07 -7.8224 0.15052E-07 -7.8224 0.10000E+01 0.0000 39 FeOH+ 0.38235E-08 -8.4175 0.33973E-08 -8.4689 0.88853E+00 -0.0513 40 HFeO2- 0.14703E-04 -4.8326 0.13059E-04 -4.8841 0.88821E+00 -0.0515 41 FeO+ 0.79117E-18 -18.1017 0.70298E-18 -18.1531 0.88853E+00 -0.0513 43 FeO2- 0.25025E-10 -10.6016 0.22228E-10 -10.6531 0.88821E+00 -0.0515 44 HFeO2,aq 0.16263E-12 -12.7888 0.16263E-12 -12.7888 0.10000E+01 0.0000 45 H2,aq 0.37660E-02 -2.4241 0.37615E-02 -2.4246 0.99880E+00 -0.0005 48 MgCl+ 0.11088E-10 -10.9552 0.98520E-11 -11.0065 0.88853E+00 -0.0513 49 MgOH+ 0.11697E-06 -6.9319 0.10393E-06 -6.9833 0.88853E+00 -0.0513 50 NaCl,aq 0.59706E-08 -8.2240 0.59706E-08 -8.2240 0.10000E+01 0.0000 51 NaOH,aq 0.83562E-06 -6.0780 0.83562E-06 -6.0780 0.10000E+01 0.0000 53 OH- 0.62701E-02 -2.2027 0.55683E-02 -2.2543 0.88808E+00 -0.0515 56 H2S,aq 0.25132E-09 -9.5998 0.25102E-09 -9.6003 0.99880E+00 -0.0005 57 S2-2 0.11663E-19 -19.9332 0.77091E-20 -20.1130 0.66099E+00 -0.1798 Charge balance for all species = -.3861E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.2053684E-11 -.7435290E-02 -.7492401E+01 0.0000 2 H2O 0.1000000E+01 0.5551851E+02 0.9999256E+06 0.0000 3 Cl- 0.1652940E-03 0.1654668E-03 0.5864789E+01 7.9040 4 SO4-- 0.4505356E-29 -.9546387E-03 -.9168056E+02 -6.0513 5 HCO3- 0.2414770E-23 0.1312868E-04 0.8008698E+00 -11.9312 6 HS- 0.1594948E-04 0.9705884E-03 0.3209105E+02 6.8885 7 H4SiO4 0.9969736E-09 0.9257139E-07 0.8895250E-02 -9.0013 8 Ca++ 0.3006125E-02 0.3184805E-02 0.1276078E+03 20.7718 9 Mg++ 0.1393092E-06 0.2562905E-06 0.6229333E-02 16.4372 10 Fe++ 0.1940489E-10 0.1472192E-04 0.8219639E+00 12.5813 11 Na+ 0.2747869E-03 0.2756297E-03 0.6335045E+01 8.1247 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7408204E+00 -.7402055E-02 -.7334184E+00 0.0000000E+00 2 H2O 0.5544711E+02 0.5527034E+02 0.1767691E+00 0.0000000E+00 3 Cl- 0.1647272E-03 0.1647272E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6444163E-03 -.9503715E-03 0.1594788E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.3890538E-03 0.9662499E-03 -.1355304E-02 0.0000000E+00 7 H4SiO4 0.2155470E+00 0.9215760E-07 0.2155469E+00 0.0000000E+00 8 Ca++ 0.3170569E-02 0.3170569E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3358145E+00 0.2551449E-06 0.3358143E+00 0.0000000E+00 10 Fe++ 0.3182673E-01 0.1465612E-04 0.3181208E-01 0.0000000E+00 11 Na+ 0.2743977E-03 0.2743977E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.995786E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 29.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2493E-01 -1.603 1.454 0.163 4.379 0.6141 greenalite 0.4145E-02 -2.382 1.541 0.188 4.640 0.4966 lizardite 0.1036 -0.985 28.72 1.458 86.47 11.03 magnetite 0.6379E-02 -2.195 1.477 0.169 4.447 0.2840 troilite-low 0.2395E-03 -3.621 0.2105E-01 -1.677 0.6339E-01 0.4354E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3846E-01 0.3846E-01 1.0000 -1.415 lizardite 0.9615E+00 0.9615E+00 1.0000 -0.017 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 33.209024 g Volume = 12.430963 cm3 Porosity: 2.8801% V(tot) - V(min): 0.36864E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 29.4990000 g log = 1.4698 Original solution: 999.9993000 g Original solution / Rock added: 33.90 (Water/Rock Ratio), log = 1.5302 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.8730 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7298E-02 0.8714 0.3099E-01 0.3556E-01 CO2,gas 0.5016E-28 1.0450 0.2554E-27 0.2444E-27 CH4,gas 0.2097E-02 1.0738 0.1097E-01 0.1022E-01 H2,gas 0.9906E+00 1.0032 0.4843E+01 0.4827E+01 H2S,gas 0.4417E-09 0.9670 0.2081E-08 0.2152E-08 S2,gas 0.1476E-44 1.0000 0.7194E-44 0.7194E-44 CO,gas 0.7893E-31 1.0000 0.3846E-30 0.3846E-30 SO3,gas 0.2729E-77 1.0000 0.1330E-76 0.1330E-76 O2,gas 0.1274E-18 1.0000 0.6207E-18 0.6207E-18 SO2,gas 0.1843E-47 1.0000 0.8982E-47 0.8982E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.41 -28.59 -9.531 0.39009E+05 -27.593 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40379E+04 -1.960 4 H2,gas 9.42 9.10 -0.31 -0.180 0.42963E+03 0.685 5 H2S,gas -6.90 -16.59 -9.68 -4.841 0.13209E+05 -8.682 6 S2,gas -6.24 -51.38 -45.14 -6.945 0.61588E+05 -44.143 7 CO,gas 5.11 -26.30 -31.41 -9.666 0.42859E+05 -30.415 8 SO3,gas 24.88 -53.00 -77.88 -19.469 0.10625E+06 -76.876 9 O2,gas 66.26 -18.21 -84.47 -56.310 0.11523E+06 -83.465 10 SO2,gas 4.15 -43.90 -48.05 -12.812 0.65549E+05 -47.047 11 HCl,gas 7.30 -15.57 -22.87 -11.437 0.31205E+05 -22.873 17 andradite 51.87 51.37 -0.50 -0.026 0.67990E+03 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13411E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15387E+04 35 diopside 21.68 19.21 -2.47 -0.247 0.33745E+04 36 hedenbergite 19.24 15.35 -3.89 -0.389 0.53075E+04 42 fayalite 19.91 16.16 -3.75 -0.536 0.51156E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65657E+04 49 hematite 18.00 16.06 -1.94 -0.235 0.26494E+04 50 iron 24.46 21.68 -2.77 -0.583 0.37796E+04 59 magnesioferrite 36.36 32.50 -3.87 -0.316 0.52745E+04 62 monticellite 32.00 28.21 -3.79 -0.541 0.51678E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.58 -3.19 -0.797 0.43508E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.64 -0.236 0.87382E+03 91 walstromite 14.76 11.77 -2.99 -0.597 0.40751E+04 92 wollastonite 13.43 11.77 -1.66 -0.332 0.22661E+04 93 pseudo-wollastonite 14.17 11.77 -2.40 -0.480 0.32770E+04 94 akaganeite 10.87 8.03 -2.84 -0.614 0.38758E+04 101 jennite 29.46 25.63 -3.83 -0.493 0.52256E+04 102 portlandite 22.80 20.77 -2.03 -0.407 0.27731E+04 103 tobermorite 11.34 8.30 -3.04 -0.829 0.41429E+04 106 ferrous-oxide 13.53 12.58 -0.95 -0.238 0.13003E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 29.4990000 g New total amount of reactant added: 30.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3830E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 30.4990000 Water: Moles liquid = 0.5525E+02 kg liquid = 0.9954E+00 Moles total = 0.5545E+02 kg total = 0.9989E+00 Activity = 0.9999 Stoichiometric ionic strength = .5388983E-02 Osmotic coef. = 0.9473 True ionic strength = .9778566E-02 Chg. balance for total moles = -.3830E-13 Max. difference allowed = 0.1656E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.19934E-11 -11.7004 0.17752E-11 -11.7507 0.89054E+00 -0.0503 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.16623E-03 -3.7793 0.14743E-03 -3.8314 0.88695E+00 -0.0521 4 SO4-- 0.43694E-29 -29.3596 0.28743E-29 -29.5415 0.65784E+00 -0.1819 5 HCO3- 0.22784E-23 -23.6424 0.20215E-23 -23.6943 0.88725E+00 -0.0520 6 HS- 0.16352E-04 -4.7864 0.14504E-04 -4.8385 0.88697E+00 -0.0521 7 H4SiO4 0.99653E-09 -9.0015 0.99653E-09 -9.0015 0.10000E+01 0.0000 8 Ca++ 0.31033E-02 -2.5082 0.20357E-02 -2.6913 0.65598E+00 -0.1831 9 Mg++ 0.13165E-06 -6.8806 0.86243E-07 -7.0643 0.65510E+00 -0.1837 10 Fe++ 0.18477E-10 -10.7334 0.12108E-10 -10.9169 0.65530E+00 -0.1836 11 Na+ 0.27869E-03 -3.5549 0.24713E-03 -3.6071 0.88678E+00 -0.0522 12 HSiO3- 0.91369E-07 -7.0392 0.81040E-07 -7.0913 0.88695E+00 -0.0521 13 Ca(HSiO3)+ 0.18986E-08 -8.7216 0.16846E-08 -8.7735 0.88728E+00 -0.0519 14 Mg(HSiO3)+ 0.14303E-12 -12.8446 0.12691E-12 -12.8965 0.88728E+00 -0.0519 15 NaHSiO3,aq 0.13536E-08 -8.8685 0.13536E-08 -8.8685 0.10000E+01 0.0000 16 CH4,aq 0.13131E-04 -4.8817 0.13114E-04 -4.8823 0.99875E+00 -0.0005 17 C2H6,aq 0.28829E-19 -19.5402 0.28793E-19 -19.5407 0.99875E+00 -0.0005 26 CaCl+ 0.17221E-06 -6.7639 0.15280E-06 -6.8159 0.88728E+00 -0.0519 27 CaCl2,aq 0.99903E-11 -11.0004 0.99903E-11 -11.0004 0.10000E+01 0.0000 28 CaOH+ 0.18931E-03 -3.7228 0.16797E-03 -3.7748 0.88728E+00 -0.0519 30 HCl,aq 0.51333E-16 -16.2896 0.51333E-16 -16.2896 0.10000E+01 0.0000 35 FeCl+ 0.13881E-14 -14.8576 0.12316E-14 -14.9095 0.88728E+00 -0.0519 38 FeO,aq 0.15166E-07 -7.8191 0.15166E-07 -7.8191 0.10000E+01 0.0000 39 FeOH+ 0.37399E-08 -8.4271 0.33183E-08 -8.4791 0.88728E+00 -0.0519 40 HFeO2- 0.15304E-04 -4.8152 0.13574E-04 -4.8673 0.88695E+00 -0.0521 41 FeO+ 0.76514E-18 -18.1163 0.67890E-18 -18.1682 0.88728E+00 -0.0519 43 FeO2- 0.25754E-10 -10.5891 0.22843E-10 -10.6413 0.88695E+00 -0.0521 44 HFeO2,aq 0.16202E-12 -12.7904 0.16202E-12 -12.7904 0.10000E+01 0.0000 45 H2,aq 0.38526E-02 -2.4142 0.38478E-02 -2.4148 0.99875E+00 -0.0005 48 MgCl+ 0.10478E-10 -10.9797 0.92972E-11 -11.0316 0.88728E+00 -0.0519 49 MgOH+ 0.11355E-06 -6.9448 0.10075E-06 -6.9967 0.88728E+00 -0.0519 50 NaCl,aq 0.60721E-08 -8.2167 0.60721E-08 -8.2167 0.10000E+01 0.0000 51 NaOH,aq 0.87298E-06 -6.0590 0.87298E-06 -6.0590 0.10000E+01 0.0000 53 OH- 0.64772E-02 -2.1886 0.57441E-02 -2.2408 0.88682E+00 -0.0522 56 H2S,aq 0.24944E-09 -9.6030 0.24913E-09 -9.6036 0.99875E+00 -0.0005 57 S2-2 0.12016E-19 -19.9202 0.78991E-20 -20.1024 0.65737E+00 -0.1822 Charge balance for all species = -.3846E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1993439E-11 -.7676656E-02 -.7735556E+01 0.0000 2 H2O 0.1000000E+01 0.5551881E+02 0.9999227E+06 0.0000 3 Cl- 0.1662251E-03 0.1664034E-03 0.5897934E+01 7.9193 4 SO4-- 0.4369368E-29 -.9762775E-03 -.9375790E+02 -6.0400 5 HCO3- 0.2278427E-23 0.1313070E-04 0.8009861E+00 -11.9436 6 HS- 0.1635215E-04 0.9926299E-03 0.3281955E+02 6.9122 7 H4SiO4 0.9965328E-09 0.9561818E-07 0.9187941E-02 -9.0015 8 Ca++ 0.3103294E-02 0.3292782E-02 0.1319331E+03 20.8102 9 Mg++ 0.1316472E-06 0.2452088E-06 0.5959934E-02 16.4372 10 Fe++ 0.1847662E-10 0.1532281E-04 0.8555059E+00 12.5845 11 Na+ 0.2786853E-03 0.2795657E-03 0.6425454E+01 8.1437 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7659343E+00 -.7641168E-02 -.7582931E+00 0.0000000E+00 2 H2O 0.5544506E+02 0.5526216E+02 0.1829030E+00 0.0000000E+00 3 Cl- 0.1656341E-03 0.1656341E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6653971E-03 -.9717644E-03 0.1637161E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4022426E-03 0.9880412E-03 -.1390284E-02 0.0000000E+00 7 H4SiO4 0.2228539E+00 0.9517615E-07 0.2228538E+00 0.0000000E+00 8 Ca++ 0.3277560E-02 0.3277560E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3471984E+00 0.2440752E-06 0.3471982E+00 0.0000000E+00 10 Fe++ 0.3290564E-01 0.1525197E-04 0.3289039E-01 0.0000000E+00 11 Na+ 0.2782733E-03 0.2782733E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.995641E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 30.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2592E-01 -1.586 1.512 0.179 4.402 0.6384 greenalite 0.4333E-02 -2.363 1.611 0.207 4.690 0.5190 lizardite 0.1071 -0.970 29.68 1.472 86.43 11.40 magnetite 0.6549E-02 -2.184 1.516 0.181 4.415 0.2915 troilite-low 0.2469E-03 -3.608 0.2170E-01 -1.664 0.6320E-01 0.4488E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3888E-01 0.3888E-01 1.0000 -1.410 lizardite 0.9611E+00 0.9611E+00 1.0000 -0.017 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 34.336567 g Volume = 12.854369 cm3 Porosity: 2.6155% V(tot) - V(min): 0.34523E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 30.4990000 g log = 1.4843 Original solution: 999.9993000 g Original solution / Rock added: 32.79 (Water/Rock Ratio), log = 1.5157 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 4.9835 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7160E-02 0.8686 0.3099E-01 0.3568E-01 CO2,gas 0.4474E-28 1.0464 0.2333E-27 0.2230E-27 CH4,gas 0.2047E-02 1.0758 0.1097E-01 0.1020E-01 H2,gas 0.9908E+00 1.0033 0.4954E+01 0.4938E+01 H2S,gas 0.4290E-09 0.9663 0.2066E-08 0.2138E-08 S2,gas 0.1359E-44 1.0000 0.6772E-44 0.6772E-44 CO,gas 0.7211E-31 1.0000 0.3594E-30 0.3594E-30 SO3,gas 0.2419E-77 1.0000 0.1205E-76 0.1205E-76 O2,gas 0.1190E-18 1.0000 0.5931E-18 0.5931E-18 SO2,gas 0.1671E-47 1.0000 0.8328E-47 0.8328E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.45 -28.63 -9.544 0.39062E+05 -27.632 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40378E+04 -1.960 4 H2,gas 9.42 9.11 -0.31 -0.174 0.41619E+03 0.695 5 H2S,gas -6.90 -16.59 -9.68 -4.842 0.13213E+05 -8.685 6 S2,gas -6.24 -51.41 -45.17 -6.949 0.61624E+05 -44.169 7 CO,gas 5.11 -26.33 -31.44 -9.675 0.42899E+05 -30.444 8 SO3,gas 24.88 -53.04 -77.92 -19.480 0.10630E+06 -76.919 9 O2,gas 66.26 -18.23 -84.48 -56.323 0.11526E+06 -83.485 10 SO2,gas 4.15 -43.93 -48.08 -12.821 0.65594E+05 -47.079 11 HCl,gas 7.30 -15.58 -22.88 -11.442 0.31221E+05 -22.885 17 andradite 51.87 51.48 -0.39 -0.020 0.52800E+03 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13417E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15397E+04 35 diopside 21.68 19.24 -2.44 -0.244 0.33226E+04 36 hedenbergite 19.24 15.39 -3.85 -0.385 0.52512E+04 42 fayalite 19.91 16.17 -3.74 -0.535 0.51069E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65660E+04 49 hematite 18.00 16.06 -1.95 -0.236 0.26538E+04 50 iron 24.46 21.70 -2.76 -0.580 0.37617E+04 59 magnesioferrite 36.36 32.49 -3.87 -0.316 0.52789E+04 62 monticellite 32.00 28.25 -3.75 -0.536 0.51157E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.58 -3.19 -0.796 0.43464E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.64 -0.236 0.87605E+03 91 walstromite 14.76 11.81 -2.95 -0.590 0.40230E+04 92 wollastonite 13.43 11.81 -1.62 -0.325 0.22139E+04 93 pseudo-wollastonite 14.17 11.81 -2.36 -0.473 0.32249E+04 94 akaganeite 10.87 8.03 -2.84 -0.615 0.38780E+04 101 jennite 29.46 25.69 -3.77 -0.485 0.51385E+04 102 portlandite 22.80 20.81 -1.99 -0.399 0.27207E+04 103 tobermorite 11.34 8.33 -3.00 -0.820 0.40996E+04 106 ferrous-oxide 13.53 12.58 -0.95 -0.237 0.12958E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 30.4990000 g New total amount of reactant added: 31.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3838E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 31.4990000 Water: Moles liquid = 0.5524E+02 kg liquid = 0.9952E+00 Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999 Stoichiometric ionic strength = .5576901E-02 Osmotic coef. = 0.9466 True ionic strength = .1008434E-01 Chg. balance for total moles = -.3838E-13 Max. difference allowed = 0.1665E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.19369E-11 -11.7129 0.17227E-11 -11.7638 0.88941E+00 -0.0509 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.16716E-03 -3.7769 0.14805E-03 -3.8296 0.88572E+00 -0.0527 4 SO4-- 0.42451E-29 -29.3721 0.27776E-29 -29.5563 0.65432E+00 -0.1842 5 HCO3- 0.21554E-23 -23.6665 0.19097E-23 -23.7190 0.88603E+00 -0.0526 6 HS- 0.16752E-04 -4.7759 0.14838E-04 -4.8286 0.88574E+00 -0.0527 7 H4SiO4 0.99611E-09 -9.0017 0.99611E-09 -9.0017 0.10000E+01 0.0000 8 Ca++ 0.32002E-02 -2.4948 0.20879E-02 -2.6803 0.65243E+00 -0.1855 9 Mg++ 0.12465E-06 -6.9043 0.81211E-07 -7.0904 0.65153E+00 -0.1861 10 Fe++ 0.17621E-10 -10.7540 0.11484E-10 -10.9399 0.65173E+00 -0.1859 11 Na+ 0.28258E-03 -3.5489 0.25024E-03 -3.6016 0.88554E+00 -0.0528 12 HSiO3- 0.94248E-07 -7.0257 0.83477E-07 -7.0784 0.88572E+00 -0.0527 13 Ca(HSiO3)+ 0.20086E-08 -8.6971 0.17797E-08 -8.7496 0.88606E+00 -0.0525 14 Mg(HSiO3)+ 0.13893E-12 -12.8572 0.12310E-12 -12.9097 0.88606E+00 -0.0525 15 NaHSiO3,aq 0.14118E-08 -8.8502 0.14118E-08 -8.8502 0.10000E+01 0.0000 16 CH4,aq 0.13133E-04 -4.8816 0.13116E-04 -4.8822 0.99871E+00 -0.0006 17 C2H6,aq 0.28215E-19 -19.5495 0.28179E-19 -19.5501 0.99871E+00 -0.0006 26 CaCl+ 0.17762E-06 -6.7505 0.15738E-06 -6.8030 0.88606E+00 -0.0525 27 CaCl2,aq 0.10333E-10 -10.9858 0.10333E-10 -10.9858 0.10000E+01 0.0000 28 CaOH+ 0.20037E-03 -3.6982 0.17754E-03 -3.7507 0.88606E+00 -0.0525 30 HCl,aq 0.50023E-16 -16.3008 0.50023E-16 -16.3008 0.10000E+01 0.0000 35 FeCl+ 0.13240E-14 -14.8781 0.11731E-14 -14.9307 0.88606E+00 -0.0525 38 FeO,aq 0.15277E-07 -7.8160 0.15277E-07 -7.8160 0.10000E+01 0.0000 39 FeOH+ 0.36606E-08 -8.4364 0.32435E-08 -8.4890 0.88606E+00 -0.0525 40 HFeO2- 0.15908E-04 -4.7984 0.14090E-04 -4.8511 0.88572E+00 -0.0527 41 FeO+ 0.74082E-18 -18.1303 0.65641E-18 -18.1828 0.88606E+00 -0.0525 43 FeO2- 0.26481E-10 -10.5771 0.23455E-10 -10.6298 0.88572E+00 -0.0527 44 HFeO2,aq 0.16143E-12 -12.7920 0.16143E-12 -12.7920 0.10000E+01 0.0000 45 H2,aq 0.39375E-02 -2.4048 0.39325E-02 -2.4053 0.99871E+00 -0.0006 48 MgCl+ 0.99223E-11 -11.0034 0.87917E-11 -11.0559 0.88606E+00 -0.0525 49 MgOH+ 0.11034E-06 -6.9573 0.97769E-07 -7.0098 0.88606E+00 -0.0525 50 NaCl,aq 0.61744E-08 -8.2094 0.61744E-08 -8.2094 0.10000E+01 0.0000 51 NaOH,aq 0.91093E-06 -6.0405 0.91093E-06 -6.0405 0.10000E+01 0.0000 53 OH- 0.66841E-02 -2.1750 0.59193E-02 -2.2277 0.88559E+00 -0.0528 56 H2S,aq 0.24764E-09 -9.6062 0.24732E-09 -9.6067 0.99871E+00 -0.0006 57 S2-2 0.12372E-19 -19.9075 0.80896E-20 -20.0921 0.65385E+00 -0.1845 Charge balance for all species = -.3903E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1936882E-11 -.7917700E-02 -.7978383E+01 0.0000 2 H2O 0.1000000E+01 0.5551912E+02 0.9999198E+06 0.0000 3 Cl- 0.1671564E-03 0.1673402E-03 0.5931089E+01 7.9342 4 SO4-- 0.4245057E-29 -.9975175E-03 -.9579691E+02 -6.0287 5 HCO3- 0.2155356E-23 0.1313272E-04 0.8011024E+00 -11.9552 6 HS- 0.1675246E-04 0.1014270E-02 0.3353477E+02 6.9352 7 H4SiO4 0.9961052E-09 0.9866440E-07 0.9480573E-02 -9.0017 8 Ca++ 0.3200241E-02 0.3400791E-02 0.1362596E+03 20.8473 9 Mg++ 0.1246465E-06 0.2349977E-06 0.5711702E-02 16.4372 10 Fe++ 0.1762133E-10 0.1592670E-04 0.8892149E+00 12.5877 11 Na+ 0.2825844E-03 0.2835029E-03 0.6515891E+01 8.1622 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.7910482E+00 -.7879887E-02 -.7831683E+00 0.0000000E+00 2 H2O 0.5544301E+02 0.5525397E+02 0.1890418E+00 0.0000000E+00 3 Cl- 0.1665410E-03 0.1665410E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.6863778E-03 -.9927536E-03 0.1679131E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4154313E-03 0.1009426E-02 -.1424858E-02 0.0000000E+00 7 H4SiO4 0.2301608E+00 0.9819320E-07 0.2301607E+00 0.0000000E+00 8 Ca++ 0.3384550E-02 0.3384550E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3585824E+00 0.2338754E-06 0.3585821E+00 0.0000000E+00 10 Fe++ 0.3398455E-01 0.1585064E-04 0.3396870E-01 0.0000000E+00 11 Na+ 0.2821489E-03 0.2821489E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.995497E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 31.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2691E-01 -1.570 1.569 0.196 4.425 0.6628 greenalite 0.4522E-02 -2.345 1.681 0.226 4.739 0.5417 lizardite 0.1106 -0.956 30.64 1.486 86.39 11.77 magnetite 0.6717E-02 -2.173 1.555 0.192 4.384 0.2990 troilite-low 0.2543E-03 -3.595 0.2235E-01 -1.651 0.6303E-01 0.4623E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3929E-01 0.3929E-01 1.0000 -1.406 lizardite 0.9607E+00 0.9607E+00 1.0000 -0.017 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 35.464172 g Volume = 13.277843 cm3 Porosity: 2.3659% V(tot) - V(min): 0.32176E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 31.4990000 g log = 1.4983 Original solution: 999.9993000 g Original solution / Rock added: 31.75 (Water/Rock Ratio), log = 1.5017 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.0919 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.7030E-02 0.8659 0.3099E-01 0.3579E-01 CO2,gas 0.4009E-28 1.0478 0.2139E-27 0.2041E-27 CH4,gas 0.2000E-02 1.0778 0.1098E-01 0.1018E-01 H2,gas 0.9910E+00 1.0034 0.5063E+01 0.5046E+01 H2S,gas 0.4171E-09 0.9655 0.2051E-08 0.2124E-08 S2,gas 0.1255E-44 1.0000 0.6390E-44 0.6390E-44 CO,gas 0.6612E-31 1.0000 0.3367E-30 0.3367E-30 SO3,gas 0.2154E-77 1.0000 0.1097E-76 0.1097E-76 O2,gas 0.1115E-18 1.0000 0.5679E-18 0.5679E-18 SO2,gas 0.1521E-47 1.0000 0.7745E-47 0.7745E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.48 -28.67 -9.557 0.39114E+05 -27.670 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40377E+04 -1.960 4 H2,gas 9.42 9.12 -0.30 -0.169 0.40330E+03 0.704 5 H2S,gas -6.90 -16.59 -9.69 -4.844 0.13217E+05 -8.688 6 S2,gas -6.24 -51.43 -45.19 -6.953 0.61658E+05 -44.195 7 CO,gas 5.11 -26.36 -31.47 -9.684 0.42938E+05 -30.473 8 SO3,gas 24.88 -53.08 -77.96 -19.490 0.10636E+06 -76.960 9 O2,gas 66.26 -18.25 -84.50 -56.336 0.11529E+06 -83.504 10 SO2,gas 4.15 -43.96 -48.11 -12.830 0.65637E+05 -47.111 11 HCl,gas 7.30 -15.59 -22.90 -11.448 0.31237E+05 -22.896 17 andradite 51.87 51.59 -0.28 -0.015 0.38118E+03 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13422E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15407E+04 35 diopside 21.68 19.28 -2.40 -0.240 0.32725E+04 36 hedenbergite 19.24 15.43 -3.81 -0.381 0.51968E+04 42 fayalite 19.91 16.17 -3.74 -0.534 0.50985E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65662E+04 49 hematite 18.00 16.05 -1.95 -0.236 0.26581E+04 50 iron 24.46 21.71 -2.74 -0.578 0.37445E+04 59 magnesioferrite 36.36 32.49 -3.87 -0.316 0.52832E+04 62 monticellite 32.00 28.28 -3.71 -0.530 0.50653E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.59 -3.18 -0.796 0.43421E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.64 -0.237 0.87818E+03 91 walstromite 14.76 11.85 -2.91 -0.582 0.39726E+04 92 wollastonite 13.43 11.85 -1.59 -0.317 0.21636E+04 93 pseudo-wollastonite 14.17 11.85 -2.33 -0.465 0.31745E+04 94 akaganeite 10.87 8.03 -2.84 -0.615 0.38802E+04 101 jennite 29.46 25.75 -3.70 -0.477 0.50544E+04 102 portlandite 22.80 20.85 -1.96 -0.391 0.26701E+04 103 tobermorite 11.34 8.36 -2.97 -0.812 0.40576E+04 106 ferrous-oxide 13.53 12.59 -0.95 -0.237 0.12915E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 31.4990000 g New total amount of reactant added: 32.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3835E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 32.4990000 Water: Moles liquid = 0.5523E+02 kg liquid = 0.9951E+00 Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999 Stoichiometric ionic strength = .5765468E-02 Osmotic coef. = 0.9458 True ionic strength = .1038972E-01 Chg. balance for total moles = -.3835E-13 Max. difference allowed = 0.1674E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.18837E-11 -11.7250 0.16733E-11 -11.7764 0.88830E+00 -0.0514 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.16809E-03 -3.7745 0.14868E-03 -3.8278 0.88451E+00 -0.0533 4 SO4-- 0.41311E-29 -29.3839 0.26889E-29 -29.5704 0.65090E+00 -0.1865 5 HCO3- 0.20439E-23 -23.6896 0.18085E-23 -23.7427 0.88483E+00 -0.0531 6 HS- 0.17151E-04 -4.7657 0.15170E-04 -4.8190 0.88454E+00 -0.0533 7 H4SiO4 0.99569E-09 -9.0019 0.99569E-09 -9.0019 0.10000E+01 0.0000 8 Ca++ 0.32970E-02 -2.4819 0.21396E-02 -2.6697 0.64896E+00 -0.1878 9 Mg++ 0.11823E-06 -6.9273 0.76620E-07 -7.1157 0.64805E+00 -0.1884 10 Fe++ 0.16831E-10 -10.7739 0.10911E-10 -10.9621 0.64826E+00 -0.1883 11 Na+ 0.28648E-03 -3.5429 0.25335E-03 -3.5963 0.88433E+00 -0.0534 12 HSiO3- 0.97122E-07 -7.0127 0.85906E-07 -7.0660 0.88451E+00 -0.0533 13 Ca(HSiO3)+ 0.21211E-08 -8.6734 0.18769E-08 -8.7266 0.88486E+00 -0.0531 14 Mg(HSiO3)+ 0.13507E-12 -12.8694 0.11952E-12 -12.9226 0.88486E+00 -0.0531 15 NaHSiO3,aq 0.14709E-08 -8.8324 0.14709E-08 -8.8324 0.10000E+01 0.0000 16 CH4,aq 0.13135E-04 -4.8816 0.13117E-04 -4.8822 0.99867E+00 -0.0006 17 C2H6,aq 0.27638E-19 -19.5585 0.27602E-19 -19.5591 0.99867E+00 -0.0006 26 CaCl+ 0.18303E-06 -6.7375 0.16195E-06 -6.7906 0.88486E+00 -0.0531 27 CaCl2,aq 0.10678E-10 -10.9715 0.10678E-10 -10.9715 0.10000E+01 0.0000 28 CaOH+ 0.21168E-03 -3.6743 0.18731E-03 -3.7274 0.88486E+00 -0.0531 30 HCl,aq 0.48793E-16 -16.3116 0.48793E-16 -16.3116 0.10000E+01 0.0000 35 FeCl+ 0.12649E-14 -14.8980 0.11192E-14 -14.9511 0.88486E+00 -0.0531 38 FeO,aq 0.15384E-07 -7.8129 0.15384E-07 -7.8129 0.10000E+01 0.0000 39 FeOH+ 0.35854E-08 -8.4455 0.31726E-08 -8.4986 0.88486E+00 -0.0531 40 HFeO2- 0.16514E-04 -4.7821 0.14607E-04 -4.8354 0.88451E+00 -0.0533 41 FeO+ 0.71804E-18 -18.1438 0.63537E-18 -18.1970 0.88486E+00 -0.0531 43 FeO2- 0.27205E-10 -10.5654 0.24063E-10 -10.6187 0.88451E+00 -0.0533 44 HFeO2,aq 0.16087E-12 -12.7935 0.16087E-12 -12.7935 0.10000E+01 0.0000 45 H2,aq 0.40210E-02 -2.3957 0.40156E-02 -2.3963 0.99867E+00 -0.0006 48 MgCl+ 0.94134E-11 -11.0263 0.83295E-11 -11.0794 0.88486E+00 -0.0531 49 MgOH+ 0.10732E-06 -6.9693 0.94965E-07 -7.0224 0.88486E+00 -0.0531 50 NaCl,aq 0.62773E-08 -8.2022 0.62773E-08 -8.2022 0.10000E+01 0.0000 51 NaOH,aq 0.94947E-06 -6.0225 0.94947E-06 -6.0225 0.10000E+01 0.0000 53 OH- 0.68908E-02 -2.1617 0.60941E-02 -2.2151 0.88438E+00 -0.0534 56 H2S,aq 0.24593E-09 -9.6092 0.24560E-09 -9.6098 0.99867E+00 -0.0006 57 S2-2 0.12731E-19 -19.8951 0.82806E-20 -20.0819 0.65041E+00 -0.1868 Charge balance for all species = -.3850E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1883681E-11 -.8158437E-02 -.8220895E+01 0.0000 2 H2O 0.1000000E+01 0.5551942E+02 0.9999169E+06 0.0000 3 Cl- 0.1680880E-03 0.1682774E-03 0.5964254E+01 7.9487 4 SO4-- 0.4131102E-29 -.1018373E-02 -.9779893E+02 -6.0176 5 HCO3- 0.2043850E-23 0.1313474E-04 0.8012189E+00 -11.9663 6 HS- 0.1715052E-04 0.1035524E-02 0.3423718E+02 6.9574 7 H4SiO4 0.9956901E-09 0.1017101E-06 0.9773153E-02 -9.0019 8 Ca++ 0.3296969E-02 0.3508834E-02 0.1405874E+03 20.8832 9 Mg++ 0.1182311E-06 0.2255625E-06 0.5482329E-02 16.4372 10 Fe++ 0.1683121E-10 0.1653346E-04 0.9230838E+00 12.5907 11 Na+ 0.2864841E-03 0.2874413E-03 0.6606353E+01 8.1801 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8161620E+00 -.8118226E-02 -.8080438E+00 0.0000000E+00 2 H2O 0.5544096E+02 0.5524578E+02 0.1951852E+00 0.0000000E+00 3 Cl- 0.1674479E-03 0.1674479E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7073586E-03 -.1013353E-02 0.1720712E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4286200E-03 0.1030420E-02 -.1459040E-02 0.0000000E+00 7 H4SiO4 0.2374677E+00 0.1012088E-06 0.2374676E+00 0.0000000E+00 8 Ca++ 0.3491540E-02 0.3491540E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3699663E+00 0.2244508E-06 0.3699661E+00 0.0000000E+00 10 Fe++ 0.3506346E-01 0.1645197E-04 0.3504701E-01 0.0000000E+00 11 Na+ 0.2860245E-03 0.2860245E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.995352E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 32.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2790E-01 -1.554 1.627 0.212 4.448 0.6873 greenalite 0.4712E-02 -2.327 1.752 0.243 4.787 0.5645 lizardite 0.1140 -0.943 31.60 1.500 86.35 12.14 magnetite 0.6883E-02 -2.162 1.593 0.202 4.354 0.3064 troilite-low 0.2617E-03 -3.582 0.2300E-01 -1.638 0.6286E-01 0.4757E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.3969E-01 0.3969E-01 1.0000 -1.401 lizardite 0.9603E+00 0.9603E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 36.591836 g Volume = 13.701384 cm3 Porosity: 2.1302% V(tot) - V(min): 0.29822E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 32.4990000 g log = 1.5119 Original solution: 999.9993000 g Original solution / Rock added: 30.77 (Water/Rock Ratio), log = 1.4881 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.1983 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6907E-02 0.8632 0.3099E-01 0.3591E-01 CO2,gas 0.3607E-28 1.0493 0.1967E-27 0.1875E-27 CH4,gas 0.1956E-02 1.0798 0.1098E-01 0.1017E-01 H2,gas 0.9911E+00 1.0034 0.5170E+01 0.5152E+01 H2S,gas 0.4060E-09 0.9648 0.2037E-08 0.2111E-08 S2,gas 0.1163E-44 1.0000 0.6043E-44 0.6043E-44 CO,gas 0.6084E-31 1.0000 0.3162E-30 0.3162E-30 SO3,gas 0.1927E-77 1.0000 0.1002E-76 0.1002E-76 O2,gas 0.1048E-18 1.0000 0.5446E-18 0.5446E-18 SO2,gas 0.1390E-47 1.0000 0.7223E-47 0.7223E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.52 -28.71 -9.569 0.39163E+05 -27.706 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40377E+04 -1.960 4 H2,gas 9.42 9.13 -0.29 -0.164 0.39090E+03 0.713 5 H2S,gas -6.90 -16.60 -9.69 -4.846 0.13221E+05 -8.691 6 S2,gas -6.24 -51.45 -45.22 -6.957 0.61691E+05 -44.219 7 CO,gas 5.11 -26.39 -31.50 -9.692 0.42975E+05 -30.500 8 SO3,gas 24.88 -53.12 -78.00 -19.500 0.10641E+06 -76.999 9 O2,gas 66.26 -18.26 -84.52 -56.348 0.11531E+06 -83.522 10 SO2,gas 4.15 -43.99 -48.14 -12.838 0.65678E+05 -47.141 11 HCl,gas 7.30 -15.60 -22.91 -11.453 0.31251E+05 -22.907 17 andradite 51.87 51.69 -0.18 -0.009 0.23914E+03 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13426E+04 27 chlorite-Al-free 63.75 62.62 -1.13 -0.047 0.15417E+04 35 diopside 21.68 19.32 -2.36 -0.236 0.32240E+04 36 hedenbergite 19.24 15.47 -3.77 -0.377 0.51442E+04 42 fayalite 19.91 16.18 -3.73 -0.533 0.50905E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65665E+04 49 hematite 18.00 16.05 -1.95 -0.237 0.26623E+04 50 iron 24.46 21.72 -2.73 -0.575 0.37279E+04 59 magnesioferrite 36.36 32.49 -3.88 -0.316 0.52874E+04 62 monticellite 32.00 28.32 -3.68 -0.525 0.50166E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.59 -3.18 -0.795 0.43379E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.65 -0.237 0.88024E+03 91 walstromite 14.76 11.88 -2.88 -0.575 0.39239E+04 92 wollastonite 13.43 11.88 -1.55 -0.310 0.21149E+04 93 pseudo-wollastonite 14.17 11.88 -2.29 -0.458 0.31258E+04 94 akaganeite 10.87 8.02 -2.85 -0.615 0.38822E+04 101 jennite 29.46 25.81 -3.65 -0.469 0.49730E+04 102 portlandite 22.80 20.88 -1.92 -0.384 0.26211E+04 103 tobermorite 11.34 8.39 -2.94 -0.803 0.40171E+04 106 ferrous-oxide 13.53 12.59 -0.94 -0.236 0.12874E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 32.4990000 g New total amount of reactant added: 33.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3843E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 33.4990000 Water: Moles liquid = 0.5523E+02 kg liquid = 0.9949E+00 Moles total = 0.5544E+02 kg total = 0.9988E+00 Activity = 0.9999 Stoichiometric ionic strength = .5954664E-02 Osmotic coef. = 0.9451 True ionic strength = .1069470E-01 Chg. balance for total moles = -.3843E-13 Max. difference allowed = 0.1684E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.18335E-11 -11.7367 0.16267E-11 -11.7887 0.88722E+00 -0.0520 2 H2O 0.99993E+00 0.0000 0.99993E+00 0.0000 3 Cl- 0.16902E-03 -3.7721 0.14930E-03 -3.8259 0.88334E+00 -0.0539 4 SO4-- 0.40264E-29 -29.3951 0.26073E-29 -29.5838 0.64756E+00 -0.1887 5 HCO3- 0.19425E-23 -23.7116 0.17165E-23 -23.7654 0.88366E+00 -0.0537 6 HS- 0.17546E-04 -4.7558 0.15500E-04 -4.8097 0.88336E+00 -0.0539 7 H4SiO4 0.99529E-09 -9.0021 0.99529E-09 -9.0021 0.10000E+01 0.0000 8 Ca++ 0.33935E-02 -2.4694 0.21908E-02 -2.6594 0.64558E+00 -0.1900 9 Mg++ 0.11234E-06 -6.9495 0.72419E-07 -7.1401 0.64466E+00 -0.1907 10 Fe++ 0.16099E-10 -10.7932 0.10382E-10 -10.9837 0.64487E+00 -0.1905 11 Na+ 0.29038E-03 -3.5370 0.25645E-03 -3.5910 0.88315E+00 -0.0540 12 HSiO3- 0.99993E-07 -7.0000 0.88328E-07 -7.0539 0.88334E+00 -0.0539 13 Ca(HSiO3)+ 0.22360E-08 -8.6505 0.19759E-08 -8.7042 0.88369E+00 -0.0537 14 Mg(HSiO3)+ 0.13144E-12 -12.8813 0.11615E-12 -12.9350 0.88369E+00 -0.0537 15 NaHSiO3,aq 0.15309E-08 -8.8150 0.15309E-08 -8.8150 0.10000E+01 0.0000 16 CH4,aq 0.13137E-04 -4.8815 0.13119E-04 -4.8821 0.99862E+00 -0.0006 17 C2H6,aq 0.27095E-19 -19.5671 0.27058E-19 -19.5677 0.99862E+00 -0.0006 26 CaCl+ 0.18844E-06 -6.7248 0.16653E-06 -6.7785 0.88369E+00 -0.0537 27 CaCl2,aq 0.11026E-10 -10.9576 0.11026E-10 -10.9576 0.10000E+01 0.0000 28 CaOH+ 0.22324E-03 -3.6512 0.19727E-03 -3.7049 0.88369E+00 -0.0537 30 HCl,aq 0.47635E-16 -16.3221 0.47635E-16 -16.3221 0.10000E+01 0.0000 35 FeCl+ 0.12102E-14 -14.9171 0.10695E-14 -14.9708 0.88369E+00 -0.0537 38 FeO,aq 0.15487E-07 -7.8100 0.15487E-07 -7.8100 0.10000E+01 0.0000 39 FeOH+ 0.35138E-08 -8.4542 0.31051E-08 -8.5079 0.88369E+00 -0.0537 40 HFeO2- 0.17124E-04 -4.7664 0.15126E-04 -4.8203 0.88334E+00 -0.0539 41 FeO+ 0.69666E-18 -18.1570 0.61563E-18 -18.2107 0.88369E+00 -0.0537 43 FeO2- 0.27926E-10 -10.5540 0.24668E-10 -10.6079 0.88334E+00 -0.0539 44 HFeO2,aq 0.16033E-12 -12.7950 0.16033E-12 -12.7950 0.10000E+01 0.0000 45 H2,aq 0.41029E-02 -2.3869 0.40972E-02 -2.3875 0.99862E+00 -0.0006 48 MgCl+ 0.89465E-11 -11.0483 0.79059E-11 -11.1020 0.88369E+00 -0.0537 49 MgOH+ 0.10448E-06 -6.9810 0.92324E-07 -7.0347 0.88369E+00 -0.0537 50 NaCl,aq 0.63810E-08 -8.1951 0.63810E-08 -8.1951 0.10000E+01 0.0000 51 NaOH,aq 0.98859E-06 -6.0050 0.98859E-06 -6.0050 0.10000E+01 0.0000 53 OH- 0.70973E-02 -2.1489 0.62684E-02 -2.2028 0.88321E+00 -0.0539 56 H2S,aq 0.24430E-09 -9.6121 0.24396E-09 -9.6127 0.99862E+00 -0.0006 57 S2-2 0.13093E-19 -19.8830 0.84720E-20 -20.0720 0.64706E+00 -0.1891 Charge balance for all species = -.3866E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1833541E-11 -.8398879E-02 -.8463107E+01 0.0000 2 H2O 0.1000000E+01 0.5551972E+02 0.9999139E+06 0.0000 3 Cl- 0.1690199E-03 0.1692148E-03 0.5997429E+01 7.9627 4 SO4-- 0.4026369E-29 -.1038857E-02 -.9976525E+02 -6.0064 5 HCO3- 0.1942468E-23 0.1313676E-04 0.8013354E+00 -11.9767 6 HS- 0.1754643E-04 0.1056403E-02 0.3492722E+02 6.9790 7 H4SiO4 0.9952870E-09 0.1047554E-06 0.1006568E-01 -9.0021 8 Ca++ 0.3393482E-02 0.3616910E-02 0.1449164E+03 20.9180 9 Mg++ 0.1123358E-06 0.2168212E-06 0.5269825E-02 16.4372 10 Fe++ 0.1609949E-10 0.1714298E-04 0.9571059E+00 12.5936 11 Na+ 0.2903844E-03 0.2913809E-03 0.6696843E+01 8.1977 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8412759E+00 -.8356197E-02 -.8329197E+00 0.0000000E+00 2 H2O 0.5543891E+02 0.5523758E+02 0.2013331E+00 0.0000000E+00 3 Cl- 0.1683549E-03 0.1683549E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7283394E-03 -.1033577E-02 0.1761917E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4418087E-03 0.1051035E-02 -.1492844E-02 0.0000000E+00 7 H4SiO4 0.2447747E+00 0.1042231E-06 0.2447745E+00 0.0000000E+00 8 Ca++ 0.3598530E-02 0.3598530E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3813502E+00 0.2157193E-06 0.3813500E+00 0.0000000E+00 10 Fe++ 0.3614237E-01 0.1705586E-04 0.3612531E-01 0.0000000E+00 11 Na+ 0.2899001E-03 0.2899001E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1943E-15 Mass of aqueous solution: 0.995207E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 33.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2890E-01 -1.539 1.686 0.227 4.469 0.7119 greenalite 0.4904E-02 -2.309 1.823 0.261 4.833 0.5875 lizardite 0.1175 -0.930 32.56 1.513 86.31 12.51 magnetite 0.7048E-02 -2.152 1.632 0.213 4.325 0.3138 troilite-low 0.2691E-03 -3.570 0.2365E-01 -1.626 0.6271E-01 0.4892E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4007E-01 0.4007E-01 1.0000 -1.397 lizardite 0.9599E+00 0.9599E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 37.719556 g Volume = 14.124989 cm3 Porosity: 1.9071% V(tot) - V(min): 0.27461E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 33.4990000 g log = 1.5250 Original solution: 999.9993000 g Original solution / Rock added: 29.85 (Water/Rock Ratio), log = 1.4750 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.3027 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6792E-02 0.8605 0.3099E-01 0.3602E-01 CO2,gas 0.3258E-28 1.0507 0.1815E-27 0.1728E-27 CH4,gas 0.1914E-02 1.0817 0.1098E-01 0.1015E-01 H2,gas 0.9913E+00 1.0035 0.5275E+01 0.5257E+01 H2S,gas 0.3957E-09 0.9641 0.2023E-08 0.2098E-08 S2,gas 0.1080E-44 1.0000 0.5727E-44 0.5727E-44 CO,gas 0.5615E-31 1.0000 0.2977E-30 0.2977E-30 SO3,gas 0.1731E-77 1.0000 0.9181E-77 0.9181E-77 O2,gas 0.9865E-19 1.0000 0.5231E-18 0.5231E-18 SO2,gas 0.1274E-47 1.0000 0.6755E-47 0.6755E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.55 -28.74 -9.580 0.39211E+05 -27.741 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40376E+04 -1.959 4 H2,gas 9.42 9.14 -0.28 -0.159 0.37898E+03 0.722 5 H2S,gas -6.90 -16.60 -9.69 -4.847 0.13225E+05 -8.694 6 S2,gas -6.24 -51.48 -45.24 -6.960 0.61723E+05 -44.242 7 CO,gas 5.11 -26.41 -31.53 -9.700 0.43011E+05 -30.526 8 SO3,gas 24.88 -53.16 -78.04 -19.509 0.10646E+06 -77.037 9 O2,gas 66.26 -18.28 -84.54 -56.360 0.11534E+06 -83.539 10 SO2,gas 4.15 -44.02 -48.17 -12.845 0.65718E+05 -47.170 11 HCl,gas 7.30 -15.61 -22.92 -11.459 0.31266E+05 -22.917 17 andradite 51.87 51.79 -0.07 -0.004 0.10157E+03 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13431E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15427E+04 35 diopside 21.68 19.35 -2.33 -0.233 0.31771E+04 36 hedenbergite 19.24 15.51 -3.73 -0.373 0.50933E+04 42 fayalite 19.91 16.19 -3.73 -0.532 0.50828E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65667E+04 49 hematite 18.00 16.05 -1.95 -0.237 0.26662E+04 50 iron 24.46 21.73 -2.72 -0.573 0.37120E+04 59 magnesioferrite 36.36 32.48 -3.88 -0.317 0.52913E+04 62 monticellite 32.00 28.35 -3.64 -0.520 0.49694E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.59 -3.18 -0.794 0.43339E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.65 -0.238 0.88221E+03 91 walstromite 14.76 11.92 -2.84 -0.568 0.38767E+04 92 wollastonite 13.43 11.92 -1.52 -0.303 0.20677E+04 93 pseudo-wollastonite 14.17 11.92 -2.26 -0.451 0.30786E+04 94 akaganeite 10.87 8.02 -2.85 -0.616 0.38842E+04 101 jennite 29.46 25.87 -3.59 -0.462 0.48942E+04 102 portlandite 22.80 20.92 -1.89 -0.377 0.25737E+04 103 tobermorite 11.34 8.42 -2.92 -0.796 0.39778E+04 106 ferrous-oxide 13.53 12.59 -0.94 -0.235 0.12834E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 33.4990000 g New total amount of reactant added: 34.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3852E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 34.4990000 Water: Moles liquid = 0.5522E+02 kg liquid = 0.9948E+00 Moles total = 0.5544E+02 kg total = 0.9987E+00 Activity = 0.9999 Stoichiometric ionic strength = .6144469E-02 Osmotic coef. = 0.9444 True ionic strength = .1099930E-01 Chg. balance for total moles = -.3852E-13 Max. difference allowed = 0.1693E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17862E-11 -11.7481 0.15829E-11 -11.8006 0.88616E+00 -0.0525 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.16995E-03 -3.7697 0.14993E-03 -3.8241 0.88218E+00 -0.0544 4 SO4-- 0.39299E-29 -29.4056 0.25320E-29 -29.5965 0.64430E+00 -0.1909 5 HCO3- 0.18500E-23 -23.7328 0.16326E-23 -23.7871 0.88251E+00 -0.0543 6 HS- 0.17940E-04 -4.7462 0.15827E-04 -4.8006 0.88221E+00 -0.0544 7 H4SiO4 0.99490E-09 -9.0022 0.99490E-09 -9.0022 0.10000E+01 0.0000 8 Ca++ 0.34898E-02 -2.4572 0.22415E-02 -2.6495 0.64229E+00 -0.1923 9 Mg++ 0.10690E-06 -6.9710 0.68563E-07 -7.1639 0.64135E+00 -0.1929 10 Fe++ 0.15420E-10 -10.8119 0.98930E-11 -11.0047 0.64156E+00 -0.1928 11 Na+ 0.29429E-03 -3.5312 0.25956E-03 -3.5858 0.88199E+00 -0.0545 12 HSiO3- 0.10286E-06 -6.9878 0.90741E-07 -7.0422 0.88218E+00 -0.0544 13 Ca(HSiO3)+ 0.23533E-08 -8.6283 0.20769E-08 -8.6826 0.88254E+00 -0.0543 14 Mg(HSiO3)+ 0.12801E-12 -12.8928 0.11297E-12 -12.9470 0.88254E+00 -0.0543 15 NaHSiO3,aq 0.15918E-08 -8.7981 0.15918E-08 -8.7981 0.10000E+01 0.0000 16 CH4,aq 0.13139E-04 -4.8814 0.13120E-04 -4.8821 0.99858E+00 -0.0006 17 C2H6,aq 0.26582E-19 -19.5754 0.26544E-19 -19.5760 0.99858E+00 -0.0006 26 CaCl+ 0.19386E-06 -6.7125 0.17109E-06 -6.7668 0.88254E+00 -0.0543 27 CaCl2,aq 0.11376E-10 -10.9440 0.11376E-10 -10.9440 0.10000E+01 0.0000 28 CaOH+ 0.23504E-03 -3.6289 0.20743E-03 -3.6831 0.88254E+00 -0.0543 30 HCl,aq 0.46545E-16 -16.3321 0.46545E-16 -16.3321 0.10000E+01 0.0000 35 FeCl+ 0.11596E-14 -14.9357 0.10234E-14 -14.9900 0.88254E+00 -0.0543 38 FeO,aq 0.15588E-07 -7.8072 0.15588E-07 -7.8072 0.10000E+01 0.0000 39 FeOH+ 0.34456E-08 -8.4627 0.30409E-08 -8.5170 0.88254E+00 -0.0543 40 HFeO2- 0.17736E-04 -4.7511 0.15646E-04 -4.8056 0.88218E+00 -0.0544 41 FeO+ 0.67656E-18 -18.1697 0.59709E-18 -18.2240 0.88254E+00 -0.0543 43 FeO2- 0.28646E-10 -10.5429 0.25271E-10 -10.5974 0.88218E+00 -0.0544 44 HFeO2,aq 0.15982E-12 -12.7964 0.15982E-12 -12.7964 0.10000E+01 0.0000 45 H2,aq 0.41834E-02 -2.3785 0.41774E-02 -2.3791 0.99858E+00 -0.0006 48 MgCl+ 0.85169E-11 -11.0697 0.75165E-11 -11.1240 0.88254E+00 -0.0543 49 MgOH+ 0.10179E-06 -6.9923 0.89833E-07 -7.0466 0.88254E+00 -0.0543 50 NaCl,aq 0.64854E-08 -8.1881 0.64854E-08 -8.1881 0.10000E+01 0.0000 51 NaOH,aq 0.10283E-05 -5.9879 0.10283E-05 -5.9879 0.10000E+01 0.0000 53 OH- 0.73037E-02 -2.1365 0.64422E-02 -2.1910 0.88205E+00 -0.0545 56 H2S,aq 0.24273E-09 -9.6149 0.24239E-09 -9.6155 0.99858E+00 -0.0006 57 S2-2 0.13457E-19 -19.8710 0.86638E-20 -20.0623 0.64380E+00 -0.1913 Charge balance for all species = -.3872E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1786202E-11 -.8639039E-02 -.8705031E+01 0.0000 2 H2O 0.1000000E+01 0.5552002E+02 0.9999109E+06 0.0000 3 Cl- 0.1699521E-03 0.1701525E-03 0.6030614E+01 7.9764 4 SO4-- 0.3929883E-29 -.1058982E-02 -.1016971E+03 -5.9954 5 HCO3- 0.1849990E-23 0.1313878E-04 0.8014520E+00 -11.9866 6 HS- 0.1794028E-04 0.1076922E-02 0.3560533E+02 7.0000 7 H4SiO4 0.9948951E-09 0.1078003E-06 0.1035817E-01 -9.0022 8 Ca++ 0.3489784E-02 0.3725020E-02 0.1492467E+03 20.9516 9 Mg++ 0.1069044E-06 0.2087027E-06 0.5072463E-02 16.4372 10 Fe++ 0.1542029E-10 0.1775514E-04 0.9912751E+00 12.5964 11 Na+ 0.2942854E-03 0.2953218E-03 0.6787359E+01 8.2148 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8663897E+00 -.8593814E-02 -.8577959E+00 0.0000000E+00 2 H2O 0.5543686E+02 0.5522938E+02 0.2074854E+00 0.0000000E+00 3 Cl- 0.1692618E-03 0.1692618E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7493202E-03 -.1053438E-02 0.1802758E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4549974E-03 0.1071285E-02 -.1526282E-02 0.0000000E+00 7 H4SiO4 0.2520816E+00 0.1072360E-06 0.2520815E+00 0.0000000E+00 8 Ca++ 0.3705520E-02 0.3705520E-02 0.0000000E+00 0.0000000E+00 9 Mg++ 0.3927342E+00 0.2076101E-06 0.3927339E+00 0.0000000E+00 10 Fe++ 0.3722128E-01 0.1766219E-04 0.3720362E-01 0.0000000E+00 11 Na+ 0.2937758E-03 0.2937758E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.995062E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 34.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2991E-01 -1.524 1.744 0.242 4.490 0.7367 greenalite 0.5098E-02 -2.293 1.895 0.278 4.878 0.6107 lizardite 0.1209 -0.917 33.51 1.525 86.27 12.88 magnetite 0.7211E-02 -2.142 1.669 0.223 4.297 0.3210 troilite-low 0.2765E-03 -3.558 0.2430E-01 -1.614 0.6256E-01 0.5027E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4045E-01 0.4045E-01 1.0000 -1.393 lizardite 0.9596E+00 0.9596E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 38.847332 g Volume = 14.548656 cm3 Porosity: 1.6956% V(tot) - V(min): 0.25094E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 34.4990000 g log = 1.5378 Original solution: 999.9993000 g Original solution / Rock added: 28.99 (Water/Rock Ratio), log = 1.4622 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.4054 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6683E-02 0.8579 0.3099E-01 0.3613E-01 CO2,gas 0.2954E-28 1.0521 0.1680E-27 0.1597E-27 CH4,gas 0.1874E-02 1.0836 0.1098E-01 0.1013E-01 H2,gas 0.9914E+00 1.0036 0.5378E+01 0.5359E+01 H2S,gas 0.3859E-09 0.9635 0.2010E-08 0.2086E-08 S2,gas 0.1006E-44 1.0000 0.5439E-44 0.5439E-44 CO,gas 0.5198E-31 1.0000 0.2810E-30 0.2810E-30 SO3,gas 0.1562E-77 1.0000 0.8441E-77 0.8441E-77 O2,gas 0.9310E-19 1.0000 0.5032E-18 0.5032E-18 SO2,gas 0.1171E-47 1.0000 0.6332E-47 0.6332E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.24235E-10 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 17 andradite 51.87 51.89 0.02 0.001 -0.31795E+02 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.59 -28.77 -9.592 0.39257E+05 -27.775 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40375E+04 -1.959 4 H2,gas 9.42 9.15 -0.27 -0.154 0.36749E+03 0.731 5 H2S,gas -6.90 -16.60 -9.70 -4.848 0.13229E+05 -8.697 6 S2,gas -6.24 -51.50 -45.26 -6.964 0.61754E+05 -44.264 7 CO,gas 5.11 -26.44 -31.55 -9.708 0.43045E+05 -30.551 8 SO3,gas 24.88 -53.20 -78.07 -19.518 0.10651E+06 -77.074 9 O2,gas 66.26 -18.30 -84.56 -56.371 0.11536E+06 -83.556 10 SO2,gas 4.15 -44.05 -48.20 -12.853 0.65756E+05 -47.198 11 HCl,gas 7.30 -15.62 -22.93 -11.464 0.31279E+05 -22.927 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13436E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15436E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31316E+04 36 hedenbergite 19.24 15.54 -3.70 -0.370 0.50439E+04 42 fayalite 19.91 16.19 -3.72 -0.531 0.50754E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65669E+04 49 hematite 18.00 16.04 -1.96 -0.237 0.26701E+04 50 iron 24.46 21.75 -2.71 -0.570 0.36967E+04 59 magnesioferrite 36.36 32.48 -3.88 -0.317 0.52952E+04 62 monticellite 32.00 28.39 -3.61 -0.516 0.49237E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.60 -3.17 -0.793 0.43301E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.65 -0.238 0.88412E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38310E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20219E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.445 0.30329E+04 94 akaganeite 10.87 8.02 -2.85 -0.616 0.38862E+04 101 jennite 29.46 25.92 -3.53 -0.455 0.48178E+04 102 portlandite 22.80 20.95 -1.85 -0.371 0.25277E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39398E+04 106 ferrous-oxide 13.53 12.60 -0.94 -0.234 0.12796E+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 = 11 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 34.4990000 Water: Moles liquid = 0.5522E+02 kg liquid = 0.9948E+00 Moles total = 0.5544E+02 kg total = 0.9987E+00 Activity = 0.9999 Stoichiometric ionic strength = .6092708E-02 Osmotic coef. = 0.9446 True ionic strength = .1092878E-01 Chg. balance for total moles = -.3852E-13 Max. difference allowed = 0.1693E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17969E-11 -11.7455 0.15928E-11 -11.7978 0.88640E+00 -0.0524 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.16995E-03 -3.7697 0.14997E-03 -3.8240 0.88245E+00 -0.0543 4 SO4-- 0.38680E-29 -29.4125 0.24950E-29 -29.6029 0.64504E+00 -0.1904 5 HCO3- 0.18342E-23 -23.7366 0.16192E-23 -23.7907 0.88278E+00 -0.0541 6 HS- 0.17820E-04 -4.7491 0.15726E-04 -4.8034 0.88247E+00 -0.0543 7 H4SiO4 0.99488E-09 -9.0022 0.99488E-09 -9.0022 0.10000E+01 0.0000 8 Ca++ 0.34672E-02 -2.4600 0.22296E-02 -2.6518 0.64305E+00 -0.1918 9 Mg++ 0.10812E-06 -6.9661 0.69426E-07 -7.1585 0.64211E+00 -0.1924 10 Fe++ 0.15599E-10 -10.8069 0.10019E-10 -10.9992 0.64232E+00 -0.1922 11 Na+ 0.29429E-03 -3.5312 0.25964E-03 -3.5856 0.88225E+00 -0.0544 12 HSiO3- 0.10219E-06 -6.9906 0.90175E-07 -7.0449 0.88245E+00 -0.0543 13 Ca(HSiO3)+ 0.23255E-08 -8.6335 0.20530E-08 -8.6876 0.88280E+00 -0.0541 14 Mg(HSiO3)+ 0.12877E-12 -12.8902 0.11368E-12 -12.9443 0.88280E+00 -0.0541 15 NaHSiO3,aq 0.15824E-08 -8.8007 0.15824E-08 -8.8007 0.10000E+01 0.0000 16 CH4,aq 0.13139E-04 -4.8814 0.13120E-04 -4.8821 0.99859E+00 -0.0006 17 C2H6,aq 0.26569E-19 -19.5756 0.26531E-19 -19.5762 0.99859E+00 -0.0006 26 CaCl+ 0.19284E-06 -6.7148 0.17024E-06 -6.7689 0.88280E+00 -0.0541 27 CaCl2,aq 0.11322E-10 -10.9461 0.11322E-10 -10.9461 0.10000E+01 0.0000 28 CaOH+ 0.23227E-03 -3.6340 0.20505E-03 -3.6881 0.88280E+00 -0.0541 30 HCl,aq 0.46851E-16 -16.3293 0.46851E-16 -16.3293 0.10000E+01 0.0000 35 FeCl+ 0.11744E-14 -14.9302 0.10367E-14 -14.9843 0.88280E+00 -0.0541 38 FeO,aq 0.15590E-07 -7.8071 0.15590E-07 -7.8071 0.10000E+01 0.0000 39 FeOH+ 0.34668E-08 -8.4601 0.30605E-08 -8.5142 0.88280E+00 -0.0541 40 HFeO2- 0.17623E-04 -4.7539 0.15552E-04 -4.8082 0.88245E+00 -0.0543 41 FeO+ 0.68054E-18 -18.1671 0.60078E-18 -18.2213 0.88280E+00 -0.0541 43 FeO2- 0.28456E-10 -10.5458 0.25111E-10 -10.6001 0.88245E+00 -0.0543 44 HFeO2,aq 0.15980E-12 -12.7964 0.15980E-12 -12.7964 0.10000E+01 0.0000 45 H2,aq 0.41854E-02 -2.3783 0.41796E-02 -2.3789 0.99859E+00 -0.0006 48 MgCl+ 0.86241E-11 -11.0643 0.76134E-11 -11.1184 0.88280E+00 -0.0541 49 MgOH+ 0.10240E-06 -6.9897 0.90397E-07 -7.0438 0.88280E+00 -0.0541 50 NaCl,aq 0.64894E-08 -8.1878 0.64894E-08 -8.1878 0.10000E+01 0.0000 51 NaOH,aq 0.10222E-05 -5.9905 0.10222E-05 -5.9905 0.10000E+01 0.0000 53 OH- 0.72560E-02 -2.1393 0.64021E-02 -2.1937 0.88232E+00 -0.0544 56 H2S,aq 0.24269E-09 -9.6149 0.24235E-09 -9.6156 0.99859E+00 -0.0006 57 S2-2 0.13264E-19 -19.8773 0.85489E-20 -20.0681 0.64455E+00 -0.1907 Charge balance for all species = -.3783E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1796911E-11 -.8588741E-02 -.8654364E+01 0.0000 2 H2O 0.1000000E+01 0.5551997E+02 0.9999119E+06 0.0000 3 Cl- 0.1699531E-03 0.1701525E-03 0.6030625E+01 7.9739 4 SO4-- 0.3868021E-29 -.1059501E-02 -.1017471E+03 -6.0072 5 HCO3- 0.1834199E-23 0.1313878E-04 0.8014534E+00 -11.9929 6 HS- 0.1782009E-04 0.1077321E-02 0.3561859E+02 6.9945 7 H4SiO4 0.9948848E-09 0.1070903E-06 0.1028997E-01 -9.0022 8 Ca++ 0.3467200E-02 0.3699662E-02 0.1482310E+03 20.9439 9 Mg++ 0.1081215E-06 0.2105277E-06 0.5116830E-02 16.4372 10 Fe++ 0.1559852E-10 0.1764232E-04 0.9849779E+00 12.5965 11 Na+ 0.2942914E-03 0.2953217E-03 0.6787371E+01 8.2122 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8663897E+00 -.8543780E-02 -.8578459E+00 0.0000000E+00 2 H2O 0.5543686E+02 0.5522934E+02 0.2075254E+00 0.0000000E+00 3 Cl- 0.1692618E-03 0.1692618E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7493202E-03 -.1053955E-02 0.1803275E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4549974E-03 0.1071682E-02 -.1526679E-02 0.0000000E+00 7 H4SiO4 0.2520816E+00 0.1065297E-06 0.2520815E+00 0.0000000E+00 8 Ca++ 0.3705520E-02 0.3680295E-02 0.2522482E-04 0.0000000E+00 9 Mg++ 0.3927342E+00 0.2094256E-06 0.3927339E+00 0.0000000E+00 10 Fe++ 0.3722128E-01 0.1754996E-04 0.3720373E-01 0.0000000E+00 11 Na+ 0.2937758E-03 0.2937758E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.995061E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 34.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) brucite 0.2995E-01 -1.524 1.747 0.242 4.496 0.7376 greenalite 0.5099E-02 -2.293 1.895 0.278 4.879 0.6108 lizardite 0.1209 -0.917 33.51 1.525 86.26 12.87 magnetite 0.7205E-02 -2.142 1.668 0.222 4.293 0.3207 troilite-low 0.2766E-03 -3.558 0.2431E-01 -1.614 0.6259E-01 0.5029E-02 andradite 0.8408E-05 -5.075 0.4273E-02 -2.369 0.1100E-01 0.1110E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4046E-01 0.4046E-01 1.0000 -1.393 lizardite 0.9595E+00 0.9595E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 andradite 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 38.849057 g Volume = 14.549139 cm3 Porosity: 1.6923% V(tot) - V(min): 0.25046E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 34.4990000 g log = 1.5378 Original solution: 999.9993000 g Original solution / Rock added: 28.99 (Water/Rock Ratio), log = 1.4622 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.4081 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6680E-02 0.8579 0.3099E-01 0.3613E-01 CO2,gas 0.2947E-28 1.0521 0.1677E-27 0.1594E-27 CH4,gas 0.1873E-02 1.0837 0.1098E-01 0.1013E-01 H2,gas 0.9914E+00 1.0036 0.5381E+01 0.5362E+01 H2S,gas 0.3857E-09 0.9635 0.2010E-08 0.2086E-08 S2,gas 0.1004E-44 1.0000 0.5431E-44 0.5431E-44 CO,gas 0.5187E-31 1.0000 0.2805E-30 0.2805E-30 SO3,gas 0.1557E-77 1.0000 0.8423E-77 0.8423E-77 O2,gas 0.9295E-19 1.0000 0.5027E-18 0.5027E-18 SO2,gas 0.1169E-47 1.0000 0.6321E-47 0.6321E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.59 -28.78 -9.592 0.39258E+05 -27.776 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40375E+04 -1.959 4 H2,gas 9.42 9.15 -0.27 -0.154 0.36719E+03 0.731 5 H2S,gas -6.90 -16.60 -9.70 -4.848 0.13229E+05 -8.697 6 S2,gas -6.24 -51.50 -45.27 -6.964 0.61754E+05 -44.265 7 CO,gas 5.11 -26.44 -31.55 -9.708 0.43046E+05 -30.552 8 SO3,gas 24.88 -53.20 -78.07 -19.519 0.10652E+06 -77.075 9 O2,gas 66.26 -18.30 -84.56 -56.371 0.11536E+06 -83.557 10 SO2,gas 4.15 -44.05 -48.20 -12.853 0.65757E+05 -47.199 11 HCl,gas 7.30 -15.62 -22.92 -11.462 0.31276E+05 -22.924 25 chrysotile 32.29 31.31 -0.98 -0.082 0.13436E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15436E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31421E+04 36 hedenbergite 19.24 15.54 -3.70 -0.370 0.50544E+04 42 fayalite 19.91 16.19 -3.72 -0.531 0.50752E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65669E+04 49 hematite 18.00 16.04 -1.96 -0.237 0.26702E+04 50 iron 24.46 21.75 -2.71 -0.570 0.36963E+04 59 magnesioferrite 36.36 32.48 -3.88 -0.317 0.52953E+04 62 monticellite 32.00 28.38 -3.62 -0.517 0.49342E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.60 -3.17 -0.793 0.43300E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.71 -0.65 -0.238 0.88417E+03 91 walstromite 14.76 11.94 -2.82 -0.563 0.38415E+04 92 wollastonite 13.43 11.94 -1.49 -0.298 0.20325E+04 93 pseudo-wollastonite 14.17 11.94 -2.23 -0.446 0.30434E+04 94 akaganeite 10.87 8.02 -2.85 -0.616 0.38862E+04 101 jennite 29.46 25.91 -3.54 -0.457 0.48354E+04 102 portlandite 22.80 20.94 -1.86 -0.372 0.25383E+04 103 tobermorite 11.34 8.44 -2.89 -0.790 0.39486E+04 106 ferrous-oxide 13.53 12.60 -0.94 -0.234 0.12795E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 34.4990000 g New total amount of reactant added: 35.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3871E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 35.4990000 Water: Moles liquid = 0.5521E+02 kg liquid = 0.9946E+00 Moles total = 0.5543E+02 kg total = 0.9987E+00 Activity = 0.9999 Stoichiometric ionic strength = .6068305E-02 Osmotic coef. = 0.9448 True ionic strength = .1094064E-01 Chg. balance for total moles = -.3871E-13 Max. difference allowed = 0.1702E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17950E-11 -11.7459 0.15910E-11 -11.7983 0.88636E+00 -0.0524 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.17089E-03 -3.7673 0.15079E-03 -3.8216 0.88240E+00 -0.0543 4 SO4-- 0.35441E-29 -29.4505 0.22856E-29 -29.6410 0.64492E+00 -0.1905 5 HCO3- 0.16904E-23 -23.7720 0.14922E-23 -23.8262 0.88273E+00 -0.0542 6 HS- 0.17718E-04 -4.7516 0.15635E-04 -4.8059 0.88243E+00 -0.0543 7 H4SiO4 0.99446E-09 -9.0024 0.99446E-09 -9.0024 0.10000E+01 0.0000 8 Ca++ 0.34697E-02 -2.4597 0.22307E-02 -2.6516 0.64292E+00 -0.1918 9 Mg++ 0.10791E-06 -6.9670 0.69273E-07 -7.1594 0.64198E+00 -0.1925 10 Fe++ 0.15675E-10 -10.8048 0.10067E-10 -10.9971 0.64219E+00 -0.1923 11 Na+ 0.29822E-03 -3.5255 0.26309E-03 -3.5799 0.88221E+00 -0.0544 12 HSiO3- 0.10226E-06 -6.9903 0.90236E-07 -7.0446 0.88240E+00 -0.0543 13 Ca(HSiO3)+ 0.23284E-08 -8.6329 0.20554E-08 -8.6871 0.88276E+00 -0.0542 14 Mg(HSiO3)+ 0.12858E-12 -12.8908 0.11351E-12 -12.9450 0.88276E+00 -0.0542 15 NaHSiO3,aq 0.16045E-08 -8.7947 0.16045E-08 -8.7947 0.10000E+01 0.0000 16 CH4,aq 0.13141E-04 -4.8814 0.13122E-04 -4.8820 0.99860E+00 -0.0006 17 C2H6,aq 0.26031E-19 -19.5845 0.25995E-19 -19.5851 0.99860E+00 -0.0006 26 CaCl+ 0.19400E-06 -6.7122 0.17126E-06 -6.7664 0.88276E+00 -0.0542 27 CaCl2,aq 0.11452E-10 -10.9411 0.11452E-10 -10.9411 0.10000E+01 0.0000 28 CaOH+ 0.23266E-03 -3.6333 0.20538E-03 -3.6874 0.88276E+00 -0.0542 30 HCl,aq 0.47055E-16 -16.3274 0.47055E-16 -16.3274 0.10000E+01 0.0000 35 FeCl+ 0.11864E-14 -14.9258 0.10473E-14 -14.9799 0.88276E+00 -0.0542 38 FeO,aq 0.15698E-07 -7.8041 0.15698E-07 -7.8041 0.10000E+01 0.0000 39 FeOH+ 0.34872E-08 -8.4575 0.30783E-08 -8.5117 0.88276E+00 -0.0542 40 HFeO2- 0.17766E-04 -4.7504 0.15677E-04 -4.8047 0.88240E+00 -0.0543 41 FeO+ 0.67748E-18 -18.1691 0.59805E-18 -18.2233 0.88276E+00 -0.0542 43 FeO2- 0.28391E-10 -10.5468 0.25052E-10 -10.6012 0.88240E+00 -0.0543 44 HFeO2,aq 0.15925E-12 -12.7979 0.15925E-12 -12.7979 0.10000E+01 0.0000 45 H2,aq 0.42731E-02 -2.3693 0.42671E-02 -2.3699 0.99860E+00 -0.0006 48 MgCl+ 0.86526E-11 -11.0629 0.76381E-11 -11.1170 0.88276E+00 -0.0542 49 MgOH+ 0.10229E-06 -6.9902 0.90297E-07 -7.0443 0.88276E+00 -0.0542 50 NaCl,aq 0.66116E-08 -8.1797 0.66116E-08 -8.1797 0.10000E+01 0.0000 51 NaOH,aq 0.10369E-05 -5.9842 0.10369E-05 -5.9842 0.10000E+01 0.0000 53 OH- 0.72643E-02 -2.1388 0.64091E-02 -2.1932 0.88227E+00 -0.0544 56 H2S,aq 0.24102E-09 -9.6180 0.24068E-09 -9.6186 0.99860E+00 -0.0006 57 S2-2 0.12844E-19 -19.8913 0.82767E-20 -20.0821 0.64442E+00 -0.1908 Charge balance for all species = -.3936E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1795018E-11 -.8619856E-02 -.8685713E+01 0.0000 2 H2O 0.1000000E+01 0.5552007E+02 0.9999131E+06 0.0000 3 Cl- 0.1708898E-03 0.1710904E-03 0.6063864E+01 7.9767 4 SO4-- 0.3544090E-29 -.1081420E-02 -.1038521E+03 -6.0443 5 HCO3- 0.1690415E-23 0.1314079E-04 0.8015759E+00 -12.0279 6 HS- 0.1771774E-04 0.1099138E-02 0.3633989E+02 6.9924 7 H4SiO4 0.9944617E-09 0.1071895E-06 0.1029950E-01 -9.0024 8 Ca++ 0.3469712E-02 0.3702565E-02 0.1483473E+03 20.9451 9 Mg++ 0.1079056E-06 0.2102045E-06 0.5108972E-02 16.4372 10 Fe++ 0.1567532E-10 0.1778514E-04 0.9929514E+00 12.5995 11 Na+ 0.2982185E-03 0.2992636E-03 0.6877964E+01 8.2184 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.8915036E+00 -.8573418E-02 -.8829301E+00 0.0000000E+00 2 H2O 0.5543481E+02 0.5522096E+02 0.2138482E+00 0.0000000E+00 3 Cl- 0.1701687E-03 0.1701687E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7703009E-03 -.1075594E-02 0.1845895E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4681861E-03 0.1093217E-02 -.1561403E-02 0.0000000E+00 7 H4SiO4 0.2593885E+00 0.1066120E-06 0.2593884E+00 0.0000000E+00 8 Ca++ 0.3812510E-02 0.3682618E-02 0.1298913E-03 0.0000000E+00 9 Mg++ 0.4041181E+00 0.2090721E-06 0.4041179E+00 0.0000000E+00 10 Fe++ 0.3830019E-01 0.1768933E-04 0.3828250E-01 0.0000000E+00 11 Na+ 0.2976514E-03 0.2976514E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1943E-15 Mass of aqueous solution: 0.994909E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 35.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.4330E-04 -4.364 0.2200E-01 -1.658 0.5503E-01 0.5716E-02 brucite 0.3112E-01 -1.507 1.815 0.259 4.540 0.7666 greenalite 0.5297E-02 -2.276 1.969 0.294 4.924 0.6345 lizardite 0.1243 -0.905 34.45 1.537 86.17 13.24 magnetite 0.7340E-02 -2.134 1.699 0.230 4.250 0.3268 troilite-low 0.2845E-03 -3.546 0.2501E-01 -1.602 0.6255E-01 0.5172E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4086E-01 0.4086E-01 1.0000 -1.389 lizardite 0.9591E+00 0.9591E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 39.984047 g Volume = 14.974874 cm3 Porosity: 1.4785% V(tot) - V(min): 0.22473E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 35.4990000 g log = 1.5502 Original solution: 999.9993000 g Original solution / Rock added: 28.17 (Water/Rock Ratio), log = 1.4498 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.5201 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6566E-02 0.8550 0.3099E-01 0.3625E-01 CO2,gas 0.2654E-28 1.0536 0.1543E-27 0.1465E-27 CH4,gas 0.1832E-02 1.0858 0.1098E-01 0.1011E-01 H2,gas 0.9916E+00 1.0036 0.5494E+01 0.5474E+01 H2S,gas 0.3755E-09 0.9627 0.1996E-08 0.2073E-08 S2,gas 0.9310E-45 1.0000 0.5139E-44 0.5139E-44 CO,gas 0.4776E-31 1.0000 0.2637E-30 0.2637E-30 SO3,gas 0.1395E-77 1.0000 0.7699E-77 0.7699E-77 O2,gas 0.8737E-19 1.0000 0.4823E-18 0.4823E-18 SO2,gas 0.1069E-47 1.0000 0.5899E-47 0.5899E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.24235E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.29081E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.62 -28.81 -9.604 0.39307E+05 -27.812 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40374E+04 -1.959 4 H2,gas 9.42 9.16 -0.26 -0.149 0.35490E+03 0.740 5 H2S,gas -6.90 -16.60 -9.70 -4.850 0.13233E+05 -8.700 6 S2,gas -6.24 -51.53 -45.29 -6.968 0.61787E+05 -44.289 7 CO,gas 5.11 -26.47 -31.58 -9.717 0.43083E+05 -30.579 8 SO3,gas 24.88 -53.24 -78.11 -19.528 0.10657E+06 -77.114 9 O2,gas 66.26 -18.32 -84.57 -56.383 0.11538E+06 -83.575 10 SO2,gas 4.15 -44.08 -48.23 -12.861 0.65798E+05 -47.229 11 HCl,gas 7.30 -15.62 -22.92 -11.461 0.31273E+05 -22.923 25 chrysotile 32.29 31.31 -0.99 -0.082 0.13441E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15446E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31410E+04 36 hedenbergite 19.24 15.54 -3.70 -0.370 0.50492E+04 42 fayalite 19.91 16.20 -3.71 -0.531 0.50672E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65672E+04 49 hematite 18.00 16.04 -1.96 -0.238 0.26743E+04 50 iron 24.46 21.76 -2.70 -0.568 0.36799E+04 59 magnesioferrite 36.36 32.48 -3.88 -0.317 0.52994E+04 62 monticellite 32.00 28.38 -3.62 -0.517 0.49329E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.60 -3.17 -0.793 0.43259E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.65 -0.239 0.88620E+03 91 walstromite 14.76 11.94 -2.81 -0.563 0.38402E+04 92 wollastonite 13.43 11.94 -1.49 -0.298 0.20311E+04 93 pseudo-wollastonite 14.17 11.94 -2.23 -0.446 0.30421E+04 94 akaganeite 10.87 8.02 -2.85 -0.616 0.38882E+04 101 jennite 29.46 25.91 -3.54 -0.456 0.48330E+04 102 portlandite 22.80 20.95 -1.86 -0.372 0.25367E+04 103 tobermorite 11.34 8.44 -2.89 -0.789 0.39475E+04 106 ferrous-oxide 13.53 12.60 -0.93 -0.234 0.12754E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 35.4990000 g New total amount of reactant added: 36.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3880E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 36.4990000 Water: Moles liquid = 0.5520E+02 kg liquid = 0.9945E+00 Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999 Stoichiometric ionic strength = .6044172E-02 Osmotic coef. = 0.9449 True ionic strength = .1095213E-01 Chg. balance for total moles = -.3880E-13 Max. difference allowed = 0.1711E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17932E-11 -11.7464 0.15893E-11 -11.7988 0.88632E+00 -0.0524 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.17183E-03 -3.7649 0.15161E-03 -3.8193 0.88236E+00 -0.0544 4 SO4-- 0.32576E-29 -29.4871 0.21005E-29 -29.6777 0.64479E+00 -0.1906 5 HCO3- 0.15625E-23 -23.8062 0.13792E-23 -23.8604 0.88269E+00 -0.0542 6 HS- 0.17620E-04 -4.7540 0.15547E-04 -4.8083 0.88238E+00 -0.0543 7 H4SiO4 0.99405E-09 -9.0026 0.99405E-09 -9.0026 0.10000E+01 0.0000 8 Ca++ 0.34721E-02 -2.4594 0.22318E-02 -2.6513 0.64279E+00 -0.1919 9 Mg++ 0.10770E-06 -6.9678 0.69126E-07 -7.1604 0.64186E+00 -0.1926 10 Fe++ 0.15750E-10 -10.8027 0.10112E-10 -10.9952 0.64207E+00 -0.1924 11 Na+ 0.30215E-03 -3.5198 0.26654E-03 -3.5742 0.88216E+00 -0.0545 12 HSiO3- 0.10233E-06 -6.9900 0.90295E-07 -7.0443 0.88236E+00 -0.0544 13 Ca(HSiO3)+ 0.23312E-08 -8.6324 0.20578E-08 -8.6866 0.88271E+00 -0.0542 14 Mg(HSiO3)+ 0.12840E-12 -12.8914 0.11334E-12 -12.9456 0.88271E+00 -0.0542 15 NaHSiO3,aq 0.16266E-08 -8.7887 0.16266E-08 -8.7887 0.10000E+01 0.0000 16 CH4,aq 0.13143E-04 -4.8813 0.13124E-04 -4.8819 0.99860E+00 -0.0006 17 C2H6,aq 0.25524E-19 -19.5930 0.25489E-19 -19.5937 0.99860E+00 -0.0006 26 CaCl+ 0.19516E-06 -6.7096 0.17227E-06 -6.7638 0.88271E+00 -0.0542 27 CaCl2,aq 0.11583E-10 -10.9362 0.11583E-10 -10.9362 0.10000E+01 0.0000 28 CaOH+ 0.23303E-03 -3.6326 0.20570E-03 -3.6868 0.88271E+00 -0.0542 30 HCl,aq 0.47260E-16 -16.3255 0.47260E-16 -16.3255 0.10000E+01 0.0000 35 FeCl+ 0.11983E-14 -14.9214 0.10578E-14 -14.9756 0.88271E+00 -0.0542 38 FeO,aq 0.15803E-07 -7.8013 0.15803E-07 -7.8013 0.10000E+01 0.0000 39 FeOH+ 0.35069E-08 -8.4551 0.30956E-08 -8.5093 0.88271E+00 -0.0542 40 HFeO2- 0.17905E-04 -4.7470 0.15798E-04 -4.8014 0.88236E+00 -0.0544 41 FeO+ 0.67454E-18 -18.1710 0.59542E-18 -18.2252 0.88271E+00 -0.0542 43 FeO2- 0.28328E-10 -10.5478 0.24995E-10 -10.6021 0.88236E+00 -0.0544 44 HFeO2,aq 0.15872E-12 -12.7994 0.15872E-12 -12.7994 0.10000E+01 0.0000 45 H2,aq 0.43594E-02 -2.3606 0.43533E-02 -2.3612 0.99860E+00 -0.0006 48 MgCl+ 0.86815E-11 -11.0614 0.76632E-11 -11.1156 0.88271E+00 -0.0542 49 MgOH+ 0.10219E-06 -6.9906 0.90201E-07 -7.0448 0.88271E+00 -0.0542 50 NaCl,aq 0.67347E-08 -8.1717 0.67347E-08 -8.1717 0.10000E+01 0.0000 51 NaOH,aq 0.10517E-05 -5.9781 0.10517E-05 -5.9781 0.10000E+01 0.0000 53 OH- 0.72725E-02 -2.1383 0.64160E-02 -2.1927 0.88223E+00 -0.0544 56 H2S,aq 0.23941E-09 -9.6208 0.23908E-09 -9.6215 0.99860E+00 -0.0006 57 S2-2 0.12452E-19 -19.9048 0.80226E-20 -20.0957 0.64429E+00 -0.1909 Charge balance for all species = -.3911E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1793185E-11 -.8650347E-02 -.8716431E+01 0.0000 2 H2O 0.1000000E+01 0.5552017E+02 0.9999142E+06 0.0000 3 Cl- 0.1718267E-03 0.1720286E-03 0.6097113E+01 7.9795 4 SO4-- 0.3257577E-29 -.1102985E-02 -.1059229E+03 -6.0801 5 HCO3- 0.1562509E-23 0.1314281E-04 0.8016984E+00 -12.0616 6 HS- 0.1761975E-04 0.1120605E-02 0.3704958E+02 6.9904 7 H4SiO4 0.9940499E-09 0.1072863E-06 0.1030879E-01 -9.0026 8 Ca++ 0.3472110E-02 0.3705340E-02 0.1484583E+03 20.9462 9 Mg++ 0.1076966E-06 0.2098917E-06 0.5101365E-02 16.4372 10 Fe++ 0.1574952E-10 0.1792404E-04 0.1000705E+01 12.6024 11 Na+ 0.3021467E-03 0.3032067E-03 0.6968584E+01 8.2246 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9166174E+00 -.8602424E-02 -.9080150E+00 0.0000000E+00 2 H2O 0.5543276E+02 0.5521258E+02 0.2201755E+00 0.0000000E+00 3 Cl- 0.1710756E-03 0.1710756E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.7912817E-03 -.1096874E-02 0.1888156E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4813748E-03 0.1114396E-02 -.1595771E-02 0.0000000E+00 7 H4SiO4 0.2666954E+00 0.1066919E-06 0.2666953E+00 0.0000000E+00 8 Ca++ 0.3919500E-02 0.3684812E-02 0.2346875E-03 0.0000000E+00 9 Mg++ 0.4155020E+00 0.2087289E-06 0.4155018E+00 0.0000000E+00 10 Fe++ 0.3937910E-01 0.1782474E-04 0.3936127E-01 0.0000000E+00 11 Na+ 0.3015270E-03 0.3015270E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.994757E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 36.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.7823E-04 -4.107 0.3975E-01 -1.401 0.9668E-01 0.1033E-01 brucite 0.3230E-01 -1.491 1.884 0.275 4.582 0.7956 greenalite 0.5496E-02 -2.260 2.043 0.310 4.969 0.6585 lizardite 0.1277 -0.894 35.40 1.549 86.08 13.60 magnetite 0.7474E-02 -2.126 1.730 0.238 4.208 0.3328 troilite-low 0.2924E-03 -3.534 0.2570E-01 -1.590 0.6251E-01 0.5316E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4125E-01 0.4125E-01 1.0000 -1.385 lizardite 0.9587E+00 0.9587E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 41.119101 g Volume = 15.400673 cm3 Porosity: 1.2752% V(tot) - V(min): 0.19893E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 36.4990000 g log = 1.5623 Original solution: 999.9993000 g Original solution / Rock added: 27.40 (Water/Rock Ratio), log = 1.4377 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.6303 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6459E-02 0.8522 0.3099E-01 0.3637E-01 CO2,gas 0.2399E-28 1.0552 0.1425E-27 0.1351E-27 CH4,gas 0.1793E-02 1.0879 0.1098E-01 0.1010E-01 H2,gas 0.9917E+00 1.0037 0.5605E+01 0.5584E+01 H2S,gas 0.3660E-09 0.9620 0.1982E-08 0.2061E-08 S2,gas 0.8654E-45 1.0000 0.4872E-44 0.4872E-44 CO,gas 0.4411E-31 1.0000 0.2483E-30 0.2483E-30 SO3,gas 0.1254E-77 1.0000 0.7060E-77 0.7060E-77 O2,gas 0.8230E-19 1.0000 0.4634E-18 0.4634E-18 SO2,gas 0.9802E-48 1.0000 0.5519E-47 0.5519E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.19388E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.66 -28.85 -9.615 0.39354E+05 -27.846 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40373E+04 -1.959 4 H2,gas 9.42 9.17 -0.25 -0.144 0.34306E+03 0.749 5 H2S,gas -6.90 -16.61 -9.70 -4.851 0.13237E+05 -8.703 6 S2,gas -6.24 -51.55 -45.31 -6.971 0.61819E+05 -44.312 7 CO,gas 5.11 -26.49 -31.60 -9.725 0.43118E+05 -30.605 8 SO3,gas 24.88 -53.28 -78.15 -19.538 0.10662E+06 -77.151 9 O2,gas 66.26 -18.33 -84.59 -56.395 0.11541E+06 -83.592 10 SO2,gas 4.15 -44.11 -48.26 -12.869 0.65838E+05 -47.258 11 HCl,gas 7.30 -15.62 -22.92 -11.460 0.31270E+05 -22.921 25 chrysotile 32.29 31.31 -0.99 -0.082 0.13446E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15456E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31400E+04 36 hedenbergite 19.24 15.54 -3.70 -0.370 0.50442E+04 42 fayalite 19.91 16.20 -3.71 -0.530 0.50596E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65674E+04 49 hematite 18.00 16.04 -1.96 -0.238 0.26782E+04 50 iron 24.46 21.77 -2.69 -0.565 0.36641E+04 59 magnesioferrite 36.36 32.47 -3.89 -0.317 0.53033E+04 62 monticellite 32.00 28.38 -3.61 -0.516 0.49316E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.60 -3.17 -0.792 0.43220E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.65 -0.239 0.88816E+03 91 walstromite 14.76 11.94 -2.81 -0.563 0.38389E+04 92 wollastonite 13.43 11.94 -1.49 -0.298 0.20298E+04 93 pseudo-wollastonite 14.17 11.94 -2.23 -0.446 0.30408E+04 94 akaganeite 10.87 8.02 -2.85 -0.617 0.38902E+04 101 jennite 29.46 25.91 -3.54 -0.456 0.48306E+04 102 portlandite 22.80 20.95 -1.86 -0.372 0.25351E+04 103 tobermorite 11.34 8.45 -2.89 -0.789 0.39464E+04 106 ferrous-oxide 13.53 12.60 -0.93 -0.233 0.12714E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 36.4990000 g New total amount of reactant added: 37.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3888E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 37.4990000 Water: Moles liquid = 0.5519E+02 kg liquid = 0.9943E+00 Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999 Stoichiometric ionic strength = .6020307E-02 Osmotic coef. = 0.9451 True ionic strength = .1096329E-01 Chg. balance for total moles = -.3888E-13 Max. difference allowed = 0.1720E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17914E-11 -11.7468 0.15877E-11 -11.7992 0.88628E+00 -0.0524 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.17276E-03 -3.7625 0.15243E-03 -3.8169 0.88231E+00 -0.0544 4 SO4-- 0.30031E-29 -29.5224 0.19360E-29 -29.7131 0.64467E+00 -0.1907 5 HCO3- 0.14483E-23 -23.8391 0.12783E-23 -23.8934 0.88264E+00 -0.0542 6 HS- 0.17526E-04 -4.7563 0.15464E-04 -4.8107 0.88234E+00 -0.0544 7 H4SiO4 0.99365E-09 -9.0028 0.99365E-09 -9.0028 0.10000E+01 0.0000 8 Ca++ 0.34744E-02 -2.4591 0.22329E-02 -2.6511 0.64267E+00 -0.1920 9 Mg++ 0.10749E-06 -6.9686 0.68983E-07 -7.1613 0.64174E+00 -0.1926 10 Fe++ 0.15821E-10 -10.8008 0.10156E-10 -10.9933 0.64194E+00 -0.1925 11 Na+ 0.30608E-03 -3.5142 0.27000E-03 -3.5686 0.88212E+00 -0.0545 12 HSiO3- 0.10240E-06 -6.9897 0.90353E-07 -7.0441 0.88231E+00 -0.0544 13 Ca(HSiO3)+ 0.23339E-08 -8.6319 0.20601E-08 -8.6861 0.88267E+00 -0.0542 14 Mg(HSiO3)+ 0.12822E-12 -12.8920 0.11318E-12 -12.9462 0.88267E+00 -0.0542 15 NaHSiO3,aq 0.16487E-08 -8.7828 0.16487E-08 -8.7828 0.10000E+01 0.0000 16 CH4,aq 0.13145E-04 -4.8812 0.13127E-04 -4.8818 0.99861E+00 -0.0006 17 C2H6,aq 0.25045E-19 -19.6013 0.25010E-19 -19.6019 0.99861E+00 -0.0006 26 CaCl+ 0.19632E-06 -6.7070 0.17329E-06 -6.7612 0.88267E+00 -0.0542 27 CaCl2,aq 0.11714E-10 -10.9313 0.11714E-10 -10.9313 0.10000E+01 0.0000 28 CaOH+ 0.23340E-03 -3.6319 0.20601E-03 -3.6861 0.88267E+00 -0.0542 30 HCl,aq 0.47466E-16 -16.3236 0.47466E-16 -16.3236 0.10000E+01 0.0000 35 FeCl+ 0.12101E-14 -14.9172 0.10682E-14 -14.9714 0.88267E+00 -0.0542 38 FeO,aq 0.15905E-07 -7.7985 0.15905E-07 -7.7985 0.10000E+01 0.0000 39 FeOH+ 0.35261E-08 -8.4527 0.31123E-08 -8.5069 0.88267E+00 -0.0542 40 HFeO2- 0.18040E-04 -4.7438 0.15917E-04 -4.7981 0.88231E+00 -0.0544 41 FeO+ 0.67171E-18 -18.1728 0.59290E-18 -18.2270 0.88267E+00 -0.0542 43 FeO2- 0.28268E-10 -10.5487 0.24941E-10 -10.6031 0.88231E+00 -0.0544 44 HFeO2,aq 0.15821E-12 -12.8008 0.15821E-12 -12.8008 0.10000E+01 0.0000 45 H2,aq 0.44442E-02 -2.3522 0.44381E-02 -2.3528 0.99861E+00 -0.0006 48 MgCl+ 0.87107E-11 -11.0599 0.76887E-11 -11.1141 0.88267E+00 -0.0542 49 MgOH+ 0.10209E-06 -6.9910 0.90108E-07 -7.0452 0.88267E+00 -0.0542 50 NaCl,aq 0.68588E-08 -8.1637 0.68588E-08 -8.1637 0.10000E+01 0.0000 51 NaOH,aq 0.10664E-05 -5.9721 0.10664E-05 -5.9721 0.10000E+01 0.0000 53 OH- 0.72804E-02 -2.1378 0.64226E-02 -2.1923 0.88218E+00 -0.0544 56 H2S,aq 0.23788E-09 -9.6236 0.23755E-09 -9.6242 0.99861E+00 -0.0006 57 S2-2 0.12085E-19 -19.9177 0.77849E-20 -20.1087 0.64417E+00 -0.1910 Charge balance for all species = -.3954E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1791407E-11 -.8680239E-02 -.8746547E+01 0.0000 2 H2O 0.1000000E+01 0.5552026E+02 0.9999154E+06 0.0000 3 Cl- 0.1727639E-03 0.1729671E-03 0.6130373E+01 7.9823 4 SO4-- 0.3003135E-29 -.1124204E-02 -.1079606E+03 -6.1146 5 HCO3- 0.1448291E-23 0.1314483E-04 0.8018211E+00 -12.0941 6 HS- 0.1752582E-04 0.1141731E-02 0.3774803E+02 6.9886 7 H4SiO4 0.9936489E-09 0.1073807E-06 0.1031786E-01 -9.0028 8 Ca++ 0.3474398E-02 0.3707992E-02 0.1485645E+03 20.9473 9 Mg++ 0.1074941E-06 0.2095884E-06 0.5093992E-02 16.4372 10 Fe++ 0.1582128E-10 0.1805921E-04 0.1008251E+01 12.6052 11 Na+ 0.3060762E-03 0.3071511E-03 0.7059233E+01 8.2306 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9417313E+00 -.8630826E-02 -.9331004E+00 0.0000000E+00 2 H2O 0.5543071E+02 0.5520420E+02 0.2265072E+00 0.0000000E+00 3 Cl- 0.1719825E-03 0.1719825E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.8122625E-03 -.1117805E-02 0.1930067E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.4945635E-03 0.1135231E-02 -.1629795E-02 0.0000000E+00 7 H4SiO4 0.2740023E+00 0.1067694E-06 0.2740022E+00 0.0000000E+00 8 Ca++ 0.4026490E-02 0.3686884E-02 0.3396056E-03 0.0000000E+00 9 Mg++ 0.4268859E+00 0.2083953E-06 0.4268857E+00 0.0000000E+00 10 Fe++ 0.4045801E-01 0.1795640E-04 0.4044005E-01 0.0000000E+00 11 Na+ 0.3054026E-03 0.3054026E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6939E-16 Mass of aqueous solution: 0.994604E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 37.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1132E-03 -3.946 0.5753E-01 -1.240 0.1361 0.1495E-01 brucite 0.3348E-01 -1.475 1.953 0.291 4.622 0.8248 greenalite 0.5697E-02 -2.244 2.118 0.326 5.012 0.6825 lizardite 0.1311 -0.882 36.34 1.560 86.00 13.96 magnetite 0.7607E-02 -2.119 1.761 0.246 4.168 0.3387 troilite-low 0.3003E-03 -3.522 0.2640E-01 -1.578 0.6247E-01 0.5459E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4164E-01 0.4164E-01 1.0000 -1.381 lizardite 0.9584E+00 0.9584E+00 1.0000 -0.018 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 42.254217 g Volume = 15.826535 cm3 Porosity: 1.0817% V(tot) - V(min): 0.17306E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 37.4990000 g log = 1.5740 Original solution: 999.9993000 g Original solution / Rock added: 26.67 (Water/Rock Ratio), log = 1.4260 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.7388 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6357E-02 0.8495 0.3099E-01 0.3648E-01 CO2,gas 0.2176E-28 1.0567 0.1319E-27 0.1249E-27 CH4,gas 0.1756E-02 1.0900 0.1098E-01 0.1008E-01 H2,gas 0.9919E+00 1.0038 0.5714E+01 0.5692E+01 H2S,gas 0.3571E-09 0.9613 0.1970E-08 0.2049E-08 S2,gas 0.8065E-45 1.0000 0.4628E-44 0.4628E-44 CO,gas 0.4085E-31 1.0000 0.2344E-30 0.2344E-30 SO3,gas 0.1132E-77 1.0000 0.6494E-77 0.6494E-77 O2,gas 0.7769E-19 1.0000 0.4458E-18 0.4458E-18 SO2,gas 0.9018E-48 1.0000 0.5175E-47 0.5175E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.24235E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.69 -28.88 -9.627 0.39400E+05 -27.880 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40372E+04 -1.959 4 H2,gas 9.42 9.18 -0.24 -0.139 0.33163E+03 0.757 5 H2S,gas -6.90 -16.61 -9.71 -4.853 0.13241E+05 -8.706 6 S2,gas -6.24 -51.57 -45.33 -6.975 0.61849E+05 -44.335 7 CO,gas 5.11 -26.52 -31.63 -9.732 0.43152E+05 -30.630 8 SO3,gas 24.88 -53.31 -78.19 -19.547 0.10667E+06 -77.187 9 O2,gas 66.26 -18.35 -84.61 -56.406 0.11543E+06 -83.609 10 SO2,gas 4.15 -44.14 -48.29 -12.876 0.65876E+05 -47.286 11 HCl,gas 7.30 -15.62 -22.92 -11.459 0.31268E+05 -22.919 25 chrysotile 32.29 31.31 -0.99 -0.082 0.13451E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15465E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31389E+04 36 hedenbergite 19.24 15.55 -3.69 -0.369 0.50393E+04 42 fayalite 19.91 16.21 -3.70 -0.529 0.50522E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65677E+04 49 hematite 18.00 16.03 -1.97 -0.238 0.26820E+04 50 iron 24.46 21.78 -2.67 -0.563 0.36489E+04 59 magnesioferrite 36.36 32.47 -3.89 -0.318 0.53071E+04 62 monticellite 32.00 28.38 -3.61 -0.516 0.49303E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.61 -3.17 -0.791 0.43182E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.65 -0.240 0.89006E+03 91 walstromite 14.76 11.94 -2.81 -0.563 0.38376E+04 92 wollastonite 13.43 11.94 -1.49 -0.297 0.20286E+04 93 pseudo-wollastonite 14.17 11.94 -2.23 -0.446 0.30395E+04 94 akaganeite 10.87 8.02 -2.85 -0.617 0.38921E+04 101 jennite 29.46 25.92 -3.54 -0.456 0.48284E+04 102 portlandite 22.80 20.95 -1.86 -0.371 0.25336E+04 103 tobermorite 11.34 8.45 -2.89 -0.789 0.39454E+04 106 ferrous-oxide 13.53 12.61 -0.93 -0.232 0.12676E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 37.4990000 g New total amount of reactant added: 38.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3896E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 38.4990000 Water: Moles liquid = 0.5518E+02 kg liquid = 0.9942E+00 Moles total = 0.5543E+02 kg total = 0.9986E+00 Activity = 0.9999 Stoichiometric ionic strength = .5996710E-02 Osmotic coef. = 0.9452 True ionic strength = .1097413E-01 Chg. balance for total moles = -.3896E-13 Max. difference allowed = 0.1729E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17897E-11 -11.7472 0.15861E-11 -11.7997 0.88624E+00 -0.0525 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.17370E-03 -3.7602 0.15325E-03 -3.8146 0.88227E+00 -0.0544 4 SO4-- 0.27763E-29 -29.5565 0.17895E-29 -29.7473 0.64456E+00 -0.1907 5 HCO3- 0.13459E-23 -23.8710 0.11879E-23 -23.9252 0.88260E+00 -0.0542 6 HS- 0.17436E-04 -4.7586 0.15383E-04 -4.8129 0.88230E+00 -0.0544 7 H4SiO4 0.99326E-09 -9.0029 0.99326E-09 -9.0029 0.10000E+01 0.0000 8 Ca++ 0.34766E-02 -2.4588 0.22339E-02 -2.6509 0.64255E+00 -0.1921 9 Mg++ 0.10730E-06 -6.9694 0.68844E-07 -7.1621 0.64162E+00 -0.1927 10 Fe++ 0.15891E-10 -10.7989 0.10199E-10 -10.9914 0.64183E+00 -0.1926 11 Na+ 0.31001E-03 -3.5086 0.27345E-03 -3.5631 0.88208E+00 -0.0545 12 HSiO3- 0.10247E-06 -6.9894 0.90408E-07 -7.0438 0.88227E+00 -0.0544 13 Ca(HSiO3)+ 0.23365E-08 -8.6314 0.20623E-08 -8.6857 0.88263E+00 -0.0542 14 Mg(HSiO3)+ 0.12805E-12 -12.8926 0.11302E-12 -12.9469 0.88263E+00 -0.0542 15 NaHSiO3,aq 0.16709E-08 -8.7771 0.16709E-08 -8.7771 0.10000E+01 0.0000 16 CH4,aq 0.13147E-04 -4.8812 0.13129E-04 -4.8818 0.99861E+00 -0.0006 17 C2H6,aq 0.24590E-19 -19.6092 0.24556E-19 -19.6098 0.99861E+00 -0.0006 26 CaCl+ 0.19747E-06 -6.7045 0.17430E-06 -6.7587 0.88263E+00 -0.0542 27 CaCl2,aq 0.11845E-10 -10.9265 0.11845E-10 -10.9265 0.10000E+01 0.0000 28 CaOH+ 0.23375E-03 -3.6313 0.20631E-03 -3.6855 0.88263E+00 -0.0542 30 HCl,aq 0.47673E-16 -16.3217 0.47673E-16 -16.3217 0.10000E+01 0.0000 35 FeCl+ 0.12218E-14 -14.9130 0.10784E-14 -14.9672 0.88263E+00 -0.0542 38 FeO,aq 0.16004E-07 -7.7958 0.16004E-07 -7.7958 0.10000E+01 0.0000 39 FeOH+ 0.35446E-08 -8.4504 0.31286E-08 -8.5047 0.88263E+00 -0.0542 40 HFeO2- 0.18171E-04 -4.7406 0.16032E-04 -4.7950 0.88227E+00 -0.0544 41 FeO+ 0.66899E-18 -18.1746 0.59047E-18 -18.2288 0.88263E+00 -0.0542 43 FeO2- 0.28210E-10 -10.5496 0.24889E-10 -10.6040 0.88227E+00 -0.0544 44 HFeO2,aq 0.15772E-12 -12.8021 0.15772E-12 -12.8021 0.10000E+01 0.0000 45 H2,aq 0.45278E-02 -2.3441 0.45215E-02 -2.3447 0.99861E+00 -0.0006 48 MgCl+ 0.87404E-11 -11.0585 0.77145E-11 -11.1127 0.88263E+00 -0.0542 49 MgOH+ 0.10199E-06 -6.9915 0.90017E-07 -7.0457 0.88263E+00 -0.0542 50 NaCl,aq 0.69840E-08 -8.1559 0.69840E-08 -8.1559 0.10000E+01 0.0000 51 NaOH,aq 0.10811E-05 -5.9661 0.10811E-05 -5.9661 0.10000E+01 0.0000 53 OH- 0.72880E-02 -2.1374 0.64291E-02 -2.1919 0.88214E+00 -0.0545 56 H2S,aq 0.23640E-09 -9.6263 0.23608E-09 -9.6269 0.99861E+00 -0.0006 57 S2-2 0.11741E-19 -19.9303 0.75621E-20 -20.1214 0.64406E+00 -0.1911 Charge balance for all species = -.3908E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1789681E-11 -.8709558E-02 -.8776086E+01 0.0000 2 H2O 0.1000000E+01 0.5552035E+02 0.9999165E+06 0.0000 3 Cl- 0.1737015E-03 0.1739060E-03 0.6163643E+01 7.9851 4 SO4-- 0.2776316E-29 -.1145090E-02 -.1099663E+03 -6.1479 5 HCO3- 0.1345929E-23 0.1314685E-04 0.8019438E+00 -12.1255 6 HS- 0.1743569E-04 0.1162526E-02 0.3843557E+02 6.9867 7 H4SiO4 0.9932582E-09 0.1074730E-06 0.1032672E-01 -9.0029 8 Ca++ 0.3476584E-02 0.3710530E-02 0.1486661E+03 20.9484 9 Mg++ 0.1072977E-06 0.2092943E-06 0.5086840E-02 16.4372 10 Fe++ 0.1589072E-10 0.1819083E-04 0.1015599E+01 12.6079 11 Na+ 0.3100069E-03 0.3110967E-03 0.7149910E+01 8.2366 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9668451E+00 -.8658648E-02 -.9581865E+00 0.0000000E+00 2 H2O 0.5542866E+02 0.5519582E+02 0.2328432E+00 0.0000000E+00 3 Cl- 0.1728894E-03 0.1728894E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.8332432E-03 -.1138397E-02 0.1971640E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5077523E-03 0.1155731E-02 -.1663483E-02 0.0000000E+00 7 H4SiO4 0.2813093E+00 0.1068448E-06 0.2813092E+00 0.0000000E+00 8 Ca++ 0.4133480E-02 0.3688841E-02 0.4446390E-03 0.0000000E+00 9 Mg++ 0.4382699E+00 0.2080709E-06 0.4382697E+00 0.0000000E+00 10 Fe++ 0.4153692E-01 0.1808450E-04 0.4151883E-01 0.0000000E+00 11 Na+ 0.3092782E-03 0.3092782E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.994452E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 38.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1482E-03 -3.829 0.7532E-01 -1.123 0.1736 0.1957E-01 brucite 0.3467E-01 -1.460 2.022 0.306 4.661 0.8541 greenalite 0.5900E-02 -2.229 2.193 0.341 5.054 0.7068 lizardite 0.1345 -0.871 37.28 1.571 85.92 14.32 magnetite 0.7738E-02 -2.111 1.791 0.253 4.129 0.3445 troilite-low 0.3082E-03 -3.511 0.2709E-01 -1.567 0.6243E-01 0.5603E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4201E-01 0.4201E-01 1.0000 -1.377 lizardite 0.9580E+00 0.9580E+00 1.0000 -0.019 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 43.389393 g Volume = 16.252458 cm3 Porosity: 0.8972% V(tot) - V(min): 0.14714E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 38.4990000 g log = 1.5854 Original solution: 999.9993000 g Original solution / Rock added: 25.97 (Water/Rock Ratio), log = 1.4146 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.8455 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6261E-02 0.8468 0.3099E-01 0.3660E-01 CO2,gas 0.1980E-28 1.0583 0.1225E-27 0.1157E-27 CH4,gas 0.1721E-02 1.0920 0.1099E-01 0.1006E-01 H2,gas 0.9920E+00 1.0038 0.5821E+01 0.5799E+01 H2S,gas 0.3486E-09 0.9606 0.1958E-08 0.2038E-08 S2,gas 0.7534E-45 1.0000 0.4404E-44 0.4404E-44 CO,gas 0.3793E-31 1.0000 0.2217E-30 0.2217E-30 SO3,gas 0.1025E-77 1.0000 0.5990E-77 0.5990E-77 O2,gas 0.7348E-19 1.0000 0.4295E-18 0.4295E-18 SO2,gas 0.8320E-48 1.0000 0.4864E-47 0.4864E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.72 -28.91 -9.637 0.39444E+05 -27.912 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40371E+04 -1.959 4 H2,gas 9.42 9.18 -0.23 -0.134 0.32060E+03 0.765 5 H2S,gas -6.90 -16.61 -9.71 -4.854 0.13245E+05 -8.708 6 S2,gas -6.24 -51.59 -45.36 -6.978 0.61879E+05 -44.356 7 CO,gas 5.11 -26.54 -31.65 -9.740 0.43185E+05 -30.654 8 SO3,gas 24.88 -53.35 -78.22 -19.556 0.10672E+06 -77.223 9 O2,gas 66.26 -18.37 -84.62 -56.417 0.11545E+06 -83.625 10 SO2,gas 4.15 -44.16 -48.31 -12.883 0.65913E+05 -47.313 11 HCl,gas 7.30 -15.61 -22.92 -11.458 0.31265E+05 -22.917 25 chrysotile 32.29 31.31 -0.99 -0.082 0.13455E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15475E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31379E+04 36 hedenbergite 19.24 15.55 -3.69 -0.369 0.50346E+04 42 fayalite 19.91 16.21 -3.70 -0.528 0.50451E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65679E+04 49 hematite 18.00 16.03 -1.97 -0.239 0.26857E+04 50 iron 24.46 21.79 -2.66 -0.561 0.36342E+04 59 magnesioferrite 36.36 32.47 -3.89 -0.318 0.53108E+04 62 monticellite 32.00 28.38 -3.61 -0.516 0.49291E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.61 -3.16 -0.791 0.43145E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.65 -0.240 0.89189E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38364E+04 92 wollastonite 13.43 11.95 -1.49 -0.297 0.20273E+04 93 pseudo-wollastonite 14.17 11.95 -2.23 -0.445 0.30383E+04 94 akaganeite 10.87 8.02 -2.85 -0.617 0.38940E+04 101 jennite 29.46 25.92 -3.54 -0.456 0.48262E+04 102 portlandite 22.80 20.95 -1.86 -0.371 0.25321E+04 103 tobermorite 11.34 8.45 -2.89 -0.789 0.39444E+04 106 ferrous-oxide 13.53 12.61 -0.93 -0.232 0.12639E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 38.4990000 g New total amount of reactant added: 39.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3894E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 39.4990000 Water: Moles liquid = 0.5518E+02 kg liquid = 0.9940E+00 Moles total = 0.5543E+02 kg total = 0.9985E+00 Activity = 0.9999 Stoichiometric ionic strength = .5973377E-02 Osmotic coef. = 0.9453 True ionic strength = .1098467E-01 Chg. balance for total moles = -.3894E-13 Max. difference allowed = 0.1738E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17880E-11 -11.7476 0.15845E-11 -11.8001 0.88620E+00 -0.0525 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.17464E-03 -3.7579 0.15407E-03 -3.8123 0.88223E+00 -0.0544 4 SO4-- 0.25734E-29 -29.5895 0.16584E-29 -29.7803 0.64445E+00 -0.1908 5 HCO3- 0.12539E-23 -23.9017 0.11066E-23 -23.9560 0.88256E+00 -0.0543 6 HS- 0.17349E-04 -4.7607 0.15306E-04 -4.8151 0.88226E+00 -0.0544 7 H4SiO4 0.99288E-09 -9.0031 0.99288E-09 -9.0031 0.10000E+01 0.0000 8 Ca++ 0.34787E-02 -2.4586 0.22348E-02 -2.6508 0.64244E+00 -0.1922 9 Mg++ 0.10711E-06 -6.9702 0.68710E-07 -7.1630 0.64150E+00 -0.1928 10 Fe++ 0.15958E-10 -10.7970 0.10240E-10 -10.9897 0.64171E+00 -0.1927 11 Na+ 0.31394E-03 -3.5032 0.27691E-03 -3.5577 0.88204E+00 -0.0545 12 HSiO3- 0.10254E-06 -6.9891 0.90462E-07 -7.0435 0.88223E+00 -0.0544 13 Ca(HSiO3)+ 0.23390E-08 -8.6310 0.20644E-08 -8.6852 0.88259E+00 -0.0542 14 Mg(HSiO3)+ 0.12788E-12 -12.8932 0.11286E-12 -12.9474 0.88259E+00 -0.0542 15 NaHSiO3,aq 0.16930E-08 -8.7713 0.16930E-08 -8.7713 0.10000E+01 0.0000 16 CH4,aq 0.13149E-04 -4.8811 0.13131E-04 -4.8817 0.99862E+00 -0.0006 17 C2H6,aq 0.24159E-19 -19.6169 0.24125E-19 -19.6175 0.99862E+00 -0.0006 26 CaCl+ 0.19862E-06 -6.7020 0.17530E-06 -6.7562 0.88259E+00 -0.0542 27 CaCl2,aq 0.11978E-10 -10.9216 0.11978E-10 -10.9216 0.10000E+01 0.0000 28 CaOH+ 0.23408E-03 -3.6306 0.20660E-03 -3.6849 0.88259E+00 -0.0542 30 HCl,aq 0.47882E-16 -16.3198 0.47882E-16 -16.3198 0.10000E+01 0.0000 35 FeCl+ 0.12334E-14 -14.9089 0.10886E-14 -14.9631 0.88259E+00 -0.0542 38 FeO,aq 0.16101E-07 -7.7932 0.16101E-07 -7.7932 0.10000E+01 0.0000 39 FeOH+ 0.35626E-08 -8.4482 0.31443E-08 -8.5025 0.88259E+00 -0.0542 40 HFeO2- 0.18299E-04 -4.7376 0.16144E-04 -4.7920 0.88223E+00 -0.0544 41 FeO+ 0.66636E-18 -18.1763 0.58812E-18 -18.2305 0.88259E+00 -0.0542 43 FeO2- 0.28154E-10 -10.5505 0.24838E-10 -10.6049 0.88223E+00 -0.0544 44 HFeO2,aq 0.15725E-12 -12.8034 0.15725E-12 -12.8034 0.10000E+01 0.0000 45 H2,aq 0.46100E-02 -2.3363 0.46036E-02 -2.3369 0.99862E+00 -0.0006 48 MgCl+ 0.87704E-11 -11.0570 0.77407E-11 -11.1112 0.88259E+00 -0.0542 49 MgOH+ 0.10189E-06 -6.9919 0.89929E-07 -7.0461 0.88259E+00 -0.0542 50 NaCl,aq 0.71101E-08 -8.1481 0.71101E-08 -8.1481 0.10000E+01 0.0000 51 NaOH,aq 0.10959E-05 -5.9602 0.10959E-05 -5.9602 0.10000E+01 0.0000 53 OH- 0.72955E-02 -2.1369 0.64354E-02 -2.1914 0.88210E+00 -0.0545 56 H2S,aq 0.23499E-09 -9.6290 0.23466E-09 -9.6296 0.99862E+00 -0.0006 57 S2-2 0.11419E-19 -19.9424 0.73529E-20 -20.1335 0.64395E+00 -0.1912 Charge balance for all species = -.3916E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1788005E-11 -.8738327E-02 -.8805069E+01 0.0000 2 H2O 0.1000000E+01 0.5552044E+02 0.9999176E+06 0.0000 3 Cl- 0.1746393E-03 0.1748451E-03 0.6196924E+01 7.9878 4 SO4-- 0.2573395E-29 -.1165652E-02 -.1119409E+03 -6.1801 5 HCO3- 0.1253879E-23 0.1314887E-04 0.8020666E+00 -12.1559 6 HS- 0.1734912E-04 0.1183002E-02 0.3911250E+02 6.9850 7 H4SiO4 0.9928774E-09 0.1075632E-06 0.1033539E-01 -9.0031 8 Ca++ 0.3478674E-02 0.3712959E-02 0.1487634E+03 20.9494 9 Mg++ 0.1071071E-06 0.2090087E-06 0.5079896E-02 16.4372 10 Fe++ 0.1595796E-10 0.1831908E-04 0.1022759E+01 12.6105 11 Na+ 0.3139388E-03 0.3150435E-03 0.7240616E+01 8.2424 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.9919590E+00 -.8685914E-02 -.9832730E+00 0.0000000E+00 2 H2O 0.5542661E+02 0.5518743E+02 0.2391834E+00 0.0000000E+00 3 Cl- 0.1737963E-03 0.1737963E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.8542240E-03 -.1158661E-02 0.2012885E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5209410E-03 0.1175906E-02 -.1696847E-02 0.0000000E+00 7 H4SiO4 0.2886162E+00 0.1069181E-06 0.2886161E+00 0.0000000E+00 8 Ca++ 0.4240470E-02 0.3690688E-02 0.5497813E-03 0.0000000E+00 9 Mg++ 0.4496538E+00 0.2077550E-06 0.4496536E+00 0.0000000E+00 10 Fe++ 0.4261582E-01 0.1820920E-04 0.4259762E-01 0.0000000E+00 11 Na+ 0.3131538E-03 0.3131538E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.6939E-16 Mass of aqueous solution: 0.994300E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 39.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1833E-03 -3.737 0.9313E-01 -1.031 0.2092 0.2420E-01 brucite 0.3586E-01 -1.445 2.092 0.321 4.698 0.8834 greenalite 0.6103E-02 -2.214 2.269 0.356 5.096 0.7312 lizardite 0.1379 -0.860 38.22 1.582 85.84 14.68 magnetite 0.7868E-02 -2.104 1.822 0.260 4.091 0.3503 troilite-low 0.3160E-03 -3.500 0.2778E-01 -1.556 0.6240E-01 0.5746E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4238E-01 0.4238E-01 1.0000 -1.373 lizardite 0.9576E+00 0.9576E+00 1.0000 -0.019 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 44.524628 g Volume = 16.678439 cm3 Porosity: 0.7212% V(tot) - V(min): 0.12116E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 39.4990000 g log = 1.5966 Original solution: 999.9993000 g Original solution / Rock added: 25.32 (Water/Rock Ratio), log = 1.4034 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 5.9505 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6170E-02 0.8442 0.3099E-01 0.3671E-01 CO2,gas 0.1808E-28 1.0598 0.1140E-27 0.1076E-27 CH4,gas 0.1688E-02 1.0941 0.1099E-01 0.1004E-01 H2,gas 0.9921E+00 1.0039 0.5927E+01 0.5904E+01 H2S,gas 0.3407E-09 0.9599 0.1946E-08 0.2027E-08 S2,gas 0.7054E-45 1.0000 0.4197E-44 0.4197E-44 CO,gas 0.3531E-31 1.0000 0.2101E-30 0.2101E-30 SO3,gas 0.9311E-78 1.0000 0.5541E-77 0.5541E-77 O2,gas 0.6963E-19 1.0000 0.4143E-18 0.4143E-18 SO2,gas 0.7697E-48 1.0000 0.4580E-47 0.4580E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.76 -28.94 -9.648 0.39487E+05 -27.943 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40370E+04 -1.959 4 H2,gas 9.42 9.19 -0.23 -0.130 0.30993E+03 0.773 5 H2S,gas -6.90 -16.62 -9.71 -4.855 0.13248E+05 -8.711 6 S2,gas -6.24 -51.61 -45.38 -6.981 0.61907E+05 -44.377 7 CO,gas 5.11 -26.56 -31.68 -9.747 0.43217E+05 -30.678 8 SO3,gas 24.88 -53.38 -78.26 -19.564 0.10676E+06 -77.256 9 O2,gas 66.26 -18.38 -84.64 -56.427 0.11547E+06 -83.641 10 SO2,gas 4.15 -44.19 -48.34 -12.890 0.65948E+05 -47.339 11 HCl,gas 7.30 -15.61 -22.92 -11.458 0.31263E+05 -22.915 25 chrysotile 32.29 31.31 -0.99 -0.082 0.13460E+04 27 chlorite-Al-free 63.75 62.61 -1.13 -0.047 0.15484E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31370E+04 36 hedenbergite 19.24 15.55 -3.69 -0.369 0.50301E+04 42 fayalite 19.91 16.22 -3.69 -0.528 0.50382E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65681E+04 49 hematite 18.00 16.03 -1.97 -0.239 0.26893E+04 50 iron 24.46 21.80 -2.65 -0.559 0.36200E+04 59 magnesioferrite 36.36 32.47 -3.90 -0.318 0.53144E+04 62 monticellite 32.00 28.38 -3.61 -0.516 0.49279E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.61 -3.16 -0.790 0.43109E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.241 0.89365E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38352E+04 92 wollastonite 13.43 11.95 -1.49 -0.297 0.20261E+04 93 pseudo-wollastonite 14.17 11.95 -2.23 -0.445 0.30371E+04 94 akaganeite 10.87 8.01 -2.86 -0.617 0.38957E+04 101 jennite 29.46 25.92 -3.54 -0.455 0.48240E+04 102 portlandite 22.80 20.95 -1.85 -0.371 0.25307E+04 103 tobermorite 11.34 8.45 -2.89 -0.789 0.39435E+04 106 ferrous-oxide 13.53 12.61 -0.92 -0.231 0.12604E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 39.4990000 g New total amount of reactant added: 40.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3913E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 40.4990000 Water: Moles liquid = 0.5517E+02 kg liquid = 0.9938E+00 Moles total = 0.5542E+02 kg total = 0.9985E+00 Activity = 0.9999 Stoichiometric ionic strength = .5950307E-02 Osmotic coef. = 0.9455 True ionic strength = .1099493E-01 Chg. balance for total moles = -.3913E-13 Max. difference allowed = 0.1747E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17864E-11 -11.7480 0.15830E-11 -11.8005 0.88616E+00 -0.0525 2 H2O 0.99992E+00 0.0000 0.99992E+00 0.0000 3 Cl- 0.17558E-03 -3.7555 0.15489E-03 -3.8100 0.88219E+00 -0.0544 4 SO4-- 0.23912E-29 -29.6214 0.15408E-29 -29.8123 0.64434E+00 -0.1909 5 HCO3- 0.11708E-23 -23.9315 0.10333E-23 -23.9858 0.88252E+00 -0.0543 6 HS- 0.17266E-04 -4.7628 0.15232E-04 -4.8172 0.88222E+00 -0.0544 7 H4SiO4 0.99251E-09 -9.0033 0.99251E-09 -9.0033 0.10000E+01 0.0000 8 Ca++ 0.34807E-02 -2.4583 0.22357E-02 -2.6506 0.64233E+00 -0.1922 9 Mg++ 0.10692E-06 -6.9709 0.68579E-07 -7.1638 0.64139E+00 -0.1929 10 Fe++ 0.16023E-10 -10.7953 0.10280E-10 -10.9880 0.64160E+00 -0.1927 11 Na+ 0.31787E-03 -3.4977 0.28036E-03 -3.5523 0.88200E+00 -0.0545 12 HSiO3- 0.10260E-06 -6.9888 0.90515E-07 -7.0433 0.88219E+00 -0.0544 13 Ca(HSiO3)+ 0.23414E-08 -8.6305 0.20664E-08 -8.6848 0.88255E+00 -0.0543 14 Mg(HSiO3)+ 0.12772E-12 -12.8938 0.11272E-12 -12.9480 0.88255E+00 -0.0543 15 NaHSiO3,aq 0.17151E-08 -8.7657 0.17151E-08 -8.7657 0.10000E+01 0.0000 16 CH4,aq 0.13151E-04 -4.8810 0.13133E-04 -4.8816 0.99862E+00 -0.0006 17 C2H6,aq 0.23749E-19 -19.6244 0.23716E-19 -19.6250 0.99862E+00 -0.0006 26 CaCl+ 0.19977E-06 -6.6995 0.17631E-06 -6.7537 0.88255E+00 -0.0543 27 CaCl2,aq 0.12110E-10 -10.9168 0.12110E-10 -10.9168 0.10000E+01 0.0000 28 CaOH+ 0.23441E-03 -3.6300 0.20688E-03 -3.6843 0.88255E+00 -0.0543 30 HCl,aq 0.48091E-16 -16.3179 0.48091E-16 -16.3179 0.10000E+01 0.0000 35 FeCl+ 0.12449E-14 -14.9049 0.10987E-14 -14.9591 0.88255E+00 -0.0543 38 FeO,aq 0.16194E-07 -7.7906 0.16194E-07 -7.7906 0.10000E+01 0.0000 39 FeOH+ 0.35801E-08 -8.4461 0.31596E-08 -8.5004 0.88255E+00 -0.0543 40 HFeO2- 0.18424E-04 -4.7346 0.16254E-04 -4.7890 0.88219E+00 -0.0544 41 FeO+ 0.66383E-18 -18.1779 0.58586E-18 -18.2322 0.88255E+00 -0.0543 43 FeO2- 0.28100E-10 -10.5513 0.24790E-10 -10.6057 0.88219E+00 -0.0544 44 HFeO2,aq 0.15679E-12 -12.8047 0.15679E-12 -12.8047 0.10000E+01 0.0000 45 H2,aq 0.46910E-02 -2.3287 0.46845E-02 -2.3293 0.99862E+00 -0.0006 48 MgCl+ 0.88008E-11 -11.0555 0.77671E-11 -11.1097 0.88255E+00 -0.0543 49 MgOH+ 0.10180E-06 -6.9923 0.89843E-07 -7.0465 0.88255E+00 -0.0543 50 NaCl,aq 0.72372E-08 -8.1404 0.72372E-08 -8.1404 0.10000E+01 0.0000 51 NaOH,aq 0.11106E-05 -5.9544 0.11106E-05 -5.9544 0.10000E+01 0.0000 53 OH- 0.73028E-02 -2.1365 0.64415E-02 -2.1910 0.88206E+00 -0.0545 56 H2S,aq 0.23363E-09 -9.6315 0.23330E-09 -9.6321 0.99862E+00 -0.0006 57 S2-2 0.11115E-19 -19.9541 0.71561E-20 -20.1453 0.64384E+00 -0.1912 Charge balance for all species = -.3929E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1786375E-11 -.8766566E-02 -.8833519E+01 0.0000 2 H2O 0.1000000E+01 0.5552053E+02 0.9999187E+06 0.0000 3 Cl- 0.1755774E-03 0.1757845E-03 0.6230216E+01 7.9905 4 SO4-- 0.2391241E-29 -.1185899E-02 -.1138852E+03 -6.2112 5 HCO3- 0.1170837E-23 0.1315089E-04 0.8021895E+00 -12.1853 6 HS- 0.1726587E-04 0.1203166E-02 0.3977914E+02 6.9833 7 H4SiO4 0.9925059E-09 0.1076516E-06 0.1034387E-01 -9.0033 8 Ca++ 0.3480671E-02 0.3715285E-02 0.1488565E+03 20.9504 9 Mg++ 0.1069219E-06 0.2087312E-06 0.5073149E-02 16.4372 10 Fe++ 0.1602312E-10 0.1844412E-04 0.1029739E+01 12.6130 11 Na+ 0.3178719E-03 0.3189915E-03 0.7331349E+01 8.2482 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1017073E+01 -.8712644E-02 -.1008360E+01 0.0000000E+00 2 H2O 0.5542456E+02 0.5517903E+02 0.2455276E+00 0.0000000E+00 3 Cl- 0.1747033E-03 0.1747033E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.8752048E-03 -.1178605E-02 0.2053810E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5341297E-03 0.1195765E-02 -.1729895E-02 0.0000000E+00 7 H4SiO4 0.2959231E+00 0.1069894E-06 0.2959230E+00 0.0000000E+00 8 Ca++ 0.4347460E-02 0.3692433E-02 0.6550266E-03 0.0000000E+00 9 Mg++ 0.4610377E+00 0.2074473E-06 0.4610375E+00 0.0000000E+00 10 Fe++ 0.4369473E-01 0.1833067E-04 0.4367640E-01 0.0000000E+00 11 Na+ 0.3170294E-03 0.3170294E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4163E-16 Mass of aqueous solution: 0.994148E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 40.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.2183E-03 -3.661 0.1110 -0.955 0.2430 0.2883E-01 brucite 0.3706E-01 -1.431 2.162 0.335 4.734 0.9129 greenalite 0.6308E-02 -2.200 2.345 0.370 5.136 0.7557 lizardite 0.1413 -0.850 39.16 1.593 85.77 15.05 magnetite 0.7997E-02 -2.097 1.851 0.267 4.055 0.3560 troilite-low 0.3239E-03 -3.490 0.2847E-01 -1.546 0.6236E-01 0.5889E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4273E-01 0.4273E-01 1.0000 -1.369 lizardite 0.9573E+00 0.9573E+00 1.0000 -0.019 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 45.659919 g Volume = 17.104477 cm3 Porosity: 0.5531% V(tot) - V(min): 0.95123E-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: 40.4990000 g log = 1.6074 Original solution: 999.9993000 g Original solution / Rock added: 24.69 (Water/Rock Ratio), log = 1.3926 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.0540 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6083E-02 0.8416 0.3099E-01 0.3683E-01 CO2,gas 0.1655E-28 1.0613 0.1063E-27 0.1002E-27 CH4,gas 0.1656E-02 1.0961 0.1099E-01 0.1003E-01 H2,gas 0.9923E+00 1.0040 0.6031E+01 0.6007E+01 H2S,gas 0.3331E-09 0.9592 0.1935E-08 0.2017E-08 S2,gas 0.6619E-45 1.0000 0.4007E-44 0.4007E-44 CO,gas 0.3294E-31 1.0000 0.1994E-30 0.1994E-30 SO3,gas 0.8487E-78 1.0000 0.5138E-77 0.5138E-77 O2,gas 0.6610E-19 1.0000 0.4002E-18 0.4002E-18 SO2,gas 0.7139E-48 1.0000 0.4322E-47 0.4322E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.79 -28.97 -9.658 0.39528E+05 -27.973 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40370E+04 -1.959 4 H2,gas 9.42 9.20 -0.22 -0.125 0.29961E+03 0.780 5 H2S,gas -6.90 -16.62 -9.71 -4.857 0.13252E+05 -8.713 6 S2,gas -6.24 -51.63 -45.40 -6.984 0.61935E+05 -44.397 7 CO,gas 5.11 -26.59 -31.70 -9.754 0.43248E+05 -30.700 8 SO3,gas 24.88 -53.41 -78.29 -19.572 0.10681E+06 -77.289 9 O2,gas 66.26 -18.40 -84.66 -56.437 0.11549E+06 -83.656 10 SO2,gas 4.15 -44.21 -48.36 -12.897 0.65983E+05 -47.364 11 HCl,gas 7.30 -15.61 -22.91 -11.457 0.31260E+05 -22.913 25 chrysotile 32.29 31.31 -0.99 -0.082 0.13464E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15492E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31360E+04 36 hedenbergite 19.24 15.56 -3.68 -0.368 0.50258E+04 42 fayalite 19.91 16.22 -3.69 -0.527 0.50315E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65683E+04 49 hematite 18.00 16.03 -1.97 -0.239 0.26927E+04 50 iron 24.46 21.81 -2.64 -0.556 0.36062E+04 59 magnesioferrite 36.36 32.46 -3.90 -0.318 0.53178E+04 62 monticellite 32.00 28.38 -3.61 -0.516 0.49267E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.61 -3.16 -0.789 0.43075E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.241 0.89536E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38340E+04 92 wollastonite 13.43 11.95 -1.48 -0.297 0.20250E+04 93 pseudo-wollastonite 14.17 11.95 -2.23 -0.445 0.30359E+04 94 akaganeite 10.87 8.01 -2.86 -0.618 0.38975E+04 101 jennite 29.46 25.92 -3.53 -0.455 0.48220E+04 102 portlandite 22.80 20.95 -1.85 -0.371 0.25294E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39426E+04 106 ferrous-oxide 13.53 12.61 -0.92 -0.230 0.12569E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 40.4990000 g New total amount of reactant added: 41.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3910E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 41.4990000 Water: Moles liquid = 0.5516E+02 kg liquid = 0.9937E+00 Moles total = 0.5542E+02 kg total = 0.9985E+00 Activity = 0.9999 Stoichiometric ionic strength = .5927498E-02 Osmotic coef. = 0.9456 True ionic strength = .1100491E-01 Chg. balance for total moles = -.3910E-13 Max. difference allowed = 0.1756E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17848E-11 -11.7484 0.15815E-11 -11.8009 0.88613E+00 -0.0525 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.17652E-03 -3.7532 0.15571E-03 -3.8077 0.88215E+00 -0.0545 4 SO4-- 0.22272E-29 -29.6522 0.14348E-29 -29.8432 0.64423E+00 -0.1910 5 HCO3- 0.10957E-23 -23.9603 0.96693E-24 -24.0146 0.88248E+00 -0.0543 6 HS- 0.17186E-04 -4.7648 0.15161E-04 -4.8193 0.88218E+00 -0.0544 7 H4SiO4 0.99214E-09 -9.0034 0.99214E-09 -9.0034 0.10000E+01 0.0000 8 Ca++ 0.34826E-02 -2.4581 0.22366E-02 -2.6504 0.64222E+00 -0.1923 9 Mg++ 0.10674E-06 -6.9717 0.68452E-07 -7.1646 0.64128E+00 -0.1929 10 Fe++ 0.16086E-10 -10.7935 0.10319E-10 -10.9864 0.64149E+00 -0.1928 11 Na+ 0.32181E-03 -3.4924 0.28382E-03 -3.5470 0.88196E+00 -0.0546 12 HSiO3- 0.10266E-06 -6.9886 0.90566E-07 -7.0430 0.88215E+00 -0.0545 13 Ca(HSiO3)+ 0.23437E-08 -8.6301 0.20684E-08 -8.6844 0.88251E+00 -0.0543 14 Mg(HSiO3)+ 0.12756E-12 -12.8943 0.11257E-12 -12.9486 0.88251E+00 -0.0543 15 NaHSiO3,aq 0.17372E-08 -8.7601 0.17372E-08 -8.7601 0.10000E+01 0.0000 16 CH4,aq 0.13153E-04 -4.8810 0.13135E-04 -4.8816 0.99863E+00 -0.0006 17 C2H6,aq 0.23359E-19 -19.6315 0.23327E-19 -19.6321 0.99863E+00 -0.0006 26 CaCl+ 0.20092E-06 -6.6970 0.17731E-06 -6.7513 0.88251E+00 -0.0543 27 CaCl2,aq 0.12244E-10 -10.9121 0.12244E-10 -10.9121 0.10000E+01 0.0000 28 CaOH+ 0.23473E-03 -3.6294 0.20715E-03 -3.6837 0.88251E+00 -0.0543 30 HCl,aq 0.48301E-16 -16.3160 0.48301E-16 -16.3160 0.10000E+01 0.0000 35 FeCl+ 0.12562E-14 -14.9009 0.11086E-14 -14.9552 0.88251E+00 -0.0543 38 FeO,aq 0.16286E-07 -7.7882 0.16286E-07 -7.7882 0.10000E+01 0.0000 39 FeOH+ 0.35971E-08 -8.4440 0.31745E-08 -8.4983 0.88251E+00 -0.0543 40 HFeO2- 0.18546E-04 -4.7317 0.16361E-04 -4.7862 0.88215E+00 -0.0545 41 FeO+ 0.66138E-18 -18.1796 0.58367E-18 -18.2338 0.88251E+00 -0.0543 43 FeO2- 0.28049E-10 -10.5521 0.24743E-10 -10.6065 0.88215E+00 -0.0545 44 HFeO2,aq 0.15635E-12 -12.8059 0.15635E-12 -12.8059 0.10000E+01 0.0000 45 H2,aq 0.47708E-02 -2.3214 0.47642E-02 -2.3220 0.99863E+00 -0.0006 48 MgCl+ 0.88314E-11 -11.0540 0.77938E-11 -11.1083 0.88251E+00 -0.0543 49 MgOH+ 0.10171E-06 -6.9926 0.89760E-07 -7.0469 0.88251E+00 -0.0543 50 NaCl,aq 0.73652E-08 -8.1328 0.73652E-08 -8.1328 0.10000E+01 0.0000 51 NaOH,aq 0.11253E-05 -5.9487 0.11253E-05 -5.9487 0.10000E+01 0.0000 53 OH- 0.73099E-02 -2.1361 0.64475E-02 -2.1906 0.88202E+00 -0.0545 56 H2S,aq 0.23231E-09 -9.6339 0.23200E-09 -9.6345 0.99863E+00 -0.0006 57 S2-2 0.10829E-19 -19.9654 0.69707E-20 -20.1567 0.64373E+00 -0.1913 Charge balance for all species = -.3931E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1784790E-11 -.8794296E-02 -.8861457E+01 0.0000 2 H2O 0.1000000E+01 0.5552062E+02 0.9999197E+06 0.0000 3 Cl- 0.1765159E-03 0.1767242E-03 0.6263518E+01 7.9932 4 SO4-- 0.2227205E-29 -.1205841E-02 -.1158002E+03 -6.2414 5 HCO3- 0.1095694E-23 0.1315291E-04 0.8023125E+00 -12.2137 6 HS- 0.1718575E-04 0.1223027E-02 0.4043577E+02 6.9816 7 H4SiO4 0.9921434E-09 0.1077381E-06 0.1035218E-01 -9.0034 8 Ca++ 0.3482582E-02 0.3717514E-02 0.1489457E+03 20.9514 9 Mg++ 0.1067419E-06 0.2084613E-06 0.5066587E-02 16.4372 10 Fe++ 0.1608630E-10 0.1856610E-04 0.1036549E+01 12.6155 11 Na+ 0.3218063E-03 0.3229408E-03 0.7422111E+01 8.2540 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1042187E+01 -.8738859E-02 -.1033448E+01 0.0000000E+00 2 H2O 0.5542251E+02 0.5517063E+02 0.2518758E+00 0.0000000E+00 3 Cl- 0.1756102E-03 0.1756102E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.8961856E-03 -.1198240E-02 0.2094425E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5473184E-03 0.1215317E-02 -.1762636E-02 0.0000000E+00 7 H4SiO4 0.3032300E+00 0.1070590E-06 0.3032299E+00 0.0000000E+00 8 Ca++ 0.4454450E-02 0.3694080E-02 0.7603695E-03 0.0000000E+00 9 Mg++ 0.4724217E+00 0.2071472E-06 0.4724214E+00 0.0000000E+00 10 Fe++ 0.4477364E-01 0.1844906E-04 0.4475519E-01 0.0000000E+00 11 Na+ 0.3209050E-03 0.3209050E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.993995E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 41.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.2535E-03 -3.596 0.1288 -0.890 0.2752 0.3346E-01 brucite 0.3826E-01 -1.417 2.232 0.349 4.769 0.9425 greenalite 0.6515E-02 -2.186 2.422 0.384 5.175 0.7804 lizardite 0.1447 -0.839 40.10 1.603 85.70 15.41 magnetite 0.8124E-02 -2.090 1.881 0.274 4.019 0.3617 troilite-low 0.3318E-03 -3.479 0.2917E-01 -1.535 0.6233E-01 0.6032E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4308E-01 0.4308E-01 1.0000 -1.366 lizardite 0.9569E+00 0.9569E+00 1.0000 -0.019 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 46.795264 g Volume = 17.530571 cm3 Porosity: 0.3922% V(tot) - V(min): 0.69029E-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: 41.4990000 g log = 1.6180 Original solution: 999.9993000 g Original solution / Rock added: 24.10 (Water/Rock Ratio), log = 1.3820 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.1558 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.6000E-02 0.8390 0.3099E-01 0.3694E-01 CO2,gas 0.1520E-28 1.0628 0.9942E-28 0.9354E-28 CH4,gas 0.1626E-02 1.0981 0.1099E-01 0.1001E-01 H2,gas 0.9924E+00 1.0041 0.6134E+01 0.6109E+01 H2S,gas 0.3260E-09 0.9585 0.1924E-08 0.2007E-08 S2,gas 0.6223E-45 1.0000 0.3831E-44 0.3831E-44 CO,gas 0.3080E-31 1.0000 0.1896E-30 0.1896E-30 SO3,gas 0.7758E-78 1.0000 0.4776E-77 0.4776E-77 O2,gas 0.6285E-19 1.0000 0.3869E-18 0.3869E-18 SO2,gas 0.6637E-48 1.0000 0.4086E-47 0.4086E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.82 -29.00 -9.668 0.39568E+05 -28.003 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40369E+04 -1.959 4 H2,gas 9.42 9.21 -0.21 -0.121 0.28961E+03 0.788 5 H2S,gas -6.90 -16.62 -9.72 -4.858 0.13255E+05 -8.716 6 S2,gas -6.24 -51.65 -45.42 -6.987 0.61961E+05 -44.417 7 CO,gas 5.11 -26.61 -31.72 -9.761 0.43278E+05 -30.722 8 SO3,gas 24.88 -53.44 -78.32 -19.580 0.10685E+06 -77.321 9 O2,gas 66.26 -18.41 -84.67 -56.447 0.11551E+06 -83.670 10 SO2,gas 4.15 -44.24 -48.39 -12.904 0.66016E+05 -47.389 11 HCl,gas 7.30 -15.61 -22.91 -11.456 0.31257E+05 -22.911 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13468E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15501E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31351E+04 36 hedenbergite 19.24 15.56 -3.68 -0.368 0.50215E+04 42 fayalite 19.91 16.23 -3.68 -0.526 0.50251E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65685E+04 49 hematite 18.00 16.02 -1.98 -0.240 0.26960E+04 50 iron 24.46 21.82 -2.63 -0.554 0.35929E+04 59 magnesioferrite 36.36 32.46 -3.90 -0.318 0.53211E+04 62 monticellite 32.00 28.39 -3.61 -0.516 0.49256E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.62 -3.15 -0.789 0.43042E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.242 0.89702E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38329E+04 92 wollastonite 13.43 11.95 -1.48 -0.297 0.20239E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.445 0.30348E+04 94 akaganeite 10.87 8.01 -2.86 -0.618 0.38991E+04 101 jennite 29.46 25.92 -3.53 -0.455 0.48200E+04 102 portlandite 22.80 20.95 -1.85 -0.371 0.25280E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39417E+04 106 ferrous-oxide 13.53 12.62 -0.92 -0.230 0.12536E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 41.4990000 g New total amount of reactant added: 42.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3952E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 42.4990000 Water: Moles liquid = 0.5515E+02 kg liquid = 0.9935E+00 Moles total = 0.5542E+02 kg total = 0.9984E+00 Activity = 0.9999 Stoichiometric ionic strength = .5904946E-02 Osmotic coef. = 0.9457 True ionic strength = .1101464E-01 Chg. balance for total moles = -.3952E-13 Max. difference allowed = 0.1765E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17832E-11 -11.7488 0.15801E-11 -11.8013 0.88609E+00 -0.0525 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.17745E-03 -3.7509 0.15654E-03 -3.8054 0.88211E+00 -0.0545 4 SO4-- 0.20790E-29 -29.6821 0.13392E-29 -29.8732 0.64413E+00 -0.1910 5 HCO3- 0.10275E-23 -23.9882 0.90671E-24 -24.0425 0.88244E+00 -0.0543 6 HS- 0.17109E-04 -4.7668 0.15092E-04 -4.8212 0.88214E+00 -0.0545 7 H4SiO4 0.99179E-09 -9.0036 0.99179E-09 -9.0036 0.10000E+01 0.0000 8 Ca++ 0.34844E-02 -2.4579 0.22374E-02 -2.6503 0.64212E+00 -0.1924 9 Mg++ 0.10657E-06 -6.9724 0.68328E-07 -7.1654 0.64118E+00 -0.1930 10 Fe++ 0.16148E-10 -10.7919 0.10357E-10 -10.9848 0.64139E+00 -0.1929 11 Na+ 0.32574E-03 -3.4871 0.28728E-03 -3.5417 0.88192E+00 -0.0546 12 HSiO3- 0.10273E-06 -6.9883 0.90616E-07 -7.0428 0.88211E+00 -0.0545 13 Ca(HSiO3)+ 0.23460E-08 -8.6297 0.20702E-08 -8.6840 0.88247E+00 -0.0543 14 Mg(HSiO3)+ 0.12740E-12 -12.8948 0.11243E-12 -12.9491 0.88247E+00 -0.0543 15 NaHSiO3,aq 0.17594E-08 -8.7546 0.17594E-08 -8.7546 0.10000E+01 0.0000 16 CH4,aq 0.13155E-04 -4.8809 0.13137E-04 -4.8815 0.99863E+00 -0.0006 17 C2H6,aq 0.22988E-19 -19.6385 0.22956E-19 -19.6391 0.99863E+00 -0.0006 26 CaCl+ 0.20206E-06 -6.6945 0.17831E-06 -6.7488 0.88247E+00 -0.0543 27 CaCl2,aq 0.12378E-10 -10.9074 0.12378E-10 -10.9074 0.10000E+01 0.0000 28 CaOH+ 0.23504E-03 -3.6289 0.20741E-03 -3.6832 0.88247E+00 -0.0543 30 HCl,aq 0.48512E-16 -16.3142 0.48512E-16 -16.3142 0.10000E+01 0.0000 35 FeCl+ 0.12675E-14 -14.8970 0.11186E-14 -14.9513 0.88247E+00 -0.0543 38 FeO,aq 0.16375E-07 -7.7858 0.16375E-07 -7.7858 0.10000E+01 0.0000 39 FeOH+ 0.36137E-08 -8.4421 0.31889E-08 -8.4964 0.88247E+00 -0.0543 40 HFeO2- 0.18665E-04 -4.7290 0.16465E-04 -4.7834 0.88211E+00 -0.0545 41 FeO+ 0.65901E-18 -18.1811 0.58156E-18 -18.2354 0.88247E+00 -0.0543 43 FeO2- 0.27999E-10 -10.5529 0.24698E-10 -10.6073 0.88211E+00 -0.0545 44 HFeO2,aq 0.15593E-12 -12.8071 0.15593E-12 -12.8071 0.10000E+01 0.0000 45 H2,aq 0.48493E-02 -2.3143 0.48427E-02 -2.3149 0.99863E+00 -0.0006 48 MgCl+ 0.88624E-11 -11.0525 0.78208E-11 -11.1068 0.88247E+00 -0.0543 49 MgOH+ 0.10162E-06 -6.9930 0.89679E-07 -7.0473 0.88247E+00 -0.0543 50 NaCl,aq 0.74943E-08 -8.1253 0.74943E-08 -8.1253 0.10000E+01 0.0000 51 NaOH,aq 0.11401E-05 -5.9431 0.11401E-05 -5.9431 0.10000E+01 0.0000 53 OH- 0.73168E-02 -2.1357 0.64533E-02 -2.1902 0.88198E+00 -0.0545 56 H2S,aq 0.23105E-09 -9.6363 0.23074E-09 -9.6369 0.99863E+00 -0.0006 57 S2-2 0.10558E-19 -19.9764 0.67957E-20 -20.1678 0.64363E+00 -0.1914 Charge balance for all species = -.3907E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1783246E-11 -.8821536E-02 -.8888900E+01 0.0000 2 H2O 0.1000000E+01 0.5552070E+02 0.9999208E+06 0.0000 3 Cl- 0.1774546E-03 0.1776642E-03 0.6296830E+01 7.9959 4 SO4-- 0.2079038E-29 -.1225485E-02 -.1176866E+03 -6.2705 5 HCO3- 0.1027502E-23 0.1315494E-04 0.8024355E+00 -12.2412 6 HS- 0.1710857E-04 0.1242594E-02 0.4108267E+02 6.9801 7 H4SiO4 0.9917895E-09 0.1078229E-06 0.1036032E-01 -9.0036 8 Ca++ 0.3484410E-02 0.3719651E-02 0.1490312E+03 20.9524 9 Mg++ 0.1065667E-06 0.2081987E-06 0.5060201E-02 16.4372 10 Fe++ 0.1614759E-10 0.1868515E-04 0.1043195E+01 12.6178 11 Na+ 0.3257419E-03 0.3268913E-03 0.7512900E+01 8.2596 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1067301E+01 -.8764579E-02 -.1058536E+01 0.0000000E+00 2 H2O 0.5542046E+02 0.5516223E+02 0.2582277E+00 0.0000000E+00 3 Cl- 0.1765171E-03 0.1765171E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.9171663E-03 -.1217572E-02 0.2134739E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5605071E-03 0.1234571E-02 -.1795078E-02 0.0000000E+00 7 H4SiO4 0.3105370E+00 0.1071268E-06 0.3105369E+00 0.0000000E+00 8 Ca++ 0.4561440E-02 0.3695635E-02 0.8658052E-03 0.0000000E+00 9 Mg++ 0.4838056E+00 0.2068544E-06 0.4838054E+00 0.0000000E+00 10 Fe++ 0.4585255E-01 0.1856451E-04 0.4583399E-01 0.0000000E+00 11 Na+ 0.3247807E-03 0.3247807E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1804E-15 Mass of aqueous solution: 0.993843E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 42.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.2886E-03 -3.540 0.1467 -0.834 0.3060 0.3810E-01 brucite 0.3946E-01 -1.404 2.302 0.362 4.803 0.9721 greenalite 0.6722E-02 -2.173 2.499 0.398 5.213 0.8053 lizardite 0.1481 -0.829 41.04 1.613 85.63 15.77 magnetite 0.8250E-02 -2.084 1.910 0.281 3.985 0.3673 troilite-low 0.3397E-03 -3.469 0.2986E-01 -1.525 0.6229E-01 0.6175E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4341E-01 0.4341E-01 1.0000 -1.362 lizardite 0.9566E+00 0.9566E+00 1.0000 -0.019 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 47.930662 g Volume = 17.956718 cm3 Porosity: 0.2382% V(tot) - V(min): 0.42882E-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: 42.4990000 g log = 1.6284 Original solution: 999.9993000 g Original solution / Rock added: 23.53 (Water/Rock Ratio), log = 1.3716 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.2561 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5922E-02 0.8365 0.3099E-01 0.3705E-01 CO2,gas 0.1399E-28 1.0644 0.9315E-28 0.8751E-28 CH4,gas 0.1597E-02 1.1001 0.1099E-01 0.9992E-02 H2,gas 0.9925E+00 1.0041 0.6235E+01 0.6209E+01 H2S,gas 0.3193E-09 0.9579 0.1913E-08 0.1997E-08 S2,gas 0.5862E-45 1.0000 0.3667E-44 0.3667E-44 CO,gas 0.2886E-31 1.0000 0.1806E-30 0.1806E-30 SO3,gas 0.7112E-78 1.0000 0.4449E-77 0.4449E-77 O2,gas 0.5985E-19 1.0000 0.3744E-18 0.3744E-18 SO2,gas 0.6184E-48 1.0000 0.3869E-47 0.3869E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.84 -29.03 -9.677 0.39606E+05 -28.031 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40368E+04 -1.959 4 H2,gas 9.42 9.21 -0.21 -0.117 0.27993E+03 0.795 5 H2S,gas -6.90 -16.62 -9.72 -4.859 0.13258E+05 -8.718 6 S2,gas -6.24 -51.67 -45.44 -6.990 0.61987E+05 -44.436 7 CO,gas 5.11 -26.63 -31.74 -9.767 0.43307E+05 -30.743 8 SO3,gas 24.88 -53.48 -78.35 -19.588 0.10689E+06 -77.352 9 O2,gas 66.26 -18.43 -84.68 -56.456 0.11553E+06 -83.685 10 SO2,gas 4.15 -44.26 -48.41 -12.910 0.66048E+05 -47.412 11 HCl,gas 7.30 -15.61 -22.91 -11.455 0.31255E+05 -22.909 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13473E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15509E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31343E+04 36 hedenbergite 19.24 15.56 -3.68 -0.368 0.50174E+04 42 fayalite 19.91 16.23 -3.68 -0.526 0.50188E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65687E+04 49 hematite 18.00 16.02 -1.98 -0.240 0.26993E+04 50 iron 24.46 21.83 -2.62 -0.552 0.35800E+04 59 magnesioferrite 36.36 32.46 -3.90 -0.319 0.53243E+04 62 monticellite 32.00 28.39 -3.61 -0.516 0.49245E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.62 -3.15 -0.788 0.43009E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.72 -0.66 -0.242 0.89862E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38319E+04 92 wollastonite 13.43 11.95 -1.48 -0.297 0.20228E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.445 0.30337E+04 94 akaganeite 10.87 8.01 -2.86 -0.618 0.39007E+04 101 jennite 29.46 25.92 -3.53 -0.455 0.48181E+04 102 portlandite 22.80 20.95 -1.85 -0.370 0.25268E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39408E+04 106 ferrous-oxide 13.53 12.62 -0.92 -0.229 0.12504E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 42.4990000 g New total amount of reactant added: 43.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3927E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 43.4990000 Water: Moles liquid = 0.5514E+02 kg liquid = 0.9934E+00 Moles total = 0.5542E+02 kg total = 0.9984E+00 Activity = 0.9999 Stoichiometric ionic strength = .5882648E-02 Osmotic coef. = 0.9458 True ionic strength = .1102412E-01 Chg. balance for total moles = -.3927E-13 Max. difference allowed = 0.1774E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17817E-11 -11.7492 0.15787E-11 -11.8017 0.88606E+00 -0.0525 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.17839E-03 -3.7486 0.15736E-03 -3.8031 0.88208E+00 -0.0545 4 SO4-- 0.19448E-29 -29.7111 0.12525E-29 -29.9022 0.64403E+00 -0.1911 5 HCO3- 0.96545E-24 -24.0153 0.85192E-24 -24.0696 0.88241E+00 -0.0543 6 HS- 0.17034E-04 -4.7687 0.15026E-04 -4.8232 0.88210E+00 -0.0545 7 H4SiO4 0.99144E-09 -9.0037 0.99144E-09 -9.0037 0.10000E+01 0.0000 8 Ca++ 0.34862E-02 -2.4577 0.22382E-02 -2.6501 0.64202E+00 -0.1925 9 Mg++ 0.10640E-06 -6.9731 0.68208E-07 -7.1662 0.64108E+00 -0.1931 10 Fe++ 0.16207E-10 -10.7903 0.10393E-10 -10.9832 0.64129E+00 -0.1929 11 Na+ 0.32968E-03 -3.4819 0.29074E-03 -3.5365 0.88188E+00 -0.0546 12 HSiO3- 0.10278E-06 -6.9881 0.90664E-07 -7.0426 0.88208E+00 -0.0545 13 Ca(HSiO3)+ 0.23481E-08 -8.6293 0.20721E-08 -8.6836 0.88243E+00 -0.0543 14 Mg(HSiO3)+ 0.12725E-12 -12.8953 0.11229E-12 -12.9497 0.88243E+00 -0.0543 15 NaHSiO3,aq 0.17815E-08 -8.7492 0.17815E-08 -8.7492 0.10000E+01 0.0000 16 CH4,aq 0.13157E-04 -4.8808 0.13139E-04 -4.8814 0.99864E+00 -0.0006 17 C2H6,aq 0.22634E-19 -19.6452 0.22603E-19 -19.6458 0.99864E+00 -0.0006 26 CaCl+ 0.20320E-06 -6.6921 0.17931E-06 -6.7464 0.88243E+00 -0.0543 27 CaCl2,aq 0.12512E-10 -10.9027 0.12512E-10 -10.9027 0.10000E+01 0.0000 28 CaOH+ 0.23533E-03 -3.6283 0.20767E-03 -3.6826 0.88243E+00 -0.0543 30 HCl,aq 0.48723E-16 -16.3123 0.48723E-16 -16.3123 0.10000E+01 0.0000 35 FeCl+ 0.12787E-14 -14.8932 0.11284E-14 -14.9475 0.88243E+00 -0.0543 38 FeO,aq 0.16461E-07 -7.7835 0.16461E-07 -7.7835 0.10000E+01 0.0000 39 FeOH+ 0.36297E-08 -8.4401 0.32030E-08 -8.4944 0.88243E+00 -0.0543 40 HFeO2- 0.18781E-04 -4.7263 0.16567E-04 -4.7808 0.88208E+00 -0.0545 41 FeO+ 0.65672E-18 -18.1826 0.57951E-18 -18.2369 0.88243E+00 -0.0543 43 FeO2- 0.27951E-10 -10.5536 0.24655E-10 -10.6081 0.88208E+00 -0.0545 44 HFeO2,aq 0.15552E-12 -12.8082 0.15552E-12 -12.8082 0.10000E+01 0.0000 45 H2,aq 0.49267E-02 -2.3074 0.49200E-02 -2.3080 0.99864E+00 -0.0006 48 MgCl+ 0.88936E-11 -11.0509 0.78480E-11 -11.1052 0.88243E+00 -0.0543 49 MgOH+ 0.10154E-06 -6.9934 0.89600E-07 -7.0477 0.88243E+00 -0.0543 50 NaCl,aq 0.76244E-08 -8.1178 0.76244E-08 -8.1178 0.10000E+01 0.0000 51 NaOH,aq 0.11548E-05 -5.9375 0.11548E-05 -5.9375 0.10000E+01 0.0000 53 OH- 0.73235E-02 -2.1353 0.64590E-02 -2.1898 0.88195E+00 -0.0546 56 H2S,aq 0.22983E-09 -9.6386 0.22952E-09 -9.6392 0.99864E+00 -0.0006 57 S2-2 0.10303E-19 -19.9870 0.66303E-20 -20.1785 0.64352E+00 -0.1914 Charge balance for all species = -.3941E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1781741E-11 -.8848304E-02 -.8915868E+01 0.0000 2 H2O 0.1000000E+01 0.5552079E+02 0.9999218E+06 0.0000 3 Cl- 0.1783936E-03 0.1786045E-03 0.6330154E+01 7.9986 4 SO4-- 0.1944819E-29 -.1244840E-02 -.1195452E+03 -6.2988 5 HCO3- 0.9654510E-24 0.1315696E-04 0.8025586E+00 -12.2679 6 HS- 0.1703416E-04 0.1261874E-02 0.4172010E+02 6.9785 7 H4SiO4 0.9914438E-09 0.1079062E-06 0.1036831E-01 -9.0037 8 Ca++ 0.3486160E-02 0.3721699E-02 0.1491133E+03 20.9533 9 Mg++ 0.1063962E-06 0.2079429E-06 0.5053981E-02 16.4372 10 Fe++ 0.1620709E-10 0.1880141E-04 0.1049685E+01 12.6201 11 Na+ 0.3296787E-03 0.3308430E-03 0.7603719E+01 8.2652 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1092414E+01 -.8789821E-02 -.1083625E+01 0.0000000E+00 2 H2O 0.5541841E+02 0.5515382E+02 0.2645833E+00 0.0000000E+00 3 Cl- 0.1774240E-03 0.1774240E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.9381471E-03 -.1236612E-02 0.2174759E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5736958E-03 0.1253534E-02 -.1827230E-02 0.0000000E+00 7 H4SiO4 0.3178439E+00 0.1071930E-06 0.3178438E+00 0.0000000E+00 8 Ca++ 0.4668430E-02 0.3697101E-02 0.9713289E-03 0.0000000E+00 9 Mg++ 0.4951895E+00 0.2065685E-06 0.4951893E+00 0.0000000E+00 10 Fe++ 0.4693146E-01 0.1867714E-04 0.4691278E-01 0.0000000E+00 11 Na+ 0.3286563E-03 0.3286563E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1388E-16 Mass of aqueous solution: 0.993690E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 43.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.3238E-03 -3.490 0.1645 -0.784 0.3353 0.4275E-01 brucite 0.4067E-01 -1.391 2.372 0.375 4.835 1.002 greenalite 0.6931E-02 -2.159 2.576 0.411 5.251 0.8303 lizardite 0.1515 -0.820 41.98 1.623 85.56 16.13 magnetite 0.8375E-02 -2.077 1.939 0.288 3.952 0.3729 troilite-low 0.3475E-03 -3.459 0.3055E-01 -1.515 0.6226E-01 0.6318E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4374E-01 0.4374E-01 1.0000 -1.359 lizardite 0.9563E+00 0.9563E+00 1.0000 -0.019 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 49.066112 g Volume = 18.382917 cm3 Porosity: 0.0907% V(tot) - V(min): 0.16683E-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: 43.4990000 g log = 1.6385 Original solution: 999.9993000 g Original solution / Rock added: 22.99 (Water/Rock Ratio), log = 1.3615 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.3550 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5847E-02 0.8341 0.3099E-01 0.3716E-01 CO2,gas 0.1291E-28 1.0659 0.8744E-28 0.8204E-28 CH4,gas 0.1570E-02 1.1021 0.1099E-01 0.9976E-02 H2,gas 0.9926E+00 1.0042 0.6334E+01 0.6308E+01 H2S,gas 0.3129E-09 0.9572 0.1903E-08 0.1988E-08 S2,gas 0.5532E-45 1.0000 0.3516E-44 0.3516E-44 CO,gas 0.2710E-31 1.0000 0.1722E-30 0.1722E-30 SO3,gas 0.6537E-78 1.0000 0.4154E-77 0.4154E-77 O2,gas 0.5708E-19 1.0000 0.3628E-18 0.3628E-18 SO2,gas 0.5775E-48 1.0000 0.3670E-47 0.3670E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.87 -29.06 -9.686 0.39644E+05 -28.058 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40367E+04 -1.959 4 H2,gas 9.42 9.22 -0.20 -0.113 0.27055E+03 0.802 5 H2S,gas -6.90 -16.62 -9.72 -4.860 0.13262E+05 -8.721 6 S2,gas -6.24 -51.69 -45.45 -6.993 0.62012E+05 -44.454 7 CO,gas 5.11 -26.65 -31.76 -9.774 0.43335E+05 -30.764 8 SO3,gas 24.88 -53.51 -78.38 -19.595 0.10693E+06 -77.382 9 O2,gas 66.26 -18.44 -84.70 -56.466 0.11555E+06 -83.698 10 SO2,gas 4.15 -44.29 -48.44 -12.916 0.66080E+05 -47.435 11 HCl,gas 7.30 -15.60 -22.91 -11.454 0.31252E+05 -22.907 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13477E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15518E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31334E+04 36 hedenbergite 19.24 15.57 -3.67 -0.367 0.50135E+04 42 fayalite 19.91 16.24 -3.67 -0.525 0.50128E+04 44 forsterite 28.69 23.87 -4.81 -0.688 0.65690E+04 49 hematite 18.00 16.02 -1.98 -0.240 0.27024E+04 50 iron 24.46 21.84 -2.61 -0.551 0.35675E+04 59 magnesioferrite 36.36 32.46 -3.90 -0.319 0.53275E+04 62 monticellite 32.00 28.39 -3.61 -0.516 0.49235E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.62 -3.15 -0.788 0.42978E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.243 0.90018E+03 91 walstromite 14.76 11.95 -2.81 -0.562 0.38308E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20218E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.445 0.30327E+04 94 akaganeite 10.87 8.01 -2.86 -0.618 0.39023E+04 101 jennite 29.46 25.93 -3.53 -0.455 0.48162E+04 102 portlandite 22.80 20.95 -1.85 -0.370 0.25255E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39400E+04 106 ferrous-oxide 13.53 12.62 -0.91 -0.229 0.12473E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 43.4990000 g New total amount of reactant added: 44.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3946E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 44.4990000 Water: Moles liquid = 0.5513E+02 kg liquid = 0.9932E+00 Moles total = 0.5542E+02 kg total = 0.9983E+00 Activity = 0.9999 Stoichiometric ionic strength = .5860603E-02 Osmotic coef. = 0.9460 True ionic strength = .1103338E-01 Chg. balance for total moles = -.3946E-13 Max. difference allowed = 0.1783E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17803E-11 -11.7495 0.15774E-11 -11.8021 0.88602E+00 -0.0526 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.17933E-03 -3.7463 0.15818E-03 -3.8009 0.88204E+00 -0.0545 4 SO4-- 0.18229E-29 -29.7392 0.11738E-29 -29.9304 0.64393E+00 -0.1912 5 HCO3- 0.90884E-24 -24.0415 0.80194E-24 -24.0959 0.88237E+00 -0.0543 6 HS- 0.16962E-04 -4.7705 0.14962E-04 -4.8250 0.88207E+00 -0.0545 7 H4SiO4 0.99111E-09 -9.0039 0.99111E-09 -9.0039 0.10000E+01 0.0000 8 Ca++ 0.34878E-02 -2.4574 0.22389E-02 -2.6500 0.64192E+00 -0.1925 9 Mg++ 0.10623E-06 -6.9738 0.68091E-07 -7.1669 0.64098E+00 -0.1932 10 Fe++ 0.16265E-10 -10.7887 0.10429E-10 -10.9818 0.64119E+00 -0.1930 11 Na+ 0.33362E-03 -3.4768 0.29420E-03 -3.5314 0.88185E+00 -0.0546 12 HSiO3- 0.10284E-06 -6.9878 0.90712E-07 -7.0423 0.88204E+00 -0.0545 13 Ca(HSiO3)+ 0.23502E-08 -8.6289 0.20738E-08 -8.6832 0.88240E+00 -0.0543 14 Mg(HSiO3)+ 0.12710E-12 -12.8958 0.11216E-12 -12.9502 0.88240E+00 -0.0543 15 NaHSiO3,aq 0.18037E-08 -8.7438 0.18037E-08 -8.7438 0.10000E+01 0.0000 16 CH4,aq 0.13159E-04 -4.8808 0.13141E-04 -4.8814 0.99864E+00 -0.0006 17 C2H6,aq 0.22295E-19 -19.6518 0.22265E-19 -19.6524 0.99864E+00 -0.0006 26 CaCl+ 0.20433E-06 -6.6897 0.18030E-06 -6.7440 0.88240E+00 -0.0543 27 CaCl2,aq 0.12647E-10 -10.8980 0.12647E-10 -10.8980 0.10000E+01 0.0000 28 CaOH+ 0.23562E-03 -3.6278 0.20791E-03 -3.6821 0.88240E+00 -0.0543 30 HCl,aq 0.48936E-16 -16.3104 0.48936E-16 -16.3104 0.10000E+01 0.0000 35 FeCl+ 0.12898E-14 -14.8895 0.11382E-14 -14.9438 0.88240E+00 -0.0543 38 FeO,aq 0.16546E-07 -7.7813 0.16546E-07 -7.7813 0.10000E+01 0.0000 39 FeOH+ 0.36454E-08 -8.4383 0.32167E-08 -8.4926 0.88240E+00 -0.0543 40 HFeO2- 0.18895E-04 -4.7237 0.16666E-04 -4.7782 0.88204E+00 -0.0545 41 FeO+ 0.65450E-18 -18.1841 0.57753E-18 -18.2384 0.88240E+00 -0.0543 43 FeO2- 0.27905E-10 -10.5543 0.24613E-10 -10.6088 0.88204E+00 -0.0545 44 HFeO2,aq 0.15512E-12 -12.8093 0.15512E-12 -12.8093 0.10000E+01 0.0000 45 H2,aq 0.50030E-02 -2.3008 0.49962E-02 -2.3014 0.99864E+00 -0.0006 48 MgCl+ 0.89250E-11 -11.0494 0.78754E-11 -11.1037 0.88240E+00 -0.0543 49 MgOH+ 0.10145E-06 -6.9937 0.89523E-07 -7.0481 0.88240E+00 -0.0543 50 NaCl,aq 0.77555E-08 -8.1104 0.77555E-08 -8.1104 0.10000E+01 0.0000 51 NaOH,aq 0.11696E-05 -5.9320 0.11696E-05 -5.9320 0.10000E+01 0.0000 53 OH- 0.73301E-02 -2.1349 0.64645E-02 -2.1895 0.88191E+00 -0.0546 56 H2S,aq 0.22866E-09 -9.6408 0.22835E-09 -9.6414 0.99864E+00 -0.0006 57 S2-2 0.10061E-19 -19.9973 0.64737E-20 -20.1888 0.64343E+00 -0.1915 Charge balance for all species = -.3942E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1780274E-11 -.8874616E-02 -.8942377E+01 0.0000 2 H2O 0.1000000E+01 0.5552087E+02 0.9999228E+06 0.0000 3 Cl- 0.1793329E-03 0.1795451E-03 0.6363487E+01 8.0012 4 SO4-- 0.1822905E-29 -.1263913E-02 -.1213768E+03 -6.3263 5 HCO3- 0.9088407E-24 0.1315899E-04 0.8026819E+00 -12.2938 6 HS- 0.1696237E-04 0.1280876E-02 0.4234832E+02 6.9771 7 H4SiO4 0.9911060E-09 0.1079879E-06 0.1037616E-01 -9.0039 8 Ca++ 0.3487835E-02 0.3723664E-02 0.1491919E+03 20.9542 9 Mg++ 0.1062300E-06 0.2076935E-06 0.5047919E-02 16.4372 10 Fe++ 0.1626487E-10 0.1891500E-04 0.1056027E+01 12.6224 11 Na+ 0.3336168E-03 0.3347959E-03 0.7694565E+01 8.2707 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1117528E+01 -.8814602E-02 -.1108714E+01 0.0000000E+00 2 H2O 0.5541636E+02 0.5514542E+02 0.2709425E+00 0.0000000E+00 3 Cl- 0.1783309E-03 0.1783309E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.9591279E-03 -.1255366E-02 0.2214494E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.5868845E-03 0.1272214E-02 -.1859098E-02 0.0000000E+00 7 H4SiO4 0.3251508E+00 0.1072576E-06 0.3251507E+00 0.0000000E+00 8 Ca++ 0.4775420E-02 0.3698483E-02 0.1076936E-02 0.0000000E+00 9 Mg++ 0.5065734E+00 0.2062890E-06 0.5065732E+00 0.0000000E+00 10 Fe++ 0.4801037E-01 0.1878708E-04 0.4799158E-01 0.0000000E+00 11 Na+ 0.3325319E-03 0.3325319E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.993538E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 44.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.3590E-03 -3.445 0.1824 -0.739 0.3634 0.4740E-01 brucite 0.4188E-01 -1.378 2.443 0.388 4.867 1.032 greenalite 0.7140E-02 -2.146 2.654 0.424 5.287 0.8554 lizardite 0.1549 -0.810 42.92 1.633 85.50 16.49 magnetite 0.8499E-02 -2.071 1.968 0.294 3.919 0.3784 troilite-low 0.3554E-03 -3.449 0.3124E-01 -1.505 0.6223E-01 0.6461E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4407E-01 0.4407E-01 1.0000 -1.356 lizardite 0.9559E+00 0.9559E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 50.201611 g Volume = 18.809168 cm3 Porosity: -0.0509% V(tot) - V(min): -.95677E-02 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 44.4990000 g log = 1.6484 Original solution: 999.9993000 g Original solution / Rock added: 22.47 (Water/Rock Ratio), log = 1.3516 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.4524 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5776E-02 0.8316 0.3099E-01 0.3727E-01 CO2,gas 0.1194E-28 1.0674 0.8224E-28 0.7705E-28 CH4,gas 0.1544E-02 1.1041 0.1100E-01 0.9960E-02 H2,gas 0.9927E+00 1.0042 0.6432E+01 0.6405E+01 H2S,gas 0.3068E-09 0.9566 0.1893E-08 0.1979E-08 S2,gas 0.5230E-45 1.0000 0.3374E-44 0.3374E-44 CO,gas 0.2549E-31 1.0000 0.1645E-30 0.1645E-30 SO3,gas 0.6023E-78 1.0000 0.3886E-77 0.3886E-77 O2,gas 0.5452E-19 1.0000 0.3518E-18 0.3518E-18 SO2,gas 0.5404E-48 1.0000 0.3487E-47 0.3487E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.90 -29.08 -9.695 0.39680E+05 -28.085 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40366E+04 -1.959 4 H2,gas 9.42 9.23 -0.19 -0.110 0.26144E+03 0.808 5 H2S,gas -6.90 -16.63 -9.72 -4.861 0.13265E+05 -8.723 6 S2,gas -6.24 -51.71 -45.47 -6.996 0.62037E+05 -44.472 7 CO,gas 5.11 -26.67 -31.78 -9.780 0.43362E+05 -30.784 8 SO3,gas 24.88 -53.53 -78.41 -19.603 0.10697E+06 -77.410 9 O2,gas 66.26 -18.45 -84.71 -56.474 0.11557E+06 -83.712 10 SO2,gas 4.15 -44.31 -48.46 -12.922 0.66110E+05 -47.458 11 HCl,gas 7.30 -15.60 -22.91 -11.453 0.31250E+05 -22.906 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13481E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15526E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31326E+04 36 hedenbergite 19.24 15.57 -3.67 -0.367 0.50096E+04 42 fayalite 19.91 16.24 -3.67 -0.524 0.50069E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65692E+04 49 hematite 18.00 16.02 -1.98 -0.240 0.27054E+04 50 iron 24.46 21.85 -2.61 -0.549 0.35553E+04 59 magnesioferrite 36.36 32.45 -3.91 -0.319 0.53305E+04 62 monticellite 32.00 28.39 -3.61 -0.515 0.49225E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.62 -3.15 -0.787 0.42948E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.243 0.90169E+03 91 walstromite 14.76 11.95 -2.81 -0.561 0.38298E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20208E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30317E+04 94 akaganeite 10.87 8.01 -2.86 -0.619 0.39038E+04 101 jennite 29.46 25.93 -3.53 -0.455 0.48144E+04 102 portlandite 22.80 20.95 -1.85 -0.370 0.25243E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39392E+04 106 ferrous-oxide 13.53 12.62 -0.91 -0.228 0.12442E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 44.4990000 g New total amount of reactant added: 45.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3944E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 45.4990000 Water: Moles liquid = 0.5512E+02 kg liquid = 0.9931E+00 Moles total = 0.5541E+02 kg total = 0.9983E+00 Activity = 0.9999 Stoichiometric ionic strength = .5838806E-02 Osmotic coef. = 0.9461 True ionic strength = .1104241E-01 Chg. balance for total moles = -.3944E-13 Max. difference allowed = 0.1792E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17788E-11 -11.7499 0.15760E-11 -11.8024 0.88599E+00 -0.0526 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.18027E-03 -3.7441 0.15900E-03 -3.7986 0.88201E+00 -0.0545 4 SO4-- 0.17119E-29 -29.7665 0.11022E-29 -29.9578 0.64383E+00 -0.1912 5 HCO3- 0.85707E-24 -24.0670 0.75622E-24 -24.1214 0.88234E+00 -0.0544 6 HS- 0.16893E-04 -4.7723 0.14900E-04 -4.8268 0.88203E+00 -0.0545 7 H4SiO4 0.99078E-09 -9.0040 0.99078E-09 -9.0040 0.10000E+01 0.0000 8 Ca++ 0.34894E-02 -2.4572 0.22396E-02 -2.6498 0.64182E+00 -0.1926 9 Mg++ 0.10607E-06 -6.9744 0.67977E-07 -7.1676 0.64088E+00 -0.1932 10 Fe++ 0.16321E-10 -10.7873 0.10463E-10 -10.9803 0.64109E+00 -0.1931 11 Na+ 0.33756E-03 -3.4717 0.29766E-03 -3.5263 0.88181E+00 -0.0546 12 HSiO3- 0.10290E-06 -6.9876 0.90758E-07 -7.0421 0.88201E+00 -0.0545 13 Ca(HSiO3)+ 0.23522E-08 -8.6285 0.20755E-08 -8.6829 0.88236E+00 -0.0544 14 Mg(HSiO3)+ 0.12696E-12 -12.8963 0.11203E-12 -12.9507 0.88236E+00 -0.0544 15 NaHSiO3,aq 0.18258E-08 -8.7385 0.18258E-08 -8.7385 0.10000E+01 0.0000 16 CH4,aq 0.13161E-04 -4.8807 0.13143E-04 -4.8813 0.99865E+00 -0.0006 17 C2H6,aq 0.21972E-19 -19.6581 0.21942E-19 -19.6587 0.99865E+00 -0.0006 26 CaCl+ 0.20547E-06 -6.6873 0.18130E-06 -6.7416 0.88236E+00 -0.0544 27 CaCl2,aq 0.12783E-10 -10.8934 0.12783E-10 -10.8934 0.10000E+01 0.0000 28 CaOH+ 0.23590E-03 -3.6273 0.20815E-03 -3.6816 0.88236E+00 -0.0544 30 HCl,aq 0.49149E-16 -16.3085 0.49149E-16 -16.3085 0.10000E+01 0.0000 35 FeCl+ 0.13009E-14 -14.8858 0.11478E-14 -14.9401 0.88236E+00 -0.0544 38 FeO,aq 0.16629E-07 -7.7791 0.16629E-07 -7.7791 0.10000E+01 0.0000 39 FeOH+ 0.36606E-08 -8.4364 0.32300E-08 -8.4908 0.88236E+00 -0.0544 40 HFeO2- 0.19006E-04 -4.7211 0.16763E-04 -4.7756 0.88201E+00 -0.0545 41 FeO+ 0.65236E-18 -18.1855 0.57561E-18 -18.2399 0.88236E+00 -0.0544 43 FeO2- 0.27860E-10 -10.5550 0.24572E-10 -10.6096 0.88201E+00 -0.0545 44 HFeO2,aq 0.15473E-12 -12.8104 0.15473E-12 -12.8104 0.10000E+01 0.0000 45 H2,aq 0.50782E-02 -2.2943 0.50714E-02 -2.2949 0.99865E+00 -0.0006 48 MgCl+ 0.89567E-11 -11.0478 0.79031E-11 -11.1022 0.88236E+00 -0.0544 49 MgOH+ 0.10137E-06 -6.9941 0.89448E-07 -7.0484 0.88236E+00 -0.0544 50 NaCl,aq 0.78875E-08 -8.1031 0.78875E-08 -8.1031 0.10000E+01 0.0000 51 NaOH,aq 0.11843E-05 -5.9265 0.11843E-05 -5.9265 0.10000E+01 0.0000 53 OH- 0.73366E-02 -2.1345 0.64700E-02 -2.1891 0.88187E+00 -0.0546 56 H2S,aq 0.22752E-09 -9.6430 0.22721E-09 -9.6436 0.99865E+00 -0.0006 Charge balance for all species = -.3947E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1778842E-11 -.8900489E-02 -.8968443E+01 0.0000 2 H2O 0.1000000E+01 0.5552095E+02 0.9999239E+06 0.0000 3 Cl- 0.1802726E-03 0.1804860E-03 0.6396832E+01 8.0038 4 SO4-- 0.1711880E-29 -.1282713E-02 -.1231821E+03 -6.3529 5 HCO3- 0.8570672E-24 0.1316101E-04 0.8028051E+00 -12.3189 6 HS- 0.1689305E-04 0.1299606E-02 0.4296756E+02 6.9756 7 H4SiO4 0.9907757E-09 0.1080681E-06 0.1038387E-01 -9.0040 8 Ca++ 0.3489440E-02 0.3725550E-02 0.1492674E+03 20.9550 9 Mg++ 0.1060679E-06 0.2074504E-06 0.5042007E-02 16.4372 10 Fe++ 0.1632102E-10 0.1902602E-04 0.1062225E+01 12.6245 11 Na+ 0.3375560E-03 0.3387501E-03 0.7785440E+01 8.2762 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1142642E+01 -.8838938E-02 -.1133803E+01 0.0000000E+00 2 H2O 0.5541431E+02 0.5513700E+02 0.2773052E+00 0.0000000E+00 3 Cl- 0.1792378E-03 0.1792378E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.9801087E-03 -.1273842E-02 0.2253951E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6000732E-03 0.1290619E-02 -.1890692E-02 0.0000000E+00 7 H4SiO4 0.3324577E+00 0.1073208E-06 0.3324576E+00 0.0000000E+00 8 Ca++ 0.4882410E-02 0.3699786E-02 0.1182624E-02 0.0000000E+00 9 Mg++ 0.5179574E+00 0.2060158E-06 0.5179572E+00 0.0000000E+00 10 Fe++ 0.4908928E-01 0.1889445E-04 0.4907038E-01 0.0000000E+00 11 Na+ 0.3364075E-03 0.3364075E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.993385E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 45.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.3942E-03 -3.404 0.2003 -0.698 0.3902 0.5205E-01 brucite 0.4310E-01 -1.366 2.514 0.400 4.897 1.062 greenalite 0.7351E-02 -2.134 2.733 0.437 5.323 0.8807 lizardite 0.1583 -0.801 43.86 1.642 85.44 16.85 magnetite 0.8622E-02 -2.064 1.996 0.300 3.888 0.3838 troilite-low 0.3633E-03 -3.440 0.3193E-01 -1.496 0.6220E-01 0.6604E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4438E-01 0.4438E-01 1.0000 -1.353 lizardite 0.9556E+00 0.9556E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 51.337158 g Volume = 19.235467 cm3 Porosity: -0.1868% V(tot) - V(min): -.35867E-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: 45.4990000 g log = 1.6580 Original solution: 999.9993000 g Original solution / Rock added: 21.98 (Water/Rock Ratio), log = 1.3420 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.5483 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5707E-02 0.8293 0.3099E-01 0.3737E-01 CO2,gas 0.1107E-28 1.0689 0.7749E-28 0.7249E-28 CH4,gas 0.1518E-02 1.1061 0.1100E-01 0.9944E-02 H2,gas 0.9928E+00 1.0043 0.6529E+01 0.6501E+01 H2S,gas 0.3010E-09 0.9560 0.1884E-08 0.1971E-08 S2,gas 0.4952E-45 1.0000 0.3243E-44 0.3243E-44 CO,gas 0.2402E-31 1.0000 0.1573E-30 0.1573E-30 SO3,gas 0.5563E-78 1.0000 0.3643E-77 0.3643E-77 O2,gas 0.5214E-19 1.0000 0.3414E-18 0.3414E-18 SO2,gas 0.5066E-48 1.0000 0.3317E-47 0.3317E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34226E+04 -1.509 2 CO2,gas -6.81 -35.92 -29.11 -9.704 0.39715E+05 -28.111 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40365E+04 -1.959 4 H2,gas 9.42 9.23 -0.19 -0.106 0.25260E+03 0.815 5 H2S,gas -6.90 -16.63 -9.72 -4.862 0.13268E+05 -8.725 6 S2,gas -6.24 -51.73 -45.49 -6.998 0.62060E+05 -44.489 7 CO,gas 5.11 -26.69 -31.80 -9.786 0.43389E+05 -30.803 8 SO3,gas 24.88 -53.56 -78.44 -19.610 0.10701E+06 -77.439 9 O2,gas 66.26 -18.47 -84.72 -56.483 0.11559E+06 -83.725 10 SO2,gas 4.15 -44.33 -48.48 -12.928 0.66139E+05 -47.479 11 HCl,gas 7.30 -15.60 -22.90 -11.452 0.31247E+05 -22.904 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13485E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15533E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31318E+04 36 hedenbergite 19.24 15.57 -3.67 -0.367 0.50059E+04 42 fayalite 19.91 16.25 -3.67 -0.524 0.50012E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65693E+04 49 hematite 18.00 16.02 -1.99 -0.241 0.27084E+04 50 iron 24.46 21.86 -2.60 -0.547 0.35435E+04 59 magnesioferrite 36.36 32.45 -3.91 -0.319 0.53335E+04 62 monticellite 32.00 28.39 -3.61 -0.515 0.49215E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.62 -3.15 -0.786 0.42918E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.243 0.90315E+03 91 walstromite 14.76 11.95 -2.81 -0.561 0.38288E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20198E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30307E+04 94 akaganeite 10.87 8.01 -2.86 -0.619 0.39053E+04 101 jennite 29.46 25.93 -3.53 -0.454 0.48126E+04 102 portlandite 22.80 20.95 -1.85 -0.370 0.25231E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39384E+04 106 ferrous-oxide 13.53 12.62 -0.91 -0.227 0.12413E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 45.4990000 g New total amount of reactant added: 46.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3941E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 46.4990000 Water: Moles liquid = 0.5512E+02 kg liquid = 0.9929E+00 Moles total = 0.5541E+02 kg total = 0.9983E+00 Activity = 0.9999 Stoichiometric ionic strength = .5817255E-02 Osmotic coef. = 0.9462 True ionic strength = .1105123E-01 Chg. balance for total moles = -.3941E-13 Max. difference allowed = 0.1801E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17774E-11 -11.7502 0.15747E-11 -11.8028 0.88596E+00 -0.0526 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.18121E-03 -3.7418 0.15982E-03 -3.7964 0.88197E+00 -0.0545 4 SO4-- 0.16105E-29 -29.7930 0.10368E-29 -29.9843 0.64374E+00 -0.1913 5 HCO3- 0.80961E-24 -24.0917 0.71432E-24 -24.1461 0.88230E+00 -0.0544 6 HS- 0.16826E-04 -4.7740 0.14841E-04 -4.8285 0.88200E+00 -0.0545 7 H4SiO4 0.99045E-09 -9.0042 0.99045E-09 -9.0042 0.10000E+01 0.0000 8 Ca++ 0.34910E-02 -2.4571 0.22402E-02 -2.6497 0.64172E+00 -0.1927 9 Mg++ 0.10591E-06 -6.9751 0.67865E-07 -7.1684 0.64078E+00 -0.1933 10 Fe++ 0.16376E-10 -10.7858 0.10497E-10 -10.9789 0.64099E+00 -0.1931 11 Na+ 0.34150E-03 -3.4666 0.30112E-03 -3.5213 0.88178E+00 -0.0546 12 HSiO3- 0.10295E-06 -6.9874 0.90803E-07 -7.0419 0.88197E+00 -0.0545 13 Ca(HSiO3)+ 0.23542E-08 -8.6282 0.20771E-08 -8.6825 0.88233E+00 -0.0544 14 Mg(HSiO3)+ 0.12682E-12 -12.8968 0.11190E-12 -12.9512 0.88233E+00 -0.0544 15 NaHSiO3,aq 0.18480E-08 -8.7333 0.18480E-08 -8.7333 0.10000E+01 0.0000 16 CH4,aq 0.13163E-04 -4.8806 0.13145E-04 -4.8812 0.99865E+00 -0.0006 17 C2H6,aq 0.21663E-19 -19.6643 0.21633E-19 -19.6649 0.99865E+00 -0.0006 26 CaCl+ 0.20660E-06 -6.6849 0.18229E-06 -6.7392 0.88233E+00 -0.0544 27 CaCl2,aq 0.12920E-10 -10.8887 0.12920E-10 -10.8887 0.10000E+01 0.0000 28 CaOH+ 0.23617E-03 -3.6268 0.20838E-03 -3.6811 0.88233E+00 -0.0544 30 HCl,aq 0.49363E-16 -16.3066 0.49363E-16 -16.3066 0.10000E+01 0.0000 35 FeCl+ 0.13118E-14 -14.8821 0.11575E-14 -14.9365 0.88233E+00 -0.0544 38 FeO,aq 0.16709E-07 -7.7770 0.16709E-07 -7.7770 0.10000E+01 0.0000 39 FeOH+ 0.36755E-08 -8.4347 0.32430E-08 -8.4891 0.88233E+00 -0.0544 40 HFeO2- 0.19114E-04 -4.7186 0.16858E-04 -4.7732 0.88197E+00 -0.0545 41 FeO+ 0.65027E-18 -18.1869 0.57375E-18 -18.2413 0.88233E+00 -0.0544 43 FeO2- 0.27816E-10 -10.5557 0.24533E-10 -10.6102 0.88197E+00 -0.0545 44 HFeO2,aq 0.15436E-12 -12.8115 0.15436E-12 -12.8115 0.10000E+01 0.0000 45 H2,aq 0.51523E-02 -2.2880 0.51454E-02 -2.2886 0.99865E+00 -0.0006 48 MgCl+ 0.89887E-11 -11.0463 0.79310E-11 -11.1007 0.88233E+00 -0.0544 49 MgOH+ 0.10129E-06 -6.9944 0.89375E-07 -7.0488 0.88233E+00 -0.0544 50 NaCl,aq 0.80206E-08 -8.0958 0.80206E-08 -8.0958 0.10000E+01 0.0000 51 NaOH,aq 0.11991E-05 -5.9211 0.11991E-05 -5.9211 0.10000E+01 0.0000 53 OH- 0.73429E-02 -2.1341 0.64753E-02 -2.1887 0.88184E+00 -0.0546 56 H2S,aq 0.22642E-09 -9.6451 0.22612E-09 -9.6457 0.99865E+00 -0.0006 Charge balance for all species = -.3995E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1777445E-11 -.8925937E-02 -.8994081E+01 0.0000 2 H2O 0.1000000E+01 0.5552103E+02 0.9999248E+06 0.0000 3 Cl- 0.1812125E-03 0.1814271E-03 0.6430186E+01 8.0064 4 SO4-- 0.1610523E-29 -.1301246E-02 -.1249618E+03 -6.3787 5 HCO3- 0.8096063E-24 0.1316304E-04 0.8029285E+00 -12.3433 6 HS- 0.1682606E-04 0.1318072E-02 0.4357806E+02 6.9742 7 H4SiO4 0.9904527E-09 0.1081471E-06 0.1039145E-01 -9.0042 8 Ca++ 0.3490976E-02 0.3727359E-02 0.1493398E+03 20.9559 9 Mg++ 0.1059098E-06 0.2072131E-06 0.5036238E-02 16.4372 10 Fe++ 0.1637561E-10 0.1913460E-04 0.1068286E+01 12.6266 11 Na+ 0.3414965E-03 0.3427055E-03 0.7876343E+01 8.2815 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1167756E+01 -.8862844E-02 -.1158893E+01 0.0000000E+00 2 H2O 0.5541226E+02 0.5512859E+02 0.2836713E+00 0.0000000E+00 3 Cl- 0.1801447E-03 0.1801447E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1001089E-02 -.1292048E-02 0.2293137E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6132620E-03 0.1308755E-02 -.1922017E-02 0.0000000E+00 7 H4SiO4 0.3397647E+00 0.1073826E-06 0.3397646E+00 0.0000000E+00 8 Ca++ 0.4989400E-02 0.3701013E-02 0.1288387E-02 0.0000000E+00 9 Mg++ 0.5293413E+00 0.2057484E-06 0.5293411E+00 0.0000000E+00 10 Fe++ 0.5016819E-01 0.1899934E-04 0.5014919E-01 0.0000000E+00 11 Na+ 0.3402831E-03 0.3402831E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.993233E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 46.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.4295E-03 -3.367 0.2182 -0.661 0.4159 0.5670E-01 brucite 0.4432E-01 -1.353 2.585 0.412 4.926 1.092 greenalite 0.7563E-02 -2.121 2.811 0.449 5.358 0.9061 lizardite 0.1617 -0.791 44.80 1.651 85.38 17.21 magnetite 0.8743E-02 -2.058 2.024 0.306 3.857 0.3892 troilite-low 0.3711E-03 -3.430 0.3262E-01 -1.486 0.6217E-01 0.6747E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4469E-01 0.4469E-01 1.0000 -1.350 lizardite 0.9553E+00 0.9553E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 52.472752 g Volume = 19.661815 cm3 Porosity: -0.3174% V(tot) - V(min): -.62215E-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: 46.4990000 g log = 1.6674 Original solution: 999.9993000 g Original solution / Rock added: 21.51 (Water/Rock Ratio), log = 1.3326 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.6429 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5642E-02 0.8269 0.3099E-01 0.3748E-01 CO2,gas 0.1029E-28 1.0704 0.7313E-28 0.6832E-28 CH4,gas 0.1494E-02 1.1080 0.1100E-01 0.9928E-02 H2,gas 0.9929E+00 1.0044 0.6624E+01 0.6596E+01 H2S,gas 0.2954E-09 0.9553 0.1875E-08 0.1963E-08 S2,gas 0.4696E-45 1.0000 0.3120E-44 0.3120E-44 CO,gas 0.2268E-31 1.0000 0.1506E-30 0.1506E-30 SO3,gas 0.5150E-78 1.0000 0.3421E-77 0.3421E-77 O2,gas 0.4993E-19 1.0000 0.3317E-18 0.3317E-18 SO2,gas 0.4758E-48 1.0000 0.3161E-47 0.3161E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -35.95 -29.14 -9.712 0.39750E+05 -28.136 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40364E+04 -1.959 4 H2,gas 9.42 9.24 -0.18 -0.102 0.24401E+03 0.821 5 H2S,gas -6.90 -16.63 -9.73 -4.864 0.13270E+05 -8.727 6 S2,gas -6.24 -51.74 -45.51 -7.001 0.62083E+05 -44.506 7 CO,gas 5.11 -26.71 -31.82 -9.791 0.43414E+05 -30.822 8 SO3,gas 24.88 -53.59 -78.47 -19.616 0.10705E+06 -77.466 9 O2,gas 66.26 -18.48 -84.74 -56.491 0.11561E+06 -83.737 10 SO2,gas 4.15 -44.35 -48.50 -12.933 0.66168E+05 -47.500 11 HCl,gas 7.30 -15.60 -22.90 -11.451 0.31245E+05 -22.902 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13488E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15541E+04 35 diopside 21.68 19.38 -2.30 -0.230 0.31311E+04 36 hedenbergite 19.24 15.57 -3.67 -0.367 0.50023E+04 42 fayalite 19.91 16.25 -3.66 -0.523 0.49957E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65695E+04 49 hematite 18.00 16.01 -1.99 -0.241 0.27112E+04 50 iron 24.46 21.87 -2.59 -0.545 0.35321E+04 59 magnesioferrite 36.36 32.45 -3.91 -0.319 0.53363E+04 62 monticellite 32.00 28.39 -3.61 -0.515 0.49205E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.786 0.42890E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.244 0.90457E+03 91 walstromite 14.76 11.95 -2.81 -0.561 0.38279E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20188E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30298E+04 94 akaganeite 10.87 8.01 -2.86 -0.619 0.39067E+04 101 jennite 29.46 25.93 -3.53 -0.454 0.48109E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25220E+04 103 tobermorite 11.34 8.45 -2.89 -0.788 0.39376E+04 106 ferrous-oxide 13.53 12.63 -0.91 -0.227 0.12384E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 46.4990000 g New total amount of reactant added: 47.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3938E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 13 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 47.4990000 Water: Moles liquid = 0.5511E+02 kg liquid = 0.9928E+00 Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999 Stoichiometric ionic strength = .5795945E-02 Osmotic coef. = 0.9463 True ionic strength = .1105985E-01 Chg. balance for total moles = -.3938E-13 Max. difference allowed = 0.1811E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17761E-11 -11.7505 0.15735E-11 -11.8031 0.88593E+00 -0.0526 2 H2O 0.99991E+00 0.0000 0.99991E+00 0.0000 3 Cl- 0.18215E-03 -3.7396 0.16065E-03 -3.7941 0.88194E+00 -0.0546 4 SO4-- 0.15178E-29 -29.8188 0.97691E-30 -30.0101 0.64365E+00 -0.1914 5 HCO3- 0.76600E-24 -24.1158 0.67582E-24 -24.1702 0.88227E+00 -0.0544 6 HS- 0.16761E-04 -4.7757 0.14783E-04 -4.8302 0.88197E+00 -0.0545 7 H4SiO4 0.99014E-09 -9.0043 0.99014E-09 -9.0043 0.10000E+01 0.0000 8 Ca++ 0.34924E-02 -2.4569 0.22409E-02 -2.6496 0.64163E+00 -0.1927 9 Mg++ 0.10576E-06 -6.9757 0.67757E-07 -7.1690 0.64069E+00 -0.1934 10 Fe++ 0.16429E-10 -10.7844 0.10529E-10 -10.9776 0.64090E+00 -0.1932 11 Na+ 0.34544E-03 -3.4616 0.30459E-03 -3.5163 0.88174E+00 -0.0547 12 HSiO3- 0.10301E-06 -6.9871 0.90847E-07 -7.0417 0.88194E+00 -0.0546 13 Ca(HSiO3)+ 0.23560E-08 -8.6278 0.20787E-08 -8.6822 0.88230E+00 -0.0544 14 Mg(HSiO3)+ 0.12668E-12 -12.8973 0.11177E-12 -12.9517 0.88230E+00 -0.0544 15 NaHSiO3,aq 0.18702E-08 -8.7281 0.18702E-08 -8.7281 0.10000E+01 0.0000 16 CH4,aq 0.13165E-04 -4.8806 0.13147E-04 -4.8812 0.99866E+00 -0.0006 17 C2H6,aq 0.21366E-19 -19.6703 0.21337E-19 -19.6709 0.99866E+00 -0.0006 26 CaCl+ 0.20773E-06 -6.6825 0.18328E-06 -6.7369 0.88230E+00 -0.0544 27 CaCl2,aq 0.13057E-10 -10.8842 0.13057E-10 -10.8842 0.10000E+01 0.0000 28 CaOH+ 0.23644E-03 -3.6263 0.20861E-03 -3.6807 0.88230E+00 -0.0544 30 HCl,aq 0.49577E-16 -16.3047 0.49577E-16 -16.3047 0.10000E+01 0.0000 35 FeCl+ 0.13227E-14 -14.8785 0.11670E-14 -14.9329 0.88230E+00 -0.0544 38 FeO,aq 0.16788E-07 -7.7750 0.16788E-07 -7.7750 0.10000E+01 0.0000 39 FeOH+ 0.36900E-08 -8.4330 0.32556E-08 -8.4874 0.88230E+00 -0.0544 40 HFeO2- 0.19220E-04 -4.7162 0.16951E-04 -4.7708 0.88194E+00 -0.0546 41 FeO+ 0.64825E-18 -18.1883 0.57195E-18 -18.2426 0.88230E+00 -0.0544 43 FeO2- 0.27774E-10 -10.5564 0.24495E-10 -10.6109 0.88194E+00 -0.0546 44 HFeO2,aq 0.15400E-12 -12.8125 0.15400E-12 -12.8125 0.10000E+01 0.0000 45 H2,aq 0.52254E-02 -2.2819 0.52184E-02 -2.2825 0.99866E+00 -0.0006 48 MgCl+ 0.90208E-11 -11.0448 0.79590E-11 -11.0991 0.88230E+00 -0.0544 49 MgOH+ 0.10122E-06 -6.9947 0.89303E-07 -7.0491 0.88230E+00 -0.0544 50 NaCl,aq 0.81546E-08 -8.0886 0.81546E-08 -8.0886 0.10000E+01 0.0000 51 NaOH,aq 0.12139E-05 -5.9158 0.12139E-05 -5.9158 0.10000E+01 0.0000 53 OH- 0.73491E-02 -2.1338 0.64805E-02 -2.1884 0.88181E+00 -0.0546 56 H2S,aq 0.22536E-09 -9.6471 0.22506E-09 -9.6477 0.99866E+00 -0.0006 Charge balance for all species = -.4009E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1776080E-11 -.8950974E-02 -.9019305E+01 0.0000 2 H2O 0.1000000E+01 0.5552111E+02 0.9999258E+06 0.0000 3 Cl- 0.1821527E-03 0.1823686E-03 0.6463552E+01 8.0090 4 SO4-- 0.1517773E-29 -.1319519E-02 -.1267166E+03 -6.4039 5 HCO3- 0.7660018E-24 0.1316507E-04 0.8030519E+00 -12.3670 6 HS- 0.1676128E-04 0.1336280E-02 0.4418004E+02 6.9729 7 H4SiO4 0.9901367E-09 0.1082247E-06 0.1039890E-01 -9.0043 8 Ca++ 0.3492448E-02 0.3729096E-02 0.1494093E+03 20.9567 9 Mg++ 0.1057555E-06 0.2069814E-06 0.5030605E-02 16.4372 10 Fe++ 0.1642871E-10 0.1924081E-04 0.1074215E+01 12.6287 11 Na+ 0.3454383E-03 0.3466622E-03 0.7967274E+01 8.2869 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1192870E+01 -.8886334E-02 -.1183983E+01 0.0000000E+00 2 H2O 0.5541021E+02 0.5512017E+02 0.2900407E+00 0.0000000E+00 3 Cl- 0.1810516E-03 0.1810516E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1022070E-02 -.1309990E-02 0.2332060E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6264507E-03 0.1326630E-02 -.1953081E-02 0.0000000E+00 7 H4SiO4 0.3470716E+00 0.1074431E-06 0.3470715E+00 0.0000000E+00 8 Ca++ 0.5096390E-02 0.3702166E-02 0.1394223E-02 0.0000000E+00 9 Mg++ 0.5407252E+00 0.2054867E-06 0.5407250E+00 0.0000000E+00 10 Fe++ 0.5124710E-01 0.1910187E-04 0.5122799E-01 0.0000000E+00 11 Na+ 0.3441587E-03 0.3441587E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2220E-15 Mass of aqueous solution: 0.993080E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 47.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.4647E-03 -3.333 0.2362 -0.627 0.4406 0.6136E-01 brucite 0.4554E-01 -1.342 2.656 0.424 4.955 1.122 greenalite 0.7776E-02 -2.109 2.891 0.461 5.392 0.9316 lizardite 0.1651 -0.782 45.74 1.660 85.32 17.57 magnetite 0.8863E-02 -2.052 2.052 0.312 3.828 0.3946 troilite-low 0.3790E-03 -3.421 0.3331E-01 -1.477 0.6214E-01 0.6890E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4499E-01 0.4499E-01 1.0000 -1.347 lizardite 0.9550E+00 0.9550E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 53.608392 g Volume = 20.088210 cm3 Porosity: -0.4431% V(tot) - V(min): -.88610E-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: 47.4990000 g log = 1.6767 Original solution: 999.9993000 g Original solution / Rock added: 21.05 (Water/Rock Ratio), log = 1.3233 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.7362 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5579E-02 0.8246 0.3099E-01 0.3758E-01 CO2,gas 0.9575E-29 1.0719 0.6913E-28 0.6450E-28 CH4,gas 0.1471E-02 1.1099 0.1100E-01 0.9912E-02 H2,gas 0.9929E+00 1.0044 0.6718E+01 0.6689E+01 H2S,gas 0.2902E-09 0.9547 0.1866E-08 0.1955E-08 S2,gas 0.4461E-45 1.0000 0.3005E-44 0.3005E-44 CO,gas 0.2144E-31 1.0000 0.1444E-30 0.1444E-30 SO3,gas 0.4778E-78 1.0000 0.3219E-77 0.3219E-77 O2,gas 0.4787E-19 1.0000 0.3225E-18 0.3225E-18 SO2,gas 0.4477E-48 1.0000 0.3016E-47 0.3016E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -35.97 -29.16 -9.720 0.39783E+05 -28.160 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40363E+04 -1.959 4 H2,gas 9.42 9.25 -0.17 -0.099 0.23566E+03 0.827 5 H2S,gas -6.90 -16.63 -9.73 -4.865 0.13273E+05 -8.729 6 S2,gas -6.24 -51.76 -45.52 -7.003 0.62105E+05 -44.522 7 CO,gas 5.11 -26.73 -31.84 -9.797 0.43439E+05 -30.840 8 SO3,gas 24.88 -53.62 -78.49 -19.623 0.10709E+06 -77.492 9 O2,gas 66.26 -18.49 -84.75 -56.500 0.11562E+06 -83.749 10 SO2,gas 4.15 -44.37 -48.52 -12.939 0.66196E+05 -47.521 11 HCl,gas 7.30 -15.60 -22.90 -11.450 0.31242E+05 -22.900 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13492E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.047 0.15549E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31303E+04 36 hedenbergite 19.24 15.58 -3.66 -0.366 0.49987E+04 42 fayalite 19.91 16.25 -3.66 -0.523 0.49903E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65697E+04 49 hematite 18.00 16.01 -1.99 -0.241 0.27140E+04 50 iron 24.46 21.87 -2.58 -0.543 0.35209E+04 59 magnesioferrite 36.36 32.45 -3.91 -0.319 0.53391E+04 62 monticellite 32.00 28.39 -3.61 -0.515 0.49196E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.785 0.42862E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.66 -0.244 0.90596E+03 91 walstromite 14.76 11.95 -2.81 -0.561 0.38269E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20179E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30288E+04 94 akaganeite 10.87 8.01 -2.86 -0.619 0.39081E+04 101 jennite 29.46 25.93 -3.53 -0.454 0.48092E+04 102 portlandite 22.80 20.96 -1.85 -0.370 0.25209E+04 103 tobermorite 11.34 8.45 -2.89 -0.787 0.39369E+04 106 ferrous-oxide 13.53 12.63 -0.91 -0.226 0.12356E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 47.4990000 g New total amount of reactant added: 48.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3958E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 48.4990000 Water: Moles liquid = 0.5510E+02 kg liquid = 0.9926E+00 Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999 Stoichiometric ionic strength = .5774875E-02 Osmotic coef. = 0.9464 True ionic strength = .1106828E-01 Chg. balance for total moles = -.3958E-13 Max. difference allowed = 0.1820E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17747E-11 -11.7509 0.15722E-11 -11.8035 0.88590E+00 -0.0526 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18309E-03 -3.7373 0.16147E-03 -3.7919 0.88191E+00 -0.0546 4 SO4-- 0.14327E-29 -29.8438 0.92203E-30 -30.0353 0.64356E+00 -0.1914 5 HCO3- 0.72585E-24 -24.1392 0.64038E-24 -24.1936 0.88224E+00 -0.0544 6 HS- 0.16699E-04 -4.7773 0.14727E-04 -4.8319 0.88193E+00 -0.0546 7 H4SiO4 0.98983E-09 -9.0044 0.98983E-09 -9.0044 0.10000E+01 0.0000 8 Ca++ 0.34939E-02 -2.4567 0.22415E-02 -2.6495 0.64154E+00 -0.1928 9 Mg++ 0.10560E-06 -6.9763 0.67650E-07 -7.1697 0.64060E+00 -0.1934 10 Fe++ 0.16480E-10 -10.7830 0.10561E-10 -10.9763 0.64081E+00 -0.1933 11 Na+ 0.34938E-03 -3.4567 0.30805E-03 -3.5114 0.88171E+00 -0.0547 12 HSiO3- 0.10306E-06 -6.9869 0.90890E-07 -7.0415 0.88191E+00 -0.0546 13 Ca(HSiO3)+ 0.23579E-08 -8.6275 0.20803E-08 -8.6819 0.88226E+00 -0.0544 14 Mg(HSiO3)+ 0.12655E-12 -12.8977 0.11165E-12 -12.9521 0.88226E+00 -0.0544 15 NaHSiO3,aq 0.18923E-08 -8.7230 0.18923E-08 -8.7230 0.10000E+01 0.0000 16 CH4,aq 0.13167E-04 -4.8805 0.13150E-04 -4.8811 0.99866E+00 -0.0006 17 C2H6,aq 0.21082E-19 -19.6761 0.21054E-19 -19.6767 0.99866E+00 -0.0006 26 CaCl+ 0.20885E-06 -6.6802 0.18426E-06 -6.7346 0.88226E+00 -0.0544 27 CaCl2,aq 0.13194E-10 -10.8796 0.13194E-10 -10.8796 0.10000E+01 0.0000 28 CaOH+ 0.23669E-03 -3.6258 0.20883E-03 -3.6802 0.88226E+00 -0.0544 30 HCl,aq 0.49792E-16 -16.3028 0.49792E-16 -16.3028 0.10000E+01 0.0000 35 FeCl+ 0.13336E-14 -14.8750 0.11765E-14 -14.9294 0.88226E+00 -0.0544 38 FeO,aq 0.16865E-07 -7.7730 0.16865E-07 -7.7730 0.10000E+01 0.0000 39 FeOH+ 0.37041E-08 -8.4313 0.32680E-08 -8.4857 0.88226E+00 -0.0544 40 HFeO2- 0.19324E-04 -4.7139 0.17042E-04 -4.7685 0.88191E+00 -0.0546 41 FeO+ 0.64629E-18 -18.1896 0.57020E-18 -18.2440 0.88226E+00 -0.0544 43 FeO2- 0.27734E-10 -10.5570 0.24459E-10 -10.6116 0.88191E+00 -0.0546 44 HFeO2,aq 0.15364E-12 -12.8135 0.15364E-12 -12.8135 0.10000E+01 0.0000 45 H2,aq 0.52975E-02 -2.2759 0.52904E-02 -2.2765 0.99866E+00 -0.0006 48 MgCl+ 0.90532E-11 -11.0432 0.79873E-11 -11.0976 0.88226E+00 -0.0544 49 MgOH+ 0.10114E-06 -6.9951 0.89233E-07 -7.0495 0.88226E+00 -0.0544 50 NaCl,aq 0.82897E-08 -8.0815 0.82897E-08 -8.0815 0.10000E+01 0.0000 51 NaOH,aq 0.12286E-05 -5.9106 0.12286E-05 -5.9106 0.10000E+01 0.0000 53 OH- 0.73551E-02 -2.1334 0.64855E-02 -2.1881 0.88177E+00 -0.0546 56 H2S,aq 0.22433E-09 -9.6491 0.22403E-09 -9.6497 0.99866E+00 -0.0006 Charge balance for all species = -.4216E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1774745E-11 -.8975614E-02 -.9044129E+01 0.0000 2 H2O 0.1000000E+01 0.5552119E+02 0.9999268E+06 0.0000 3 Cl- 0.1830932E-03 0.1833104E-03 0.6496928E+01 8.0116 4 SO4-- 0.1432711E-29 -.1337539E-02 -.1284470E+03 -6.4283 5 HCO3- 0.7258549E-24 0.1316710E-04 0.8031754E+00 -12.3901 6 HS- 0.1669859E-04 0.1354237E-02 0.4477372E+02 6.9716 7 H4SiO4 0.9898274E-09 0.1083011E-06 0.1040624E-01 -9.0044 8 Ca++ 0.3493859E-02 0.3730764E-02 0.1494761E+03 20.9575 9 Mg++ 0.1056047E-06 0.2067551E-06 0.5025101E-02 16.4372 10 Fe++ 0.1648038E-10 0.1934477E-04 0.1080019E+01 12.6307 11 Na+ 0.3493812E-03 0.3506200E-03 0.8058233E+01 8.2921 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1217984E+01 -.8909422E-02 -.1209074E+01 0.0000000E+00 2 H2O 0.5540816E+02 0.5511174E+02 0.2964133E+00 0.0000000E+00 3 Cl- 0.1819586E-03 0.1819586E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1043051E-02 -.1327675E-02 0.2370726E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6396394E-03 0.1344250E-02 -.1983890E-02 0.0000000E+00 7 H4SiO4 0.3543785E+00 0.1075024E-06 0.3543784E+00 0.0000000E+00 8 Ca++ 0.5203380E-02 0.3703251E-02 0.1500129E-02 0.0000000E+00 9 Mg++ 0.5521092E+00 0.2052303E-06 0.5521089E+00 0.0000000E+00 10 Fe++ 0.5232600E-01 0.1920211E-04 0.5230680E-01 0.0000000E+00 11 Na+ 0.3480343E-03 0.3480343E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.992927E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 48.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.5000E-03 -3.301 0.2541 -0.595 0.4642 0.6602E-01 brucite 0.4676E-01 -1.330 2.728 0.436 4.983 1.152 greenalite 0.7990E-02 -2.097 2.970 0.473 5.426 0.9572 lizardite 0.1684 -0.774 46.68 1.669 85.27 17.93 magnetite 0.8983E-02 -2.047 2.080 0.318 3.799 0.3999 troilite-low 0.3868E-03 -3.412 0.3400E-01 -1.468 0.6212E-01 0.7033E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4529E-01 0.4529E-01 1.0000 -1.344 lizardite 0.9547E+00 0.9547E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 54.744076 g Volume = 20.514650 cm3 Porosity: -0.5640% V(tot) - V(min): -.11505E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 48.4990000 g log = 1.6857 Original solution: 999.9993000 g Original solution / Rock added: 20.62 (Water/Rock Ratio), log = 1.3143 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.8282 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5520E-02 0.8223 0.3099E-01 0.3769E-01 CO2,gas 0.8931E-29 1.0733 0.6546E-28 0.6098E-28 CH4,gas 0.1449E-02 1.1118 0.1100E-01 0.9897E-02 H2,gas 0.9930E+00 1.0045 0.6811E+01 0.6781E+01 H2S,gas 0.2851E-09 0.9541 0.1858E-08 0.1947E-08 S2,gas 0.4243E-45 1.0000 0.2897E-44 0.2897E-44 CO,gas 0.2030E-31 1.0000 0.1386E-30 0.1386E-30 SO3,gas 0.4442E-78 1.0000 0.3033E-77 0.3033E-77 O2,gas 0.4595E-19 1.0000 0.3137E-18 0.3137E-18 SO2,gas 0.4220E-48 1.0000 0.2881E-47 0.2881E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.00 -29.18 -9.728 0.39815E+05 -28.184 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40362E+04 -1.958 4 H2,gas 9.42 9.25 -0.17 -0.095 0.22754E+03 0.833 5 H2S,gas -6.90 -16.64 -9.73 -4.866 0.13276E+05 -8.731 6 S2,gas -6.24 -51.77 -45.54 -7.006 0.62127E+05 -44.538 7 CO,gas 5.11 -26.75 -31.86 -9.803 0.43464E+05 -30.858 8 SO3,gas 24.88 -53.64 -78.52 -19.630 0.10712E+06 -77.518 9 O2,gas 66.26 -18.50 -84.76 -56.508 0.11564E+06 -83.761 10 SO2,gas 4.15 -44.39 -48.54 -12.944 0.66223E+05 -47.540 11 HCl,gas 7.30 -15.60 -22.90 -11.449 0.31239E+05 -22.898 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13496E+04 27 chlorite-Al-free 63.75 62.61 -1.14 -0.048 0.15556E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31296E+04 36 hedenbergite 19.24 15.58 -3.66 -0.366 0.49953E+04 42 fayalite 19.91 16.26 -3.65 -0.522 0.49851E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65699E+04 49 hematite 18.00 16.01 -1.99 -0.241 0.27167E+04 50 iron 24.46 21.88 -2.57 -0.542 0.35101E+04 59 magnesioferrite 36.36 32.45 -3.92 -0.320 0.53418E+04 62 monticellite 32.00 28.39 -3.61 -0.515 0.49187E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.785 0.42835E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.245 0.90730E+03 91 walstromite 14.76 11.95 -2.80 -0.561 0.38260E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20170E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30279E+04 94 akaganeite 10.87 8.00 -2.87 -0.620 0.39095E+04 101 jennite 29.46 25.93 -3.52 -0.454 0.48076E+04 102 portlandite 22.80 20.96 -1.85 -0.369 0.25198E+04 103 tobermorite 11.34 8.45 -2.89 -0.787 0.39362E+04 106 ferrous-oxide 13.53 12.63 -0.90 -0.226 0.12329E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 48.4990000 g New total amount of reactant added: 49.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3977E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 49.4990000 Water: Moles liquid = 0.5509E+02 kg liquid = 0.9925E+00 Moles total = 0.5541E+02 kg total = 0.9982E+00 Activity = 0.9999 Stoichiometric ionic strength = .5754040E-02 Osmotic coef. = 0.9465 True ionic strength = .1107653E-01 Chg. balance for total moles = -.3977E-13 Max. difference allowed = 0.1829E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17734E-11 -11.7512 0.15710E-11 -11.8038 0.88587E+00 -0.0526 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18403E-03 -3.7351 0.16229E-03 -3.7897 0.88187E+00 -0.0546 4 SO4-- 0.13545E-29 -29.8682 0.87160E-30 -30.0597 0.64347E+00 -0.1915 5 HCO3- 0.68882E-24 -24.1619 0.60768E-24 -24.2163 0.88221E+00 -0.0544 6 HS- 0.16638E-04 -4.7789 0.14673E-04 -4.8335 0.88190E+00 -0.0546 7 H4SiO4 0.98952E-09 -9.0046 0.98952E-09 -9.0046 0.10000E+01 0.0000 8 Ca++ 0.34952E-02 -2.4565 0.22420E-02 -2.6494 0.64145E+00 -0.1928 9 Mg++ 0.10546E-06 -6.9769 0.67547E-07 -7.1704 0.64051E+00 -0.1935 10 Fe++ 0.16531E-10 -10.7817 0.10592E-10 -10.9750 0.64072E+00 -0.1933 11 Na+ 0.35333E-03 -3.4518 0.31152E-03 -3.5065 0.88168E+00 -0.0547 12 HSiO3- 0.10311E-06 -6.9867 0.90932E-07 -7.0413 0.88187E+00 -0.0546 13 Ca(HSiO3)+ 0.23596E-08 -8.6272 0.20817E-08 -8.6816 0.88223E+00 -0.0544 14 Mg(HSiO3)+ 0.12642E-12 -12.8982 0.11153E-12 -12.9526 0.88223E+00 -0.0544 15 NaHSiO3,aq 0.19145E-08 -8.7179 0.19145E-08 -8.7179 0.10000E+01 0.0000 16 CH4,aq 0.13169E-04 -4.8804 0.13152E-04 -4.8810 0.99867E+00 -0.0006 17 C2H6,aq 0.20809E-19 -19.6817 0.20782E-19 -19.6823 0.99867E+00 -0.0006 26 CaCl+ 0.20998E-06 -6.6778 0.18525E-06 -6.7322 0.88223E+00 -0.0544 27 CaCl2,aq 0.13333E-10 -10.8751 0.13333E-10 -10.8751 0.10000E+01 0.0000 28 CaOH+ 0.23694E-03 -3.6254 0.20904E-03 -3.6798 0.88223E+00 -0.0544 30 HCl,aq 0.50008E-16 -16.3010 0.50008E-16 -16.3010 0.10000E+01 0.0000 35 FeCl+ 0.13443E-14 -14.8715 0.11860E-14 -14.9259 0.88223E+00 -0.0544 38 FeO,aq 0.16940E-07 -7.7711 0.16940E-07 -7.7711 0.10000E+01 0.0000 39 FeOH+ 0.37179E-08 -8.4297 0.32800E-08 -8.4841 0.88223E+00 -0.0544 40 HFeO2- 0.19426E-04 -4.7116 0.17131E-04 -4.7662 0.88187E+00 -0.0546 41 FeO+ 0.64438E-18 -18.1909 0.56849E-18 -18.2453 0.88223E+00 -0.0544 43 FeO2- 0.27695E-10 -10.5576 0.24423E-10 -10.6122 0.88187E+00 -0.0546 44 HFeO2,aq 0.15330E-12 -12.8144 0.15330E-12 -12.8144 0.10000E+01 0.0000 45 H2,aq 0.53686E-02 -2.2701 0.53614E-02 -2.2707 0.99867E+00 -0.0006 48 MgCl+ 0.90858E-11 -11.0416 0.80157E-11 -11.0961 0.88223E+00 -0.0544 49 MgOH+ 0.10107E-06 -6.9954 0.89165E-07 -7.0498 0.88223E+00 -0.0544 50 NaCl,aq 0.84257E-08 -8.0744 0.84257E-08 -8.0744 0.10000E+01 0.0000 51 NaOH,aq 0.12434E-05 -5.9054 0.12434E-05 -5.9054 0.10000E+01 0.0000 53 OH- 0.73610E-02 -2.1331 0.64905E-02 -2.1877 0.88174E+00 -0.0547 56 H2S,aq 0.22333E-09 -9.6510 0.22304E-09 -9.6516 0.99867E+00 -0.0006 Charge balance for all species = -.4281E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1773440E-11 -.8999868E-02 -.9068565E+01 0.0000 2 H2O 0.1000000E+01 0.5552127E+02 0.9999277E+06 0.0000 3 Cl- 0.1840340E-03 0.1842525E-03 0.6530314E+01 8.0141 4 SO4-- 0.1354531E-29 -.1355311E-02 -.1301537E+03 -6.4521 5 HCO3- 0.6888165E-24 0.1316913E-04 0.8032990E+00 -12.4125 6 HS- 0.1663790E-04 0.1371950E-02 0.4535930E+02 6.9703 7 H4SiO4 0.9895245E-09 0.1083763E-06 0.1041346E-01 -9.0046 8 Ca++ 0.3495210E-02 0.3732366E-02 0.1495402E+03 20.9583 9 Mg++ 0.1054573E-06 0.2065338E-06 0.5019720E-02 16.4372 10 Fe++ 0.1653067E-10 0.1944656E-04 0.1085701E+01 12.6326 11 Na+ 0.3533254E-03 0.3545792E-03 0.8149221E+01 8.2973 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1243097E+01 -.8932119E-02 -.1234165E+01 0.0000000E+00 2 H2O 0.5540611E+02 0.5510332E+02 0.3027891E+00 0.0000000E+00 3 Cl- 0.1828655E-03 0.1828655E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1064032E-02 -.1345109E-02 0.2409141E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6528281E-03 0.1361622E-02 -.2014450E-02 0.0000000E+00 7 H4SiO4 0.3616854E+00 0.1075605E-06 0.3616853E+00 0.0000000E+00 8 Ca++ 0.5310370E-02 0.3704269E-02 0.1606101E-02 0.0000000E+00 9 Mg++ 0.5634931E+00 0.2049790E-06 0.5634929E+00 0.0000000E+00 10 Fe++ 0.5340491E-01 0.1930017E-04 0.5338561E-01 0.0000000E+00 11 Na+ 0.3519100E-03 0.3519100E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.992775E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 49.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.5354E-03 -3.271 0.2721 -0.565 0.4869 0.7068E-01 brucite 0.4799E-01 -1.319 2.799 0.447 5.009 1.182 greenalite 0.8206E-02 -2.086 3.050 0.484 5.459 0.9830 lizardite 0.1718 -0.765 47.62 1.678 85.21 18.29 magnetite 0.9101E-02 -2.041 2.107 0.324 3.770 0.4052 troilite-low 0.3947E-03 -3.404 0.3470E-01 -1.460 0.6209E-01 0.7176E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4558E-01 0.4558E-01 1.0000 -1.341 lizardite 0.9544E+00 0.9544E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 55.879804 g Volume = 20.941134 cm3 Porosity: -0.6805% V(tot) - V(min): -.14153E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 49.4990000 g log = 1.6946 Original solution: 999.9993000 g Original solution / Rock added: 20.20 (Water/Rock Ratio), log = 1.3054 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 6.9189 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5462E-02 0.8201 0.3099E-01 0.3779E-01 CO2,gas 0.8346E-29 1.0748 0.6207E-28 0.5775E-28 CH4,gas 0.1428E-02 1.1137 0.1101E-01 0.9881E-02 H2,gas 0.9931E+00 1.0046 0.6903E+01 0.6871E+01 H2S,gas 0.2803E-09 0.9535 0.1849E-08 0.1940E-08 S2,gas 0.4041E-45 1.0000 0.2796E-44 0.2796E-44 CO,gas 0.1925E-31 1.0000 0.1332E-30 0.1332E-30 SO3,gas 0.4137E-78 1.0000 0.2863E-77 0.2863E-77 O2,gas 0.4415E-19 1.0000 0.3055E-18 0.3055E-18 SO2,gas 0.3983E-48 1.0000 0.2756E-47 0.2756E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.02 -29.21 -9.736 0.39847E+05 -28.207 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40361E+04 -1.958 4 H2,gas 9.42 9.26 -0.16 -0.092 0.21964E+03 0.839 5 H2S,gas -6.90 -16.64 -9.73 -4.866 0.13279E+05 -8.733 6 S2,gas -6.24 -51.79 -45.55 -7.008 0.62148E+05 -44.554 7 CO,gas 5.11 -26.76 -31.88 -9.808 0.43487E+05 -30.875 8 SO3,gas 24.88 -53.67 -78.54 -19.636 0.10716E+06 -77.543 9 O2,gas 66.26 -18.52 -84.77 -56.515 0.11565E+06 -83.773 10 SO2,gas 4.15 -44.41 -48.56 -12.949 0.66249E+05 -47.560 11 HCl,gas 7.30 -15.59 -22.90 -11.448 0.31237E+05 -22.896 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13499E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15563E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31289E+04 36 hedenbergite 19.24 15.58 -3.66 -0.366 0.49920E+04 42 fayalite 19.91 16.26 -3.65 -0.521 0.49800E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65701E+04 49 hematite 18.00 16.01 -1.99 -0.242 0.27194E+04 50 iron 24.46 21.89 -2.57 -0.540 0.34996E+04 59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53444E+04 62 monticellite 32.00 28.39 -3.60 -0.515 0.49178E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.784 0.42808E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.245 0.90861E+03 91 walstromite 14.76 11.95 -2.80 -0.561 0.38252E+04 92 wollastonite 13.43 11.95 -1.48 -0.296 0.20161E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30270E+04 94 akaganeite 10.87 8.00 -2.87 -0.620 0.39108E+04 101 jennite 29.46 25.93 -3.52 -0.454 0.48060E+04 102 portlandite 22.80 20.96 -1.85 -0.369 0.25187E+04 103 tobermorite 11.34 8.45 -2.88 -0.787 0.39355E+04 106 ferrous-oxide 13.53 12.63 -0.90 -0.225 0.12303E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 49.4990000 g New total amount of reactant added: 50.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3974E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 50.4990000 Water: Moles liquid = 0.5508E+02 kg liquid = 0.9923E+00 Moles total = 0.5540E+02 kg total = 0.9981E+00 Activity = 0.9999 Stoichiometric ionic strength = .5733438E-02 Osmotic coef. = 0.9466 True ionic strength = .1108460E-01 Chg. balance for total moles = -.3974E-13 Max. difference allowed = 0.1838E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17722E-11 -11.7515 0.15699E-11 -11.8041 0.88584E+00 -0.0526 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18498E-03 -3.7329 0.16312E-03 -3.7875 0.88184E+00 -0.0546 4 SO4-- 0.12825E-29 -29.8919 0.82516E-30 -30.0835 0.64338E+00 -0.1915 5 HCO3- 0.65458E-24 -24.1840 0.57745E-24 -24.2385 0.88217E+00 -0.0544 6 HS- 0.16579E-04 -4.7804 0.14621E-04 -4.8350 0.88187E+00 -0.0546 7 H4SiO4 0.98923E-09 -9.0047 0.98923E-09 -9.0047 0.10000E+01 0.0000 8 Ca++ 0.34965E-02 -2.4564 0.22425E-02 -2.6493 0.64137E+00 -0.1929 9 Mg++ 0.10531E-06 -6.9775 0.67445E-07 -7.1710 0.64042E+00 -0.1935 10 Fe++ 0.16580E-10 -10.7804 0.10621E-10 -10.9738 0.64063E+00 -0.1934 11 Na+ 0.35727E-03 -3.4470 0.31499E-03 -3.5017 0.88165E+00 -0.0547 12 HSiO3- 0.10316E-06 -6.9865 0.90974E-07 -7.0411 0.88184E+00 -0.0546 13 Ca(HSiO3)+ 0.23613E-08 -8.6268 0.20832E-08 -8.6813 0.88220E+00 -0.0544 14 Mg(HSiO3)+ 0.12629E-12 -12.8986 0.11141E-12 -12.9531 0.88220E+00 -0.0544 15 NaHSiO3,aq 0.19367E-08 -8.7129 0.19367E-08 -8.7129 0.10000E+01 0.0000 16 CH4,aq 0.13171E-04 -4.8804 0.13154E-04 -4.8810 0.99867E+00 -0.0006 17 C2H6,aq 0.20547E-19 -19.6872 0.20520E-19 -19.6878 0.99867E+00 -0.0006 26 CaCl+ 0.21110E-06 -6.6755 0.18624E-06 -6.7299 0.88220E+00 -0.0544 27 CaCl2,aq 0.13472E-10 -10.8706 0.13472E-10 -10.8706 0.10000E+01 0.0000 28 CaOH+ 0.23719E-03 -3.6249 0.20925E-03 -3.6793 0.88220E+00 -0.0544 30 HCl,aq 0.50224E-16 -16.2991 0.50224E-16 -16.2991 0.10000E+01 0.0000 35 FeCl+ 0.13550E-14 -14.8681 0.11954E-14 -14.9225 0.88220E+00 -0.0544 38 FeO,aq 0.17013E-07 -7.7692 0.17013E-07 -7.7692 0.10000E+01 0.0000 39 FeOH+ 0.37313E-08 -8.4281 0.32918E-08 -8.4826 0.88220E+00 -0.0544 40 HFeO2- 0.19525E-04 -4.7094 0.17218E-04 -4.7640 0.88184E+00 -0.0546 41 FeO+ 0.64253E-18 -18.1921 0.56684E-18 -18.2465 0.88220E+00 -0.0544 43 FeO2- 0.27657E-10 -10.5582 0.24389E-10 -10.6128 0.88184E+00 -0.0546 44 HFeO2,aq 0.15297E-12 -12.8154 0.15297E-12 -12.8154 0.10000E+01 0.0000 45 H2,aq 0.54387E-02 -2.2645 0.54315E-02 -2.2651 0.99867E+00 -0.0006 48 MgCl+ 0.91185E-11 -11.0401 0.80443E-11 -11.0945 0.88220E+00 -0.0544 49 MgOH+ 0.10099E-06 -6.9957 0.89098E-07 -7.0501 0.88220E+00 -0.0544 50 NaCl,aq 0.85628E-08 -8.0674 0.85628E-08 -8.0674 0.10000E+01 0.0000 51 NaOH,aq 0.12582E-05 -5.9002 0.12582E-05 -5.9002 0.10000E+01 0.0000 53 OH- 0.73668E-02 -2.1327 0.64954E-02 -2.1874 0.88171E+00 -0.0547 56 H2S,aq 0.22237E-09 -9.6529 0.22207E-09 -9.6535 0.99867E+00 -0.0006 Charge balance for all species = -.4226E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1772163E-11 -.9023751E-02 -.9092625E+01 0.0000 2 H2O 0.1000000E+01 0.5552135E+02 0.9999287E+06 0.0000 3 Cl- 0.1849752E-03 0.1851949E-03 0.6563711E+01 8.0166 4 SO4-- 0.1282530E-29 -.1372843E-02 -.1318373E+03 -6.4752 5 HCO3- 0.6545795E-24 0.1317117E-04 0.8034227E+00 -12.4343 6 HS- 0.1657910E-04 0.1389423E-02 0.4593698E+02 6.9691 7 H4SiO4 0.9892278E-09 0.1084504E-06 0.1042058E-01 -9.0047 8 Ca++ 0.3496505E-02 0.3733904E-02 0.1496018E+03 20.9590 9 Mg++ 0.1053132E-06 0.2063173E-06 0.5014457E-02 16.4372 10 Fe++ 0.1657965E-10 0.1954626E-04 0.1091267E+01 12.6345 11 Na+ 0.3572708E-03 0.3585395E-03 0.8240238E+01 8.3024 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1268211E+01 -.8954439E-02 -.1259257E+01 0.0000000E+00 2 H2O 0.5540406E+02 0.5509489E+02 0.3091679E+00 0.0000000E+00 3 Cl- 0.1837724E-03 0.1837724E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1085013E-02 -.1362299E-02 0.2447311E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6660168E-03 0.1378751E-02 -.2044767E-02 0.0000000E+00 7 H4SiO4 0.3689924E+00 0.1076174E-06 0.3689923E+00 0.0000000E+00 8 Ca++ 0.5417360E-02 0.3705224E-02 0.1712136E-02 0.0000000E+00 9 Mg++ 0.5748770E+00 0.2047326E-06 0.5748768E+00 0.0000000E+00 10 Fe++ 0.5448382E-01 0.1939612E-04 0.5446443E-01 0.0000000E+00 11 Na+ 0.3557856E-03 0.3557856E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4163E-16 Mass of aqueous solution: 0.992622E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 50.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.5707E-03 -3.244 0.2900 -0.538 0.5087 0.7535E-01 brucite 0.4922E-01 -1.308 2.871 0.458 5.036 1.212 greenalite 0.8422E-02 -2.075 3.131 0.496 5.491 1.009 lizardite 0.1752 -0.756 48.55 1.686 85.16 18.65 magnetite 0.9219E-02 -2.035 2.134 0.329 3.743 0.4104 troilite-low 0.4025E-03 -3.395 0.3539E-01 -1.451 0.6206E-01 0.7319E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4586E-01 0.4586E-01 1.0000 -1.339 lizardite 0.9541E+00 0.9541E+00 1.0000 -0.020 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 57.015573 g Volume = 21.367662 cm3 Porosity: -0.7928% V(tot) - V(min): -.16806E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 50.4990000 g log = 1.7033 Original solution: 999.9993000 g Original solution / Rock added: 19.80 (Water/Rock Ratio), log = 1.2967 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.0083 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5407E-02 0.8179 0.3099E-01 0.3789E-01 CO2,gas 0.7813E-29 1.0763 0.5894E-28 0.5476E-28 CH4,gas 0.1408E-02 1.1156 0.1101E-01 0.9866E-02 H2,gas 0.9932E+00 1.0046 0.6993E+01 0.6961E+01 H2S,gas 0.2757E-09 0.9530 0.1841E-08 0.1932E-08 S2,gas 0.3853E-45 1.0000 0.2701E-44 0.2701E-44 CO,gas 0.1828E-31 1.0000 0.1281E-30 0.1281E-30 SO3,gas 0.3861E-78 1.0000 0.2706E-77 0.2706E-77 O2,gas 0.4247E-19 1.0000 0.2977E-18 0.2977E-18 SO2,gas 0.3766E-48 1.0000 0.2639E-47 0.2639E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.04 -29.23 -9.743 0.39878E+05 -28.230 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40360E+04 -1.958 4 H2,gas 9.42 9.26 -0.16 -0.089 0.21195E+03 0.845 5 H2S,gas -6.90 -16.64 -9.73 -4.867 0.13281E+05 -8.735 6 S2,gas -6.24 -51.80 -45.57 -7.011 0.62168E+05 -44.569 7 CO,gas 5.11 -26.78 -31.89 -9.813 0.43510E+05 -30.892 8 SO3,gas 24.88 -53.69 -78.57 -19.642 0.10719E+06 -77.568 9 O2,gas 66.26 -18.53 -84.78 -56.523 0.11567E+06 -83.784 10 SO2,gas 4.15 -44.43 -48.58 -12.954 0.66275E+05 -47.579 11 HCl,gas 7.30 -15.59 -22.89 -11.447 0.31234E+05 -22.894 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13503E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15570E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31282E+04 36 hedenbergite 19.24 15.58 -3.66 -0.366 0.49887E+04 42 fayalite 19.91 16.26 -3.65 -0.521 0.49750E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65703E+04 49 hematite 18.00 16.01 -2.00 -0.242 0.27219E+04 50 iron 24.46 21.90 -2.56 -0.538 0.34893E+04 59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53470E+04 62 monticellite 32.00 28.39 -3.60 -0.515 0.49170E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.63 -3.14 -0.784 0.42783E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.245 0.90989E+03 91 walstromite 14.76 11.95 -2.80 -0.561 0.38243E+04 92 wollastonite 13.43 11.95 -1.48 -0.295 0.20153E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30262E+04 94 akaganeite 10.87 8.00 -2.87 -0.620 0.39121E+04 101 jennite 29.46 25.93 -3.52 -0.454 0.48045E+04 102 portlandite 22.80 20.96 -1.85 -0.369 0.25177E+04 103 tobermorite 11.34 8.45 -2.88 -0.787 0.39348E+04 106 ferrous-oxide 13.53 12.63 -0.90 -0.225 0.12277E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 50.4990000 g New total amount of reactant added: 51.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3994E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 51.4990000 Water: Moles liquid = 0.5507E+02 kg liquid = 0.9922E+00 Moles total = 0.5540E+02 kg total = 0.9981E+00 Activity = 0.9999 Stoichiometric ionic strength = .5713064E-02 Osmotic coef. = 0.9467 True ionic strength = .1109251E-01 Chg. balance for total moles = -.3994E-13 Max. difference allowed = 0.1847E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17709E-11 -11.7518 0.15687E-11 -11.8045 0.88581E+00 -0.0527 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18592E-03 -3.7307 0.16394E-03 -3.7853 0.88181E+00 -0.0546 4 SO4-- 0.12161E-29 -29.9150 0.78231E-30 -30.1066 0.64330E+00 -0.1916 5 HCO3- 0.62287E-24 -24.2056 0.54946E-24 -24.2601 0.88214E+00 -0.0545 6 HS- 0.16522E-04 -4.7819 0.14570E-04 -4.8365 0.88184E+00 -0.0546 7 H4SiO4 0.98894E-09 -9.0048 0.98894E-09 -9.0048 0.10000E+01 0.0000 8 Ca++ 0.34977E-02 -2.4562 0.22430E-02 -2.6492 0.64128E+00 -0.1930 9 Mg++ 0.10517E-06 -6.9781 0.67346E-07 -7.1717 0.64034E+00 -0.1936 10 Fe++ 0.16627E-10 -10.7792 0.10651E-10 -10.9726 0.64055E+00 -0.1934 11 Na+ 0.36122E-03 -3.4422 0.31845E-03 -3.4970 0.88162E+00 -0.0547 12 HSiO3- 0.10321E-06 -6.9863 0.91014E-07 -7.0409 0.88181E+00 -0.0546 13 Ca(HSiO3)+ 0.23630E-08 -8.6265 0.20846E-08 -8.6810 0.88217E+00 -0.0544 14 Mg(HSiO3)+ 0.12617E-12 -12.8991 0.11130E-12 -12.9535 0.88217E+00 -0.0544 15 NaHSiO3,aq 0.19589E-08 -8.7080 0.19589E-08 -8.7080 0.10000E+01 0.0000 16 CH4,aq 0.13173E-04 -4.8803 0.13156E-04 -4.8809 0.99868E+00 -0.0006 17 C2H6,aq 0.20295E-19 -19.6926 0.20269E-19 -19.6932 0.99868E+00 -0.0006 26 CaCl+ 0.21222E-06 -6.6732 0.18722E-06 -6.7277 0.88217E+00 -0.0544 27 CaCl2,aq 0.13611E-10 -10.8661 0.13611E-10 -10.8661 0.10000E+01 0.0000 28 CaOH+ 0.23742E-03 -3.6245 0.20945E-03 -3.6789 0.88217E+00 -0.0544 30 HCl,aq 0.50440E-16 -16.2972 0.50440E-16 -16.2972 0.10000E+01 0.0000 35 FeCl+ 0.13656E-14 -14.8647 0.12047E-14 -14.9191 0.88217E+00 -0.0544 38 FeO,aq 0.17085E-07 -7.7674 0.17085E-07 -7.7674 0.10000E+01 0.0000 39 FeOH+ 0.37444E-08 -8.4266 0.33032E-08 -8.4811 0.88217E+00 -0.0544 40 HFeO2- 0.19623E-04 -4.7072 0.17304E-04 -4.7619 0.88181E+00 -0.0546 41 FeO+ 0.64073E-18 -18.1933 0.56523E-18 -18.2478 0.88217E+00 -0.0544 43 FeO2- 0.27620E-10 -10.5588 0.24355E-10 -10.6134 0.88181E+00 -0.0546 44 HFeO2,aq 0.15265E-12 -12.8163 0.15265E-12 -12.8163 0.10000E+01 0.0000 45 H2,aq 0.55079E-02 -2.2590 0.55006E-02 -2.2596 0.99868E+00 -0.0006 48 MgCl+ 0.91514E-11 -11.0385 0.80731E-11 -11.0930 0.88217E+00 -0.0544 49 MgOH+ 0.10092E-06 -6.9960 0.89032E-07 -7.0505 0.88217E+00 -0.0544 50 NaCl,aq 0.87008E-08 -8.0604 0.87008E-08 -8.0604 0.10000E+01 0.0000 51 NaOH,aq 0.12730E-05 -5.8952 0.12730E-05 -5.8952 0.10000E+01 0.0000 53 OH- 0.73725E-02 -2.1324 0.65002E-02 -2.1871 0.88168E+00 -0.0547 56 H2S,aq 0.22143E-09 -9.6548 0.22114E-09 -9.6553 0.99868E+00 -0.0006 Charge balance for all species = -.4236E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1770913E-11 -.9047271E-02 -.9116322E+01 0.0000 2 H2O 0.1000000E+01 0.5552142E+02 0.9999296E+06 0.0000 3 Cl- 0.1859166E-03 0.1861375E-03 0.6597119E+01 8.0192 4 SO4-- 0.1216091E-29 -.1390140E-02 -.1334983E+03 -6.4977 5 HCO3- 0.6228732E-24 0.1317320E-04 0.8035464E+00 -12.4556 6 HS- 0.1652210E-04 0.1406663E-02 0.4650694E+02 6.9679 7 H4SiO4 0.9889372E-09 0.1085235E-06 0.1042759E-01 -9.0048 8 Ca++ 0.3497745E-02 0.3735381E-02 0.1496609E+03 20.9598 9 Mg++ 0.1051722E-06 0.2061055E-06 0.5009307E-02 16.4372 10 Fe++ 0.1662737E-10 0.1964394E-04 0.1096720E+01 12.6363 11 Na+ 0.3612174E-03 0.3625011E-03 0.8331282E+01 8.3075 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1293325E+01 -.8976393E-02 -.1284349E+01 0.0000000E+00 2 H2O 0.5540201E+02 0.5508646E+02 0.3155497E+00 0.0000000E+00 3 Cl- 0.1846793E-03 0.1846793E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1105993E-02 -.1379250E-02 0.2485243E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6792055E-03 0.1395643E-02 -.2074848E-02 0.0000000E+00 7 H4SiO4 0.3762993E+00 0.1076733E-06 0.3762992E+00 0.0000000E+00 8 Ca++ 0.5524350E-02 0.3706118E-02 0.1818232E-02 0.0000000E+00 9 Mg++ 0.5862609E+00 0.2044908E-06 0.5862607E+00 0.0000000E+00 10 Fe++ 0.5556273E-01 0.1949005E-04 0.5554324E-01 0.0000000E+00 11 Na+ 0.3596612E-03 0.3596612E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-15 Mass of aqueous solution: 0.992469E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 51.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.6061E-03 -3.217 0.3080 -0.511 0.5296 0.8002E-01 brucite 0.5046E-01 -1.297 2.943 0.469 5.061 1.243 greenalite 0.8639E-02 -2.064 3.211 0.507 5.522 1.035 lizardite 0.1786 -0.748 49.49 1.695 85.11 19.01 magnetite 0.9335E-02 -2.030 2.161 0.335 3.716 0.4156 troilite-low 0.4104E-03 -3.387 0.3608E-01 -1.443 0.6204E-01 0.7461E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4614E-01 0.4614E-01 1.0000 -1.336 lizardite 0.9539E+00 0.9539E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 58.151383 g Volume = 21.794232 cm3 Porosity: -0.9011% V(tot) - V(min): -.19463E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 51.4990000 g log = 1.7118 Original solution: 999.9993000 g Original solution / Rock added: 19.42 (Water/Rock Ratio), log = 1.2882 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.0966 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5354E-02 0.8157 0.3099E-01 0.3799E-01 CO2,gas 0.7327E-29 1.0778 0.5604E-28 0.5199E-28 CH4,gas 0.1388E-02 1.1175 0.1101E-01 0.9851E-02 H2,gas 0.9933E+00 1.0047 0.7082E+01 0.7049E+01 H2S,gas 0.2713E-09 0.9524 0.1834E-08 0.1925E-08 S2,gas 0.3679E-45 1.0000 0.2611E-44 0.2611E-44 CO,gas 0.1739E-31 1.0000 0.1234E-30 0.1234E-30 SO3,gas 0.3610E-78 1.0000 0.2562E-77 0.2562E-77 O2,gas 0.4090E-19 1.0000 0.2902E-18 0.2902E-18 SO2,gas 0.3566E-48 1.0000 0.2530E-47 0.2530E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.06 -29.25 -9.751 0.39907E+05 -28.252 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40359E+04 -1.958 4 H2,gas 9.42 9.27 -0.15 -0.086 0.20446E+03 0.850 5 H2S,gas -6.90 -16.64 -9.74 -4.868 0.13284E+05 -8.737 6 S2,gas -6.24 -51.82 -45.58 -7.013 0.62188E+05 -44.583 7 CO,gas 5.11 -26.80 -31.91 -9.818 0.43533E+05 -30.909 8 SO3,gas 24.88 -53.72 -78.59 -19.648 0.10722E+06 -77.591 9 O2,gas 66.26 -18.54 -84.80 -56.530 0.11568E+06 -83.795 10 SO2,gas 4.15 -44.45 -48.60 -12.959 0.66300E+05 -47.597 11 HCl,gas 7.30 -15.59 -22.89 -11.446 0.31232E+05 -22.892 25 chrysotile 32.29 31.30 -0.99 -0.082 0.13506E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15577E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31276E+04 36 hedenbergite 19.24 15.59 -3.65 -0.365 0.49856E+04 42 fayalite 19.91 16.27 -3.64 -0.520 0.49702E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65704E+04 49 hematite 18.00 16.00 -2.00 -0.242 0.27244E+04 50 iron 24.46 21.90 -2.55 -0.537 0.34793E+04 59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53495E+04 62 monticellite 32.00 28.39 -3.60 -0.515 0.49161E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.784 0.42758E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.246 0.91113E+03 91 walstromite 14.76 11.95 -2.80 -0.561 0.38235E+04 92 wollastonite 13.43 11.95 -1.48 -0.295 0.20144E+04 93 pseudo-wollastonite 14.17 11.95 -2.22 -0.444 0.30254E+04 94 akaganeite 10.87 8.00 -2.87 -0.620 0.39133E+04 101 jennite 29.46 25.94 -3.52 -0.453 0.48030E+04 102 portlandite 22.80 20.96 -1.84 -0.369 0.25167E+04 103 tobermorite 11.34 8.45 -2.88 -0.787 0.39341E+04 106 ferrous-oxide 13.53 12.64 -0.90 -0.225 0.12252E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 51.4990000 g New total amount of reactant added: 52.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.3991E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 52.4990000 Water: Moles liquid = 0.5506E+02 kg liquid = 0.9920E+00 Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999 Stoichiometric ionic strength = .5692915E-02 Osmotic coef. = 0.9468 True ionic strength = .1110025E-01 Chg. balance for total moles = -.3991E-13 Max. difference allowed = 0.1856E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17697E-11 -11.7521 0.15676E-11 -11.8048 0.88579E+00 -0.0527 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18686E-03 -3.7285 0.16477E-03 -3.7831 0.88178E+00 -0.0546 4 SO4-- 0.11547E-29 -29.9375 0.74270E-30 -30.1292 0.64322E+00 -0.1916 5 HCO3- 0.59346E-24 -24.2266 0.52350E-24 -24.2811 0.88211E+00 -0.0545 6 HS- 0.16467E-04 -4.7834 0.14521E-04 -4.8380 0.88181E+00 -0.0546 7 H4SiO4 0.98865E-09 -9.0050 0.98865E-09 -9.0050 0.10000E+01 0.0000 8 Ca++ 0.34989E-02 -2.4561 0.22435E-02 -2.6491 0.64120E+00 -0.1930 9 Mg++ 0.10503E-06 -6.9787 0.67249E-07 -7.1723 0.64025E+00 -0.1936 10 Fe++ 0.16674E-10 -10.7780 0.10679E-10 -10.9715 0.64046E+00 -0.1935 11 Na+ 0.36517E-03 -3.4375 0.32192E-03 -3.4922 0.88159E+00 -0.0547 12 HSiO3- 0.10326E-06 -6.9861 0.91054E-07 -7.0407 0.88178E+00 -0.0546 13 Ca(HSiO3)+ 0.23646E-08 -8.6262 0.20859E-08 -8.6807 0.88214E+00 -0.0545 14 Mg(HSiO3)+ 0.12604E-12 -12.8995 0.11119E-12 -12.9539 0.88214E+00 -0.0545 15 NaHSiO3,aq 0.19811E-08 -8.7031 0.19811E-08 -8.7031 0.10000E+01 0.0000 16 CH4,aq 0.13175E-04 -4.8802 0.13158E-04 -4.8808 0.99868E+00 -0.0006 17 C2H6,aq 0.20053E-19 -19.6978 0.20027E-19 -19.6984 0.99868E+00 -0.0006 26 CaCl+ 0.21334E-06 -6.6709 0.18820E-06 -6.7254 0.88214E+00 -0.0545 27 CaCl2,aq 0.13751E-10 -10.8617 0.13751E-10 -10.8617 0.10000E+01 0.0000 28 CaOH+ 0.23765E-03 -3.6241 0.20964E-03 -3.6785 0.88214E+00 -0.0545 30 HCl,aq 0.50657E-16 -16.2954 0.50657E-16 -16.2954 0.10000E+01 0.0000 35 FeCl+ 0.13762E-14 -14.8613 0.12140E-14 -14.9158 0.88214E+00 -0.0545 38 FeO,aq 0.17155E-07 -7.7656 0.17155E-07 -7.7656 0.10000E+01 0.0000 39 FeOH+ 0.37573E-08 -8.4251 0.33144E-08 -8.4796 0.88214E+00 -0.0545 40 HFeO2- 0.19719E-04 -4.7051 0.17388E-04 -4.7598 0.88178E+00 -0.0546 41 FeO+ 0.63897E-18 -18.1945 0.56366E-18 -18.2490 0.88214E+00 -0.0545 43 FeO2- 0.27584E-10 -10.5593 0.24323E-10 -10.6140 0.88178E+00 -0.0546 44 HFeO2,aq 0.15234E-12 -12.8172 0.15234E-12 -12.8172 0.10000E+01 0.0000 45 H2,aq 0.55761E-02 -2.2537 0.55688E-02 -2.2542 0.99868E+00 -0.0006 48 MgCl+ 0.91845E-11 -11.0369 0.81020E-11 -11.0914 0.88214E+00 -0.0545 49 MgOH+ 0.10085E-06 -6.9963 0.88968E-07 -7.0508 0.88214E+00 -0.0545 50 NaCl,aq 0.88399E-08 -8.0536 0.88399E-08 -8.0536 0.10000E+01 0.0000 51 NaOH,aq 0.12878E-05 -5.8902 0.12878E-05 -5.8902 0.10000E+01 0.0000 53 OH- 0.73781E-02 -2.1321 0.65049E-02 -2.1868 0.88165E+00 -0.0547 56 H2S,aq 0.22052E-09 -9.6565 0.22023E-09 -9.6571 0.99868E+00 -0.0006 Charge balance for all species = -.4259E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1769688E-11 -.9070442E-02 -.9139665E+01 0.0000 2 H2O 0.1000000E+01 0.5552150E+02 0.9999305E+06 0.0000 3 Cl- 0.1868583E-03 0.1870805E-03 0.6630537E+01 8.0216 4 SO4-- 0.1154668E-29 -.1407208E-02 -.1351373E+03 -6.5196 5 HCO3- 0.5934584E-24 0.1317524E-04 0.8036702E+00 -12.4763 6 HS- 0.1646681E-04 0.1423675E-02 0.4706938E+02 6.9668 7 H4SiO4 0.9886523E-09 0.1085955E-06 0.1043451E-01 -9.0050 8 Ca++ 0.3498934E-02 0.3736801E-02 0.1497177E+03 20.9605 9 Mg++ 0.1050342E-06 0.2058982E-06 0.5004265E-02 16.4372 10 Fe++ 0.1667388E-10 0.1973969E-04 0.1102066E+01 12.6381 11 Na+ 0.3651653E-03 0.3664639E-03 0.8422355E+01 8.3125 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1318439E+01 -.8997992E-02 -.1309441E+01 0.0000000E+00 2 H2O 0.5539996E+02 0.5507802E+02 0.3219344E+00 0.0000000E+00 3 Cl- 0.1855862E-03 0.1855862E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1126974E-02 -.1395968E-02 0.2522942E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.6923942E-03 0.1412303E-02 -.2104698E-02 0.0000000E+00 7 H4SiO4 0.3836062E+00 0.1077281E-06 0.3836061E+00 0.0000000E+00 8 Ca++ 0.5631340E-02 0.3706953E-02 0.1924387E-02 0.0000000E+00 9 Mg++ 0.5976449E+00 0.2042535E-06 0.5976447E+00 0.0000000E+00 10 Fe++ 0.5664164E-01 0.1958202E-04 0.5662206E-01 0.0000000E+00 11 Na+ 0.3635368E-03 0.3635368E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.5551E-16 Mass of aqueous solution: 0.992316E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 52.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.6415E-03 -3.193 0.3260 -0.487 0.5498 0.8469E-01 brucite 0.5169E-01 -1.287 3.015 0.479 5.086 1.273 greenalite 0.8857E-02 -2.053 3.292 0.517 5.553 1.061 lizardite 0.1820 -0.740 50.43 1.703 85.06 19.37 magnetite 0.9450E-02 -2.025 2.188 0.340 3.690 0.4207 troilite-low 0.4182E-03 -3.379 0.3677E-01 -1.435 0.6201E-01 0.7604E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4641E-01 0.4641E-01 1.0000 -1.333 lizardite 0.9536E+00 0.9536E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 59.287233 g Volume = 22.220843 cm3 Porosity: -1.0057% V(tot) - V(min): -.22124E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 52.4990000 g log = 1.7202 Original solution: 999.9993000 g Original solution / Rock added: 19.05 (Water/Rock Ratio), log = 1.2798 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.1836 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5303E-02 0.8136 0.3099E-01 0.3809E-01 CO2,gas 0.6882E-29 1.0792 0.5335E-28 0.4943E-28 CH4,gas 0.1369E-02 1.1194 0.1101E-01 0.9836E-02 H2,gas 0.9933E+00 1.0047 0.7169E+01 0.7136E+01 H2S,gas 0.2671E-09 0.9518 0.1826E-08 0.1919E-08 S2,gas 0.3517E-45 1.0000 0.2527E-44 0.2527E-44 CO,gas 0.1656E-31 1.0000 0.1189E-30 0.1189E-30 SO3,gas 0.3381E-78 1.0000 0.2429E-77 0.2429E-77 O2,gas 0.3942E-19 1.0000 0.2832E-18 0.2832E-18 SO2,gas 0.3381E-48 1.0000 0.2428E-47 0.2428E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.09 -29.27 -9.758 0.39937E+05 -28.273 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40358E+04 -1.958 4 H2,gas 9.42 9.27 -0.14 -0.083 0.19716E+03 0.855 5 H2S,gas -6.90 -16.64 -9.74 -4.869 0.13286E+05 -8.738 6 S2,gas -6.24 -51.83 -45.60 -7.015 0.62208E+05 -44.597 7 CO,gas 5.11 -26.81 -31.92 -9.823 0.43554E+05 -30.925 8 SO3,gas 24.88 -53.74 -78.61 -19.654 0.10725E+06 -77.615 9 O2,gas 66.26 -18.55 -84.81 -56.537 0.11570E+06 -83.806 10 SO2,gas 4.15 -44.46 -48.61 -12.964 0.66324E+05 -47.615 11 HCl,gas 7.30 -15.59 -22.89 -11.445 0.31229E+05 -22.891 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13510E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15584E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31269E+04 36 hedenbergite 19.24 15.59 -3.65 -0.365 0.49825E+04 42 fayalite 19.91 16.27 -3.64 -0.520 0.49655E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65706E+04 49 hematite 18.00 16.00 -2.00 -0.242 0.27269E+04 50 iron 24.46 21.91 -2.54 -0.535 0.34696E+04 59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53519E+04 62 monticellite 32.00 28.39 -3.60 -0.515 0.49153E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.783 0.42733E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.73 -0.67 -0.246 0.91234E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38227E+04 92 wollastonite 13.43 11.96 -1.48 -0.295 0.20136E+04 93 pseudo-wollastonite 14.17 11.96 -2.22 -0.443 0.30245E+04 94 akaganeite 10.87 8.00 -2.87 -0.620 0.39145E+04 101 jennite 29.46 25.94 -3.52 -0.453 0.48015E+04 102 portlandite 22.80 20.96 -1.84 -0.369 0.25157E+04 103 tobermorite 11.34 8.46 -2.88 -0.787 0.39335E+04 106 ferrous-oxide 13.53 12.64 -0.90 -0.224 0.12228E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 52.4990000 g New total amount of reactant added: 53.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4010E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 53.4990000 Water: Moles liquid = 0.5506E+02 kg liquid = 0.9919E+00 Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999 Stoichiometric ionic strength = .5672989E-02 Osmotic coef. = 0.9469 True ionic strength = .1110784E-01 Chg. balance for total moles = -.4010E-13 Max. difference allowed = 0.1865E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17685E-11 -11.7524 0.15665E-11 -11.8051 0.88576E+00 -0.0527 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18780E-03 -3.7263 0.16559E-03 -3.7810 0.88175E+00 -0.0547 4 SO4-- 0.10978E-29 -29.9595 0.70602E-30 -30.1512 0.64314E+00 -0.1917 5 HCO3- 0.56612E-24 -24.2471 0.49937E-24 -24.3016 0.88209E+00 -0.0545 6 HS- 0.16413E-04 -4.7848 0.14473E-04 -4.8394 0.88178E+00 -0.0546 7 H4SiO4 0.98837E-09 -9.0051 0.98837E-09 -9.0051 0.10000E+01 0.0000 8 Ca++ 0.35001E-02 -2.4559 0.22440E-02 -2.6490 0.64112E+00 -0.1931 9 Mg++ 0.10490E-06 -6.9792 0.67154E-07 -7.1729 0.64017E+00 -0.1937 10 Fe++ 0.16719E-10 -10.7768 0.10707E-10 -10.9703 0.64038E+00 -0.1936 11 Na+ 0.36911E-03 -3.4328 0.32539E-03 -3.4876 0.88156E+00 -0.0548 12 HSiO3- 0.10331E-06 -6.9859 0.91093E-07 -7.0405 0.88175E+00 -0.0547 13 Ca(HSiO3)+ 0.23662E-08 -8.6260 0.20872E-08 -8.6804 0.88211E+00 -0.0545 14 Mg(HSiO3)+ 0.12592E-12 -12.8999 0.11108E-12 -12.9544 0.88211E+00 -0.0545 15 NaHSiO3,aq 0.20033E-08 -8.6983 0.20033E-08 -8.6983 0.10000E+01 0.0000 16 CH4,aq 0.13177E-04 -4.8802 0.13160E-04 -4.8807 0.99869E+00 -0.0006 17 C2H6,aq 0.19820E-19 -19.7029 0.19794E-19 -19.7035 0.99869E+00 -0.0006 26 CaCl+ 0.21446E-06 -6.6686 0.18918E-06 -6.7231 0.88211E+00 -0.0545 27 CaCl2,aq 0.13892E-10 -10.8572 0.13892E-10 -10.8572 0.10000E+01 0.0000 28 CaOH+ 0.23787E-03 -3.6237 0.20983E-03 -3.6781 0.88211E+00 -0.0545 30 HCl,aq 0.50875E-16 -16.2935 0.50875E-16 -16.2935 0.10000E+01 0.0000 35 FeCl+ 0.13867E-14 -14.8580 0.12233E-14 -14.9125 0.88211E+00 -0.0545 38 FeO,aq 0.17224E-07 -7.7639 0.17224E-07 -7.7639 0.10000E+01 0.0000 39 FeOH+ 0.37698E-08 -8.4237 0.33254E-08 -8.4782 0.88211E+00 -0.0545 40 HFeO2- 0.19813E-04 -4.7031 0.17470E-04 -4.7577 0.88175E+00 -0.0547 41 FeO+ 0.63726E-18 -18.1957 0.56214E-18 -18.2502 0.88211E+00 -0.0545 43 FeO2- 0.27549E-10 -10.5599 0.24291E-10 -10.6145 0.88175E+00 -0.0547 44 HFeO2,aq 0.15203E-12 -12.8181 0.15203E-12 -12.8181 0.10000E+01 0.0000 45 H2,aq 0.56435E-02 -2.2485 0.56361E-02 -2.2490 0.99869E+00 -0.0006 48 MgCl+ 0.92178E-11 -11.0354 0.81311E-11 -11.0899 0.88211E+00 -0.0545 49 MgOH+ 0.10079E-06 -6.9966 0.88905E-07 -7.0511 0.88211E+00 -0.0545 50 NaCl,aq 0.89799E-08 -8.0467 0.89799E-08 -8.0467 0.10000E+01 0.0000 51 NaOH,aq 0.13026E-05 -5.8852 0.13026E-05 -5.8852 0.10000E+01 0.0000 53 OH- 0.73835E-02 -2.1317 0.65095E-02 -2.1865 0.88162E+00 -0.0547 56 H2S,aq 0.21964E-09 -9.6583 0.21935E-09 -9.6589 0.99869E+00 -0.0006 Charge balance for all species = -.4297E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1768488E-11 -.9093272E-02 -.9162665E+01 0.0000 2 H2O 0.1000000E+01 0.5552157E+02 0.9999314E+06 0.0000 3 Cl- 0.1878003E-03 0.1880238E-03 0.6663966E+01 8.0241 4 SO4-- 0.1097782E-29 -.1424052E-02 -.1367548E+03 -6.5410 5 HCO3- 0.5661228E-24 0.1317727E-04 0.8037941E+00 -12.4965 6 HS- 0.1641315E-04 0.1440465E-02 0.4762447E+02 6.9656 7 H4SiO4 0.9883730E-09 0.1086666E-06 0.1044134E-01 -9.0051 8 Ca++ 0.3500073E-02 0.3738164E-02 0.1497723E+03 20.9612 9 Mg++ 0.1048991E-06 0.2056950E-06 0.4999326E-02 16.4372 10 Fe++ 0.1671923E-10 0.1983358E-04 0.1107307E+01 12.6398 11 Na+ 0.3691144E-03 0.3704280E-03 0.8513457E+01 8.3175 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1343553E+01 -.9019246E-02 -.1334534E+01 0.0000000E+00 2 H2O 0.5539790E+02 0.5506958E+02 0.3283220E+00 0.0000000E+00 3 Cl- 0.1864931E-03 0.1864931E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1147955E-02 -.1412459E-02 0.2560414E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7055829E-03 0.1428739E-02 -.2134321E-02 0.0000000E+00 7 H4SiO4 0.3909131E+00 0.1077820E-06 0.3909130E+00 0.0000000E+00 8 Ca++ 0.5738330E-02 0.3707733E-02 0.2030597E-02 0.0000000E+00 9 Mg++ 0.6090288E+00 0.2040205E-06 0.6090286E+00 0.0000000E+00 10 Fe++ 0.5772055E-01 0.1967212E-04 0.5770088E-01 0.0000000E+00 11 Na+ 0.3674124E-03 0.3674124E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1249E-15 Mass of aqueous solution: 0.992163E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 53.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.6769E-03 -3.169 0.3440 -0.463 0.5693 0.8937E-01 brucite 0.5293E-01 -1.276 3.088 0.490 5.110 1.304 greenalite 0.9076E-02 -2.042 3.374 0.528 5.583 1.087 lizardite 0.1854 -0.732 51.37 1.711 85.01 19.73 magnetite 0.9565E-02 -2.019 2.214 0.345 3.665 0.4258 troilite-low 0.4261E-03 -3.370 0.3746E-01 -1.426 0.6199E-01 0.7747E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4668E-01 0.4668E-01 1.0000 -1.331 lizardite 0.9533E+00 0.9533E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 60.423122 g Volume = 22.647494 cm3 Porosity: -1.1067% V(tot) - V(min): -.24789E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 53.4990000 g log = 1.7283 Original solution: 999.9993000 g Original solution / Rock added: 18.69 (Water/Rock Ratio), log = 1.2717 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.2696 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5254E-02 0.8115 0.3099E-01 0.3819E-01 CO2,gas 0.6473E-29 1.0807 0.5086E-28 0.4706E-28 CH4,gas 0.1351E-02 1.1212 0.1101E-01 0.9822E-02 H2,gas 0.9934E+00 1.0048 0.7256E+01 0.7222E+01 H2S,gas 0.2630E-09 0.9513 0.1819E-08 0.1912E-08 S2,gas 0.3366E-45 1.0000 0.2447E-44 0.2447E-44 CO,gas 0.1578E-31 1.0000 0.1147E-30 0.1147E-30 SO3,gas 0.3171E-78 1.0000 0.2305E-77 0.2305E-77 O2,gas 0.3803E-19 1.0000 0.2764E-18 0.2764E-18 SO2,gas 0.3209E-48 1.0000 0.2333E-47 0.2333E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.11 -29.29 -9.765 0.39965E+05 -28.294 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40357E+04 -1.958 4 H2,gas 9.42 9.28 -0.14 -0.080 0.19004E+03 0.861 5 H2S,gas -6.90 -16.64 -9.74 -4.870 0.13288E+05 -8.740 6 S2,gas -6.24 -51.85 -45.61 -7.017 0.62227E+05 -44.611 7 CO,gas 5.11 -26.83 -31.94 -9.828 0.43576E+05 -30.940 8 SO3,gas 24.88 -53.76 -78.64 -19.659 0.10728E+06 -77.637 9 O2,gas 66.26 -18.56 -84.82 -56.544 0.11571E+06 -83.816 10 SO2,gas 4.15 -44.48 -48.63 -12.969 0.66348E+05 -47.632 11 HCl,gas 7.30 -15.59 -22.89 -11.444 0.31227E+05 -22.889 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13513E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15590E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31263E+04 36 hedenbergite 19.24 15.59 -3.65 -0.365 0.49795E+04 42 fayalite 19.91 16.27 -3.64 -0.519 0.49609E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65708E+04 49 hematite 18.00 16.00 -2.00 -0.242 0.27292E+04 50 iron 24.46 21.92 -2.54 -0.534 0.34601E+04 59 magnesioferrite 36.36 32.44 -3.92 -0.320 0.53543E+04 62 monticellite 32.00 28.39 -3.60 -0.515 0.49145E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.783 0.42710E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.246 0.91352E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38219E+04 92 wollastonite 13.43 11.96 -1.48 -0.295 0.20128E+04 93 pseudo-wollastonite 14.17 11.96 -2.22 -0.443 0.30238E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39157E+04 101 jennite 29.46 25.94 -3.52 -0.453 0.48001E+04 102 portlandite 22.80 20.96 -1.84 -0.369 0.25148E+04 103 tobermorite 11.34 8.46 -2.88 -0.787 0.39328E+04 106 ferrous-oxide 13.53 12.64 -0.89 -0.224 0.12204E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 53.4990000 g New total amount of reactant added: 54.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4008E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 54.4990000 Water: Moles liquid = 0.5505E+02 kg liquid = 0.9917E+00 Moles total = 0.5540E+02 kg total = 0.9980E+00 Activity = 0.9999 Stoichiometric ionic strength = .5653282E-02 Osmotic coef. = 0.9470 True ionic strength = .1111529E-01 Chg. balance for total moles = -.4008E-13 Max. difference allowed = 0.1874E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17673E-11 -11.7527 0.15654E-11 -11.8054 0.88573E+00 -0.0527 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18874E-03 -3.7241 0.16642E-03 -3.7788 0.88172E+00 -0.0547 4 SO4-- 0.10450E-29 -29.9809 0.67200E-30 -30.1726 0.64306E+00 -0.1918 5 HCO3- 0.54068E-24 -24.2671 0.47691E-24 -24.3216 0.88206E+00 -0.0545 6 HS- 0.16361E-04 -4.7862 0.14426E-04 -4.8408 0.88175E+00 -0.0547 7 H4SiO4 0.98810E-09 -9.0052 0.98810E-09 -9.0052 0.10000E+01 0.0000 8 Ca++ 0.35012E-02 -2.4558 0.22444E-02 -2.6489 0.64104E+00 -0.1931 9 Mg++ 0.10477E-06 -6.9798 0.67060E-07 -7.1735 0.64009E+00 -0.1938 10 Fe++ 0.16763E-10 -10.7756 0.10734E-10 -10.9693 0.64030E+00 -0.1936 11 Na+ 0.37306E-03 -3.4282 0.32887E-03 -3.4830 0.88153E+00 -0.0548 12 HSiO3- 0.10336E-06 -6.9857 0.91131E-07 -7.0403 0.88172E+00 -0.0547 13 Ca(HSiO3)+ 0.23677E-08 -8.6257 0.20885E-08 -8.6802 0.88208E+00 -0.0545 14 Mg(HSiO3)+ 0.12580E-12 -12.9003 0.11097E-12 -12.9548 0.88208E+00 -0.0545 15 NaHSiO3,aq 0.20255E-08 -8.6935 0.20255E-08 -8.6935 0.10000E+01 0.0000 16 CH4,aq 0.13179E-04 -4.8801 0.13162E-04 -4.8807 0.99869E+00 -0.0006 17 C2H6,aq 0.19595E-19 -19.7078 0.19570E-19 -19.7084 0.99869E+00 -0.0006 26 CaCl+ 0.21558E-06 -6.6664 0.19016E-06 -6.7209 0.88208E+00 -0.0545 27 CaCl2,aq 0.14034E-10 -10.8528 0.14034E-10 -10.8528 0.10000E+01 0.0000 28 CaOH+ 0.23809E-03 -3.6233 0.21002E-03 -3.6777 0.88208E+00 -0.0545 30 HCl,aq 0.51093E-16 -16.2916 0.51093E-16 -16.2916 0.10000E+01 0.0000 35 FeCl+ 0.13972E-14 -14.8547 0.12325E-14 -14.9092 0.88208E+00 -0.0545 38 FeO,aq 0.17292E-07 -7.7622 0.17292E-07 -7.7622 0.10000E+01 0.0000 39 FeOH+ 0.37820E-08 -8.4223 0.33361E-08 -8.4768 0.88208E+00 -0.0545 40 HFeO2- 0.19905E-04 -4.7010 0.17550E-04 -4.7557 0.88172E+00 -0.0547 41 FeO+ 0.63560E-18 -18.1968 0.56065E-18 -18.2513 0.88208E+00 -0.0545 43 FeO2- 0.27515E-10 -10.5604 0.24261E-10 -10.6151 0.88172E+00 -0.0547 44 HFeO2,aq 0.15174E-12 -12.8189 0.15174E-12 -12.8189 0.10000E+01 0.0000 45 H2,aq 0.57100E-02 -2.2434 0.57025E-02 -2.2439 0.99869E+00 -0.0006 48 MgCl+ 0.92512E-11 -11.0338 0.81603E-11 -11.0883 0.88208E+00 -0.0545 49 MgOH+ 0.10072E-06 -6.9969 0.88843E-07 -7.0514 0.88208E+00 -0.0545 50 NaCl,aq 0.91210E-08 -8.0400 0.91210E-08 -8.0400 0.10000E+01 0.0000 51 NaOH,aq 0.13174E-05 -5.8803 0.13174E-05 -5.8803 0.10000E+01 0.0000 53 OH- 0.73889E-02 -2.1314 0.65140E-02 -2.1862 0.88159E+00 -0.0547 56 H2S,aq 0.21878E-09 -9.6600 0.21850E-09 -9.6606 0.99869E+00 -0.0006 Charge balance for all species = -.4258E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1767312E-11 -.9115771E-02 -.9185333E+01 0.0000 2 H2O 0.1000000E+01 0.5552164E+02 0.9999323E+06 0.0000 3 Cl- 0.1887426E-03 0.1889673E-03 0.6697405E+01 8.0266 4 SO4-- 0.1045005E-29 -.1440676E-02 -.1383512E+03 -6.5619 5 HCO3- 0.5406781E-24 0.1317931E-04 0.8039180E+00 -12.5162 6 HS- 0.1636105E-04 0.1457038E-02 0.4817237E+02 6.9645 7 H4SiO4 0.9880991E-09 0.1087368E-06 0.1044808E-01 -9.0052 8 Ca++ 0.3501164E-02 0.3739474E-02 0.1498247E+03 20.9619 9 Mg++ 0.1047666E-06 0.2054960E-06 0.4994486E-02 16.4372 10 Fe++ 0.1676345E-10 0.1992566E-04 0.1112447E+01 12.6415 11 Na+ 0.3730647E-03 0.3743933E-03 0.8604587E+01 8.3224 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1368667E+01 -.9040165E-02 -.1359627E+01 0.0000000E+00 2 H2O 0.5539585E+02 0.5506114E+02 0.3347123E+00 0.0000000E+00 3 Cl- 0.1874000E-03 0.1874000E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1168936E-02 -.1428727E-02 0.2597663E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7187717E-03 0.1444953E-02 -.2163725E-02 0.0000000E+00 7 H4SiO4 0.3982201E+00 0.1078349E-06 0.3982199E+00 0.0000000E+00 8 Ca++ 0.5845320E-02 0.3708458E-02 0.2136862E-02 0.0000000E+00 9 Mg++ 0.6204127E+00 0.2037916E-06 0.6204125E+00 0.0000000E+00 10 Fe++ 0.5879946E-01 0.1976040E-04 0.5877970E-01 0.0000000E+00 11 Na+ 0.3712880E-03 0.3712880E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.992010E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 54.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.7123E-03 -3.147 0.3620 -0.441 0.5880 0.9404E-01 brucite 0.5417E-01 -1.266 3.160 0.500 5.133 1.334 greenalite 0.9295E-02 -2.032 3.455 0.538 5.613 1.114 lizardite 0.1887 -0.724 52.30 1.719 84.96 20.09 magnetite 0.9678E-02 -2.014 2.241 0.350 3.640 0.4309 troilite-low 0.4339E-03 -3.363 0.3815E-01 -1.419 0.6197E-01 0.7889E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4694E-01 0.4694E-01 1.0000 -1.328 lizardite 0.9531E+00 0.9531E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 61.559049 g Volume = 23.074185 cm3 Porosity: -1.2043% V(tot) - V(min): -.27459E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 54.4990000 g log = 1.7364 Original solution: 999.9993000 g Original solution / Rock added: 18.35 (Water/Rock Ratio), log = 1.2636 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.3543 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5207E-02 0.8094 0.3099E-01 0.3829E-01 CO2,gas 0.6098E-29 1.0822 0.4854E-28 0.4485E-28 CH4,gas 0.1334E-02 1.1230 0.1101E-01 0.9807E-02 H2,gas 0.9935E+00 1.0048 0.7342E+01 0.7306E+01 H2S,gas 0.2591E-09 0.9507 0.1812E-08 0.1906E-08 S2,gas 0.3225E-45 1.0000 0.2372E-44 0.2372E-44 CO,gas 0.1507E-31 1.0000 0.1108E-30 0.1108E-30 SO3,gas 0.2979E-78 1.0000 0.2191E-77 0.2191E-77 O2,gas 0.3672E-19 1.0000 0.2700E-18 0.2700E-18 SO2,gas 0.3051E-48 1.0000 0.2244E-47 0.2244E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.13 -29.31 -9.771 0.39993E+05 -28.314 3 CH4,gas 3.97 1.01 -2.96 -0.740 0.40356E+04 -1.958 4 H2,gas 9.42 9.28 -0.13 -0.077 0.18310E+03 0.866 5 H2S,gas -6.90 -16.65 -9.74 -4.871 0.13291E+05 -8.742 6 S2,gas -6.24 -51.86 -45.62 -7.019 0.62245E+05 -44.625 7 CO,gas 5.11 -26.84 -31.96 -9.832 0.43596E+05 -30.955 8 SO3,gas 24.88 -53.78 -78.66 -19.665 0.10731E+06 -77.659 9 O2,gas 66.26 -18.57 -84.83 -56.551 0.11573E+06 -83.827 10 SO2,gas 4.15 -44.50 -48.65 -12.973 0.66371E+05 -47.649 11 HCl,gas 7.30 -15.58 -22.89 -11.443 0.31224E+05 -22.887 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13516E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15597E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31257E+04 36 hedenbergite 19.24 15.59 -3.65 -0.365 0.49766E+04 42 fayalite 19.91 16.28 -3.63 -0.519 0.49564E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65709E+04 49 hematite 18.00 16.00 -2.00 -0.243 0.27315E+04 50 iron 24.46 21.93 -2.53 -0.533 0.34508E+04 59 magnesioferrite 36.36 32.44 -3.93 -0.321 0.53566E+04 62 monticellite 32.00 28.39 -3.60 -0.515 0.49138E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.782 0.42686E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.247 0.91467E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38211E+04 92 wollastonite 13.43 11.96 -1.47 -0.295 0.20120E+04 93 pseudo-wollastonite 14.17 11.96 -2.22 -0.443 0.30230E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39169E+04 101 jennite 29.46 25.94 -3.52 -0.453 0.47987E+04 102 portlandite 22.80 20.96 -1.84 -0.369 0.25138E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39322E+04 106 ferrous-oxide 13.53 12.64 -0.89 -0.223 0.12181E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 54.4990000 g New total amount of reactant added: 55.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4027E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 55.4990000 Water: Moles liquid = 0.5504E+02 kg liquid = 0.9916E+00 Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999 Stoichiometric ionic strength = .5633790E-02 Osmotic coef. = 0.9471 True ionic strength = .1112258E-01 Chg. balance for total moles = -.4027E-13 Max. difference allowed = 0.1883E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17662E-11 -11.7530 0.15643E-11 -11.8057 0.88571E+00 -0.0527 2 H2O 0.99990E+00 0.0000 0.99990E+00 0.0000 3 Cl- 0.18969E-03 -3.7220 0.16724E-03 -3.7766 0.88170E+00 -0.0547 4 SO4-- 0.99596E-30 -30.0018 0.64038E-30 -30.1936 0.64298E+00 -0.1918 5 HCO3- 0.51696E-24 -24.2865 0.45597E-24 -24.3411 0.88203E+00 -0.0545 6 HS- 0.16310E-04 -4.7875 0.14381E-04 -4.8422 0.88172E+00 -0.0547 7 H4SiO4 0.98783E-09 -9.0053 0.98783E-09 -9.0053 0.10000E+01 0.0000 8 Ca++ 0.35022E-02 -2.4557 0.22448E-02 -2.6488 0.64096E+00 -0.1932 9 Mg++ 0.10464E-06 -6.9803 0.66969E-07 -7.1741 0.64001E+00 -0.1938 10 Fe++ 0.16807E-10 -10.7745 0.10760E-10 -10.9682 0.64022E+00 -0.1937 11 Na+ 0.37702E-03 -3.4236 0.33234E-03 -3.4784 0.88150E+00 -0.0548 12 HSiO3- 0.10340E-06 -6.9855 0.91168E-07 -7.0402 0.88170E+00 -0.0547 13 Ca(HSiO3)+ 0.23692E-08 -8.6254 0.20897E-08 -8.6799 0.88205E+00 -0.0545 14 Mg(HSiO3)+ 0.12569E-12 -12.9007 0.11086E-12 -12.9552 0.88205E+00 -0.0545 15 NaHSiO3,aq 0.20478E-08 -8.6887 0.20478E-08 -8.6887 0.10000E+01 0.0000 16 CH4,aq 0.13181E-04 -4.8800 0.13164E-04 -4.8806 0.99870E+00 -0.0006 17 C2H6,aq 0.19379E-19 -19.7127 0.19353E-19 -19.7132 0.99870E+00 -0.0006 26 CaCl+ 0.21669E-06 -6.6642 0.19114E-06 -6.7187 0.88205E+00 -0.0545 27 CaCl2,aq 0.14176E-10 -10.8485 0.14176E-10 -10.8485 0.10000E+01 0.0000 28 CaOH+ 0.23830E-03 -3.6229 0.21020E-03 -3.6774 0.88205E+00 -0.0545 30 HCl,aq 0.51312E-16 -16.2898 0.51312E-16 -16.2898 0.10000E+01 0.0000 35 FeCl+ 0.14076E-14 -14.8515 0.12416E-14 -14.9060 0.88205E+00 -0.0545 38 FeO,aq 0.17358E-07 -7.7605 0.17358E-07 -7.7605 0.10000E+01 0.0000 39 FeOH+ 0.37940E-08 -8.4209 0.33465E-08 -8.4754 0.88205E+00 -0.0545 40 HFeO2- 0.19995E-04 -4.6991 0.17629E-04 -4.7538 0.88170E+00 -0.0547 41 FeO+ 0.63398E-18 -18.1979 0.55920E-18 -18.2524 0.88205E+00 -0.0545 43 FeO2- 0.27482E-10 -10.5609 0.24231E-10 -10.6156 0.88170E+00 -0.0547 44 HFeO2,aq 0.15145E-12 -12.8197 0.15145E-12 -12.8197 0.10000E+01 0.0000 45 H2,aq 0.57756E-02 -2.2384 0.57681E-02 -2.2390 0.99870E+00 -0.0006 48 MgCl+ 0.92847E-11 -11.0322 0.81896E-11 -11.0867 0.88205E+00 -0.0545 49 MgOH+ 0.10065E-06 -6.9972 0.88783E-07 -7.0517 0.88205E+00 -0.0545 50 NaCl,aq 0.92630E-08 -8.0332 0.92630E-08 -8.0332 0.10000E+01 0.0000 51 NaOH,aq 0.13322E-05 -5.8754 0.13322E-05 -5.8754 0.10000E+01 0.0000 53 OH- 0.73942E-02 -2.1311 0.65184E-02 -2.1859 0.88156E+00 -0.0547 56 H2S,aq 0.21795E-09 -9.6616 0.21767E-09 -9.6622 0.99870E+00 -0.0006 Charge balance for all species = -.4305E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1766158E-11 -.9137950E-02 -.9207678E+01 0.0000 2 H2O 0.1000000E+01 0.5552171E+02 0.9999332E+06 0.0000 3 Cl- 0.1896852E-03 0.1899112E-03 0.6730855E+01 8.0290 4 SO4-- 0.9959620E-30 -.1457088E-02 -.1399272E+03 -6.5822 5 HCO3- 0.5169563E-24 0.1318135E-04 0.8040420E+00 -12.5354 6 HS- 0.1631043E-04 0.1473398E-02 0.4871326E+02 6.9635 7 H4SiO4 0.9878304E-09 0.1088061E-06 0.1045473E-01 -9.0053 8 Ca++ 0.3502209E-02 0.3740732E-02 0.1498750E+03 20.9625 9 Mg++ 0.1046368E-06 0.2053008E-06 0.4989741E-02 16.4372 10 Fe++ 0.1680660E-10 0.2001601E-04 0.1117491E+01 12.6432 11 Na+ 0.3770162E-03 0.3783598E-03 0.8695745E+01 8.3273 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1393781E+01 -.9060758E-02 -.1384720E+01 0.0000000E+00 2 H2O 0.5539380E+02 0.5505270E+02 0.3411053E+00 0.0000000E+00 3 Cl- 0.1883069E-03 0.1883069E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1189916E-02 -.1444779E-02 0.2634695E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7319604E-03 0.1460952E-02 -.2192912E-02 0.0000000E+00 7 H4SiO4 0.4055270E+00 0.1078870E-06 0.4055269E+00 0.0000000E+00 8 Ca++ 0.5952310E-02 0.3709132E-02 0.2243178E-02 0.0000000E+00 9 Mg++ 0.6317967E+00 0.2035666E-06 0.6317964E+00 0.0000000E+00 10 Fe++ 0.5987837E-01 0.1984693E-04 0.5985852E-01 0.0000000E+00 11 Na+ 0.3751636E-03 0.3751636E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.9714E-16 Mass of aqueous solution: 0.991857E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 55.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.7477E-03 -3.126 0.3800 -0.420 0.6061 0.9872E-01 brucite 0.5542E-01 -1.256 3.233 0.510 5.156 1.365 greenalite 0.9516E-02 -2.022 3.537 0.549 5.642 1.140 lizardite 0.1921 -0.716 53.24 1.726 84.92 20.45 magnetite 0.9791E-02 -2.009 2.267 0.355 3.615 0.4359 troilite-low 0.4418E-03 -3.355 0.3883E-01 -1.411 0.6194E-01 0.8032E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4719E-01 0.4719E-01 1.0000 -1.326 lizardite 0.9528E+00 0.9528E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 62.695012 g Volume = 23.500914 cm3 Porosity: -1.2988% V(tot) - V(min): -.30131E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 55.4990000 g log = 1.7443 Original solution: 999.9993000 g Original solution / Rock added: 18.02 (Water/Rock Ratio), log = 1.2557 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.4380 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5161E-02 0.8073 0.3099E-01 0.3839E-01 CO2,gas 0.5753E-29 1.0836 0.4637E-28 0.4279E-28 CH4,gas 0.1317E-02 1.1249 0.1102E-01 0.9793E-02 H2,gas 0.9935E+00 1.0049 0.7426E+01 0.7390E+01 H2S,gas 0.2554E-09 0.9502 0.1805E-08 0.1900E-08 S2,gas 0.3093E-45 1.0000 0.2300E-44 0.2300E-44 CO,gas 0.1440E-31 1.0000 0.1071E-30 0.1071E-30 SO3,gas 0.2804E-78 1.0000 0.2085E-77 0.2085E-77 O2,gas 0.3548E-19 1.0000 0.2639E-18 0.2639E-18 SO2,gas 0.2904E-48 1.0000 0.2160E-47 0.2160E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.15 -29.33 -9.778 0.40020E+05 -28.334 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40355E+04 -1.958 4 H2,gas 9.42 9.29 -0.13 -0.074 0.17632E+03 0.871 5 H2S,gas -6.90 -16.65 -9.74 -4.872 0.13293E+05 -8.744 6 S2,gas -6.24 -51.87 -45.64 -7.021 0.62264E+05 -44.638 7 CO,gas 5.11 -26.86 -31.97 -9.837 0.43617E+05 -30.970 8 SO3,gas 24.88 -53.80 -78.68 -19.670 0.10734E+06 -77.681 9 O2,gas 66.26 -18.58 -84.84 -56.558 0.11574E+06 -83.836 10 SO2,gas 4.15 -44.52 -48.67 -12.977 0.66394E+05 -47.666 11 HCl,gas 7.30 -15.58 -22.89 -11.443 0.31222E+05 -22.885 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13519E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15603E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31251E+04 36 hedenbergite 19.24 15.60 -3.65 -0.365 0.49737E+04 42 fayalite 19.91 16.28 -3.63 -0.519 0.49521E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65711E+04 49 hematite 18.00 16.00 -2.00 -0.243 0.27338E+04 50 iron 24.46 21.93 -2.52 -0.531 0.34418E+04 59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53589E+04 62 monticellite 32.00 28.39 -3.60 -0.514 0.49130E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.782 0.42664E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.247 0.91579E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38203E+04 92 wollastonite 13.43 11.96 -1.47 -0.295 0.20113E+04 93 pseudo-wollastonite 14.17 11.96 -2.22 -0.443 0.30222E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39180E+04 101 jennite 29.46 25.94 -3.52 -0.453 0.47973E+04 102 portlandite 22.80 20.96 -1.84 -0.368 0.25129E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39316E+04 106 ferrous-oxide 13.53 12.64 -0.89 -0.223 0.12158E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 55.4990000 g New total amount of reactant added: 56.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4002E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 56.4990000 Water: Moles liquid = 0.5503E+02 kg liquid = 0.9914E+00 Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999 Stoichiometric ionic strength = .5614510E-02 Osmotic coef. = 0.9472 True ionic strength = .1112975E-01 Chg. balance for total moles = -.4002E-13 Max. difference allowed = 0.1892E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17650E-11 -11.7532 0.15632E-11 -11.8060 0.88568E+00 -0.0527 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19063E-03 -3.7198 0.16807E-03 -3.7745 0.88167E+00 -0.0547 4 SO4-- 0.95032E-30 -30.0221 0.61096E-30 -30.2140 0.64290E+00 -0.1919 5 HCO3- 0.49481E-24 -24.3056 0.43642E-24 -24.3601 0.88200E+00 -0.0545 6 HS- 0.16261E-04 -4.7888 0.14337E-04 -4.8435 0.88169E+00 -0.0547 7 H4SiO4 0.98757E-09 -9.0054 0.98757E-09 -9.0054 0.10000E+01 0.0000 8 Ca++ 0.35032E-02 -2.4555 0.22451E-02 -2.6488 0.64088E+00 -0.1932 9 Mg++ 0.10451E-06 -6.9808 0.66880E-07 -7.1747 0.63994E+00 -0.1939 10 Fe++ 0.16849E-10 -10.7734 0.10786E-10 -10.9672 0.64015E+00 -0.1937 11 Na+ 0.38097E-03 -3.4191 0.33581E-03 -3.4739 0.88147E+00 -0.0548 12 HSiO3- 0.10345E-06 -6.9853 0.91205E-07 -7.0400 0.88167E+00 -0.0547 13 Ca(HSiO3)+ 0.23706E-08 -8.6251 0.20909E-08 -8.6797 0.88203E+00 -0.0545 14 Mg(HSiO3)+ 0.12558E-12 -12.9011 0.11076E-12 -12.9556 0.88203E+00 -0.0545 15 NaHSiO3,aq 0.20700E-08 -8.6840 0.20700E-08 -8.6840 0.10000E+01 0.0000 16 CH4,aq 0.13183E-04 -4.8800 0.13166E-04 -4.8805 0.99870E+00 -0.0006 17 C2H6,aq 0.19169E-19 -19.7174 0.19145E-19 -19.7180 0.99870E+00 -0.0006 26 CaCl+ 0.21781E-06 -6.6619 0.19211E-06 -6.7164 0.88203E+00 -0.0545 27 CaCl2,aq 0.14319E-10 -10.8441 0.14319E-10 -10.8441 0.10000E+01 0.0000 28 CaOH+ 0.23851E-03 -3.6225 0.21037E-03 -3.6770 0.88203E+00 -0.0545 30 HCl,aq 0.51531E-16 -16.2879 0.51531E-16 -16.2879 0.10000E+01 0.0000 35 FeCl+ 0.14180E-14 -14.8483 0.12507E-14 -14.9028 0.88203E+00 -0.0545 38 FeO,aq 0.17422E-07 -7.7589 0.17422E-07 -7.7589 0.10000E+01 0.0000 39 FeOH+ 0.38057E-08 -8.4196 0.33567E-08 -8.4741 0.88203E+00 -0.0545 40 HFeO2- 0.20083E-04 -4.6972 0.17707E-04 -4.7519 0.88167E+00 -0.0547 41 FeO+ 0.63239E-18 -18.1990 0.55779E-18 -18.2535 0.88203E+00 -0.0545 43 FeO2- 0.27451E-10 -10.5614 0.24202E-10 -10.6161 0.88167E+00 -0.0547 44 HFeO2,aq 0.15116E-12 -12.8206 0.15116E-12 -12.8206 0.10000E+01 0.0000 45 H2,aq 0.58404E-02 -2.2336 0.58328E-02 -2.2341 0.99870E+00 -0.0006 48 MgCl+ 0.93184E-11 -11.0307 0.82191E-11 -11.0852 0.88203E+00 -0.0545 49 MgOH+ 0.10059E-06 -6.9974 0.88723E-07 -7.0520 0.88203E+00 -0.0545 50 NaCl,aq 0.94061E-08 -8.0266 0.94061E-08 -8.0266 0.10000E+01 0.0000 51 NaOH,aq 0.13471E-05 -5.8706 0.13471E-05 -5.8706 0.10000E+01 0.0000 53 OH- 0.73994E-02 -2.1308 0.65228E-02 -2.1856 0.88154E+00 -0.0548 56 H2S,aq 0.21714E-09 -9.6633 0.21686E-09 -9.6638 0.99870E+00 -0.0006 Charge balance for all species = -.4304E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1765026E-11 -.9159817E-02 -.9229708E+01 0.0000 2 H2O 0.1000000E+01 0.5552178E+02 0.9999340E+06 0.0000 3 Cl- 0.1906281E-03 0.1908554E-03 0.6764315E+01 8.0315 4 SO4-- 0.9503151E-30 -.1473290E-02 -.1414831E+03 -6.6020 5 HCO3- 0.4948074E-24 0.1318339E-04 0.8041661E+00 -12.5541 6 HS- 0.1626124E-04 0.1489551E-02 0.4924729E+02 6.9624 7 H4SiO4 0.9875668E-09 0.1088746E-06 0.1046130E-01 -9.0054 8 Ca++ 0.3503210E-02 0.3741940E-02 0.1499234E+03 20.9632 9 Mg++ 0.1045095E-06 0.2051094E-06 0.4985087E-02 16.4372 10 Fe++ 0.1684871E-10 0.2010469E-04 0.1122441E+01 12.6448 11 Na+ 0.3809690E-03 0.3823276E-03 0.8786932E+01 8.3321 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1418894E+01 -.9081036E-02 -.1409813E+01 0.0000000E+00 2 H2O 0.5539175E+02 0.5504425E+02 0.3475010E+00 0.0000000E+00 3 Cl- 0.1892139E-03 0.1892139E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1210897E-02 -.1460618E-02 0.2671516E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7451491E-03 0.1476740E-02 -.2221889E-02 0.0000000E+00 7 H4SiO4 0.4128339E+00 0.1079381E-06 0.4128338E+00 0.0000000E+00 8 Ca++ 0.6059300E-02 0.3709757E-02 0.2349543E-02 0.0000000E+00 9 Mg++ 0.6431806E+00 0.2033453E-06 0.6431804E+00 0.0000000E+00 10 Fe++ 0.6095728E-01 0.1993177E-04 0.6093734E-01 0.0000000E+00 11 Na+ 0.3790392E-03 0.3790392E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1804E-15 Mass of aqueous solution: 0.991704E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 56.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.7832E-03 -3.106 0.3980 -0.400 0.6235 0.1034 brucite 0.5667E-01 -1.247 3.305 0.519 5.178 1.396 greenalite 0.9738E-02 -2.012 3.620 0.559 5.671 1.167 lizardite 0.1955 -0.709 54.18 1.734 84.87 20.81 magnetite 0.9903E-02 -2.004 2.293 0.360 3.592 0.4409 troilite-low 0.4496E-03 -3.347 0.3952E-01 -1.403 0.6192E-01 0.8175E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4744E-01 0.4744E-01 1.0000 -1.324 lizardite 0.9526E+00 0.9526E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 63.831012 g Volume = 23.927680 cm3 Porosity: -1.3902% V(tot) - V(min): -.32808E+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: 56.4990000 g log = 1.7520 Original solution: 999.9993000 g Original solution / Rock added: 17.70 (Water/Rock Ratio), log = 1.2480 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.5207 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5117E-02 0.8053 0.3099E-01 0.3848E-01 CO2,gas 0.5435E-29 1.0851 0.4436E-28 0.4088E-28 CH4,gas 0.1300E-02 1.1267 0.1102E-01 0.9779E-02 H2,gas 0.9936E+00 1.0050 0.7509E+01 0.7472E+01 H2S,gas 0.2518E-09 0.9496 0.1798E-08 0.1894E-08 S2,gas 0.2969E-45 1.0000 0.2233E-44 0.2233E-44 CO,gas 0.1377E-31 1.0000 0.1036E-30 0.1036E-30 SO3,gas 0.2642E-78 1.0000 0.1987E-77 0.1987E-77 O2,gas 0.3432E-19 1.0000 0.2581E-18 0.2581E-18 SO2,gas 0.2767E-48 1.0000 0.2081E-47 0.2081E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.17 -29.35 -9.784 0.40046E+05 -28.353 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40354E+04 -1.958 4 H2,gas 9.42 9.29 -0.12 -0.071 0.16971E+03 0.876 5 H2S,gas -6.90 -16.65 -9.75 -4.873 0.13295E+05 -8.745 6 S2,gas -6.24 -51.89 -45.65 -7.023 0.62281E+05 -44.651 7 CO,gas 5.11 -26.87 -31.98 -9.841 0.43636E+05 -30.985 8 SO3,gas 24.88 -53.83 -78.70 -19.675 0.10737E+06 -77.702 9 O2,gas 66.26 -18.59 -84.85 -56.564 0.11575E+06 -83.846 10 SO2,gas 4.15 -44.53 -48.68 -12.982 0.66416E+05 -47.682 11 HCl,gas 7.30 -15.58 -22.88 -11.442 0.31219E+05 -22.883 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13523E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15609E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31245E+04 36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49710E+04 42 fayalite 19.91 16.28 -3.63 -0.518 0.49478E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65712E+04 49 hematite 18.00 16.00 -2.01 -0.243 0.27360E+04 50 iron 24.46 21.94 -2.52 -0.530 0.34330E+04 59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53611E+04 62 monticellite 32.00 28.39 -3.60 -0.514 0.49123E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.64 -3.13 -0.781 0.42642E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.247 0.91688E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38196E+04 92 wollastonite 13.43 11.96 -1.47 -0.295 0.20106E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.443 0.30215E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39191E+04 101 jennite 29.46 25.94 -3.52 -0.453 0.47960E+04 102 portlandite 22.80 20.96 -1.84 -0.368 0.25120E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39310E+04 106 ferrous-oxide 13.53 12.64 -0.89 -0.222 0.12136E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 56.4990000 g New total amount of reactant added: 57.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4044E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 57.4990000 Water: Moles liquid = 0.5502E+02 kg liquid = 0.9912E+00 Moles total = 0.5539E+02 kg total = 0.9979E+00 Activity = 0.9999 Stoichiometric ionic strength = .5595440E-02 Osmotic coef. = 0.9473 True ionic strength = .1113678E-01 Chg. balance for total moles = -.4044E-13 Max. difference allowed = 0.1901E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17639E-11 -11.7535 0.15622E-11 -11.8063 0.88566E+00 -0.0527 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19157E-03 -3.7177 0.16890E-03 -3.7724 0.88164E+00 -0.0547 4 SO4-- 0.90776E-30 -30.0420 0.58354E-30 -30.2339 0.64283E+00 -0.1919 5 HCO3- 0.47410E-24 -24.3241 0.41814E-24 -24.3787 0.88197E+00 -0.0545 6 HS- 0.16213E-04 -4.7901 0.14295E-04 -4.8448 0.88167E+00 -0.0547 7 H4SiO4 0.98731E-09 -9.0055 0.98731E-09 -9.0055 0.10000E+01 0.0000 8 Ca++ 0.35042E-02 -2.4554 0.22455E-02 -2.6487 0.64081E+00 -0.1933 9 Mg++ 0.10438E-06 -6.9814 0.66792E-07 -7.1753 0.63986E+00 -0.1939 10 Fe++ 0.16890E-10 -10.7724 0.10811E-10 -10.9661 0.64007E+00 -0.1938 11 Na+ 0.38492E-03 -3.4146 0.33929E-03 -3.4694 0.88144E+00 -0.0548 12 HSiO3- 0.10349E-06 -6.9851 0.91241E-07 -7.0398 0.88164E+00 -0.0547 13 Ca(HSiO3)+ 0.23720E-08 -8.6249 0.20921E-08 -8.6794 0.88200E+00 -0.0545 14 Mg(HSiO3)+ 0.12546E-12 -12.9015 0.11066E-12 -12.9560 0.88200E+00 -0.0545 15 NaHSiO3,aq 0.20923E-08 -8.6794 0.20923E-08 -8.6794 0.10000E+01 0.0000 16 CH4,aq 0.13185E-04 -4.8799 0.13168E-04 -4.8805 0.99871E+00 -0.0006 17 C2H6,aq 0.18968E-19 -19.7220 0.18943E-19 -19.7226 0.99871E+00 -0.0006 26 CaCl+ 0.21892E-06 -6.6597 0.19309E-06 -6.7142 0.88200E+00 -0.0545 27 CaCl2,aq 0.14462E-10 -10.8398 0.14462E-10 -10.8398 0.10000E+01 0.0000 28 CaOH+ 0.23871E-03 -3.6221 0.21054E-03 -3.6767 0.88200E+00 -0.0545 30 HCl,aq 0.51750E-16 -16.2861 0.51750E-16 -16.2861 0.10000E+01 0.0000 35 FeCl+ 0.14283E-14 -14.8452 0.12598E-14 -14.8997 0.88200E+00 -0.0545 38 FeO,aq 0.17486E-07 -7.7573 0.17486E-07 -7.7573 0.10000E+01 0.0000 39 FeOH+ 0.38172E-08 -8.4183 0.33667E-08 -8.4728 0.88200E+00 -0.0545 40 HFeO2- 0.20170E-04 -4.6953 0.17783E-04 -4.7500 0.88164E+00 -0.0547 41 FeO+ 0.63085E-18 -18.2001 0.55641E-18 -18.2546 0.88200E+00 -0.0545 43 FeO2- 0.27420E-10 -10.5619 0.24174E-10 -10.6166 0.88164E+00 -0.0547 44 HFeO2,aq 0.15089E-12 -12.8213 0.15089E-12 -12.8213 0.10000E+01 0.0000 45 H2,aq 0.59044E-02 -2.2288 0.58968E-02 -2.2294 0.99871E+00 -0.0006 48 MgCl+ 0.93522E-11 -11.0291 0.82486E-11 -11.0836 0.88200E+00 -0.0545 49 MgOH+ 0.10053E-06 -6.9977 0.88665E-07 -7.0522 0.88200E+00 -0.0545 50 NaCl,aq 0.95501E-08 -8.0200 0.95501E-08 -8.0200 0.10000E+01 0.0000 51 NaOH,aq 0.13619E-05 -5.8659 0.13619E-05 -5.8659 0.10000E+01 0.0000 53 OH- 0.74044E-02 -2.1305 0.65271E-02 -2.1853 0.88151E+00 -0.0548 56 H2S,aq 0.21635E-09 -9.6648 0.21607E-09 -9.6654 0.99871E+00 -0.0006 Charge balance for all species = -.4352E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1763915E-11 -.9181381E-02 -.9251432E+01 0.0000 2 H2O 0.1000000E+01 0.5552185E+02 0.9999349E+06 0.0000 3 Cl- 0.1915713E-03 0.1917998E-03 0.6797786E+01 8.0339 4 SO4-- 0.9077645E-30 -.1489288E-02 -.1430193E+03 -6.6214 5 HCO3- 0.4740972E-24 0.1318543E-04 0.8042902E+00 -12.5724 6 HS- 0.1621340E-04 0.1505501E-02 0.4977462E+02 6.9614 7 H4SiO4 0.9873080E-09 0.1089422E-06 0.1046780E-01 -9.0055 8 Ca++ 0.3504168E-02 0.3743101E-02 0.1499698E+03 20.9638 9 Mg++ 0.1043847E-06 0.2049216E-06 0.4980520E-02 16.4372 10 Fe++ 0.1688982E-10 0.2019174E-04 0.1127301E+01 12.6464 11 Na+ 0.3849230E-03 0.3862966E-03 0.8878147E+01 8.3368 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1444008E+01 -.9101005E-02 -.1434907E+01 0.0000000E+00 2 H2O 0.5538970E+02 0.5503580E+02 0.3538993E+00 0.0000000E+00 3 Cl- 0.1901208E-03 0.1901208E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1231878E-02 -.1476250E-02 0.2708128E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7583378E-03 0.1492322E-02 -.2250660E-02 0.0000000E+00 7 H4SiO4 0.4201408E+00 0.1079885E-06 0.4201407E+00 0.0000000E+00 8 Ca++ 0.6166290E-02 0.3710333E-02 0.2455957E-02 0.0000000E+00 9 Mg++ 0.6545645E+00 0.2031277E-06 0.6545643E+00 0.0000000E+00 10 Fe++ 0.6203619E-01 0.2001498E-04 0.6201617E-01 0.0000000E+00 11 Na+ 0.3829149E-03 0.3829149E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.9714E-16 Mass of aqueous solution: 0.991551E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 57.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.8187E-03 -3.087 0.4160 -0.381 0.6404 0.1081 brucite 0.5792E-01 -1.237 3.378 0.529 5.200 1.427 greenalite 0.9960E-02 -2.002 3.702 0.568 5.699 1.193 lizardite 0.1989 -0.701 55.11 1.741 84.83 21.17 magnetite 0.1001E-01 -1.999 2.318 0.365 3.568 0.4458 troilite-low 0.4575E-03 -3.340 0.4021E-01 -1.396 0.6190E-01 0.8317E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4769E-01 0.4769E-01 1.0000 -1.322 lizardite 0.9523E+00 0.9523E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 64.967047 g Volume = 24.354483 cm3 Porosity: -1.4787% V(tot) - V(min): -.35488E+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: 57.4990000 g log = 1.7597 Original solution: 999.9993000 g Original solution / Rock added: 17.39 (Water/Rock Ratio), log = 1.2403 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.6022 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5075E-02 0.8033 0.3099E-01 0.3858E-01 CO2,gas 0.5142E-29 1.0865 0.4247E-28 0.3909E-28 CH4,gas 0.1284E-02 1.1285 0.1102E-01 0.9765E-02 H2,gas 0.9936E+00 1.0050 0.7592E+01 0.7554E+01 H2S,gas 0.2483E-09 0.9491 0.1792E-08 0.1888E-08 S2,gas 0.2853E-45 1.0000 0.2169E-44 0.2169E-44 CO,gas 0.1319E-31 1.0000 0.1003E-30 0.1003E-30 SO3,gas 0.2493E-78 1.0000 0.1895E-77 0.1895E-77 O2,gas 0.3322E-19 1.0000 0.2525E-18 0.2525E-18 SO2,gas 0.2640E-48 1.0000 0.2007E-47 0.2007E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.18 -29.37 -9.791 0.40072E+05 -28.372 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40354E+04 -1.958 4 H2,gas 9.42 9.30 -0.12 -0.068 0.16325E+03 0.880 5 H2S,gas -6.90 -16.65 -9.75 -4.873 0.13297E+05 -8.747 6 S2,gas -6.24 -51.90 -45.66 -7.025 0.62298E+05 -44.664 7 CO,gas 5.11 -26.89 -32.00 -9.846 0.43656E+05 -30.999 8 SO3,gas 24.88 -53.85 -78.72 -19.681 0.10740E+06 -77.722 9 O2,gas 66.26 -18.60 -84.86 -56.570 0.11577E+06 -83.856 10 SO2,gas 4.15 -44.55 -48.70 -12.986 0.66437E+05 -47.698 11 HCl,gas 7.30 -15.58 -22.88 -11.441 0.31217E+05 -22.881 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13526E+04 27 chlorite-Al-free 63.75 62.60 -1.14 -0.048 0.15616E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31240E+04 36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49682E+04 42 fayalite 19.91 16.29 -3.62 -0.518 0.49437E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65714E+04 49 hematite 18.00 15.99 -2.01 -0.243 0.27382E+04 50 iron 24.46 21.95 -2.51 -0.528 0.34244E+04 59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53632E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49116E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.781 0.42620E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.247 0.91795E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38189E+04 92 wollastonite 13.43 11.96 -1.47 -0.295 0.20098E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.443 0.30208E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39202E+04 101 jennite 29.46 25.94 -3.51 -0.453 0.47947E+04 102 portlandite 22.80 20.96 -1.84 -0.368 0.25111E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39305E+04 106 ferrous-oxide 13.53 12.65 -0.89 -0.222 0.12115E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 57.4990000 g New total amount of reactant added: 58.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4042E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 58.4990000 Water: Moles liquid = 0.5501E+02 kg liquid = 0.9911E+00 Moles total = 0.5539E+02 kg total = 0.9978E+00 Activity = 0.9999 Stoichiometric ionic strength = .5576576E-02 Osmotic coef. = 0.9474 True ionic strength = .1114368E-01 Chg. balance for total moles = -.4042E-13 Max. difference allowed = 0.1910E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17628E-11 -11.7538 0.15612E-11 -11.8065 0.88563E+00 -0.0527 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19251E-03 -3.7155 0.16972E-03 -3.7703 0.88161E+00 -0.0547 4 SO4-- 0.86804E-30 -30.0615 0.55794E-30 -30.2534 0.64276E+00 -0.1920 5 HCO3- 0.45471E-24 -24.3423 0.40103E-24 -24.3968 0.88195E+00 -0.0546 6 HS- 0.16167E-04 -4.7914 0.14253E-04 -4.8461 0.88164E+00 -0.0547 7 H4SiO4 0.98705E-09 -9.0057 0.98705E-09 -9.0057 0.10000E+01 0.0000 8 Ca++ 0.35051E-02 -2.4553 0.22458E-02 -2.6486 0.64073E+00 -0.1933 9 Mg++ 0.10426E-06 -6.9819 0.66706E-07 -7.1758 0.63979E+00 -0.1940 10 Fe++ 0.16930E-10 -10.7713 0.10835E-10 -10.9652 0.64000E+00 -0.1938 11 Na+ 0.38888E-03 -3.4102 0.34276E-03 -3.4650 0.88142E+00 -0.0548 12 HSiO3- 0.10353E-06 -6.9849 0.91277E-07 -7.0396 0.88161E+00 -0.0547 13 Ca(HSiO3)+ 0.23733E-08 -8.6246 0.20932E-08 -8.6792 0.88197E+00 -0.0545 14 Mg(HSiO3)+ 0.12536E-12 -12.9019 0.11056E-12 -12.9564 0.88197E+00 -0.0545 15 NaHSiO3,aq 0.21145E-08 -8.6748 0.21145E-08 -8.6748 0.10000E+01 0.0000 16 CH4,aq 0.13187E-04 -4.8798 0.13170E-04 -4.8804 0.99871E+00 -0.0006 17 C2H6,aq 0.18773E-19 -19.7265 0.18748E-19 -19.7270 0.99871E+00 -0.0006 26 CaCl+ 0.22003E-06 -6.6575 0.19406E-06 -6.7121 0.88197E+00 -0.0545 27 CaCl2,aq 0.14606E-10 -10.8355 0.14606E-10 -10.8355 0.10000E+01 0.0000 28 CaOH+ 0.23891E-03 -3.6218 0.21071E-03 -3.6763 0.88197E+00 -0.0545 30 HCl,aq 0.51970E-16 -16.2843 0.51970E-16 -16.2843 0.10000E+01 0.0000 35 FeCl+ 0.14386E-14 -14.8421 0.12688E-14 -14.8966 0.88197E+00 -0.0545 38 FeO,aq 0.17548E-07 -7.7558 0.17548E-07 -7.7558 0.10000E+01 0.0000 39 FeOH+ 0.38284E-08 -8.4170 0.33765E-08 -8.4715 0.88197E+00 -0.0545 40 HFeO2- 0.20256E-04 -4.6935 0.17858E-04 -4.7482 0.88161E+00 -0.0547 41 FeO+ 0.62934E-18 -18.2011 0.55506E-18 -18.2557 0.88197E+00 -0.0545 43 FeO2- 0.27390E-10 -10.5624 0.24147E-10 -10.6171 0.88161E+00 -0.0547 44 HFeO2,aq 0.15062E-12 -12.8221 0.15062E-12 -12.8221 0.10000E+01 0.0000 45 H2,aq 0.59676E-02 -2.2242 0.59599E-02 -2.2248 0.99871E+00 -0.0006 48 MgCl+ 0.93861E-11 -11.0275 0.82783E-11 -11.0821 0.88197E+00 -0.0545 49 MgOH+ 0.10047E-06 -6.9980 0.88608E-07 -7.0525 0.88197E+00 -0.0545 50 NaCl,aq 0.96952E-08 -8.0134 0.96952E-08 -8.0134 0.10000E+01 0.0000 51 NaOH,aq 0.13767E-05 -5.8612 0.13767E-05 -5.8612 0.10000E+01 0.0000 53 OH- 0.74095E-02 -2.1302 0.65313E-02 -2.1850 0.88148E+00 -0.0548 56 H2S,aq 0.21558E-09 -9.6664 0.21530E-09 -9.6669 0.99871E+00 -0.0006 Charge balance for all species = -.4315E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1762824E-11 -.9202649E-02 -.9272859E+01 0.0000 2 H2O 0.1000000E+01 0.5552192E+02 0.9999357E+06 0.0000 3 Cl- 0.1925148E-03 0.1927446E-03 0.6831267E+01 8.0363 4 SO4-- 0.8680423E-30 -.1505086E-02 -.1445364E+03 -6.6403 5 HCO3- 0.4547052E-24 0.1318747E-04 0.8044144E+00 -12.5903 6 HS- 0.1616686E-04 0.1521253E-02 0.5029538E+02 6.9605 7 H4SiO4 0.9870539E-09 0.1090091E-06 0.1047422E-01 -9.0057 8 Ca++ 0.3505086E-02 0.3744216E-02 0.1500144E+03 20.9645 9 Mg++ 0.1042621E-06 0.2047372E-06 0.4976037E-02 16.4372 10 Fe++ 0.1692996E-10 0.2027723E-04 0.1132073E+01 12.6479 11 Na+ 0.3888783E-03 0.3902668E-03 0.8969390E+01 8.3415 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1469122E+01 -.9120676E-02 -.1460001E+01 0.0000000E+00 2 H2O 0.5538765E+02 0.5502735E+02 0.3603000E+00 0.0000000E+00 3 Cl- 0.1910277E-03 0.1910277E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1252859E-02 -.1491680E-02 0.2744538E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7715265E-03 0.1507703E-02 -.2279229E-02 0.0000000E+00 7 H4SiO4 0.4274478E+00 0.1080381E-06 0.4274476E+00 0.0000000E+00 8 Ca++ 0.6273280E-02 0.3710864E-02 0.2562416E-02 0.0000000E+00 9 Mg++ 0.6659484E+00 0.2029135E-06 0.6659482E+00 0.0000000E+00 10 Fe++ 0.6311509E-01 0.2009660E-04 0.6309500E-01 0.0000000E+00 11 Na+ 0.3867905E-03 0.3867905E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.991398E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 58.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.8541E-03 -3.068 0.4341 -0.362 0.6566 0.1128 brucite 0.5917E-01 -1.228 3.451 0.538 5.221 1.458 greenalite 0.1018E-01 -1.992 3.785 0.578 5.726 1.220 lizardite 0.2023 -0.694 56.05 1.749 84.79 21.53 magnetite 0.1012E-01 -1.995 2.344 0.370 3.546 0.4507 troilite-low 0.4653E-03 -3.332 0.4090E-01 -1.388 0.6188E-01 0.8460E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4793E-01 0.4793E-01 1.0000 -1.319 lizardite 0.9521E+00 0.9521E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 66.103116 g Volume = 24.781322 cm3 Porosity: -1.5645% V(tot) - V(min): -.38172E+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: 58.4990000 g log = 1.7671 Original solution: 999.9993000 g Original solution / Rock added: 17.09 (Water/Rock Ratio), log = 1.2329 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.6828 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.5034E-02 0.8013 0.3099E-01 0.3867E-01 CO2,gas 0.4870E-29 1.0879 0.4070E-28 0.3741E-28 CH4,gas 0.1269E-02 1.1302 0.1102E-01 0.9751E-02 H2,gas 0.9937E+00 1.0051 0.7673E+01 0.7634E+01 H2S,gas 0.2450E-09 0.9486 0.1785E-08 0.1882E-08 S2,gas 0.2744E-45 1.0000 0.2108E-44 0.2108E-44 CO,gas 0.1264E-31 1.0000 0.9712E-31 0.9712E-31 SO3,gas 0.2355E-78 1.0000 0.1810E-77 0.1810E-77 O2,gas 0.3218E-19 1.0000 0.2472E-18 0.2472E-18 SO2,gas 0.2521E-48 1.0000 0.1937E-47 0.1937E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.20 -29.39 -9.797 0.40097E+05 -28.390 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40353E+04 -1.958 4 H2,gas 9.42 9.30 -0.12 -0.066 0.15694E+03 0.885 5 H2S,gas -6.90 -16.65 -9.75 -4.874 0.13299E+05 -8.748 6 S2,gas -6.24 -51.91 -45.68 -7.027 0.62315E+05 -44.676 7 CO,gas 5.11 -26.90 -32.01 -9.850 0.43674E+05 -31.013 8 SO3,gas 24.88 -53.87 -78.74 -19.686 0.10743E+06 -77.742 9 O2,gas 66.26 -18.61 -84.86 -56.577 0.11578E+06 -83.865 10 SO2,gas 4.15 -44.56 -48.71 -12.990 0.66458E+05 -47.713 11 HCl,gas 7.30 -15.58 -22.88 -11.440 0.31214E+05 -22.879 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13529E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15622E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31234E+04 36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49656E+04 42 fayalite 19.91 16.29 -3.62 -0.517 0.49396E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65715E+04 49 hematite 18.00 15.99 -2.01 -0.243 0.27403E+04 50 iron 24.46 21.95 -2.50 -0.527 0.34160E+04 59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53653E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49109E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.781 0.42599E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.248 0.91900E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38182E+04 92 wollastonite 13.43 11.96 -1.47 -0.295 0.20091E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.443 0.30201E+04 94 akaganeite 10.87 8.00 -2.87 -0.621 0.39213E+04 101 jennite 29.46 25.94 -3.51 -0.453 0.47934E+04 102 portlandite 22.80 20.96 -1.84 -0.368 0.25103E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39299E+04 106 ferrous-oxide 13.53 12.65 -0.89 -0.222 0.12094E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 58.4990000 g New total amount of reactant added: 59.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4040E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 59.4990000 Water: Moles liquid = 0.5501E+02 kg liquid = 0.9909E+00 Moles total = 0.5539E+02 kg total = 0.9978E+00 Activity = 0.9999 Stoichiometric ionic strength = .5557914E-02 Osmotic coef. = 0.9475 True ionic strength = .1115046E-01 Chg. balance for total moles = -.4040E-13 Max. difference allowed = 0.1919E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17618E-11 -11.7541 0.15602E-11 -11.8068 0.88561E+00 -0.0528 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19346E-03 -3.7134 0.17055E-03 -3.7681 0.88159E+00 -0.0547 4 SO4-- 0.83091E-30 -30.0804 0.53401E-30 -30.2724 0.64269E+00 -0.1920 5 HCO3- 0.43652E-24 -24.3600 0.38498E-24 -24.4146 0.88192E+00 -0.0546 6 HS- 0.16122E-04 -4.7926 0.14213E-04 -4.8473 0.88161E+00 -0.0547 7 H4SiO4 0.98680E-09 -9.0058 0.98680E-09 -9.0058 0.10000E+01 0.0000 8 Ca++ 0.35060E-02 -2.4552 0.22461E-02 -2.6486 0.64066E+00 -0.1934 9 Mg++ 0.10414E-06 -6.9824 0.66621E-07 -7.1764 0.63972E+00 -0.1940 10 Fe++ 0.16969E-10 -10.7703 0.10859E-10 -10.9642 0.63993E+00 -0.1939 11 Na+ 0.39283E-03 -3.4058 0.34624E-03 -3.4606 0.88139E+00 -0.0548 12 HSiO3- 0.10358E-06 -6.9847 0.91312E-07 -7.0395 0.88159E+00 -0.0547 13 Ca(HSiO3)+ 0.23746E-08 -8.6244 0.20943E-08 -8.6790 0.88195E+00 -0.0546 14 Mg(HSiO3)+ 0.12525E-12 -12.9022 0.11046E-12 -12.9568 0.88195E+00 -0.0546 15 NaHSiO3,aq 0.21368E-08 -8.6702 0.21368E-08 -8.6702 0.10000E+01 0.0000 16 CH4,aq 0.13190E-04 -4.8798 0.13173E-04 -4.8803 0.99871E+00 -0.0006 17 C2H6,aq 0.18584E-19 -19.7309 0.18560E-19 -19.7314 0.99871E+00 -0.0006 26 CaCl+ 0.22114E-06 -6.6553 0.19503E-06 -6.7099 0.88195E+00 -0.0546 27 CaCl2,aq 0.14751E-10 -10.8312 0.14751E-10 -10.8312 0.10000E+01 0.0000 28 CaOH+ 0.23910E-03 -3.6214 0.21087E-03 -3.6760 0.88195E+00 -0.0546 30 HCl,aq 0.52190E-16 -16.2824 0.52190E-16 -16.2824 0.10000E+01 0.0000 35 FeCl+ 0.14488E-14 -14.8390 0.12778E-14 -14.8935 0.88195E+00 -0.0546 38 FeO,aq 0.17609E-07 -7.7543 0.17609E-07 -7.7543 0.10000E+01 0.0000 39 FeOH+ 0.38394E-08 -8.4157 0.33861E-08 -8.4703 0.88195E+00 -0.0546 40 HFeO2- 0.20340E-04 -4.6917 0.17931E-04 -4.7464 0.88159E+00 -0.0547 41 FeO+ 0.62787E-18 -18.2021 0.55375E-18 -18.2567 0.88195E+00 -0.0546 43 FeO2- 0.27360E-10 -10.5629 0.24120E-10 -10.6176 0.88159E+00 -0.0547 44 HFeO2,aq 0.15036E-12 -12.8229 0.15036E-12 -12.8229 0.10000E+01 0.0000 45 H2,aq 0.60300E-02 -2.2197 0.60222E-02 -2.2202 0.99871E+00 -0.0006 48 MgCl+ 0.94202E-11 -11.0259 0.83081E-11 -11.0805 0.88195E+00 -0.0546 49 MgOH+ 0.10040E-06 -6.9982 0.88552E-07 -7.0528 0.88195E+00 -0.0546 50 NaCl,aq 0.98412E-08 -8.0070 0.98412E-08 -8.0070 0.10000E+01 0.0000 51 NaOH,aq 0.13916E-05 -5.8565 0.13916E-05 -5.8565 0.10000E+01 0.0000 53 OH- 0.74144E-02 -2.1299 0.65354E-02 -2.1847 0.88146E+00 -0.0548 56 H2S,aq 0.21483E-09 -9.6679 0.21456E-09 -9.6685 0.99871E+00 -0.0006 Charge balance for all species = -.4333E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1761753E-11 -.9223631E-02 -.9293997E+01 0.0000 2 H2O 0.1000000E+01 0.5552199E+02 0.9999366E+06 0.0000 3 Cl- 0.1934586E-03 0.1936896E-03 0.6864759E+01 8.0387 4 SO4-- 0.8309080E-30 -.1520689E-02 -.1460348E+03 -6.6588 5 HCO3- 0.4365231E-24 0.1318951E-04 0.8045387E+00 -12.6077 6 HS- 0.1612157E-04 0.1536811E-02 0.5080973E+02 6.9595 7 H4SiO4 0.9868044E-09 0.1090752E-06 0.1048057E-01 -9.0058 8 Ca++ 0.3505963E-02 0.3745286E-02 0.1500573E+03 20.9651 9 Mg++ 0.1041418E-06 0.2045562E-06 0.4971635E-02 16.4372 10 Fe++ 0.1696917E-10 0.2036120E-04 0.1136761E+01 12.6494 11 Na+ 0.3928347E-03 0.3942383E-03 0.9060662E+01 8.3462 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1494236E+01 -.9140054E-02 -.1485096E+01 0.0000000E+00 2 H2O 0.5538560E+02 0.5501890E+02 0.3667033E+00 0.0000000E+00 3 Cl- 0.1919346E-03 0.1919346E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1273839E-02 -.1506910E-02 0.2780750E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7847152E-03 0.1522886E-02 -.2307601E-02 0.0000000E+00 7 H4SiO4 0.4347547E+00 0.1080869E-06 0.4347546E+00 0.0000000E+00 8 Ca++ 0.6380270E-02 0.3711350E-02 0.2668920E-02 0.0000000E+00 9 Mg++ 0.6773324E+00 0.2027027E-06 0.6773322E+00 0.0000000E+00 10 Fe++ 0.6419400E-01 0.2017670E-04 0.6417383E-01 0.0000000E+00 11 Na+ 0.3906661E-03 0.3906661E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.991245E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 59.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.8896E-03 -3.051 0.4521 -0.345 0.6724 0.1175 brucite 0.6043E-01 -1.219 3.525 0.547 5.242 1.488 greenalite 0.1041E-01 -1.983 3.869 0.588 5.754 1.247 lizardite 0.2056 -0.687 56.98 1.756 84.75 21.89 magnetite 0.1023E-01 -1.990 2.369 0.375 3.523 0.4556 troilite-low 0.4731E-03 -3.325 0.4159E-01 -1.381 0.6186E-01 0.8602E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4817E-01 0.4817E-01 1.0000 -1.317 lizardite 0.9518E+00 0.9518E+00 1.0000 -0.021 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 67.239218 g Volume = 25.208196 cm3 Porosity: -1.6476% V(tot) - V(min): -.40860E+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: 59.4990000 g log = 1.7745 Original solution: 999.9993000 g Original solution / Rock added: 16.81 (Water/Rock Ratio), log = 1.2255 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.7623 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4994E-02 0.7994 0.3099E-01 0.3877E-01 CO2,gas 0.4618E-29 1.0894 0.3905E-28 0.3585E-28 CH4,gas 0.1254E-02 1.1320 0.1102E-01 0.9737E-02 H2,gas 0.9938E+00 1.0051 0.7753E+01 0.7714E+01 H2S,gas 0.2418E-09 0.9481 0.1779E-08 0.1877E-08 S2,gas 0.2642E-45 1.0000 0.2051E-44 0.2051E-44 CO,gas 0.1213E-31 1.0000 0.9415E-31 0.9415E-31 SO3,gas 0.2229E-78 1.0000 0.1730E-77 0.1730E-77 O2,gas 0.3119E-19 1.0000 0.2421E-18 0.2421E-18 SO2,gas 0.2410E-48 1.0000 0.1871E-47 0.1871E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.22 -29.41 -9.803 0.40121E+05 -28.408 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40352E+04 -1.958 4 H2,gas 9.42 9.31 -0.11 -0.063 0.15077E+03 0.889 5 H2S,gas -6.90 -16.65 -9.75 -4.875 0.13302E+05 -8.750 6 S2,gas -6.24 -51.92 -45.69 -7.029 0.62332E+05 -44.688 7 CO,gas 5.11 -26.91 -32.03 -9.854 0.43693E+05 -31.026 8 SO3,gas 24.88 -53.89 -78.76 -19.690 0.10745E+06 -77.762 9 O2,gas 66.26 -18.62 -84.87 -56.583 0.11579E+06 -83.874 10 SO2,gas 4.15 -44.58 -48.73 -12.994 0.66479E+05 -47.728 11 HCl,gas 7.30 -15.57 -22.88 -11.439 0.31212E+05 -22.878 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13532E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15628E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31229E+04 36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49630E+04 42 fayalite 19.91 16.29 -3.62 -0.517 0.49357E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65717E+04 49 hematite 18.00 15.99 -2.01 -0.244 0.27423E+04 50 iron 24.46 21.96 -2.50 -0.526 0.34077E+04 59 magnesioferrite 36.36 32.43 -3.93 -0.321 0.53674E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49102E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.780 0.42579E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.67 -0.248 0.92002E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38175E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20085E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.443 0.30194E+04 94 akaganeite 10.87 8.00 -2.87 -0.622 0.39223E+04 101 jennite 29.46 25.94 -3.51 -0.452 0.47922E+04 102 portlandite 22.80 20.96 -1.84 -0.368 0.25095E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39294E+04 106 ferrous-oxide 13.53 12.65 -0.88 -0.221 0.12073E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 59.4990000 g New total amount of reactant added: 60.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4059E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 60.4990000 Water: Moles liquid = 0.5500E+02 kg liquid = 0.9908E+00 Moles total = 0.5538E+02 kg total = 0.9978E+00 Activity = 0.9999 Stoichiometric ionic strength = .5539452E-02 Osmotic coef. = 0.9476 True ionic strength = .1115713E-01 Chg. balance for total moles = -.4059E-13 Max. difference allowed = 0.1928E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17607E-11 -11.7543 0.15592E-11 -11.8071 0.88558E+00 -0.0528 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19440E-03 -3.7113 0.17138E-03 -3.7660 0.88156E+00 -0.0547 4 SO4-- 0.79615E-30 -30.0990 0.51162E-30 -30.2911 0.64261E+00 -0.1920 5 HCO3- 0.41945E-24 -24.3773 0.36991E-24 -24.4319 0.88190E+00 -0.0546 6 HS- 0.16077E-04 -4.7938 0.14174E-04 -4.8485 0.88159E+00 -0.0547 7 H4SiO4 0.98656E-09 -9.0059 0.98656E-09 -9.0059 0.10000E+01 0.0000 8 Ca++ 0.35068E-02 -2.4551 0.22464E-02 -2.6485 0.64059E+00 -0.1934 9 Mg++ 0.10402E-06 -6.9829 0.66538E-07 -7.1769 0.63964E+00 -0.1941 10 Fe++ 0.17007E-10 -10.7694 0.10882E-10 -10.9633 0.63985E+00 -0.1939 11 Na+ 0.39679E-03 -3.4014 0.34972E-03 -3.4563 0.88136E+00 -0.0548 12 HSiO3- 0.10362E-06 -6.9846 0.91347E-07 -7.0393 0.88156E+00 -0.0547 13 Ca(HSiO3)+ 0.23759E-08 -8.6242 0.20953E-08 -8.6787 0.88192E+00 -0.0546 14 Mg(HSiO3)+ 0.12514E-12 -12.9026 0.11037E-12 -12.9572 0.88192E+00 -0.0546 15 NaHSiO3,aq 0.21591E-08 -8.6657 0.21591E-08 -8.6657 0.10000E+01 0.0000 16 CH4,aq 0.13192E-04 -4.8797 0.13175E-04 -4.8803 0.99872E+00 -0.0006 17 C2H6,aq 0.18402E-19 -19.7351 0.18378E-19 -19.7357 0.99872E+00 -0.0006 26 CaCl+ 0.22225E-06 -6.6532 0.19600E-06 -6.7077 0.88192E+00 -0.0546 27 CaCl2,aq 0.14896E-10 -10.8269 0.14896E-10 -10.8269 0.10000E+01 0.0000 28 CaOH+ 0.23929E-03 -3.6211 0.21103E-03 -3.6757 0.88192E+00 -0.0546 30 HCl,aq 0.52410E-16 -16.2806 0.52410E-16 -16.2806 0.10000E+01 0.0000 35 FeCl+ 0.14590E-14 -14.8359 0.12868E-14 -14.8905 0.88192E+00 -0.0546 38 FeO,aq 0.17669E-07 -7.7528 0.17669E-07 -7.7528 0.10000E+01 0.0000 39 FeOH+ 0.38501E-08 -8.4145 0.33955E-08 -8.4691 0.88192E+00 -0.0546 40 HFeO2- 0.20422E-04 -4.6899 0.18003E-04 -4.7446 0.88156E+00 -0.0547 41 FeO+ 0.62644E-18 -18.2031 0.55247E-18 -18.2577 0.88192E+00 -0.0546 43 FeO2- 0.27332E-10 -10.5633 0.24095E-10 -10.6181 0.88156E+00 -0.0547 44 HFeO2,aq 0.15011E-12 -12.8236 0.15011E-12 -12.8236 0.10000E+01 0.0000 45 H2,aq 0.60916E-02 -2.2153 0.60838E-02 -2.2158 0.99872E+00 -0.0006 48 MgCl+ 0.94544E-11 -11.0244 0.83380E-11 -11.0789 0.88192E+00 -0.0546 49 MgOH+ 0.10035E-06 -6.9985 0.88496E-07 -7.0531 0.88192E+00 -0.0546 50 NaCl,aq 0.99883E-08 -8.0005 0.99883E-08 -8.0005 0.10000E+01 0.0000 51 NaOH,aq 0.14064E-05 -5.8519 0.14064E-05 -5.8519 0.10000E+01 0.0000 53 OH- 0.74192E-02 -2.1296 0.65395E-02 -2.1845 0.88143E+00 -0.0548 56 H2S,aq 0.21411E-09 -9.6694 0.21383E-09 -9.6699 0.99872E+00 -0.0006 Charge balance for all species = -.4355E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1760699E-11 -.9244332E-02 -.9314853E+01 0.0000 2 H2O 0.1000000E+01 0.5552206E+02 0.9999374E+06 0.0000 3 Cl- 0.1944027E-03 0.1946350E-03 0.6898262E+01 8.0410 4 SO4-- 0.7961460E-30 -.1536101E-02 -.1475148E+03 -6.6769 5 HCO3- 0.4194536E-24 0.1319155E-04 0.8046630E+00 -12.6248 6 HS- 0.1607748E-04 0.1552179E-02 0.5131780E+02 6.9586 7 H4SiO4 0.9865594E-09 0.1091407E-06 0.1048686E-01 -9.0059 8 Ca++ 0.3506803E-02 0.3746314E-02 0.1500984E+03 20.9657 9 Mg++ 0.1040236E-06 0.2043784E-06 0.4967311E-02 16.4372 10 Fe++ 0.1700748E-10 0.2044371E-04 0.1141367E+01 12.6509 11 Na+ 0.3967925E-03 0.3982110E-03 0.9151963E+01 8.3508 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1519350E+01 -.9159149E-02 -.1510191E+01 0.0000000E+00 2 H2O 0.5538355E+02 0.5501044E+02 0.3731089E+00 0.0000000E+00 3 Cl- 0.1928415E-03 0.1928415E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1294820E-02 -.1521947E-02 0.2816767E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.7979039E-03 0.1537876E-02 -.2335780E-02 0.0000000E+00 7 H4SiO4 0.4420616E+00 0.1081350E-06 0.4420615E+00 0.0000000E+00 8 Ca++ 0.6487260E-02 0.3711793E-02 0.2775467E-02 0.0000000E+00 9 Mg++ 0.6887163E+00 0.2024951E-06 0.6887161E+00 0.0000000E+00 10 Fe++ 0.6527291E-01 0.2025533E-04 0.6525266E-01 0.0000000E+00 11 Na+ 0.3945417E-03 0.3945417E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.8327E-16 Mass of aqueous solution: 0.991092E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 60.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.9252E-03 -3.034 0.4701 -0.328 0.6876 0.1221 brucite 0.6168E-01 -1.210 3.598 0.556 5.262 1.519 greenalite 0.1063E-01 -1.973 3.952 0.597 5.780 1.274 lizardite 0.2090 -0.680 57.92 1.763 84.71 22.25 magnetite 0.1034E-01 -1.985 2.394 0.379 3.501 0.4604 troilite-low 0.4810E-03 -3.318 0.4228E-01 -1.374 0.6184E-01 0.8745E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4841E-01 0.4841E-01 1.0000 -1.315 lizardite 0.9516E+00 0.9516E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 68.375354 g Volume = 25.635104 cm3 Porosity: -1.7282% V(tot) - V(min): -.43550E+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: 60.4990000 g log = 1.7817 Original solution: 999.9993000 g Original solution / Rock added: 16.53 (Water/Rock Ratio), log = 1.2183 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.8409 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4956E-02 0.7975 0.3099E-01 0.3886E-01 CO2,gas 0.4384E-29 1.0908 0.3750E-28 0.3438E-28 CH4,gas 0.1240E-02 1.1338 0.1102E-01 0.9724E-02 H2,gas 0.9938E+00 1.0052 0.7833E+01 0.7792E+01 H2S,gas 0.2386E-09 0.9476 0.1773E-08 0.1871E-08 S2,gas 0.2545E-45 1.0000 0.1996E-44 0.1996E-44 CO,gas 0.1165E-31 1.0000 0.9133E-31 0.9133E-31 SO3,gas 0.2111E-78 1.0000 0.1655E-77 0.1655E-77 O2,gas 0.3026E-19 1.0000 0.2372E-18 0.2372E-18 SO2,gas 0.2306E-48 1.0000 0.1808E-47 0.1808E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.24 -29.43 -9.809 0.40145E+05 -28.426 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40351E+04 -1.958 4 H2,gas 9.42 9.31 -0.11 -0.061 0.14475E+03 0.894 5 H2S,gas -6.90 -16.66 -9.75 -4.876 0.13304E+05 -8.751 6 S2,gas -6.24 -51.94 -45.70 -7.031 0.62348E+05 -44.700 7 CO,gas 5.11 -26.93 -32.04 -9.858 0.43711E+05 -31.039 8 SO3,gas 24.88 -53.91 -78.78 -19.695 0.10748E+06 -77.781 9 O2,gas 66.26 -18.62 -84.88 -56.589 0.11580E+06 -83.883 10 SO2,gas 4.15 -44.59 -48.74 -12.998 0.66499E+05 -47.743 11 HCl,gas 7.30 -15.57 -22.88 -11.438 0.31209E+05 -22.876 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13535E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15633E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31223E+04 36 hedenbergite 19.24 15.60 -3.64 -0.364 0.49605E+04 42 fayalite 19.91 16.30 -3.61 -0.516 0.49318E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65718E+04 49 hematite 18.00 15.99 -2.01 -0.244 0.27443E+04 50 iron 24.46 21.96 -2.49 -0.525 0.33997E+04 59 magnesioferrite 36.36 32.43 -3.94 -0.321 0.53694E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49095E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.780 0.42559E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.248 0.92102E+03 91 walstromite 14.76 11.96 -2.80 -0.560 0.38168E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20078E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.443 0.30187E+04 94 akaganeite 10.87 7.99 -2.88 -0.622 0.39233E+04 101 jennite 29.46 25.94 -3.51 -0.452 0.47910E+04 102 portlandite 22.80 20.97 -1.84 -0.368 0.25086E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39288E+04 106 ferrous-oxide 13.53 12.65 -0.88 -0.221 0.12053E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 60.4990000 g New total amount of reactant added: 61.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4079E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 61.4990000 Water: Moles liquid = 0.5499E+02 kg liquid = 0.9906E+00 Moles total = 0.5538E+02 kg total = 0.9977E+00 Activity = 0.9999 Stoichiometric ionic strength = .5521186E-02 Osmotic coef. = 0.9476 True ionic strength = .1116368E-01 Chg. balance for total moles = -.4079E-13 Max. difference allowed = 0.1937E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17597E-11 -11.7546 0.15583E-11 -11.8074 0.88556E+00 -0.0528 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19535E-03 -3.7092 0.17221E-03 -3.7640 0.88154E+00 -0.0548 4 SO4-- 0.76356E-30 -30.1172 0.49062E-30 -30.3093 0.64255E+00 -0.1921 5 HCO3- 0.40341E-24 -24.3943 0.35575E-24 -24.4489 0.88187E+00 -0.0546 6 HS- 0.16035E-04 -4.7949 0.14135E-04 -4.8497 0.88156E+00 -0.0547 7 H4SiO4 0.98632E-09 -9.0060 0.98632E-09 -9.0060 0.10000E+01 0.0000 8 Ca++ 0.35076E-02 -2.4550 0.22467E-02 -2.6485 0.64052E+00 -0.1935 9 Mg++ 0.10391E-06 -6.9834 0.66456E-07 -7.1775 0.63957E+00 -0.1941 10 Fe++ 0.17045E-10 -10.7684 0.10905E-10 -10.9624 0.63978E+00 -0.1940 11 Na+ 0.40075E-03 -3.3971 0.35320E-03 -3.4520 0.88134E+00 -0.0549 12 HSiO3- 0.10366E-06 -6.9844 0.91380E-07 -7.0391 0.88154E+00 -0.0548 13 Ca(HSiO3)+ 0.23771E-08 -8.6239 0.20964E-08 -8.6785 0.88189E+00 -0.0546 14 Mg(HSiO3)+ 0.12504E-12 -12.9030 0.11027E-12 -12.9575 0.88189E+00 -0.0546 15 NaHSiO3,aq 0.21814E-08 -8.6613 0.21814E-08 -8.6613 0.10000E+01 0.0000 16 CH4,aq 0.13194E-04 -4.8796 0.13177E-04 -4.8802 0.99872E+00 -0.0006 17 C2H6,aq 0.18225E-19 -19.7393 0.18202E-19 -19.7399 0.99872E+00 -0.0006 26 CaCl+ 0.22335E-06 -6.6510 0.19697E-06 -6.7056 0.88189E+00 -0.0546 27 CaCl2,aq 0.15042E-10 -10.8227 0.15042E-10 -10.8227 0.10000E+01 0.0000 28 CaOH+ 0.23947E-03 -3.6208 0.21119E-03 -3.6753 0.88189E+00 -0.0546 30 HCl,aq 0.52631E-16 -16.2788 0.52631E-16 -16.2788 0.10000E+01 0.0000 35 FeCl+ 0.14692E-14 -14.8329 0.12957E-14 -14.8875 0.88189E+00 -0.0546 38 FeO,aq 0.17728E-07 -7.7514 0.17728E-07 -7.7514 0.10000E+01 0.0000 39 FeOH+ 0.38607E-08 -8.4133 0.34047E-08 -8.4679 0.88189E+00 -0.0546 40 HFeO2- 0.20503E-04 -4.6882 0.18074E-04 -4.7429 0.88154E+00 -0.0548 41 FeO+ 0.62503E-18 -18.2041 0.55121E-18 -18.2587 0.88189E+00 -0.0546 43 FeO2- 0.27304E-10 -10.5638 0.24069E-10 -10.6185 0.88154E+00 -0.0548 44 HFeO2,aq 0.14986E-12 -12.8243 0.14986E-12 -12.8243 0.10000E+01 0.0000 45 H2,aq 0.61525E-02 -2.2109 0.61447E-02 -2.2115 0.99872E+00 -0.0006 48 MgCl+ 0.94886E-11 -11.0228 0.83680E-11 -11.0774 0.88189E+00 -0.0546 49 MgOH+ 0.10029E-06 -6.9988 0.88442E-07 -7.0533 0.88189E+00 -0.0546 50 NaCl,aq 0.10136E-07 -7.9941 0.10136E-07 -7.9941 0.10000E+01 0.0000 51 NaOH,aq 0.14213E-05 -5.8473 0.14213E-05 -5.8473 0.10000E+01 0.0000 53 OH- 0.74240E-02 -2.1294 0.65435E-02 -2.1842 0.88141E+00 -0.0548 56 H2S,aq 0.21340E-09 -9.6708 0.21312E-09 -9.6714 0.99872E+00 -0.0006 Charge balance for all species = -.4370E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1759664E-11 -.9264761E-02 -.9335434E+01 0.0000 2 H2O 0.1000000E+01 0.5552212E+02 0.9999382E+06 0.0000 3 Cl- 0.1953471E-03 0.1955806E-03 0.6931775E+01 8.0434 4 SO4-- 0.7635619E-30 -.1551326E-02 -.1489768E+03 -6.6945 5 HCO3- 0.4034084E-24 0.1319360E-04 0.8047874E+00 -12.6415 6 HS- 0.1603452E-04 0.1567361E-02 0.5181973E+02 6.9577 7 H4SiO4 0.9863186E-09 0.1092054E-06 0.1049308E-01 -9.0060 8 Ca++ 0.3507606E-02 0.3747300E-02 0.1501378E+03 20.9662 9 Mg++ 0.1039074E-06 0.2042036E-06 0.4963062E-02 16.4372 10 Fe++ 0.1704492E-10 0.2052479E-04 0.1145893E+01 12.6523 11 Na+ 0.4007514E-03 0.4021850E-03 0.9243292E+01 8.3554 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1544464E+01 -.9177968E-02 -.1535286E+01 0.0000000E+00 2 H2O 0.5538150E+02 0.5500199E+02 0.3795170E+00 0.0000000E+00 3 Cl- 0.1937484E-03 0.1937484E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1315801E-02 -.1536793E-02 0.2852594E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8110926E-03 0.1552678E-02 -.2363771E-02 0.0000000E+00 7 H4SiO4 0.4493685E+00 0.1081824E-06 0.4493684E+00 0.0000000E+00 8 Ca++ 0.6594250E-02 0.3712195E-02 0.2882055E-02 0.0000000E+00 9 Mg++ 0.7001002E+00 0.2022906E-06 0.7001000E+00 0.0000000E+00 10 Fe++ 0.6635182E-01 0.2033251E-04 0.6633149E-01 0.0000000E+00 11 Na+ 0.3984173E-03 0.3984173E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.990938E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 61.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.9607E-03 -3.017 0.4882 -0.311 0.7023 0.1268 brucite 0.6294E-01 -1.201 3.671 0.565 5.282 1.550 greenalite 0.1086E-01 -1.964 4.036 0.606 5.806 1.301 lizardite 0.2124 -0.673 58.85 1.770 84.67 22.61 magnetite 0.1045E-01 -1.981 2.419 0.384 3.480 0.4652 troilite-low 0.4888E-03 -3.311 0.4297E-01 -1.367 0.6182E-01 0.8887E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4863E-01 0.4863E-01 1.0000 -1.313 lizardite 0.9514E+00 0.9514E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 69.511521 g Volume = 26.062045 cm3 Porosity: -1.8065% V(tot) - V(min): -.46245E+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: 61.4990000 g log = 1.7889 Original solution: 999.9993000 g Original solution / Rock added: 16.26 (Water/Rock Ratio), log = 1.2111 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.9185 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4919E-02 0.7956 0.3099E-01 0.3895E-01 CO2,gas 0.4167E-29 1.0922 0.3604E-28 0.3300E-28 CH4,gas 0.1226E-02 1.1355 0.1103E-01 0.9710E-02 H2,gas 0.9939E+00 1.0052 0.7911E+01 0.7870E+01 H2S,gas 0.2356E-09 0.9471 0.1767E-08 0.1866E-08 S2,gas 0.2454E-45 1.0000 0.1943E-44 0.1943E-44 CO,gas 0.1120E-31 1.0000 0.8866E-31 0.8866E-31 SO3,gas 0.2002E-78 1.0000 0.1585E-77 0.1585E-77 O2,gas 0.2937E-19 1.0000 0.2326E-18 0.2326E-18 SO2,gas 0.2209E-48 1.0000 0.1749E-47 0.1749E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.48469E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.26 -29.44 -9.814 0.40169E+05 -28.443 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40350E+04 -1.958 4 H2,gas 9.42 9.32 -0.10 -0.058 0.13885E+03 0.898 5 H2S,gas -6.90 -16.66 -9.75 -4.876 0.13305E+05 -8.753 6 S2,gas -6.24 -51.95 -45.71 -7.033 0.62363E+05 -44.711 7 CO,gas 5.11 -26.94 -32.05 -9.862 0.43728E+05 -31.052 8 SO3,gas 24.88 -53.92 -78.80 -19.700 0.10751E+06 -77.800 9 O2,gas 66.26 -18.63 -84.89 -56.594 0.11582E+06 -83.891 10 SO2,gas 4.15 -44.61 -48.76 -13.002 0.66519E+05 -47.757 11 HCl,gas 7.30 -15.57 -22.87 -11.437 0.31207E+05 -22.874 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13537E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15639E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31218E+04 36 hedenbergite 19.24 15.61 -3.63 -0.363 0.49580E+04 42 fayalite 19.91 16.30 -3.61 -0.516 0.49280E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65720E+04 49 hematite 18.00 15.99 -2.01 -0.244 0.27463E+04 50 iron 24.46 21.97 -2.49 -0.523 0.33918E+04 59 magnesioferrite 36.36 32.43 -3.94 -0.321 0.53714E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49088E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.780 0.42539E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.249 0.92200E+03 91 walstromite 14.76 11.96 -2.80 -0.559 0.38162E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20071E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30181E+04 94 akaganeite 10.87 7.99 -2.88 -0.622 0.39243E+04 101 jennite 29.46 25.94 -3.51 -0.452 0.47898E+04 102 portlandite 22.80 20.97 -1.84 -0.368 0.25078E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39283E+04 106 ferrous-oxide 13.53 12.65 -0.88 -0.221 0.12034E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 61.4990000 g New total amount of reactant added: 62.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4098E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 62.4990000 Water: Moles liquid = 0.5498E+02 kg liquid = 0.9905E+00 Moles total = 0.5538E+02 kg total = 0.9977E+00 Activity = 0.9999 Stoichiometric ionic strength = .5503114E-02 Osmotic coef. = 0.9477 True ionic strength = .1117012E-01 Chg. balance for total moles = -.4098E-13 Max. difference allowed = 0.1947E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17586E-11 -11.7548 0.15573E-11 -11.8076 0.88554E+00 -0.0528 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19629E-03 -3.7071 0.17303E-03 -3.7619 0.88151E+00 -0.0548 4 SO4-- 0.73298E-30 -30.1349 0.47092E-30 -30.3270 0.64248E+00 -0.1921 5 HCO3- 0.38831E-24 -24.4108 0.34243E-24 -24.4654 0.88185E+00 -0.0546 6 HS- 0.15993E-04 -4.7961 0.14098E-04 -4.8508 0.88154E+00 -0.0548 7 H4SiO4 0.98608E-09 -9.0061 0.98608E-09 -9.0061 0.10000E+01 0.0000 8 Ca++ 0.35084E-02 -2.4549 0.22469E-02 -2.6484 0.64045E+00 -0.1935 9 Mg++ 0.10379E-06 -6.9838 0.66376E-07 -7.1780 0.63950E+00 -0.1942 10 Fe++ 0.17082E-10 -10.7675 0.10927E-10 -10.9615 0.63972E+00 -0.1940 11 Na+ 0.40471E-03 -3.3929 0.35668E-03 -3.4477 0.88131E+00 -0.0549 12 HSiO3- 0.10370E-06 -6.9842 0.91414E-07 -7.0390 0.88151E+00 -0.0548 13 Ca(HSiO3)+ 0.23783E-08 -8.6237 0.20974E-08 -8.6783 0.88187E+00 -0.0546 14 Mg(HSiO3)+ 0.12494E-12 -12.9033 0.11018E-12 -12.9579 0.88187E+00 -0.0546 15 NaHSiO3,aq 0.22037E-08 -8.6569 0.22037E-08 -8.6569 0.10000E+01 0.0000 16 CH4,aq 0.13196E-04 -4.8796 0.13179E-04 -4.8801 0.99873E+00 -0.0006 17 C2H6,aq 0.18054E-19 -19.7434 0.18031E-19 -19.7440 0.99873E+00 -0.0006 26 CaCl+ 0.22446E-06 -6.6489 0.19794E-06 -6.7035 0.88187E+00 -0.0546 27 CaCl2,aq 0.15189E-10 -10.8185 0.15189E-10 -10.8185 0.10000E+01 0.0000 28 CaOH+ 0.23965E-03 -3.6204 0.21134E-03 -3.6750 0.88187E+00 -0.0546 30 HCl,aq 0.52852E-16 -16.2769 0.52852E-16 -16.2769 0.10000E+01 0.0000 35 FeCl+ 0.14793E-14 -14.8299 0.13046E-14 -14.8845 0.88187E+00 -0.0546 38 FeO,aq 0.17785E-07 -7.7499 0.17785E-07 -7.7499 0.10000E+01 0.0000 39 FeOH+ 0.38710E-08 -8.4122 0.34137E-08 -8.4668 0.88187E+00 -0.0546 40 HFeO2- 0.20583E-04 -4.6865 0.18144E-04 -4.7413 0.88151E+00 -0.0548 41 FeO+ 0.62366E-18 -18.2051 0.54999E-18 -18.2596 0.88187E+00 -0.0546 43 FeO2- 0.27277E-10 -10.5642 0.24045E-10 -10.6190 0.88151E+00 -0.0548 44 HFeO2,aq 0.14961E-12 -12.8250 0.14961E-12 -12.8250 0.10000E+01 0.0000 45 H2,aq 0.62127E-02 -2.2067 0.62048E-02 -2.2073 0.99873E+00 -0.0006 48 MgCl+ 0.95230E-11 -11.0212 0.83981E-11 -11.0758 0.88187E+00 -0.0546 49 MgOH+ 0.10023E-06 -6.9990 0.88389E-07 -7.0536 0.88187E+00 -0.0546 50 NaCl,aq 0.10285E-07 -7.9878 0.10285E-07 -7.9878 0.10000E+01 0.0000 51 NaOH,aq 0.14362E-05 -5.8428 0.14362E-05 -5.8428 0.10000E+01 0.0000 53 OH- 0.74287E-02 -2.1291 0.65475E-02 -2.1839 0.88138E+00 -0.0548 56 H2S,aq 0.21270E-09 -9.6722 0.21243E-09 -9.6728 0.99873E+00 -0.0006 Charge balance for all species = -.4358E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1758646E-11 -.9284924E-02 -.9355748E+01 0.0000 2 H2O 0.1000000E+01 0.5552219E+02 0.9999390E+06 0.0000 3 Cl- 0.1962918E-03 0.1965266E-03 0.6965299E+01 8.0457 4 SO4-- 0.7329809E-30 -.1566368E-02 -.1504213E+03 -6.7118 5 HCO3- 0.3883082E-24 0.1319564E-04 0.8049119E+00 -12.6578 6 HS- 0.1599267E-04 0.1582361E-02 0.5231564E+02 6.9568 7 H4SiO4 0.9860820E-09 0.1092696E-06 0.1049923E-01 -9.0061 8 Ca++ 0.3508374E-02 0.3748247E-02 0.1501757E+03 20.9668 9 Mg++ 0.1037933E-06 0.2040318E-06 0.4958885E-02 16.4372 10 Fe++ 0.1708152E-10 0.2060451E-04 0.1150343E+01 12.6537 11 Na+ 0.4047116E-03 0.4061602E-03 0.9334650E+01 8.3599 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1569578E+01 -.9196517E-02 -.1560381E+01 0.0000000E+00 2 H2O 0.5537945E+02 0.5499352E+02 0.3859273E+00 0.0000000E+00 3 Cl- 0.1946553E-03 0.1946553E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1336782E-02 -.1551454E-02 0.2888236E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8242814E-03 0.1567295E-02 -.2391576E-02 0.0000000E+00 7 H4SiO4 0.4566754E+00 0.1082291E-06 0.4566753E+00 0.0000000E+00 8 Ca++ 0.6701240E-02 0.3712557E-02 0.2988683E-02 0.0000000E+00 9 Mg++ 0.7114842E+00 0.2020891E-06 0.7114839E+00 0.0000000E+00 10 Fe++ 0.6743073E-01 0.2040832E-04 0.6741032E-01 0.0000000E+00 11 Na+ 0.4022929E-03 0.4022929E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2220E-15 Mass of aqueous solution: 0.990785E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 62.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.9962E-03 -3.002 0.5063 -0.296 0.7166 0.1315 brucite 0.6421E-01 -1.192 3.745 0.573 5.301 1.582 greenalite 0.1108E-01 -1.955 4.120 0.615 5.832 1.328 lizardite 0.2158 -0.666 59.79 1.777 84.63 22.97 magnetite 0.1056E-01 -1.976 2.444 0.388 3.459 0.4700 troilite-low 0.4967E-03 -3.304 0.4366E-01 -1.360 0.6180E-01 0.9030E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4886E-01 0.4886E-01 1.0000 -1.311 lizardite 0.9511E+00 0.9511E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 70.647720 g Volume = 26.489019 cm3 Porosity: -1.8824% V(tot) - V(min): -.48942E+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: 62.4990000 g log = 1.7959 Original solution: 999.9993000 g Original solution / Rock added: 16.00 (Water/Rock Ratio), log = 1.2041 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 7.9952 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4883E-02 0.7938 0.3099E-01 0.3904E-01 CO2,gas 0.3965E-29 1.0936 0.3467E-28 0.3170E-28 CH4,gas 0.1213E-02 1.1373 0.1103E-01 0.9697E-02 H2,gas 0.9939E+00 1.0053 0.7988E+01 0.7946E+01 H2S,gas 0.2328E-09 0.9466 0.1761E-08 0.1861E-08 S2,gas 0.2368E-45 1.0000 0.1894E-44 0.1894E-44 CO,gas 0.1077E-31 1.0000 0.8612E-31 0.8612E-31 SO3,gas 0.1901E-78 1.0000 0.1520E-77 0.1520E-77 O2,gas 0.2853E-19 1.0000 0.2281E-18 0.2281E-18 SO2,gas 0.2118E-48 1.0000 0.1693E-47 0.1693E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.27 -29.46 -9.820 0.40192E+05 -28.460 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40349E+04 -1.958 4 H2,gas 9.42 9.32 -0.10 -0.056 0.13308E+03 0.902 5 H2S,gas -6.90 -16.66 -9.75 -4.877 0.13307E+05 -8.754 6 S2,gas -6.24 -51.96 -45.72 -7.034 0.62379E+05 -44.723 7 CO,gas 5.11 -26.95 -32.06 -9.866 0.43746E+05 -31.065 8 SO3,gas 24.88 -53.94 -78.82 -19.705 0.10753E+06 -77.818 9 O2,gas 66.26 -18.64 -84.90 -56.600 0.11583E+06 -83.900 10 SO2,gas 4.15 -44.62 -48.77 -13.006 0.66538E+05 -47.771 11 HCl,gas 7.30 -15.57 -22.87 -11.436 0.31204E+05 -22.872 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13540E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15645E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31213E+04 36 hedenbergite 19.24 15.61 -3.63 -0.363 0.49556E+04 42 fayalite 19.91 16.30 -3.61 -0.516 0.49243E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65721E+04 49 hematite 18.00 15.99 -2.01 -0.244 0.27482E+04 50 iron 24.46 21.97 -2.48 -0.522 0.33842E+04 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53733E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49082E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.65 -3.12 -0.779 0.42520E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.249 0.92295E+03 91 walstromite 14.76 11.96 -2.80 -0.559 0.38155E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20065E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30174E+04 94 akaganeite 10.87 7.99 -2.88 -0.622 0.39252E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47886E+04 102 portlandite 22.80 20.97 -1.84 -0.368 0.25071E+04 103 tobermorite 11.34 8.46 -2.88 -0.786 0.39278E+04 106 ferrous-oxide 13.53 12.65 -0.88 -0.220 0.12014E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 62.4990000 g New total amount of reactant added: 63.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4073E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 63.4990000 Water: Moles liquid = 0.5497E+02 kg liquid = 0.9903E+00 Moles total = 0.5538E+02 kg total = 0.9976E+00 Activity = 0.9999 Stoichiometric ionic strength = .5485233E-02 Osmotic coef. = 0.9478 True ionic strength = .1117646E-01 Chg. balance for total moles = -.4073E-13 Max. difference allowed = 0.1956E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17576E-11 -11.7551 0.15564E-11 -11.8079 0.88551E+00 -0.0528 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19724E-03 -3.7050 0.17386E-03 -3.7598 0.88149E+00 -0.0548 4 SO4-- 0.70424E-30 -30.1523 0.45241E-30 -30.3445 0.64241E+00 -0.1922 5 HCO3- 0.37408E-24 -24.4270 0.32987E-24 -24.4817 0.88182E+00 -0.0546 6 HS- 0.15952E-04 -4.7972 0.14062E-04 -4.8520 0.88151E+00 -0.0548 7 H4SiO4 0.98585E-09 -9.0062 0.98585E-09 -9.0062 0.10000E+01 0.0000 8 Ca++ 0.35091E-02 -2.4548 0.22472E-02 -2.6484 0.64038E+00 -0.1936 9 Mg++ 0.10368E-06 -6.9843 0.66297E-07 -7.1785 0.63944E+00 -0.1942 10 Fe++ 0.17117E-10 -10.7666 0.10949E-10 -10.9606 0.63965E+00 -0.1941 11 Na+ 0.40867E-03 -3.3886 0.36016E-03 -3.4435 0.88129E+00 -0.0549 12 HSiO3- 0.10374E-06 -6.9840 0.91447E-07 -7.0388 0.88149E+00 -0.0548 13 Ca(HSiO3)+ 0.23795E-08 -8.6235 0.20983E-08 -8.6781 0.88185E+00 -0.0546 14 Mg(HSiO3)+ 0.12484E-12 -12.9037 0.11009E-12 -12.9583 0.88185E+00 -0.0546 15 NaHSiO3,aq 0.22260E-08 -8.6525 0.22260E-08 -8.6525 0.10000E+01 0.0000 16 CH4,aq 0.13198E-04 -4.8795 0.13181E-04 -4.8801 0.99873E+00 -0.0006 17 C2H6,aq 0.17889E-19 -19.7474 0.17866E-19 -19.7480 0.99873E+00 -0.0006 26 CaCl+ 0.22556E-06 -6.6467 0.19891E-06 -6.7013 0.88185E+00 -0.0546 27 CaCl2,aq 0.15336E-10 -10.8143 0.15336E-10 -10.8143 0.10000E+01 0.0000 28 CaOH+ 0.23982E-03 -3.6201 0.21148E-03 -3.6747 0.88185E+00 -0.0546 30 HCl,aq 0.53073E-16 -16.2751 0.53073E-16 -16.2751 0.10000E+01 0.0000 35 FeCl+ 0.14894E-14 -14.8270 0.13134E-14 -14.8816 0.88185E+00 -0.0546 38 FeO,aq 0.17842E-07 -7.7486 0.17842E-07 -7.7486 0.10000E+01 0.0000 39 FeOH+ 0.38811E-08 -8.4110 0.34225E-08 -8.4657 0.88185E+00 -0.0546 40 HFeO2- 0.20661E-04 -4.6848 0.18213E-04 -4.7396 0.88149E+00 -0.0548 41 FeO+ 0.62232E-18 -18.2060 0.54879E-18 -18.2606 0.88185E+00 -0.0546 43 FeO2- 0.27251E-10 -10.5646 0.24021E-10 -10.6194 0.88149E+00 -0.0548 44 HFeO2,aq 0.14938E-12 -12.8257 0.14938E-12 -12.8257 0.10000E+01 0.0000 45 H2,aq 0.62721E-02 -2.2026 0.62642E-02 -2.2031 0.99873E+00 -0.0006 48 MgCl+ 0.95575E-11 -11.0197 0.84282E-11 -11.0743 0.88185E+00 -0.0546 49 MgOH+ 0.10017E-06 -6.9993 0.88336E-07 -7.0539 0.88185E+00 -0.0546 50 NaCl,aq 0.10436E-07 -7.9815 0.10436E-07 -7.9815 0.10000E+01 0.0000 51 NaOH,aq 0.14510E-05 -5.8383 0.14510E-05 -5.8383 0.10000E+01 0.0000 53 OH- 0.74333E-02 -2.1288 0.65514E-02 -2.1837 0.88136E+00 -0.0548 56 H2S,aq 0.21203E-09 -9.6736 0.21176E-09 -9.6742 0.99873E+00 -0.0006 Charge balance for all species = -.4339E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1757645E-11 -.9304829E-02 -.9375801E+01 0.0000 2 H2O 0.1000000E+01 0.5552225E+02 0.9999398E+06 0.0000 3 Cl- 0.1972368E-03 0.1974728E-03 0.6998834E+01 8.0481 4 SO4-- 0.7042448E-30 -.1581231E-02 -.1518485E+03 -6.7287 5 HCO3- 0.3740806E-24 0.1319769E-04 0.8050364E+00 -12.6738 6 HS- 0.1595188E-04 0.1597183E-02 0.5280567E+02 6.9559 7 H4SiO4 0.9858494E-09 0.1093330E-06 0.1050533E-01 -9.0062 8 Ca++ 0.3509107E-02 0.3749155E-02 0.1502120E+03 20.9674 9 Mg++ 0.1036811E-06 0.2038629E-06 0.4954778E-02 16.4372 10 Fe++ 0.1711731E-10 0.2068289E-04 0.1154719E+01 12.6551 11 Na+ 0.4086730E-03 0.4101367E-03 0.9426036E+01 8.3644 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1594691E+01 -.9214803E-02 -.1585477E+01 0.0000000E+00 2 H2O 0.5537740E+02 0.5498506E+02 0.3923399E+00 0.0000000E+00 3 Cl- 0.1955623E-03 0.1955623E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1357763E-02 -.1565932E-02 0.2923695E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8374701E-03 0.1581730E-02 -.2419200E-02 0.0000000E+00 7 H4SiO4 0.4639824E+00 0.1082752E-06 0.4639823E+00 0.0000000E+00 8 Ca++ 0.6808230E-02 0.3712881E-02 0.3095349E-02 0.0000000E+00 9 Mg++ 0.7228681E+00 0.2018905E-06 0.7228679E+00 0.0000000E+00 10 Fe++ 0.6850964E-01 0.2048278E-04 0.6848916E-01 0.0000000E+00 11 Na+ 0.4061685E-03 0.4061685E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.990632E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 63.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1032E-02 -2.986 0.5243 -0.280 0.7304 0.1362 brucite 0.6547E-01 -1.184 3.819 0.582 5.320 1.613 greenalite 0.1131E-01 -1.947 4.205 0.624 5.857 1.355 lizardite 0.2191 -0.659 60.72 1.783 84.59 23.33 magnetite 0.1066E-01 -1.972 2.468 0.392 3.439 0.4747 troilite-low 0.5045E-03 -3.297 0.4435E-01 -1.353 0.6178E-01 0.9172E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4908E-01 0.4908E-01 1.0000 -1.309 lizardite 0.9509E+00 0.9509E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 71.783950 g Volume = 26.916025 cm3 Porosity: -1.9562% V(tot) - V(min): -.51643E+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: 63.4990000 g log = 1.8028 Original solution: 999.9993000 g Original solution / Rock added: 15.75 (Water/Rock Ratio), log = 1.1972 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.0709 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4849E-02 0.7919 0.3099E-01 0.3913E-01 CO2,gas 0.3777E-29 1.0951 0.3338E-28 0.3048E-28 CH4,gas 0.1200E-02 1.1390 0.1103E-01 0.9684E-02 H2,gas 0.9940E+00 1.0053 0.8065E+01 0.8022E+01 H2S,gas 0.2300E-09 0.9461 0.1756E-08 0.1856E-08 S2,gas 0.2287E-45 1.0000 0.1846E-44 0.1846E-44 CO,gas 0.1037E-31 1.0000 0.8371E-31 0.8371E-31 SO3,gas 0.1807E-78 1.0000 0.1458E-77 0.1458E-77 O2,gas 0.2773E-19 1.0000 0.2238E-18 0.2238E-18 SO2,gas 0.2033E-48 1.0000 0.1640E-47 0.1640E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.29 -29.48 -9.826 0.40214E+05 -28.477 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40348E+04 -1.957 4 H2,gas 9.42 9.33 -0.09 -0.053 0.12744E+03 0.907 5 H2S,gas -6.90 -16.66 -9.76 -4.878 0.13309E+05 -8.756 6 S2,gas -6.24 -51.97 -45.73 -7.036 0.62394E+05 -44.734 7 CO,gas 5.11 -26.96 -32.08 -9.870 0.43763E+05 -31.077 8 SO3,gas 24.88 -53.96 -78.84 -19.709 0.10755E+06 -77.836 9 O2,gas 66.26 -18.65 -84.91 -56.605 0.11584E+06 -83.908 10 SO2,gas 4.15 -44.64 -48.79 -13.009 0.66557E+05 -47.785 11 HCl,gas 7.30 -15.57 -22.87 -11.435 0.31202E+05 -22.870 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13543E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15650E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31208E+04 36 hedenbergite 19.24 15.61 -3.63 -0.363 0.49532E+04 42 fayalite 19.91 16.30 -3.61 -0.515 0.49207E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65722E+04 49 hematite 18.00 15.99 -2.02 -0.244 0.27501E+04 50 iron 24.46 21.98 -2.48 -0.521 0.33766E+04 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53752E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49076E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.12 -0.779 0.42501E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.249 0.92389E+03 91 walstromite 14.76 11.96 -2.80 -0.559 0.38149E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20059E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30168E+04 94 akaganeite 10.87 7.99 -2.88 -0.622 0.39262E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47875E+04 102 portlandite 22.80 20.97 -1.84 -0.367 0.25063E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39273E+04 106 ferrous-oxide 13.53 12.66 -0.88 -0.220 0.11996E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 63.4990000 g New total amount of reactant added: 64.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4115E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 64.4990000 Water: Moles liquid = 0.5496E+02 kg liquid = 0.9902E+00 Moles total = 0.5538E+02 kg total = 0.9976E+00 Activity = 0.9999 Stoichiometric ionic strength = .5467539E-02 Osmotic coef. = 0.9479 True ionic strength = .1118269E-01 Chg. balance for total moles = -.4115E-13 Max. difference allowed = 0.1965E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17567E-11 -11.7553 0.15555E-11 -11.8081 0.88549E+00 -0.0528 2 H2O 0.99989E+00 0.0000 0.99989E+00 0.0000 3 Cl- 0.19818E-03 -3.7029 0.17469E-03 -3.7577 0.88146E+00 -0.0548 4 SO4-- 0.67721E-30 -30.1693 0.43500E-30 -30.3615 0.64235E+00 -0.1922 5 HCO3- 0.36066E-24 -24.4429 0.31803E-24 -24.4975 0.88180E+00 -0.0546 6 HS- 0.15912E-04 -4.7983 0.14026E-04 -4.8531 0.88149E+00 -0.0548 7 H4SiO4 0.98562E-09 -9.0063 0.98562E-09 -9.0063 0.10000E+01 0.0000 8 Ca++ 0.35098E-02 -2.4547 0.22474E-02 -2.6483 0.64032E+00 -0.1936 9 Mg++ 0.10357E-06 -6.9848 0.66220E-07 -7.1790 0.63937E+00 -0.1942 10 Fe++ 0.17152E-10 -10.7657 0.10970E-10 -10.9598 0.63958E+00 -0.1941 11 Na+ 0.41264E-03 -3.3844 0.36364E-03 -3.4393 0.88127E+00 -0.0549 12 HSiO3- 0.10378E-06 -6.9839 0.91479E-07 -7.0387 0.88146E+00 -0.0548 13 Ca(HSiO3)+ 0.23806E-08 -8.6233 0.20993E-08 -8.6779 0.88182E+00 -0.0546 14 Mg(HSiO3)+ 0.12474E-12 -12.9040 0.11000E-12 -12.9586 0.88182E+00 -0.0546 15 NaHSiO3,aq 0.22483E-08 -8.6481 0.22483E-08 -8.6481 0.10000E+01 0.0000 16 CH4,aq 0.13200E-04 -4.8794 0.13183E-04 -4.8800 0.99873E+00 -0.0005 17 C2H6,aq 0.17728E-19 -19.7513 0.17706E-19 -19.7519 0.99873E+00 -0.0005 26 CaCl+ 0.22666E-06 -6.6446 0.19988E-06 -6.6992 0.88182E+00 -0.0546 27 CaCl2,aq 0.15484E-10 -10.8101 0.15484E-10 -10.8101 0.10000E+01 0.0000 28 CaOH+ 0.23999E-03 -3.6198 0.21163E-03 -3.6744 0.88182E+00 -0.0546 30 HCl,aq 0.53295E-16 -16.2733 0.53295E-16 -16.2733 0.10000E+01 0.0000 35 FeCl+ 0.14994E-14 -14.8241 0.13222E-14 -14.8787 0.88182E+00 -0.0546 38 FeO,aq 0.17897E-07 -7.7472 0.17897E-07 -7.7472 0.10000E+01 0.0000 39 FeOH+ 0.38910E-08 -8.4099 0.34312E-08 -8.4646 0.88182E+00 -0.0546 40 HFeO2- 0.20738E-04 -4.6832 0.18280E-04 -4.7380 0.88146E+00 -0.0548 41 FeO+ 0.62100E-18 -18.2069 0.54761E-18 -18.2615 0.88182E+00 -0.0546 43 FeO2- 0.27225E-10 -10.5650 0.23998E-10 -10.6198 0.88146E+00 -0.0548 44 HFeO2,aq 0.14914E-12 -12.8264 0.14914E-12 -12.8264 0.10000E+01 0.0000 45 H2,aq 0.63309E-02 -2.1985 0.63229E-02 -2.1991 0.99873E+00 -0.0005 48 MgCl+ 0.95921E-11 -11.0181 0.84585E-11 -11.0727 0.88182E+00 -0.0546 49 MgOH+ 0.10012E-06 -6.9995 0.88285E-07 -7.0541 0.88182E+00 -0.0546 50 NaCl,aq 0.10587E-07 -7.9752 0.10587E-07 -7.9752 0.10000E+01 0.0000 51 NaOH,aq 0.14659E-05 -5.8339 0.14659E-05 -5.8339 0.10000E+01 0.0000 53 OH- 0.74378E-02 -2.1286 0.65552E-02 -2.1834 0.88133E+00 -0.0549 56 H2S,aq 0.21137E-09 -9.6750 0.21110E-09 -9.6755 0.99873E+00 -0.0005 Charge balance for all species = -.4389E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1756660E-11 -.9324481E-02 -.9395599E+01 0.0000 2 H2O 0.1000000E+01 0.5552232E+02 0.9999406E+06 0.0000 3 Cl- 0.1981821E-03 0.1984194E-03 0.7032379E+01 8.0504 4 SO4-- 0.6772105E-30 -.1595919E-02 -.1532589E+03 -6.7453 5 HCO3- 0.3606604E-24 0.1319974E-04 0.8051610E+00 -12.6894 6 HS- 0.1591210E-04 0.1611831E-02 0.5328992E+02 6.9551 7 H4SiO4 0.9856207E-09 0.1093959E-06 0.1051137E-01 -9.0063 8 Ca++ 0.3509807E-02 0.3750026E-02 0.1502469E+03 20.9679 9 Mg++ 0.1035707E-06 0.2036967E-06 0.4950738E-02 16.4372 10 Fe++ 0.1715231E-10 0.2075998E-04 0.1159022E+01 12.6565 11 Na+ 0.4126356E-03 0.4141144E-03 0.9517451E+01 8.3688 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1619805E+01 -.9232832E-02 -.1610572E+01 0.0000000E+00 2 H2O 0.5537535E+02 0.5497660E+02 0.3987547E+00 0.0000000E+00 3 Cl- 0.1964692E-03 0.1964692E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1378743E-02 -.1580233E-02 0.2958976E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8506588E-03 0.1595988E-02 -.2446647E-02 0.0000000E+00 7 H4SiO4 0.4712893E+00 0.1083207E-06 0.4712892E+00 0.0000000E+00 8 Ca++ 0.6915220E-02 0.3713168E-02 0.3202052E-02 0.0000000E+00 9 Mg++ 0.7342520E+00 0.2016946E-06 0.7342518E+00 0.0000000E+00 10 Fe++ 0.6958855E-01 0.2055593E-04 0.6956799E-01 0.0000000E+00 11 Na+ 0.4100441E-03 0.4100441E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.0000E+00 Mass of aqueous solution: 0.990479E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 64.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1067E-02 -2.972 0.5424 -0.266 0.7438 0.1409 brucite 0.6674E-01 -1.176 3.893 0.590 5.338 1.644 greenalite 0.1154E-01 -1.938 4.289 0.632 5.882 1.382 lizardite 0.2225 -0.653 61.66 1.790 84.56 23.69 magnetite 0.1077E-01 -1.968 2.493 0.397 3.419 0.4794 troilite-low 0.5123E-03 -3.290 0.4504E-01 -1.346 0.6176E-01 0.9315E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4930E-01 0.4930E-01 1.0000 -1.307 lizardite 0.9507E+00 0.9507E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 72.920209 g Volume = 27.343063 cm3 Porosity: -2.0279% V(tot) - V(min): -.54346E+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: 64.4990000 g log = 1.8096 Original solution: 999.9993000 g Original solution / Rock added: 15.50 (Water/Rock Ratio), log = 1.1904 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.1457 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4815E-02 0.7901 0.3099E-01 0.3922E-01 CO2,gas 0.3601E-29 1.0965 0.3216E-28 0.2933E-28 CH4,gas 0.1187E-02 1.1407 0.1103E-01 0.9671E-02 H2,gas 0.9940E+00 1.0054 0.8140E+01 0.8097E+01 H2S,gas 0.2273E-09 0.9456 0.1750E-08 0.1851E-08 S2,gas 0.2211E-45 1.0000 0.1801E-44 0.1801E-44 CO,gas 0.9994E-32 1.0000 0.8141E-31 0.8141E-31 SO3,gas 0.1719E-78 1.0000 0.1401E-77 0.1401E-77 O2,gas 0.2696E-19 1.0000 0.2196E-18 0.2196E-18 SO2,gas 0.1952E-48 1.0000 0.1590E-47 0.1590E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.31 -29.49 -9.831 0.40236E+05 -28.493 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40347E+04 -1.957 4 H2,gas 9.42 9.33 -0.09 -0.051 0.12191E+03 0.911 5 H2S,gas -6.90 -16.66 -9.76 -4.878 0.13311E+05 -8.757 6 S2,gas -6.24 -51.98 -45.74 -7.038 0.62409E+05 -44.745 7 CO,gas 5.11 -26.98 -32.09 -9.874 0.43779E+05 -31.089 8 SO3,gas 24.88 -53.98 -78.85 -19.713 0.10758E+06 -77.854 9 O2,gas 66.26 -18.66 -84.92 -56.611 0.11585E+06 -83.916 10 SO2,gas 4.15 -44.65 -48.80 -13.013 0.66575E+05 -47.799 11 HCl,gas 7.30 -15.57 -22.87 -11.434 0.31199E+05 -22.869 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13546E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15656E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31204E+04 36 hedenbergite 19.24 15.61 -3.63 -0.363 0.49509E+04 42 fayalite 19.91 16.31 -3.60 -0.515 0.49171E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65724E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27519E+04 50 iron 24.46 21.99 -2.47 -0.520 0.33693E+04 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53770E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49070E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.778 0.42483E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.249 0.92480E+03 91 walstromite 14.76 11.96 -2.80 -0.559 0.38143E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20052E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30162E+04 94 akaganeite 10.87 7.99 -2.88 -0.622 0.39271E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47864E+04 102 portlandite 22.80 20.97 -1.84 -0.367 0.25056E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39268E+04 106 ferrous-oxide 13.53 12.66 -0.88 -0.219 0.11977E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 64.4990000 g New total amount of reactant added: 65.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4090E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 65.4990000 Water: Moles liquid = 0.5495E+02 kg liquid = 0.9900E+00 Moles total = 0.5537E+02 kg total = 0.9976E+00 Activity = 0.9999 Stoichiometric ionic strength = .5450030E-02 Osmotic coef. = 0.9480 True ionic strength = .1118882E-01 Chg. balance for total moles = -.4090E-13 Max. difference allowed = 0.1974E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17557E-11 -11.7556 0.15546E-11 -11.8084 0.88547E+00 -0.0528 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.19913E-03 -3.7009 0.17552E-03 -3.7557 0.88144E+00 -0.0548 4 SO4-- 0.65175E-30 -30.1859 0.41861E-30 -30.3782 0.64228E+00 -0.1923 5 HCO3- 0.34799E-24 -24.4584 0.30685E-24 -24.5131 0.88177E+00 -0.0546 6 HS- 0.15873E-04 -4.7993 0.13992E-04 -4.8541 0.88147E+00 -0.0548 7 H4SiO4 0.98540E-09 -9.0064 0.98540E-09 -9.0064 0.10000E+01 0.0000 8 Ca++ 0.35105E-02 -2.4546 0.22476E-02 -2.6483 0.64025E+00 -0.1936 9 Mg++ 0.10346E-06 -6.9852 0.66144E-07 -7.1795 0.63930E+00 -0.1943 10 Fe++ 0.17187E-10 -10.7648 0.10991E-10 -10.9590 0.63952E+00 -0.1941 11 Na+ 0.41660E-03 -3.3803 0.36712E-03 -3.4352 0.88124E+00 -0.0549 12 HSiO3- 0.10382E-06 -6.9837 0.91511E-07 -7.0385 0.88144E+00 -0.0548 13 Ca(HSiO3)+ 0.23817E-08 -8.6231 0.21002E-08 -8.6777 0.88180E+00 -0.0546 14 Mg(HSiO3)+ 0.12464E-12 -12.9043 0.10991E-12 -12.9590 0.88180E+00 -0.0546 15 NaHSiO3,aq 0.22706E-08 -8.6439 0.22706E-08 -8.6439 0.10000E+01 0.0000 16 CH4,aq 0.13202E-04 -4.8794 0.13185E-04 -4.8799 0.99874E+00 -0.0005 17 C2H6,aq 0.17573E-19 -19.7552 0.17550E-19 -19.7557 0.99874E+00 -0.0005 26 CaCl+ 0.22777E-06 -6.6425 0.20084E-06 -6.6971 0.88180E+00 -0.0546 27 CaCl2,aq 0.15633E-10 -10.8060 0.15633E-10 -10.8060 0.10000E+01 0.0000 28 CaOH+ 0.24016E-03 -3.6195 0.21177E-03 -3.6741 0.88180E+00 -0.0546 30 HCl,aq 0.53517E-16 -16.2715 0.53517E-16 -16.2715 0.10000E+01 0.0000 35 FeCl+ 0.15094E-14 -14.8212 0.13310E-14 -14.8758 0.88180E+00 -0.0546 38 FeO,aq 0.17952E-07 -7.7459 0.17952E-07 -7.7459 0.10000E+01 0.0000 39 FeOH+ 0.39007E-08 -8.4089 0.34396E-08 -8.4635 0.88180E+00 -0.0546 40 HFeO2- 0.20814E-04 -4.6816 0.18346E-04 -4.7365 0.88144E+00 -0.0548 41 FeO+ 0.61972E-18 -18.2078 0.54647E-18 -18.2624 0.88180E+00 -0.0546 43 FeO2- 0.27200E-10 -10.5654 0.23975E-10 -10.6202 0.88144E+00 -0.0548 44 HFeO2,aq 0.14892E-12 -12.8271 0.14892E-12 -12.8271 0.10000E+01 0.0000 45 H2,aq 0.63889E-02 -2.1946 0.63809E-02 -2.1951 0.99874E+00 -0.0005 48 MgCl+ 0.96268E-11 -11.0165 0.84889E-11 -11.0712 0.88180E+00 -0.0546 49 MgOH+ 0.10006E-06 -6.9997 0.88234E-07 -7.0544 0.88180E+00 -0.0546 50 NaCl,aq 0.10739E-07 -7.9690 0.10739E-07 -7.9690 0.10000E+01 0.0000 51 NaOH,aq 0.14808E-05 -5.8295 0.14808E-05 -5.8295 0.10000E+01 0.0000 53 OH- 0.74423E-02 -2.1283 0.65590E-02 -2.1832 0.88131E+00 -0.0549 56 H2S,aq 0.21072E-09 -9.6763 0.21046E-09 -9.6768 0.99874E+00 -0.0005 Charge balance for all species = -.4326E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1755690E-11 -.9343886E-02 -.9415149E+01 0.0000 2 H2O 0.1000000E+01 0.5552238E+02 0.9999414E+06 0.0000 3 Cl- 0.1991277E-03 0.1993662E-03 0.7065934E+01 8.0527 4 SO4-- 0.6517484E-30 -.1610434E-02 -.1546528E+03 -6.7614 5 HCO3- 0.3479881E-24 0.1320179E-04 0.8052856E+00 -12.7047 6 HS- 0.1587329E-04 0.1626307E-02 0.5376852E+02 6.9543 7 H4SiO4 0.9853959E-09 0.1094582E-06 0.1051735E-01 -9.0064 8 Ca++ 0.3510475E-02 0.3750861E-02 0.1502803E+03 20.9685 9 Mg++ 0.1034622E-06 0.2035333E-06 0.4946762E-02 16.4372 10 Fe++ 0.1718655E-10 0.2083581E-04 0.1163256E+01 12.6578 11 Na+ 0.4165995E-03 0.4180933E-03 0.9608894E+01 8.3732 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1644919E+01 -.9250612E-02 -.1635668E+01 0.0000000E+00 2 H2O 0.5537330E+02 0.5496813E+02 0.4051717E+00 0.0000000E+00 3 Cl- 0.1973761E-03 0.1973761E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1399724E-02 -.1594358E-02 0.2994082E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8638475E-03 0.1610073E-02 -.2473920E-02 0.0000000E+00 7 H4SiO4 0.4785962E+00 0.1083656E-06 0.4785961E+00 0.0000000E+00 8 Ca++ 0.7022210E-02 0.3713418E-02 0.3308792E-02 0.0000000E+00 9 Mg++ 0.7456359E+00 0.2015015E-06 0.7456357E+00 0.0000000E+00 10 Fe++ 0.7066746E-01 0.2062782E-04 0.7064683E-01 0.0000000E+00 11 Na+ 0.4139198E-03 0.4139198E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.990325E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 65.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1103E-02 -2.957 0.5605 -0.251 0.7568 0.1456 brucite 0.6801E-01 -1.167 3.967 0.598 5.356 1.675 greenalite 0.1177E-01 -1.929 4.374 0.641 5.906 1.410 lizardite 0.2259 -0.646 62.59 1.797 84.52 24.05 magnetite 0.1087E-01 -1.964 2.517 0.401 3.399 0.4841 troilite-low 0.5202E-03 -3.284 0.4572E-01 -1.340 0.6174E-01 0.9457E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4951E-01 0.4951E-01 1.0000 -1.305 lizardite 0.9505E+00 0.9505E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 74.056498 g Volume = 27.770131 cm3 Porosity: -2.0976% V(tot) - V(min): -.57053E+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: 65.4990000 g log = 1.8162 Original solution: 999.9993000 g Original solution / Rock added: 15.27 (Water/Rock Ratio), log = 1.1838 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.2197 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4783E-02 0.7883 0.3099E-01 0.3931E-01 CO2,gas 0.3437E-29 1.0979 0.3101E-28 0.2825E-28 CH4,gas 0.1175E-02 1.1424 0.1103E-01 0.9658E-02 H2,gas 0.9940E+00 1.0054 0.8215E+01 0.8171E+01 H2S,gas 0.2246E-09 0.9451 0.1745E-08 0.1846E-08 S2,gas 0.2138E-45 1.0000 0.1757E-44 0.1757E-44 CO,gas 0.9638E-32 1.0000 0.7922E-31 0.7922E-31 SO3,gas 0.1638E-78 1.0000 0.1346E-77 0.1346E-77 O2,gas 0.2624E-19 1.0000 0.2157E-18 0.2157E-18 SO2,gas 0.1877E-48 1.0000 0.1543E-47 0.1543E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.32 -29.51 -9.836 0.40258E+05 -28.508 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40346E+04 -1.957 4 H2,gas 9.42 9.33 -0.09 -0.049 0.11650E+03 0.915 5 H2S,gas -6.90 -16.66 -9.76 -4.879 0.13313E+05 -8.758 6 S2,gas -6.24 -51.99 -45.76 -7.039 0.62423E+05 -44.755 7 CO,gas 5.11 -26.99 -32.10 -9.877 0.43795E+05 -31.101 8 SO3,gas 24.88 -53.99 -78.87 -19.718 0.10760E+06 -77.871 9 O2,gas 66.26 -18.67 -84.92 -56.616 0.11586E+06 -83.924 10 SO2,gas 4.15 -44.66 -48.81 -13.016 0.66593E+05 -47.812 11 HCl,gas 7.30 -15.56 -22.87 -11.433 0.31197E+05 -22.867 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13548E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15661E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31199E+04 36 hedenbergite 19.24 15.61 -3.63 -0.363 0.49486E+04 42 fayalite 19.91 16.31 -3.60 -0.515 0.49137E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65725E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27537E+04 50 iron 24.46 21.99 -2.46 -0.519 0.33620E+04 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53788E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49064E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.778 0.42464E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.250 0.92570E+03 91 walstromite 14.76 11.96 -2.80 -0.559 0.38137E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20046E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30156E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39280E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47853E+04 102 portlandite 22.80 20.97 -1.84 -0.367 0.25048E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39263E+04 106 ferrous-oxide 13.53 12.66 -0.88 -0.219 0.11959E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 65.4990000 g New total amount of reactant added: 66.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4087E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 66.4990000 Water: Moles liquid = 0.5495E+02 kg liquid = 0.9899E+00 Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999 Stoichiometric ionic strength = .5432703E-02 Osmotic coef. = 0.9481 True ionic strength = .1119486E-01 Chg. balance for total moles = -.4087E-13 Max. difference allowed = 0.1983E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17547E-11 -11.7558 0.15537E-11 -11.8086 0.88545E+00 -0.0528 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20007E-03 -3.6988 0.17635E-03 -3.7536 0.88142E+00 -0.0548 4 SO4-- 0.62774E-30 -30.2022 0.40315E-30 -30.3945 0.64222E+00 -0.1923 5 HCO3- 0.33601E-24 -24.4736 0.29628E-24 -24.5283 0.88175E+00 -0.0547 6 HS- 0.15835E-04 -4.8004 0.13958E-04 -4.8552 0.88144E+00 -0.0548 7 H4SiO4 0.98517E-09 -9.0065 0.98517E-09 -9.0065 0.10000E+01 0.0000 8 Ca++ 0.35111E-02 -2.4546 0.22478E-02 -2.6482 0.64019E+00 -0.1937 9 Mg++ 0.10336E-06 -6.9857 0.66069E-07 -7.1800 0.63924E+00 -0.1943 10 Fe++ 0.17220E-10 -10.7640 0.11011E-10 -10.9582 0.63945E+00 -0.1942 11 Na+ 0.42056E-03 -3.3762 0.37061E-03 -3.4311 0.88122E+00 -0.0549 12 HSiO3- 0.10386E-06 -6.9836 0.91543E-07 -7.0384 0.88142E+00 -0.0548 13 Ca(HSiO3)+ 0.23828E-08 -8.6229 0.21011E-08 -8.6776 0.88177E+00 -0.0546 14 Mg(HSiO3)+ 0.12455E-12 -12.9047 0.10982E-12 -12.9593 0.88177E+00 -0.0546 15 NaHSiO3,aq 0.22930E-08 -8.6396 0.22930E-08 -8.6396 0.10000E+01 0.0000 16 CH4,aq 0.13204E-04 -4.8793 0.13187E-04 -4.8798 0.99874E+00 -0.0005 17 C2H6,aq 0.17422E-19 -19.7589 0.17400E-19 -19.7595 0.99874E+00 -0.0005 26 CaCl+ 0.22887E-06 -6.6404 0.20181E-06 -6.6951 0.88177E+00 -0.0546 27 CaCl2,aq 0.15782E-10 -10.8018 0.15782E-10 -10.8018 0.10000E+01 0.0000 28 CaOH+ 0.24032E-03 -3.6192 0.21191E-03 -3.6739 0.88177E+00 -0.0546 30 HCl,aq 0.53739E-16 -16.2697 0.53739E-16 -16.2697 0.10000E+01 0.0000 35 FeCl+ 0.15194E-14 -14.8183 0.13398E-14 -14.8730 0.88177E+00 -0.0546 38 FeO,aq 0.18005E-07 -7.7446 0.18005E-07 -7.7446 0.10000E+01 0.0000 39 FeOH+ 0.39102E-08 -8.4078 0.34480E-08 -8.4624 0.88177E+00 -0.0546 40 HFeO2- 0.20888E-04 -4.6801 0.18411E-04 -4.7349 0.88142E+00 -0.0548 41 FeO+ 0.61846E-18 -18.2087 0.54534E-18 -18.2633 0.88177E+00 -0.0546 43 FeO2- 0.27176E-10 -10.5658 0.23953E-10 -10.6206 0.88142E+00 -0.0548 44 HFeO2,aq 0.14870E-12 -12.8277 0.14870E-12 -12.8277 0.10000E+01 0.0000 45 H2,aq 0.64463E-02 -2.1907 0.64382E-02 -2.1912 0.99874E+00 -0.0005 48 MgCl+ 0.96615E-11 -11.0150 0.85193E-11 -11.0696 0.88177E+00 -0.0546 49 MgOH+ 0.10001E-06 -7.0000 0.88184E-07 -7.0546 0.88177E+00 -0.0546 50 NaCl,aq 0.10892E-07 -7.9629 0.10892E-07 -7.9629 0.10000E+01 0.0000 51 NaOH,aq 0.14957E-05 -5.8251 0.14957E-05 -5.8251 0.10000E+01 0.0000 53 OH- 0.74467E-02 -2.1280 0.65627E-02 -2.1829 0.88128E+00 -0.0549 56 H2S,aq 0.21010E-09 -9.6776 0.20983E-09 -9.6781 0.99874E+00 -0.0005 Charge balance for all species = -.4392E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1754735E-11 -.9363052E-02 -.9434457E+01 0.0000 2 H2O 0.1000000E+01 0.5552244E+02 0.9999421E+06 0.0000 3 Cl- 0.2000736E-03 0.2003134E-03 0.7099500E+01 8.0550 4 SO4-- 0.6277407E-30 -.1624781E-02 -.1560305E+03 -6.7773 5 HCO3- 0.3360093E-24 0.1320384E-04 0.8054103E+00 -12.7197 6 HS- 0.1583542E-04 0.1640616E-02 0.5424158E+02 6.9534 7 H4SiO4 0.9851747E-09 0.1095200E-06 0.1052328E-01 -9.0065 8 Ca++ 0.3511112E-02 0.3751661E-02 0.1503123E+03 20.9690 9 Mg++ 0.1033553E-06 0.2033723E-06 0.4942849E-02 16.4372 10 Fe++ 0.1722006E-10 0.2091043E-04 0.1167421E+01 12.6591 11 Na+ 0.4205646E-03 0.4220735E-03 0.9700366E+01 8.3775 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1670033E+01 -.9268147E-02 -.1660765E+01 0.0000000E+00 2 H2O 0.5537125E+02 0.5495966E+02 0.4115908E+00 0.0000000E+00 3 Cl- 0.1982830E-03 0.1982830E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1420705E-02 -.1608312E-02 0.3029017E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8770362E-03 0.1623987E-02 -.2501023E-02 0.0000000E+00 7 H4SiO4 0.4859031E+00 0.1084099E-06 0.4859030E+00 0.0000000E+00 8 Ca++ 0.7129200E-02 0.3713634E-02 0.3415566E-02 0.0000000E+00 9 Mg++ 0.7570199E+00 0.2013109E-06 0.7570197E+00 0.0000000E+00 10 Fe++ 0.7174637E-01 0.2069848E-04 0.7172567E-01 0.0000000E+00 11 Na+ 0.4177954E-03 0.4177954E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2220E-15 Mass of aqueous solution: 0.990172E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 66.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1139E-02 -2.944 0.5786 -0.238 0.7695 0.1503 brucite 0.6928E-01 -1.159 4.041 0.606 5.374 1.706 greenalite 0.1200E-01 -1.921 4.459 0.649 5.930 1.437 lizardite 0.2292 -0.640 63.53 1.803 84.48 24.41 magnetite 0.1098E-01 -1.959 2.541 0.405 3.380 0.4887 troilite-low 0.5280E-03 -3.277 0.4641E-01 -1.333 0.6173E-01 0.9599E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4973E-01 0.4973E-01 1.0000 -1.303 lizardite 0.9503E+00 0.9503E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 75.192815 g Volume = 28.197229 cm3 Porosity: -2.1654% V(tot) - V(min): -.59763E+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: 66.4990000 g log = 1.8228 Original solution: 999.9993000 g Original solution / Rock added: 15.04 (Water/Rock Ratio), log = 1.1772 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.2928 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4751E-02 0.7866 0.3099E-01 0.3940E-01 CO2,gas 0.3283E-29 1.0993 0.2993E-28 0.2723E-28 CH4,gas 0.1163E-02 1.1441 0.1103E-01 0.9645E-02 H2,gas 0.9941E+00 1.0055 0.8289E+01 0.8244E+01 H2S,gas 0.2221E-09 0.9446 0.1740E-08 0.1842E-08 S2,gas 0.2069E-45 1.0000 0.1716E-44 0.1716E-44 CO,gas 0.9302E-32 1.0000 0.7714E-31 0.7714E-31 SO3,gas 0.1562E-78 1.0000 0.1295E-77 0.1295E-77 O2,gas 0.2555E-19 1.0000 0.2118E-18 0.2118E-18 SO2,gas 0.1805E-48 1.0000 0.1497E-47 0.1497E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.34 -29.52 -9.841 0.40279E+05 -28.524 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40345E+04 -1.957 4 H2,gas 9.42 9.34 -0.08 -0.047 0.11120E+03 0.918 5 H2S,gas -6.90 -16.66 -9.76 -4.880 0.13315E+05 -8.759 6 S2,gas -6.24 -52.00 -45.77 -7.041 0.62437E+05 -44.765 7 CO,gas 5.11 -27.00 -32.11 -9.881 0.43811E+05 -31.113 8 SO3,gas 24.88 -54.01 -78.89 -19.722 0.10763E+06 -77.888 9 O2,gas 66.26 -18.67 -84.93 -56.621 0.11587E+06 -83.932 10 SO2,gas 4.15 -44.67 -48.82 -13.020 0.66611E+05 -47.825 11 HCl,gas 7.30 -15.56 -22.86 -11.432 0.31194E+05 -22.865 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13551E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15666E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31194E+04 36 hedenbergite 19.24 15.62 -3.63 -0.363 0.49464E+04 42 fayalite 19.91 16.31 -3.60 -0.514 0.49103E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65726E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27555E+04 50 iron 24.46 22.00 -2.46 -0.518 0.33550E+04 59 magnesioferrite 36.36 32.42 -3.94 -0.322 0.53806E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49058E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.778 0.42447E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.74 -0.68 -0.250 0.92658E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38131E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20041E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30150E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39289E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47842E+04 102 portlandite 22.80 20.97 -1.84 -0.367 0.25041E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39259E+04 106 ferrous-oxide 13.53 12.66 -0.88 -0.219 0.11941E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 66.4990000 g New total amount of reactant added: 67.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4106E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 67.4990000 Water: Moles liquid = 0.5494E+02 kg liquid = 0.9897E+00 Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999 Stoichiometric ionic strength = .5415556E-02 Osmotic coef. = 0.9481 True ionic strength = .1120081E-01 Chg. balance for total moles = -.4106E-13 Max. difference allowed = 0.1992E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17538E-11 -11.7560 0.15529E-11 -11.8089 0.88543E+00 -0.0528 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20102E-03 -3.6968 0.17718E-03 -3.7516 0.88139E+00 -0.0548 4 SO4-- 0.60508E-30 -30.2182 0.38855E-30 -30.4105 0.64215E+00 -0.1924 5 HCO3- 0.32467E-24 -24.4886 0.28627E-24 -24.5432 0.88173E+00 -0.0547 6 HS- 0.15798E-04 -4.8014 0.13925E-04 -4.8562 0.88142E+00 -0.0548 7 H4SiO4 0.98496E-09 -9.0066 0.98496E-09 -9.0066 0.10000E+01 0.0000 8 Ca++ 0.35117E-02 -2.4545 0.22479E-02 -2.6482 0.64012E+00 -0.1937 9 Mg++ 0.10325E-06 -6.9861 0.65995E-07 -7.1805 0.63918E+00 -0.1944 10 Fe++ 0.17253E-10 -10.7631 0.11031E-10 -10.9574 0.63939E+00 -0.1942 11 Na+ 0.42453E-03 -3.3721 0.37409E-03 -3.4270 0.88119E+00 -0.0549 12 HSiO3- 0.10390E-06 -6.9834 0.91574E-07 -7.0382 0.88139E+00 -0.0548 13 Ca(HSiO3)+ 0.23839E-08 -8.6227 0.21020E-08 -8.6774 0.88175E+00 -0.0547 14 Mg(HSiO3)+ 0.12445E-12 -12.9050 0.10974E-12 -12.9596 0.88175E+00 -0.0547 15 NaHSiO3,aq 0.23153E-08 -8.6354 0.23153E-08 -8.6354 0.10000E+01 0.0000 16 CH4,aq 0.13206E-04 -4.8792 0.13189E-04 -4.8798 0.99875E+00 -0.0005 17 C2H6,aq 0.17275E-19 -19.7626 0.17253E-19 -19.7631 0.99875E+00 -0.0005 26 CaCl+ 0.22997E-06 -6.6383 0.20277E-06 -6.6930 0.88175E+00 -0.0547 27 CaCl2,aq 0.15932E-10 -10.7977 0.15932E-10 -10.7977 0.10000E+01 0.0000 28 CaOH+ 0.24048E-03 -3.6189 0.21204E-03 -3.6736 0.88175E+00 -0.0547 30 HCl,aq 0.53962E-16 -16.2679 0.53962E-16 -16.2679 0.10000E+01 0.0000 35 FeCl+ 0.15293E-14 -14.8155 0.13485E-14 -14.8701 0.88175E+00 -0.0547 38 FeO,aq 0.18058E-07 -7.7433 0.18058E-07 -7.7433 0.10000E+01 0.0000 39 FeOH+ 0.39196E-08 -8.4068 0.34561E-08 -8.4614 0.88175E+00 -0.0547 40 HFeO2- 0.20962E-04 -4.6786 0.18476E-04 -4.7334 0.88139E+00 -0.0548 41 FeO+ 0.61723E-18 -18.2096 0.54424E-18 -18.2642 0.88175E+00 -0.0547 43 FeO2- 0.27152E-10 -10.5662 0.23931E-10 -10.6210 0.88139E+00 -0.0548 44 HFeO2,aq 0.14848E-12 -12.8283 0.14848E-12 -12.8283 0.10000E+01 0.0000 45 H2,aq 0.65030E-02 -2.1869 0.64949E-02 -2.1874 0.99875E+00 -0.0005 48 MgCl+ 0.96964E-11 -11.0134 0.85498E-11 -11.0680 0.88175E+00 -0.0547 49 MgOH+ 0.99954E-07 -7.0002 0.88135E-07 -7.0549 0.88175E+00 -0.0547 50 NaCl,aq 0.11046E-07 -7.9568 0.11046E-07 -7.9568 0.10000E+01 0.0000 51 NaOH,aq 0.15106E-05 -5.8208 0.15106E-05 -5.8208 0.10000E+01 0.0000 53 OH- 0.74511E-02 -2.1278 0.65664E-02 -2.1827 0.88126E+00 -0.0549 56 H2S,aq 0.20948E-09 -9.6789 0.20922E-09 -9.6794 0.99875E+00 -0.0005 Charge balance for all species = -.4345E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1753795E-11 -.9381982E-02 -.9453529E+01 0.0000 2 H2O 0.1000000E+01 0.5552250E+02 0.9999429E+06 0.0000 3 Cl- 0.2010198E-03 0.2012608E-03 0.7133077E+01 8.0573 4 SO4-- 0.6050802E-30 -.1638963E-02 -.1573923E+03 -6.7928 5 HCO3- 0.3246749E-24 0.1320589E-04 0.8055351E+00 -12.7343 6 HS- 0.1579846E-04 0.1654761E-02 0.5470922E+02 6.9527 7 H4SiO4 0.9849571E-09 0.1095812E-06 0.1052916E-01 -9.0066 8 Ca++ 0.3511719E-02 0.3752428E-02 0.1503429E+03 20.9695 9 Mg++ 0.1032501E-06 0.2032139E-06 0.4938997E-02 16.4372 10 Fe++ 0.1725285E-10 0.2098387E-04 0.1171521E+01 12.6604 11 Na+ 0.4245310E-03 0.4260550E-03 0.9791867E+01 8.3818 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1695147E+01 -.9285444E-02 -.1685861E+01 0.0000000E+00 2 H2O 0.5536920E+02 0.5495119E+02 0.4180119E+00 0.0000000E+00 3 Cl- 0.1991899E-03 0.1991899E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1441686E-02 -.1622098E-02 0.3063784E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.8902249E-03 0.1637734E-02 -.2527959E-02 0.0000000E+00 7 H4SiO4 0.4932101E+00 0.1084536E-06 0.4932100E+00 0.0000000E+00 8 Ca++ 0.7236190E-02 0.3713816E-02 0.3522374E-02 0.0000000E+00 9 Mg++ 0.7684038E+00 0.2011229E-06 0.7684036E+00 0.0000000E+00 10 Fe++ 0.7282527E-01 0.2076795E-04 0.7280451E-01 0.0000000E+00 11 Na+ 0.4216710E-03 0.4216710E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1388E-15 Mass of aqueous solution: 0.990019E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 67.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1174E-02 -2.930 0.5967 -0.224 0.7817 0.1550 brucite 0.7055E-01 -1.152 4.115 0.614 5.391 1.738 greenalite 0.1223E-01 -1.913 4.545 0.658 5.954 1.465 lizardite 0.2326 -0.633 64.46 1.809 84.45 24.76 magnetite 0.1108E-01 -1.955 2.565 0.409 3.361 0.4933 troilite-low 0.5358E-03 -3.271 0.4710E-01 -1.327 0.6171E-01 0.9742E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.4993E-01 0.4993E-01 1.0000 -1.302 lizardite 0.9501E+00 0.9501E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 76.329160 g Volume = 28.624357 cm3 Porosity: -2.2313% V(tot) - V(min): -.62476E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 67.4990000 g log = 1.8293 Original solution: 999.9993000 g Original solution / Rock added: 14.82 (Water/Rock Ratio), log = 1.1707 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.3650 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4721E-02 0.7848 0.3099E-01 0.3949E-01 CO2,gas 0.3139E-29 1.1006 0.2890E-28 0.2626E-28 CH4,gas 0.1152E-02 1.1458 0.1104E-01 0.9632E-02 H2,gas 0.9941E+00 1.0055 0.8362E+01 0.8316E+01 H2S,gas 0.2197E-09 0.9442 0.1735E-08 0.1837E-08 S2,gas 0.2004E-45 1.0000 0.1676E-44 0.1676E-44 CO,gas 0.8984E-32 1.0000 0.7515E-31 0.7515E-31 SO3,gas 0.1491E-78 1.0000 0.1247E-77 0.1247E-77 O2,gas 0.2488E-19 1.0000 0.2082E-18 0.2082E-18 SO2,gas 0.1738E-48 1.0000 0.1454E-47 0.1454E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.35 -29.54 -9.846 0.40300E+05 -28.539 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40344E+04 -1.957 4 H2,gas 9.42 9.34 -0.08 -0.044 0.10601E+03 0.922 5 H2S,gas -6.90 -16.67 -9.76 -4.880 0.13316E+05 -8.761 6 S2,gas -6.24 -52.01 -45.78 -7.042 0.62451E+05 -44.776 7 CO,gas 5.11 -27.01 -32.12 -9.884 0.43826E+05 -31.124 8 SO3,gas 24.88 -54.03 -78.90 -19.726 0.10765E+06 -77.904 9 O2,gas 66.26 -18.68 -84.94 -56.626 0.11588E+06 -83.940 10 SO2,gas 4.15 -44.69 -48.84 -13.023 0.66628E+05 -47.837 11 HCl,gas 7.30 -15.56 -22.86 -11.432 0.31192E+05 -22.863 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13554E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15671E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31190E+04 36 hedenbergite 19.24 15.62 -3.62 -0.362 0.49442E+04 42 fayalite 19.91 16.31 -3.60 -0.514 0.49069E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65728E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27572E+04 50 iron 24.46 22.00 -2.45 -0.517 0.33480E+04 59 magnesioferrite 36.36 32.42 -3.95 -0.322 0.53823E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49052E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.778 0.42430E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.250 0.92744E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38125E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20035E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30144E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39297E+04 101 jennite 29.46 25.95 -3.51 -0.452 0.47832E+04 102 portlandite 22.80 20.97 -1.83 -0.367 0.25034E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39254E+04 106 ferrous-oxide 13.53 12.66 -0.87 -0.219 0.11924E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 67.4990000 g New total amount of reactant added: 68.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4126E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 68.4990000 Water: Moles liquid = 0.5493E+02 kg liquid = 0.9896E+00 Moles total = 0.5537E+02 kg total = 0.9975E+00 Activity = 0.9999 Stoichiometric ionic strength = .5398584E-02 Osmotic coef. = 0.9482 True ionic strength = .1120667E-01 Chg. balance for total moles = -.4126E-13 Max. difference allowed = 0.2001E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17529E-11 -11.7563 0.15520E-11 -11.8091 0.88541E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20197E-03 -3.6947 0.17801E-03 -3.7496 0.88137E+00 -0.0548 4 SO4-- 0.58367E-30 -30.2338 0.37477E-30 -30.4262 0.64209E+00 -0.1924 5 HCO3- 0.31394E-24 -24.5032 0.27680E-24 -24.5578 0.88170E+00 -0.0547 6 HS- 0.15762E-04 -4.8024 0.13893E-04 -4.8572 0.88140E+00 -0.0548 7 H4SiO4 0.98474E-09 -9.0067 0.98474E-09 -9.0067 0.10000E+01 0.0000 8 Ca++ 0.35123E-02 -2.4544 0.22481E-02 -2.6482 0.64006E+00 -0.1938 9 Mg++ 0.10315E-06 -6.9865 0.65922E-07 -7.1810 0.63911E+00 -0.1944 10 Fe++ 0.17285E-10 -10.7623 0.11051E-10 -10.9566 0.63932E+00 -0.1943 11 Na+ 0.42850E-03 -3.3681 0.37758E-03 -3.4230 0.88117E+00 -0.0549 12 HSiO3- 0.10393E-06 -6.9832 0.91605E-07 -7.0381 0.88137E+00 -0.0548 13 Ca(HSiO3)+ 0.23849E-08 -8.6225 0.21028E-08 -8.6772 0.88173E+00 -0.0547 14 Mg(HSiO3)+ 0.12436E-12 -12.9053 0.10965E-12 -12.9600 0.88173E+00 -0.0547 15 NaHSiO3,aq 0.23377E-08 -8.6312 0.23377E-08 -8.6312 0.10000E+01 0.0000 16 CH4,aq 0.13208E-04 -4.8792 0.13191E-04 -4.8797 0.99875E+00 -0.0005 17 C2H6,aq 0.17133E-19 -19.7662 0.17111E-19 -19.7667 0.99875E+00 -0.0005 26 CaCl+ 0.23106E-06 -6.6363 0.20374E-06 -6.6909 0.88173E+00 -0.0547 27 CaCl2,aq 0.16083E-10 -10.7936 0.16083E-10 -10.7936 0.10000E+01 0.0000 28 CaOH+ 0.24063E-03 -3.6186 0.21217E-03 -3.6733 0.88173E+00 -0.0547 30 HCl,aq 0.54184E-16 -16.2661 0.54184E-16 -16.2661 0.10000E+01 0.0000 35 FeCl+ 0.15393E-14 -14.8127 0.13572E-14 -14.8674 0.88173E+00 -0.0547 38 FeO,aq 0.18110E-07 -7.7421 0.18110E-07 -7.7421 0.10000E+01 0.0000 39 FeOH+ 0.39288E-08 -8.4057 0.34641E-08 -8.4604 0.88173E+00 -0.0547 40 HFeO2- 0.21034E-04 -4.6771 0.18539E-04 -4.7319 0.88137E+00 -0.0548 41 FeO+ 0.61602E-18 -18.2104 0.54316E-18 -18.2651 0.88173E+00 -0.0547 43 FeO2- 0.27129E-10 -10.5666 0.23910E-10 -10.6214 0.88137E+00 -0.0548 44 HFeO2,aq 0.14827E-12 -12.8290 0.14827E-12 -12.8290 0.10000E+01 0.0000 45 H2,aq 0.65591E-02 -2.1832 0.65509E-02 -2.1837 0.99875E+00 -0.0005 48 MgCl+ 0.97313E-11 -11.0118 0.85804E-11 -11.0665 0.88173E+00 -0.0547 49 MgOH+ 0.99901E-07 -7.0004 0.88086E-07 -7.0551 0.88173E+00 -0.0547 50 NaCl,aq 0.11201E-07 -7.9507 0.11201E-07 -7.9507 0.10000E+01 0.0000 51 NaOH,aq 0.15256E-05 -5.8166 0.15256E-05 -5.8166 0.10000E+01 0.0000 53 OH- 0.74554E-02 -2.1275 0.65700E-02 -2.1824 0.88124E+00 -0.0549 56 H2S,aq 0.20888E-09 -9.6801 0.20862E-09 -9.6806 0.99875E+00 -0.0005 Charge balance for all species = -.4387E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1752869E-11 -.9400683E-02 -.9472369E+01 0.0000 2 H2O 0.1000000E+01 0.5552256E+02 0.9999436E+06 0.0000 3 Cl- 0.2019663E-03 0.2022086E-03 0.7166665E+01 8.0595 4 SO4-- 0.5836694E-30 -.1652983E-02 -.1587386E+03 -6.8080 5 HCO3- 0.3139395E-24 0.1320794E-04 0.8056599E+00 -12.7487 6 HS- 0.1576237E-04 0.1668745E-02 0.5517153E+02 6.9519 7 H4SiO4 0.9847431E-09 0.1096419E-06 0.1053499E-01 -9.0067 8 Ca++ 0.3512297E-02 0.3753162E-02 0.1503723E+03 20.9700 9 Mg++ 0.1031465E-06 0.2030579E-06 0.4935203E-02 16.4372 10 Fe++ 0.1728494E-10 0.2105616E-04 0.1175557E+01 12.6616 11 Na+ 0.4284986E-03 0.4300377E-03 0.9883396E+01 8.3861 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1720261E+01 -.9302508E-02 -.1710958E+01 0.0000000E+00 2 H2O 0.5536715E+02 0.5494271E+02 0.4244351E+00 0.0000000E+00 3 Cl- 0.2000968E-03 0.2000968E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1462666E-02 -.1635720E-02 0.3098386E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9034136E-03 0.1651318E-02 -.2554731E-02 0.0000000E+00 7 H4SiO4 0.5005170E+00 0.1084969E-06 0.5005169E+00 0.0000000E+00 8 Ca++ 0.7343180E-02 0.3713966E-02 0.3629214E-02 0.0000000E+00 9 Mg++ 0.7797877E+00 0.2009372E-06 0.7797875E+00 0.0000000E+00 10 Fe++ 0.7390418E-01 0.2083626E-04 0.7388335E-01 0.0000000E+00 11 Na+ 0.4255466E-03 0.4255466E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.5551E-16 Mass of aqueous solution: 0.989865E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 68.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1210E-02 -2.917 0.6148 -0.211 0.7936 0.1597 brucite 0.7182E-01 -1.144 4.190 0.622 5.408 1.769 greenalite 0.1246E-01 -1.905 4.630 0.666 5.977 1.492 lizardite 0.2360 -0.627 65.39 1.816 84.42 25.12 magnetite 0.1118E-01 -1.951 2.589 0.413 3.342 0.4979 troilite-low 0.5437E-03 -3.265 0.4779E-01 -1.321 0.6169E-01 0.9884E-02 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5014E-01 0.5014E-01 1.0000 -1.300 lizardite 0.9499E+00 0.9499E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 77.465533 g Volume = 29.051514 cm3 Porosity: -2.2955% V(tot) - V(min): -.65191E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 68.4990000 g log = 1.8357 Original solution: 999.9993000 g Original solution / Rock added: 14.60 (Water/Rock Ratio), log = 1.1643 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.4364 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4691E-02 0.7831 0.3099E-01 0.3958E-01 CO2,gas 0.3004E-29 1.1020 0.2793E-28 0.2534E-28 CH4,gas 0.1140E-02 1.1475 0.1104E-01 0.9620E-02 H2,gas 0.9942E+00 1.0056 0.8434E+01 0.8387E+01 H2S,gas 0.2173E-09 0.9437 0.1730E-08 0.1833E-08 S2,gas 0.1942E-45 1.0000 0.1638E-44 0.1638E-44 CO,gas 0.8682E-32 1.0000 0.7325E-31 0.7325E-31 SO3,gas 0.1424E-78 1.0000 0.1201E-77 0.1201E-77 O2,gas 0.2425E-19 1.0000 0.2046E-18 0.2046E-18 SO2,gas 0.1675E-48 1.0000 0.1413E-47 0.1413E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.37 -29.55 -9.851 0.40320E+05 -28.554 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40343E+04 -1.957 4 H2,gas 9.42 9.34 -0.07 -0.042 0.10092E+03 0.926 5 H2S,gas -6.90 -16.67 -9.76 -4.881 0.13318E+05 -8.762 6 S2,gas -6.24 -52.02 -45.79 -7.044 0.62465E+05 -44.786 7 CO,gas 5.11 -27.02 -32.14 -9.888 0.43842E+05 -31.135 8 SO3,gas 24.88 -54.04 -78.92 -19.730 0.10767E+06 -77.920 9 O2,gas 66.26 -18.69 -84.95 -56.631 0.11589E+06 -83.947 10 SO2,gas 4.15 -44.70 -48.85 -13.027 0.66645E+05 -47.850 11 HCl,gas 7.30 -15.56 -22.86 -11.431 0.31189E+05 -22.861 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13556E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15677E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31185E+04 36 hedenbergite 19.24 15.62 -3.62 -0.362 0.49421E+04 42 fayalite 19.91 16.32 -3.59 -0.513 0.49037E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65729E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27589E+04 50 iron 24.46 22.01 -2.45 -0.516 0.33413E+04 59 magnesioferrite 36.36 32.42 -3.95 -0.322 0.53840E+04 62 monticellite 32.00 28.40 -3.60 -0.514 0.49046E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.777 0.42413E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.250 0.92828E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38120E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20029E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30139E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39306E+04 101 jennite 29.46 25.95 -3.51 -0.451 0.47821E+04 102 portlandite 22.80 20.97 -1.83 -0.367 0.25027E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39250E+04 106 ferrous-oxide 13.53 12.66 -0.87 -0.218 0.11907E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 68.4990000 g New total amount of reactant added: 69.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4101E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 69.4990000 Water: Moles liquid = 0.5492E+02 kg liquid = 0.9894E+00 Moles total = 0.5537E+02 kg total = 0.9974E+00 Activity = 0.9999 Stoichiometric ionic strength = .5381787E-02 Osmotic coef. = 0.9483 True ionic strength = .1121244E-01 Chg. balance for total moles = -.4101E-13 Max. difference allowed = 0.2010E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17520E-11 -11.7565 0.15512E-11 -11.8093 0.88539E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20291E-03 -3.6927 0.17884E-03 -3.7475 0.88135E+00 -0.0549 4 SO4-- 0.56342E-30 -30.2492 0.36173E-30 -30.4416 0.64203E+00 -0.1924 5 HCO3- 0.30376E-24 -24.5175 0.26782E-24 -24.5722 0.88168E+00 -0.0547 6 HS- 0.15727E-04 -4.8034 0.13862E-04 -4.8582 0.88138E+00 -0.0548 7 H4SiO4 0.98453E-09 -9.0068 0.98453E-09 -9.0068 0.10000E+01 0.0000 8 Ca++ 0.35128E-02 -2.4543 0.22482E-02 -2.6482 0.64000E+00 -0.1938 9 Mg++ 0.10304E-06 -6.9870 0.65851E-07 -7.1814 0.63905E+00 -0.1945 10 Fe++ 0.17316E-10 -10.7615 0.11070E-10 -10.9559 0.63926E+00 -0.1943 11 Na+ 0.43247E-03 -3.3640 0.38107E-03 -3.4190 0.88115E+00 -0.0550 12 HSiO3- 0.10397E-06 -6.9831 0.91635E-07 -7.0379 0.88135E+00 -0.0549 13 Ca(HSiO3)+ 0.23859E-08 -8.6224 0.21036E-08 -8.6770 0.88171E+00 -0.0547 14 Mg(HSiO3)+ 0.12427E-12 -12.9056 0.10957E-12 -12.9603 0.88171E+00 -0.0547 15 NaHSiO3,aq 0.23600E-08 -8.6271 0.23600E-08 -8.6271 0.10000E+01 0.0000 16 CH4,aq 0.13210E-04 -4.8791 0.13194E-04 -4.8796 0.99875E+00 -0.0005 17 C2H6,aq 0.16994E-19 -19.7697 0.16973E-19 -19.7702 0.99875E+00 -0.0005 26 CaCl+ 0.23216E-06 -6.6342 0.20470E-06 -6.6889 0.88171E+00 -0.0547 27 CaCl2,aq 0.16234E-10 -10.7896 0.16234E-10 -10.7896 0.10000E+01 0.0000 28 CaOH+ 0.24078E-03 -3.6184 0.21230E-03 -3.6731 0.88171E+00 -0.0547 30 HCl,aq 0.54407E-16 -16.2643 0.54407E-16 -16.2643 0.10000E+01 0.0000 35 FeCl+ 0.15491E-14 -14.8099 0.13659E-14 -14.8646 0.88171E+00 -0.0547 38 FeO,aq 0.18161E-07 -7.7409 0.18161E-07 -7.7409 0.10000E+01 0.0000 39 FeOH+ 0.39378E-08 -8.4048 0.34720E-08 -8.4594 0.88171E+00 -0.0547 40 HFeO2- 0.21105E-04 -4.6756 0.18601E-04 -4.7305 0.88135E+00 -0.0549 41 FeO+ 0.61484E-18 -18.2112 0.54211E-18 -18.2659 0.88171E+00 -0.0547 43 FeO2- 0.27106E-10 -10.5669 0.23890E-10 -10.6218 0.88135E+00 -0.0549 44 HFeO2,aq 0.14806E-12 -12.8296 0.14806E-12 -12.8296 0.10000E+01 0.0000 45 H2,aq 0.66145E-02 -2.1795 0.66063E-02 -2.1800 0.99875E+00 -0.0005 48 MgCl+ 0.97663E-11 -11.0103 0.86110E-11 -11.0649 0.88171E+00 -0.0547 49 MgOH+ 0.99850E-07 -7.0007 0.88038E-07 -7.0553 0.88171E+00 -0.0547 50 NaCl,aq 0.11357E-07 -7.9447 0.11357E-07 -7.9447 0.10000E+01 0.0000 51 NaOH,aq 0.15405E-05 -5.8123 0.15405E-05 -5.8123 0.10000E+01 0.0000 53 OH- 0.74596E-02 -2.1273 0.65736E-02 -2.1822 0.88122E+00 -0.0549 56 H2S,aq 0.20830E-09 -9.6813 0.20804E-09 -9.6819 0.99875E+00 -0.0005 Charge balance for all species = -.4350E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1751956E-11 -.9419161E-02 -.9490984E+01 0.0000 2 H2O 0.1000000E+01 0.5552262E+02 0.9999444E+06 0.0000 3 Cl- 0.2029131E-03 0.2031566E-03 0.7200263E+01 8.0618 4 SO4-- 0.5634193E-30 -.1666844E-02 -.1600697E+03 -6.8229 5 HCO3- 0.3037620E-24 0.1320999E-04 0.8057848E+00 -12.7628 6 HS- 0.1572712E-04 0.1682571E-02 0.5562863E+02 6.9512 7 H4SiO4 0.9845324E-09 0.1097021E-06 0.1054077E-01 -9.0068 8 Ca++ 0.3512847E-02 0.3753864E-02 0.1504004E+03 20.9705 9 Mg++ 0.1030445E-06 0.2029042E-06 0.4931466E-02 16.4372 10 Fe++ 0.1731637E-10 0.2112734E-04 0.1179530E+01 12.6628 11 Na+ 0.4324674E-03 0.4340216E-03 0.9974954E+01 8.3903 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1745374E+01 -.9319344E-02 -.1736055E+01 0.0000000E+00 2 H2O 0.5536510E+02 0.5493424E+02 0.4308604E+00 0.0000000E+00 3 Cl- 0.2010037E-03 0.2010037E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1483647E-02 -.1649180E-02 0.3132827E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9166023E-03 0.1664741E-02 -.2581343E-02 0.0000000E+00 7 H4SiO4 0.5078239E+00 0.1085396E-06 0.5078238E+00 0.0000000E+00 8 Ca++ 0.7450170E-02 0.3714084E-02 0.3736086E-02 0.0000000E+00 9 Mg++ 0.7911717E+00 0.2007540E-06 0.7911715E+00 0.0000000E+00 10 Fe++ 0.7498309E-01 0.2090345E-04 0.7496219E-01 0.0000000E+00 11 Na+ 0.4294222E-03 0.4294222E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3608E-15 Mass of aqueous solution: 0.989712E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 69.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1245E-02 -2.905 0.6329 -0.199 0.8052 0.1644 brucite 0.7310E-01 -1.136 4.264 0.630 5.425 1.801 greenalite 0.1269E-01 -1.897 4.716 0.674 6.000 1.520 lizardite 0.2394 -0.621 66.33 1.822 84.38 25.48 magnetite 0.1129E-01 -1.947 2.613 0.417 3.324 0.5024 troilite-low 0.5515E-03 -3.258 0.4848E-01 -1.314 0.6168E-01 0.1003E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5034E-01 0.5034E-01 1.0000 -1.298 lizardite 0.9497E+00 0.9497E+00 1.0000 -0.022 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 78.601933 g Volume = 29.478699 cm3 Porosity: -2.3580% V(tot) - V(min): -.67910E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 69.4990000 g log = 1.8420 Original solution: 999.9993000 g Original solution / Rock added: 14.39 (Water/Rock Ratio), log = 1.1580 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.5071 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4662E-02 0.7814 0.3099E-01 0.3966E-01 CO2,gas 0.2877E-29 1.1034 0.2701E-28 0.2448E-28 CH4,gas 0.1129E-02 1.1491 0.1104E-01 0.9608E-02 H2,gas 0.9942E+00 1.0056 0.8505E+01 0.8458E+01 H2S,gas 0.2150E-09 0.9433 0.1725E-08 0.1829E-08 S2,gas 0.1883E-45 1.0000 0.1602E-44 0.1602E-44 CO,gas 0.8397E-32 1.0000 0.7143E-31 0.7143E-31 SO3,gas 0.1361E-78 1.0000 0.1158E-77 0.1158E-77 O2,gas 0.2365E-19 1.0000 0.2012E-18 0.2012E-18 SO2,gas 0.1615E-48 1.0000 0.1374E-47 0.1374E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.19388E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.33928E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.38 -29.57 -9.856 0.40340E+05 -28.568 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40342E+04 -1.957 4 H2,gas 9.42 9.35 -0.07 -0.040 0.95930E+02 0.930 5 H2S,gas -6.90 -16.67 -9.76 -4.882 0.13320E+05 -8.763 6 S2,gas -6.24 -52.03 -45.80 -7.045 0.62478E+05 -44.795 7 CO,gas 5.11 -27.03 -32.15 -9.891 0.43856E+05 -31.146 8 SO3,gas 24.88 -54.06 -78.94 -19.734 0.10769E+06 -77.936 9 O2,gas 66.26 -18.70 -84.95 -56.636 0.11590E+06 -83.954 10 SO2,gas 4.15 -44.71 -48.86 -13.030 0.66662E+05 -47.862 11 HCl,gas 7.30 -15.56 -22.86 -11.430 0.31187E+05 -22.860 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13559E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15682E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31181E+04 36 hedenbergite 19.24 15.62 -3.62 -0.362 0.49400E+04 42 fayalite 19.91 16.32 -3.59 -0.513 0.49005E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65730E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27606E+04 50 iron 24.46 22.01 -2.44 -0.515 0.33346E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.322 0.53857E+04 62 monticellite 32.00 28.40 -3.59 -0.514 0.49041E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.777 0.42396E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.250 0.92911E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38114E+04 92 wollastonite 13.43 11.96 -1.47 -0.294 0.20024E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30133E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39314E+04 101 jennite 29.46 25.95 -3.50 -0.451 0.47811E+04 102 portlandite 22.80 20.97 -1.83 -0.367 0.25020E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39245E+04 106 ferrous-oxide 13.53 12.66 -0.87 -0.218 0.11890E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 69.4990000 g New total amount of reactant added: 70.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4120E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 70.4990000 Water: Moles liquid = 0.5491E+02 kg liquid = 0.9892E+00 Moles total = 0.5536E+02 kg total = 0.9974E+00 Activity = 0.9999 Stoichiometric ionic strength = .5365161E-02 Osmotic coef. = 0.9484 True ionic strength = .1121813E-01 Chg. balance for total moles = -.4120E-13 Max. difference allowed = 0.2019E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17511E-11 -11.7567 0.15503E-11 -11.8096 0.88537E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20386E-03 -3.6907 0.17967E-03 -3.7455 0.88133E+00 -0.0549 4 SO4-- 0.54425E-30 -30.2642 0.34939E-30 -30.4567 0.64197E+00 -0.1925 5 HCO3- 0.29410E-24 -24.5315 0.25930E-24 -24.5862 0.88166E+00 -0.0547 6 HS- 0.15693E-04 -4.8043 0.13831E-04 -4.8592 0.88135E+00 -0.0548 7 H4SiO4 0.98433E-09 -9.0069 0.98433E-09 -9.0069 0.10000E+01 0.0000 8 Ca++ 0.35134E-02 -2.4543 0.22483E-02 -2.6481 0.63994E+00 -0.1939 9 Mg++ 0.10294E-06 -6.9874 0.65780E-07 -7.1819 0.63899E+00 -0.1945 10 Fe++ 0.17347E-10 -10.7608 0.11088E-10 -10.9551 0.63920E+00 -0.1944 11 Na+ 0.43644E-03 -3.3601 0.38456E-03 -3.4150 0.88113E+00 -0.0550 12 HSiO3- 0.10401E-06 -6.9829 0.91665E-07 -7.0378 0.88133E+00 -0.0549 13 Ca(HSiO3)+ 0.23868E-08 -8.6222 0.21045E-08 -8.6769 0.88169E+00 -0.0547 14 Mg(HSiO3)+ 0.12418E-12 -12.9059 0.10949E-12 -12.9606 0.88169E+00 -0.0547 15 NaHSiO3,aq 0.23824E-08 -8.6230 0.23824E-08 -8.6230 0.10000E+01 0.0000 16 CH4,aq 0.13212E-04 -4.8790 0.13196E-04 -4.8796 0.99876E+00 -0.0005 17 C2H6,aq 0.16860E-19 -19.7731 0.16839E-19 -19.7737 0.99876E+00 -0.0005 26 CaCl+ 0.23326E-06 -6.6322 0.20566E-06 -6.6869 0.88169E+00 -0.0547 27 CaCl2,aq 0.16386E-10 -10.7855 0.16386E-10 -10.7855 0.10000E+01 0.0000 28 CaOH+ 0.24093E-03 -3.6181 0.21242E-03 -3.6728 0.88169E+00 -0.0547 30 HCl,aq 0.54631E-16 -16.2626 0.54631E-16 -16.2626 0.10000E+01 0.0000 35 FeCl+ 0.15590E-14 -14.8072 0.13745E-14 -14.8618 0.88169E+00 -0.0547 38 FeO,aq 0.18211E-07 -7.7397 0.18211E-07 -7.7397 0.10000E+01 0.0000 39 FeOH+ 0.39466E-08 -8.4038 0.34797E-08 -8.4585 0.88169E+00 -0.0547 40 HFeO2- 0.21175E-04 -4.6742 0.18662E-04 -4.7290 0.88133E+00 -0.0549 41 FeO+ 0.61368E-18 -18.2121 0.54107E-18 -18.2667 0.88169E+00 -0.0547 43 FeO2- 0.27084E-10 -10.5673 0.23870E-10 -10.6222 0.88133E+00 -0.0549 44 HFeO2,aq 0.14785E-12 -12.8302 0.14785E-12 -12.8302 0.10000E+01 0.0000 45 H2,aq 0.66694E-02 -2.1759 0.66611E-02 -2.1765 0.99876E+00 -0.0005 48 MgCl+ 0.98014E-11 -11.0087 0.86417E-11 -11.0634 0.88169E+00 -0.0547 49 MgOH+ 0.99799E-07 -7.0009 0.87991E-07 -7.0556 0.88169E+00 -0.0547 50 NaCl,aq 0.11515E-07 -7.9388 0.11515E-07 -7.9388 0.10000E+01 0.0000 51 NaOH,aq 0.15554E-05 -5.8082 0.15554E-05 -5.8082 0.10000E+01 0.0000 53 OH- 0.74638E-02 -2.1270 0.65771E-02 -2.1820 0.88119E+00 -0.0549 56 H2S,aq 0.20772E-09 -9.6825 0.20746E-09 -9.6831 0.99876E+00 -0.0005 Charge balance for all species = -.4460E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1751056E-11 -.9437419E-02 -.9509379E+01 0.0000 2 H2O 0.1000000E+01 0.5552268E+02 0.9999451E+06 0.0000 3 Cl- 0.2038601E-03 0.2041050E-03 0.7233871E+01 8.0640 4 SO4-- 0.5442484E-30 -.1680550E-02 -.1613858E+03 -6.8375 5 HCO3- 0.2941045E-24 0.1321204E-04 0.8059098E+00 -12.7766 6 HS- 0.1569269E-04 0.1696243E-02 0.5608061E+02 6.9504 7 H4SiO4 0.9843251E-09 0.1097618E-06 0.1054650E-01 -9.0069 8 Ca++ 0.3513370E-02 0.3754536E-02 0.1504273E+03 20.9710 9 Mg++ 0.1029440E-06 0.2027527E-06 0.4927783E-02 16.4372 10 Fe++ 0.1734714E-10 0.2119744E-04 0.1183443E+01 12.6640 11 Na+ 0.4364375E-03 0.4380068E-03 0.1006654E+02 8.3945 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1770488E+01 -.9335958E-02 -.1761152E+01 0.0000000E+00 2 H2O 0.5536305E+02 0.5492576E+02 0.4372875E+00 0.0000000E+00 3 Cl- 0.2019106E-03 0.2019106E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1504628E-02 -.1662482E-02 0.3167110E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9297911E-03 0.1678007E-02 -.2607798E-02 0.0000000E+00 7 H4SiO4 0.5151308E+00 0.1085818E-06 0.5151307E+00 0.0000000E+00 8 Ca++ 0.7557160E-02 0.3714171E-02 0.3842989E-02 0.0000000E+00 9 Mg++ 0.8025556E+00 0.2005729E-06 0.8025554E+00 0.0000000E+00 10 Fe++ 0.7606200E-01 0.2096955E-04 0.7604103E-01 0.0000000E+00 11 Na+ 0.4332978E-03 0.4332978E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.989558E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 70.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1281E-02 -2.892 0.6510 -0.186 0.8164 0.1691 brucite 0.7438E-01 -1.129 4.339 0.637 5.441 1.832 greenalite 0.1292E-01 -1.889 4.802 0.681 6.023 1.548 lizardite 0.2427 -0.615 67.26 1.828 84.35 25.84 magnetite 0.1139E-01 -1.944 2.636 0.421 3.306 0.5070 troilite-low 0.5593E-03 -3.252 0.4917E-01 -1.308 0.6166E-01 0.1017E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5054E-01 0.5054E-01 1.0000 -1.296 lizardite 0.9495E+00 0.9495E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 79.738360 g Volume = 29.905911 cm3 Porosity: -2.4189% V(tot) - V(min): -.70631E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 70.4990000 g log = 1.8482 Original solution: 999.9993000 g Original solution / Rock added: 14.18 (Water/Rock Ratio), log = 1.1518 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.5769 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4634E-02 0.7797 0.3099E-01 0.3975E-01 CO2,gas 0.2758E-29 1.1048 0.2614E-28 0.2366E-28 CH4,gas 0.1119E-02 1.1508 0.1104E-01 0.9595E-02 H2,gas 0.9942E+00 1.0057 0.8576E+01 0.8528E+01 H2S,gas 0.2127E-09 0.9428 0.1720E-08 0.1825E-08 S2,gas 0.1827E-45 1.0000 0.1567E-44 0.1567E-44 CO,gas 0.8126E-32 1.0000 0.6969E-31 0.6969E-31 SO3,gas 0.1303E-78 1.0000 0.1118E-77 0.1118E-77 O2,gas 0.2307E-19 1.0000 0.1979E-18 0.1979E-18 SO2,gas 0.1558E-48 1.0000 0.1337E-47 0.1337E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.40 -29.58 -9.861 0.40359E+05 -28.583 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40341E+04 -1.957 4 H2,gas 9.42 9.35 -0.07 -0.038 0.91038E+02 0.933 5 H2S,gas -6.90 -16.67 -9.76 -4.882 0.13321E+05 -8.764 6 S2,gas -6.24 -52.04 -45.80 -7.047 0.62491E+05 -44.805 7 CO,gas 5.11 -27.04 -32.16 -9.894 0.43871E+05 -31.157 8 SO3,gas 24.88 -54.08 -78.95 -19.738 0.10771E+06 -77.952 9 O2,gas 66.26 -18.70 -84.96 -56.641 0.11591E+06 -83.962 10 SO2,gas 4.15 -44.72 -48.87 -13.033 0.66678E+05 -47.874 11 HCl,gas 7.30 -15.56 -22.86 -11.429 0.31185E+05 -22.858 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13561E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15686E+04 35 diopside 21.68 19.39 -2.29 -0.229 0.31177E+04 36 hedenbergite 19.24 15.62 -3.62 -0.362 0.49379E+04 42 fayalite 19.91 16.32 -3.59 -0.513 0.48973E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65731E+04 49 hematite 18.00 15.98 -2.02 -0.245 0.27622E+04 50 iron 24.46 22.02 -2.44 -0.514 0.33281E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.322 0.53873E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49035E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.66 -3.11 -0.777 0.42380E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.251 0.92992E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38109E+04 92 wollastonite 13.43 11.96 -1.47 -0.293 0.20018E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30128E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39322E+04 101 jennite 29.46 25.95 -3.50 -0.451 0.47802E+04 102 portlandite 22.80 20.97 -1.83 -0.367 0.25014E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39241E+04 106 ferrous-oxide 13.53 12.66 -0.87 -0.218 0.11874E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 70.4990000 g New total amount of reactant added: 71.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4140E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 71.4990000 Water: Moles liquid = 0.5490E+02 kg liquid = 0.9891E+00 Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999 Stoichiometric ionic strength = .5348703E-02 Osmotic coef. = 0.9485 True ionic strength = .1122373E-01 Chg. balance for total moles = -.4140E-13 Max. difference allowed = 0.2028E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17502E-11 -11.7569 0.15495E-11 -11.8098 0.88535E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20481E-03 -3.6887 0.18050E-03 -3.7435 0.88130E+00 -0.0549 4 SO4-- 0.52608E-30 -30.2789 0.33770E-30 -30.4715 0.64191E+00 -0.1925 5 HCO3- 0.28493E-24 -24.5453 0.25121E-24 -24.6000 0.88164E+00 -0.0547 6 HS- 0.15659E-04 -4.8052 0.13801E-04 -4.8601 0.88133E+00 -0.0549 7 H4SiO4 0.98412E-09 -9.0070 0.98412E-09 -9.0070 0.10000E+01 0.0000 8 Ca++ 0.35139E-02 -2.4542 0.22484E-02 -2.6481 0.63988E+00 -0.1939 9 Mg++ 0.10284E-06 -6.9878 0.65711E-07 -7.1824 0.63893E+00 -0.1945 10 Fe++ 0.17377E-10 -10.7600 0.11107E-10 -10.9544 0.63914E+00 -0.1944 11 Na+ 0.44041E-03 -3.3561 0.38805E-03 -3.4111 0.88111E+00 -0.0550 12 HSiO3- 0.10404E-06 -6.9828 0.91695E-07 -7.0377 0.88130E+00 -0.0549 13 Ca(HSiO3)+ 0.23878E-08 -8.6220 0.21052E-08 -8.6767 0.88166E+00 -0.0547 14 Mg(HSiO3)+ 0.12409E-12 -12.9062 0.10941E-12 -12.9609 0.88166E+00 -0.0547 15 NaHSiO3,aq 0.24048E-08 -8.6189 0.24048E-08 -8.6189 0.10000E+01 0.0000 16 CH4,aq 0.13214E-04 -4.8790 0.13198E-04 -4.8795 0.99876E+00 -0.0005 17 C2H6,aq 0.16729E-19 -19.7765 0.16709E-19 -19.7771 0.99876E+00 -0.0005 26 CaCl+ 0.23435E-06 -6.6301 0.20662E-06 -6.6848 0.88166E+00 -0.0547 27 CaCl2,aq 0.16539E-10 -10.7815 0.16539E-10 -10.7815 0.10000E+01 0.0000 28 CaOH+ 0.24108E-03 -3.6178 0.21255E-03 -3.6725 0.88166E+00 -0.0547 30 HCl,aq 0.54854E-16 -16.2608 0.54854E-16 -16.2608 0.10000E+01 0.0000 35 FeCl+ 0.15688E-14 -14.8044 0.13832E-14 -14.8591 0.88166E+00 -0.0547 38 FeO,aq 0.18260E-07 -7.7385 0.18260E-07 -7.7385 0.10000E+01 0.0000 39 FeOH+ 0.39553E-08 -8.4028 0.34872E-08 -8.4575 0.88166E+00 -0.0547 40 HFeO2- 0.21244E-04 -4.6728 0.18723E-04 -4.7276 0.88130E+00 -0.0549 41 FeO+ 0.61254E-18 -18.2129 0.54006E-18 -18.2676 0.88166E+00 -0.0547 43 FeO2- 0.27062E-10 -10.5676 0.23850E-10 -10.6225 0.88130E+00 -0.0549 44 HFeO2,aq 0.14766E-12 -12.8308 0.14766E-12 -12.8308 0.10000E+01 0.0000 45 H2,aq 0.67236E-02 -2.1724 0.67152E-02 -2.1729 0.99876E+00 -0.0005 48 MgCl+ 0.98365E-11 -11.0072 0.86725E-11 -11.0619 0.88166E+00 -0.0547 49 MgOH+ 0.99749E-07 -7.0011 0.87945E-07 -7.0558 0.88166E+00 -0.0547 50 NaCl,aq 0.11673E-07 -7.9328 0.11673E-07 -7.9328 0.10000E+01 0.0000 51 NaOH,aq 0.15704E-05 -5.8040 0.15704E-05 -5.8040 0.10000E+01 0.0000 53 OH- 0.74679E-02 -2.1268 0.65806E-02 -2.1817 0.88117E+00 -0.0549 56 H2S,aq 0.20716E-09 -9.6837 0.20690E-09 -9.6842 0.99876E+00 -0.0005 Charge balance for all species = -.4453E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1750170E-11 -.9455464E-02 -.9527557E+01 0.0000 2 H2O 0.1000000E+01 0.5552274E+02 0.9999458E+06 0.0000 3 Cl- 0.2048075E-03 0.2050536E-03 0.7267490E+01 8.0663 4 SO4-- 0.5260824E-30 -.1694103E-02 -.1626873E+03 -6.8519 5 HCO3- 0.2849323E-24 0.1321410E-04 0.8060348E+00 -12.7902 6 HS- 0.1565903E-04 0.1709762E-02 0.5652757E+02 6.9497 7 H4SiO4 0.9841209E-09 0.1098211E-06 0.1055219E-01 -9.0070 8 Ca++ 0.3513866E-02 0.3755178E-02 0.1504529E+03 20.9715 9 Mg++ 0.1028450E-06 0.2026034E-06 0.4924154E-02 16.4373 10 Fe++ 0.1737729E-10 0.2126648E-04 0.1187297E+01 12.6652 11 Na+ 0.4404088E-03 0.4419932E-03 0.1015816E+02 8.3987 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1795602E+01 -.9352355E-02 -.1786250E+01 0.0000000E+00 2 H2O 0.5536100E+02 0.5491728E+02 0.4437166E+00 0.0000000E+00 3 Cl- 0.2028176E-03 0.2028176E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1525609E-02 -.1675629E-02 0.3201238E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9429798E-03 0.1691118E-02 -.2634098E-02 0.0000000E+00 7 H4SiO4 0.5224378E+00 0.1086235E-06 0.5224377E+00 0.0000000E+00 8 Ca++ 0.7664150E-02 0.3714229E-02 0.3949921E-02 0.0000000E+00 9 Mg++ 0.8139395E+00 0.2003941E-06 0.8139393E+00 0.0000000E+00 10 Fe++ 0.7714091E-01 0.2103458E-04 0.7711988E-01 0.0000000E+00 11 Na+ 0.4371734E-03 0.4371734E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.989405E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 71.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1317E-02 -2.881 0.6691 -0.175 0.8273 0.1738 brucite 0.7566E-01 -1.121 4.413 0.645 5.457 1.864 greenalite 0.1315E-01 -1.881 4.889 0.689 6.045 1.576 lizardite 0.2461 -0.609 68.19 1.834 84.32 26.20 magnetite 0.1149E-01 -1.940 2.660 0.425 3.288 0.5115 troilite-low 0.5671E-03 -3.246 0.4985E-01 -1.302 0.6164E-01 0.1031E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5073E-01 0.5073E-01 1.0000 -1.295 lizardite 0.9493E+00 0.9493E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 80.874812 g Volume = 30.333151 cm3 Porosity: -2.4782% V(tot) - V(min): -.73355E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 71.4990000 g log = 1.8543 Original solution: 999.9993000 g Original solution / Rock added: 13.99 (Water/Rock Ratio), log = 1.1457 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.6459 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4607E-02 0.7781 0.3099E-01 0.3983E-01 CO2,gas 0.2646E-29 1.1062 0.2531E-28 0.2288E-28 CH4,gas 0.1108E-02 1.1524 0.1104E-01 0.9583E-02 H2,gas 0.9943E+00 1.0057 0.8645E+01 0.8596E+01 H2S,gas 0.2106E-09 0.9424 0.1716E-08 0.1821E-08 S2,gas 0.1774E-45 1.0000 0.1534E-44 0.1534E-44 CO,gas 0.7869E-32 1.0000 0.6803E-31 0.6803E-31 SO3,gas 0.1248E-78 1.0000 0.1079E-77 0.1079E-77 O2,gas 0.2252E-19 1.0000 0.1947E-18 0.1947E-18 SO2,gas 0.1505E-48 1.0000 0.1301E-47 0.1301E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.41 -29.60 -9.866 0.40378E+05 -28.597 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40340E+04 -1.957 4 H2,gas 9.42 9.36 -0.06 -0.036 0.86240E+02 0.937 5 H2S,gas -6.90 -16.67 -9.77 -4.883 0.13323E+05 -8.766 6 S2,gas -6.24 -52.05 -45.81 -7.048 0.62504E+05 -44.814 7 CO,gas 5.11 -27.05 -32.17 -9.898 0.43885E+05 -31.167 8 SO3,gas 24.88 -54.09 -78.97 -19.742 0.10773E+06 -77.967 9 O2,gas 66.26 -18.71 -84.97 -56.646 0.11592E+06 -83.969 10 SO2,gas 4.15 -44.74 -48.89 -13.036 0.66694E+05 -47.886 11 HCl,gas 7.30 -15.55 -22.86 -11.428 0.31182E+05 -22.856 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13564E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15691E+04 35 diopside 21.68 19.39 -2.28 -0.228 0.31173E+04 36 hedenbergite 19.24 15.62 -3.62 -0.362 0.49359E+04 42 fayalite 19.91 16.32 -3.59 -0.512 0.48942E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65733E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27638E+04 50 iron 24.46 22.02 -2.43 -0.513 0.33217E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.322 0.53889E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49030E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.11 -0.776 0.42364E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.251 0.93071E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38103E+04 92 wollastonite 13.43 11.96 -1.47 -0.293 0.20013E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30122E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39330E+04 101 jennite 29.46 25.95 -3.50 -0.451 0.47792E+04 102 portlandite 22.80 20.97 -1.83 -0.367 0.25007E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39237E+04 106 ferrous-oxide 13.53 12.67 -0.87 -0.217 0.11858E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 71.4990000 g New total amount of reactant added: 72.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4137E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 72.4990000 Water: Moles liquid = 0.5489E+02 kg liquid = 0.9889E+00 Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999 Stoichiometric ionic strength = .5332412E-02 Osmotic coef. = 0.9485 True ionic strength = .1122926E-01 Chg. balance for total moles = -.4137E-13 Max. difference allowed = 0.2037E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17493E-11 -11.7571 0.15487E-11 -11.8100 0.88533E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20576E-03 -3.6866 0.18133E-03 -3.7415 0.88128E+00 -0.0549 4 SO4-- 0.50885E-30 -30.2934 0.32661E-30 -30.4860 0.64185E+00 -0.1926 5 HCO3- 0.27621E-24 -24.5588 0.24351E-24 -24.6135 0.88162E+00 -0.0547 6 HS- 0.15626E-04 -4.8061 0.13771E-04 -4.8610 0.88131E+00 -0.0549 7 H4SiO4 0.98392E-09 -9.0070 0.98392E-09 -9.0070 0.10000E+01 0.0000 8 Ca++ 0.35143E-02 -2.4542 0.22485E-02 -2.6481 0.63982E+00 -0.1939 9 Mg++ 0.10275E-06 -6.9882 0.65642E-07 -7.1828 0.63887E+00 -0.1946 10 Fe++ 0.17407E-10 -10.7593 0.11124E-10 -10.9537 0.63908E+00 -0.1944 11 Na+ 0.44438E-03 -3.3522 0.39154E-03 -3.4072 0.88108E+00 -0.0550 12 HSiO3- 0.10408E-06 -6.9826 0.91724E-07 -7.0375 0.88128E+00 -0.0549 13 Ca(HSiO3)+ 0.23887E-08 -8.6218 0.21060E-08 -8.6765 0.88164E+00 -0.0547 14 Mg(HSiO3)+ 0.12401E-12 -12.9066 0.10933E-12 -12.9613 0.88164E+00 -0.0547 15 NaHSiO3,aq 0.24272E-08 -8.6149 0.24272E-08 -8.6149 0.10000E+01 0.0000 16 CH4,aq 0.13216E-04 -4.8789 0.13200E-04 -4.8794 0.99877E+00 -0.0005 17 C2H6,aq 0.16602E-19 -19.7798 0.16582E-19 -19.7804 0.99877E+00 -0.0005 26 CaCl+ 0.23545E-06 -6.6281 0.20758E-06 -6.6828 0.88164E+00 -0.0547 27 CaCl2,aq 0.16692E-10 -10.7775 0.16692E-10 -10.7775 0.10000E+01 0.0000 28 CaOH+ 0.24122E-03 -3.6176 0.21267E-03 -3.6723 0.88164E+00 -0.0547 30 HCl,aq 0.55078E-16 -16.2590 0.55078E-16 -16.2590 0.10000E+01 0.0000 35 FeCl+ 0.15786E-14 -14.8017 0.13917E-14 -14.8564 0.88164E+00 -0.0547 38 FeO,aq 0.18309E-07 -7.7373 0.18309E-07 -7.7373 0.10000E+01 0.0000 39 FeOH+ 0.39638E-08 -8.4019 0.34946E-08 -8.4566 0.88164E+00 -0.0547 40 HFeO2- 0.21312E-04 -4.6714 0.18782E-04 -4.7263 0.88128E+00 -0.0549 41 FeO+ 0.61143E-18 -18.2137 0.53906E-18 -18.2684 0.88164E+00 -0.0547 43 FeO2- 0.27041E-10 -10.5680 0.23831E-10 -10.6229 0.88128E+00 -0.0549 44 HFeO2,aq 0.14746E-12 -12.8313 0.14746E-12 -12.8313 0.10000E+01 0.0000 45 H2,aq 0.67772E-02 -2.1690 0.67688E-02 -2.1695 0.99877E+00 -0.0005 48 MgCl+ 0.98718E-11 -11.0056 0.87034E-11 -11.0603 0.88164E+00 -0.0547 49 MgOH+ 0.99699E-07 -7.0013 0.87899E-07 -7.0560 0.88164E+00 -0.0547 50 NaCl,aq 0.11832E-07 -7.9269 0.11832E-07 -7.9269 0.10000E+01 0.0000 51 NaOH,aq 0.15853E-05 -5.7999 0.15853E-05 -5.7999 0.10000E+01 0.0000 53 OH- 0.74720E-02 -2.1266 0.65840E-02 -2.1815 0.88115E+00 -0.0549 56 H2S,aq 0.20661E-09 -9.6848 0.20636E-09 -9.6854 0.99877E+00 -0.0005 Charge balance for all species = -.4421E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1749295E-11 -.9473299E-02 -.9545526E+01 0.0000 2 H2O 0.1000000E+01 0.5552280E+02 0.9999465E+06 0.0000 3 Cl- 0.2057552E-03 0.2060025E-03 0.7301120E+01 8.0685 4 SO4-- 0.5088529E-30 -.1707507E-02 -.1639744E+03 -6.8659 5 HCO3- 0.2762135E-24 0.1321615E-04 0.8061599E+00 -12.8034 6 HS- 0.1562613E-04 0.1723133E-02 0.5696960E+02 6.9490 7 H4SiO4 0.9839199E-09 0.1098799E-06 0.1055784E-01 -9.0070 8 Ca++ 0.3514337E-02 0.3755791E-02 0.1504774E+03 20.9720 9 Mg++ 0.1027473E-06 0.2024563E-06 0.4920575E-02 16.4373 10 Fe++ 0.1740681E-10 0.2133450E-04 0.1191095E+01 12.6663 11 Na+ 0.4443813E-03 0.4459809E-03 0.1024980E+02 8.4028 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1820716E+01 -.9368539E-02 -.1811347E+01 0.0000000E+00 2 H2O 0.5535895E+02 0.5490880E+02 0.4501476E+00 0.0000000E+00 3 Cl- 0.2037245E-03 0.2037245E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1546590E-02 -.1688624E-02 0.3235214E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9561685E-03 0.1704078E-02 -.2660246E-02 0.0000000E+00 7 H4SiO4 0.5297447E+00 0.1086648E-06 0.5297446E+00 0.0000000E+00 8 Ca++ 0.7771140E-02 0.3714258E-02 0.4056882E-02 0.0000000E+00 9 Mg++ 0.8253234E+00 0.2002174E-06 0.8253232E+00 0.0000000E+00 10 Fe++ 0.7821982E-01 0.2109857E-04 0.7819872E-01 0.0000000E+00 11 Na+ 0.4410490E-03 0.4410490E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.989251E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 72.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1352E-02 -2.869 0.6872 -0.163 0.8379 0.1785 brucite 0.7695E-01 -1.114 4.488 0.652 5.473 1.895 greenalite 0.1338E-01 -1.873 4.975 0.697 6.067 1.603 lizardite 0.2495 -0.603 69.13 1.840 84.29 26.56 magnetite 0.1159E-01 -1.936 2.683 0.429 3.271 0.5159 troilite-low 0.5750E-03 -3.240 0.5054E-01 -1.296 0.6163E-01 0.1045E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5092E-01 0.5092E-01 1.0000 -1.293 lizardite 0.9491E+00 0.9491E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 82.011289 g Volume = 30.760418 cm3 Porosity: -2.5361% V(tot) - V(min): -.76082E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 72.4990000 g log = 1.8603 Original solution: 999.9993000 g Original solution / Rock added: 13.79 (Water/Rock Ratio), log = 1.1397 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.7141 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4580E-02 0.7764 0.3099E-01 0.3991E-01 CO2,gas 0.2541E-29 1.1075 0.2452E-28 0.2214E-28 CH4,gas 0.1098E-02 1.1540 0.1105E-01 0.9571E-02 H2,gas 0.9943E+00 1.0057 0.8714E+01 0.8665E+01 H2S,gas 0.2085E-09 0.9419 0.1711E-08 0.1817E-08 S2,gas 0.1723E-45 1.0000 0.1501E-44 0.1501E-44 CO,gas 0.7625E-32 1.0000 0.6644E-31 0.6644E-31 SO3,gas 0.1196E-78 1.0000 0.1042E-77 0.1042E-77 O2,gas 0.2199E-19 1.0000 0.1916E-18 0.1916E-18 SO2,gas 0.1454E-48 1.0000 0.1267E-47 0.1267E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.29081E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.42 -29.61 -9.870 0.40397E+05 -28.610 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40339E+04 -1.957 4 H2,gas 9.42 9.36 -0.06 -0.034 0.81533E+02 0.940 5 H2S,gas -6.90 -16.67 -9.77 -4.883 0.13325E+05 -8.767 6 S2,gas -6.24 -52.06 -45.82 -7.050 0.62516E+05 -44.823 7 CO,gas 5.11 -27.06 -32.18 -9.901 0.43899E+05 -31.178 8 SO3,gas 24.88 -54.11 -78.98 -19.745 0.10775E+06 -77.982 9 O2,gas 66.26 -18.72 -84.98 -56.650 0.11593E+06 -83.975 10 SO2,gas 4.15 -44.75 -48.90 -13.039 0.66710E+05 -47.897 11 HCl,gas 7.30 -15.55 -22.85 -11.427 0.31180E+05 -22.854 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13566E+04 27 chlorite-Al-free 63.75 62.60 -1.15 -0.048 0.15696E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31169E+04 36 hedenbergite 19.24 15.62 -3.62 -0.362 0.49339E+04 42 fayalite 19.91 16.33 -3.59 -0.512 0.48912E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65734E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27654E+04 50 iron 24.46 22.03 -2.43 -0.512 0.33154E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.323 0.53905E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49025E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.776 0.42348E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.251 0.93149E+03 91 walstromite 14.76 11.96 -2.79 -0.559 0.38098E+04 92 wollastonite 13.43 11.96 -1.47 -0.293 0.20008E+04 93 pseudo-wollastonite 14.17 11.96 -2.21 -0.442 0.30117E+04 94 akaganeite 10.87 7.99 -2.88 -0.623 0.39338E+04 101 jennite 29.46 25.95 -3.50 -0.451 0.47782E+04 102 portlandite 22.80 20.97 -1.83 -0.367 0.25001E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39233E+04 106 ferrous-oxide 13.53 12.67 -0.87 -0.217 0.11842E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 72.4990000 g New total amount of reactant added: 73.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4157E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 73.4990000 Water: Moles liquid = 0.5489E+02 kg liquid = 0.9888E+00 Moles total = 0.5536E+02 kg total = 0.9973E+00 Activity = 0.9999 Stoichiometric ionic strength = .5316284E-02 Osmotic coef. = 0.9486 True ionic strength = .1123471E-01 Chg. balance for total moles = -.4157E-13 Max. difference allowed = 0.2046E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17484E-11 -11.7574 0.15479E-11 -11.8103 0.88531E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20670E-03 -3.6847 0.18216E-03 -3.7395 0.88126E+00 -0.0549 4 SO4-- 0.49250E-30 -30.3076 0.31608E-30 -30.5002 0.64180E+00 -0.1926 5 HCO3- 0.26792E-24 -24.5720 0.23620E-24 -24.6267 0.88160E+00 -0.0547 6 HS- 0.15594E-04 -4.8070 0.13743E-04 -4.8619 0.88129E+00 -0.0549 7 H4SiO4 0.98372E-09 -9.0071 0.98372E-09 -9.0071 0.10000E+01 0.0000 8 Ca++ 0.35148E-02 -2.4541 0.22486E-02 -2.6481 0.63976E+00 -0.1940 9 Mg++ 0.10265E-06 -6.9886 0.65575E-07 -7.1833 0.63881E+00 -0.1946 10 Fe++ 0.17436E-10 -10.7586 0.11142E-10 -10.9530 0.63903E+00 -0.1945 11 Na+ 0.44836E-03 -3.3484 0.39503E-03 -3.4034 0.88106E+00 -0.0550 12 HSiO3- 0.10412E-06 -6.9825 0.91753E-07 -7.0374 0.88126E+00 -0.0549 13 Ca(HSiO3)+ 0.23896E-08 -8.6217 0.21067E-08 -8.6764 0.88162E+00 -0.0547 14 Mg(HSiO3)+ 0.12392E-12 -12.9069 0.10925E-12 -12.9616 0.88162E+00 -0.0547 15 NaHSiO3,aq 0.24496E-08 -8.6109 0.24496E-08 -8.6109 0.10000E+01 0.0000 16 CH4,aq 0.13218E-04 -4.8788 0.13202E-04 -4.8794 0.99877E+00 -0.0005 17 C2H6,aq 0.16478E-19 -19.7831 0.16458E-19 -19.7836 0.99877E+00 -0.0005 26 CaCl+ 0.23654E-06 -6.6261 0.20854E-06 -6.6808 0.88162E+00 -0.0547 27 CaCl2,aq 0.16846E-10 -10.7735 0.16846E-10 -10.7735 0.10000E+01 0.0000 28 CaOH+ 0.24136E-03 -3.6173 0.21278E-03 -3.6721 0.88162E+00 -0.0547 30 HCl,aq 0.55302E-16 -16.2573 0.55302E-16 -16.2573 0.10000E+01 0.0000 35 FeCl+ 0.15884E-14 -14.7991 0.14003E-14 -14.8538 0.88162E+00 -0.0547 38 FeO,aq 0.18356E-07 -7.7362 0.18356E-07 -7.7362 0.10000E+01 0.0000 39 FeOH+ 0.39721E-08 -8.4010 0.35019E-08 -8.4557 0.88162E+00 -0.0547 40 HFeO2- 0.21379E-04 -4.6700 0.18841E-04 -4.7249 0.88126E+00 -0.0549 41 FeO+ 0.61033E-18 -18.2144 0.53808E-18 -18.2692 0.88162E+00 -0.0547 43 FeO2- 0.27021E-10 -10.5683 0.23812E-10 -10.6232 0.88126E+00 -0.0549 44 HFeO2,aq 0.14727E-12 -12.8319 0.14727E-12 -12.8319 0.10000E+01 0.0000 45 H2,aq 0.68302E-02 -2.1656 0.68218E-02 -2.1661 0.99877E+00 -0.0005 48 MgCl+ 0.99070E-11 -11.0041 0.87343E-11 -11.0588 0.88162E+00 -0.0547 49 MgOH+ 0.99650E-07 -7.0015 0.87854E-07 -7.0562 0.88162E+00 -0.0547 50 NaCl,aq 0.11992E-07 -7.9211 0.11992E-07 -7.9211 0.10000E+01 0.0000 51 NaOH,aq 0.16003E-05 -5.7958 0.16003E-05 -5.7958 0.10000E+01 0.0000 53 OH- 0.74760E-02 -2.1263 0.65874E-02 -2.1813 0.88113E+00 -0.0550 56 H2S,aq 0.20608E-09 -9.6860 0.20582E-09 -9.6865 0.99877E+00 -0.0005 Charge balance for all species = -.4442E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1748432E-11 -.9490930E-02 -.9563288E+01 0.0000 2 H2O 0.1000000E+01 0.5552286E+02 0.9999472E+06 0.0000 3 Cl- 0.2067032E-03 0.2069518E-03 0.7334761E+01 8.0707 4 SO4-- 0.4924974E-30 -.1720763E-02 -.1652475E+03 -6.8797 5 HCO3- 0.2679187E-24 0.1321821E-04 0.8062850E+00 -12.8165 6 HS- 0.1559395E-04 0.1736358E-02 0.5740681E+02 6.9483 7 H4SiO4 0.9837220E-09 0.1099383E-06 0.1056345E-01 -9.0071 8 Ca++ 0.3514782E-02 0.3756377E-02 0.1505008E+03 20.9724 9 Mg++ 0.1026511E-06 0.2023112E-06 0.4917046E-02 16.4373 10 Fe++ 0.1743574E-10 0.2140152E-04 0.1194836E+01 12.6675 11 Na+ 0.4483551E-03 0.4499698E-03 0.1034147E+02 8.4069 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1845830E+01 -.9384515E-02 -.1836445E+01 0.0000000E+00 2 H2O 0.5535690E+02 0.5490032E+02 0.4565804E+00 0.0000000E+00 3 Cl- 0.2046314E-03 0.2046314E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1567570E-02 -.1701470E-02 0.3269040E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9693572E-03 0.1716889E-02 -.2686246E-02 0.0000000E+00 7 H4SiO4 0.5370516E+00 0.1087056E-06 0.5370515E+00 0.0000000E+00 8 Ca++ 0.7878130E-02 0.3714259E-02 0.4163871E-02 0.0000000E+00 9 Mg++ 0.8367074E+00 0.2000428E-06 0.8367072E+00 0.0000000E+00 10 Fe++ 0.7929873E-01 0.2116156E-04 0.7927757E-01 0.0000000E+00 11 Na+ 0.4449247E-03 0.4449247E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.989098E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 73.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1388E-02 -2.858 0.7053 -0.152 0.8483 0.1833 brucite 0.7823E-01 -1.107 4.563 0.659 5.488 1.927 greenalite 0.1362E-01 -1.866 5.062 0.704 6.088 1.631 lizardite 0.2528 -0.597 70.06 1.845 84.26 26.92 magnetite 0.1169E-01 -1.932 2.706 0.432 3.254 0.5203 troilite-low 0.5828E-03 -3.234 0.5123E-01 -1.290 0.6161E-01 0.1060E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5111E-01 0.5111E-01 1.0000 -1.291 lizardite 0.9489E+00 0.9489E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 83.147792 g Volume = 31.187711 cm3 Porosity: -2.5925% V(tot) - V(min): -.78811E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 73.4990000 g log = 1.8663 Original solution: 999.9993000 g Original solution / Rock added: 13.61 (Water/Rock Ratio), log = 1.1337 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.7816 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4555E-02 0.7748 0.3099E-01 0.4000E-01 CO2,gas 0.2441E-29 1.1089 0.2377E-28 0.2144E-28 CH4,gas 0.1089E-02 1.1556 0.1105E-01 0.9559E-02 H2,gas 0.9944E+00 1.0058 0.8783E+01 0.8732E+01 H2S,gas 0.2064E-09 0.9415 0.1707E-08 0.1813E-08 S2,gas 0.1675E-45 1.0000 0.1471E-44 0.1471E-44 CO,gas 0.7392E-32 1.0000 0.6492E-31 0.6492E-31 SO3,gas 0.1148E-78 1.0000 0.1008E-77 0.1008E-77 O2,gas 0.2149E-19 1.0000 0.1887E-18 0.1887E-18 SO2,gas 0.1406E-48 1.0000 0.1235E-47 0.1235E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.44 -29.62 -9.875 0.40416E+05 -28.624 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40338E+04 -1.957 4 H2,gas 9.42 9.36 -0.06 -0.032 0.76913E+02 0.944 5 H2S,gas -6.90 -16.67 -9.77 -4.884 0.13326E+05 -8.768 6 S2,gas -6.24 -52.07 -45.83 -7.051 0.62529E+05 -44.833 7 CO,gas 5.11 -27.07 -32.19 -9.904 0.43913E+05 -31.188 8 SO3,gas 24.88 -54.12 -79.00 -19.749 0.10777E+06 -77.997 9 O2,gas 66.26 -18.72 -84.98 -56.655 0.11594E+06 -83.982 10 SO2,gas 4.15 -44.76 -48.91 -13.042 0.66725E+05 -47.908 11 HCl,gas 7.30 -15.55 -22.85 -11.426 0.31177E+05 -22.852 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13568E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15701E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31165E+04 36 hedenbergite 19.24 15.63 -3.62 -0.362 0.49320E+04 42 fayalite 19.91 16.33 -3.58 -0.512 0.48883E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65735E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27669E+04 50 iron 24.46 22.03 -2.43 -0.511 0.33093E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.323 0.53920E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49020E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.776 0.42333E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.251 0.93226E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38093E+04 92 wollastonite 13.43 11.97 -1.47 -0.293 0.20002E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30112E+04 94 akaganeite 10.87 7.99 -2.88 -0.624 0.39346E+04 101 jennite 29.46 25.95 -3.50 -0.451 0.47773E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24994E+04 103 tobermorite 11.34 8.46 -2.88 -0.785 0.39229E+04 106 ferrous-oxide 13.53 12.67 -0.87 -0.217 0.11827E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 73.4990000 g New total amount of reactant added: 74.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4176E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 74.4990000 Water: Moles liquid = 0.5488E+02 kg liquid = 0.9886E+00 Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999 Stoichiometric ionic strength = .5300317E-02 Osmotic coef. = 0.9487 True ionic strength = .1124008E-01 Chg. balance for total moles = -.4176E-13 Max. difference allowed = 0.2055E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17476E-11 -11.7576 0.15471E-11 -11.8105 0.88529E+00 -0.0529 2 H2O 0.99988E+00 -0.0001 0.99988E+00 -0.0001 3 Cl- 0.20765E-03 -3.6827 0.18299E-03 -3.7376 0.88124E+00 -0.0549 4 SO4-- 0.47696E-30 -30.3215 0.30608E-30 -30.5142 0.64174E+00 -0.1926 5 HCO3- 0.26002E-24 -24.5850 0.22923E-24 -24.6397 0.88158E+00 -0.0547 6 HS- 0.15562E-04 -4.8079 0.13715E-04 -4.8628 0.88127E+00 -0.0549 7 H4SiO4 0.98353E-09 -9.0072 0.98353E-09 -9.0072 0.10000E+01 0.0000 8 Ca++ 0.35152E-02 -2.4540 0.22487E-02 -2.6481 0.63971E+00 -0.1940 9 Mg++ 0.10256E-06 -6.9890 0.65508E-07 -7.1837 0.63876E+00 -0.1947 10 Fe++ 0.17464E-10 -10.7579 0.11159E-10 -10.9524 0.63897E+00 -0.1945 11 Na+ 0.45233E-03 -3.3445 0.39852E-03 -3.3995 0.88104E+00 -0.0550 12 HSiO3- 0.10415E-06 -6.9823 0.91781E-07 -7.0372 0.88124E+00 -0.0549 13 Ca(HSiO3)+ 0.23905E-08 -8.6215 0.21075E-08 -8.6762 0.88160E+00 -0.0547 14 Mg(HSiO3)+ 0.12384E-12 -12.9071 0.10918E-12 -12.9619 0.88160E+00 -0.0547 15 NaHSiO3,aq 0.24721E-08 -8.6069 0.24721E-08 -8.6069 0.10000E+01 0.0000 16 CH4,aq 0.13220E-04 -4.8788 0.13204E-04 -4.8793 0.99877E+00 -0.0005 17 C2H6,aq 0.16358E-19 -19.7863 0.16338E-19 -19.7868 0.99877E+00 -0.0005 26 CaCl+ 0.23763E-06 -6.6241 0.20950E-06 -6.6788 0.88160E+00 -0.0547 27 CaCl2,aq 0.17001E-10 -10.7695 0.17001E-10 -10.7695 0.10000E+01 0.0000 28 CaOH+ 0.24149E-03 -3.6171 0.21290E-03 -3.6718 0.88160E+00 -0.0547 30 HCl,aq 0.55526E-16 -16.2555 0.55526E-16 -16.2555 0.10000E+01 0.0000 35 FeCl+ 0.15981E-14 -14.7964 0.14089E-14 -14.8511 0.88160E+00 -0.0547 38 FeO,aq 0.18403E-07 -7.7351 0.18403E-07 -7.7351 0.10000E+01 0.0000 39 FeOH+ 0.39804E-08 -8.4001 0.35091E-08 -8.4548 0.88160E+00 -0.0547 40 HFeO2- 0.21445E-04 -4.6687 0.18898E-04 -4.7236 0.88124E+00 -0.0549 41 FeO+ 0.60926E-18 -18.2152 0.53712E-18 -18.2699 0.88160E+00 -0.0547 43 FeO2- 0.27001E-10 -10.5686 0.23794E-10 -10.6235 0.88124E+00 -0.0549 44 HFeO2,aq 0.14708E-12 -12.8324 0.14708E-12 -12.8324 0.10000E+01 0.0000 45 H2,aq 0.68826E-02 -2.1622 0.68742E-02 -2.1628 0.99877E+00 -0.0005 48 MgCl+ 0.99424E-11 -11.0025 0.87652E-11 -11.0572 0.88160E+00 -0.0547 49 MgOH+ 0.99602E-07 -7.0017 0.87809E-07 -7.0565 0.88160E+00 -0.0547 50 NaCl,aq 0.12153E-07 -7.9153 0.12153E-07 -7.9153 0.10000E+01 0.0000 51 NaOH,aq 0.16153E-05 -5.7918 0.16153E-05 -5.7918 0.10000E+01 0.0000 53 OH- 0.74800E-02 -2.1261 0.65907E-02 -2.1811 0.88111E+00 -0.0550 56 H2S,aq 0.20555E-09 -9.6871 0.20530E-09 -9.6876 0.99877E+00 -0.0005 Charge balance for all species = -.4470E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1747581E-11 -.9508361E-02 -.9580848E+01 0.0000 2 H2O 0.1000000E+01 0.5552291E+02 0.9999479E+06 0.0000 3 Cl- 0.2076515E-03 0.2079013E-03 0.7368412E+01 8.0729 4 SO4-- 0.4769582E-30 -.1733876E-02 -.1665066E+03 -6.8932 5 HCO3- 0.2600211E-24 0.1322026E-04 0.8064102E+00 -12.8293 6 HS- 0.1556249E-04 0.1749439E-02 0.5783927E+02 6.9477 7 H4SiO4 0.9835270E-09 0.1099962E-06 0.1056901E-01 -9.0072 8 Ca++ 0.3515204E-02 0.3756935E-02 0.1505232E+03 20.9729 9 Mg++ 0.1025561E-06 0.2021680E-06 0.4913566E-02 16.4373 10 Fe++ 0.1746409E-10 0.2146757E-04 0.1198523E+01 12.6686 11 Na+ 0.4523301E-03 0.4539600E-03 0.1043317E+02 8.4109 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1870944E+01 -.9400288E-02 -.1861543E+01 0.0000000E+00 2 H2O 0.5535485E+02 0.5489183E+02 0.4630150E+00 0.0000000E+00 3 Cl- 0.2055383E-03 0.2055383E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1588551E-02 -.1714169E-02 0.3302720E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9825459E-03 0.1729554E-02 -.2712100E-02 0.0000000E+00 7 H4SiO4 0.5443585E+00 0.1087460E-06 0.5443584E+00 0.0000000E+00 8 Ca++ 0.7985120E-02 0.3714233E-02 0.4270887E-02 0.0000000E+00 9 Mg++ 0.8480913E+00 0.1998702E-06 0.8480911E+00 0.0000000E+00 10 Fe++ 0.8037764E-01 0.2122357E-04 0.8035641E-01 0.0000000E+00 11 Na+ 0.4488003E-03 0.4488003E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.8327E-16 Mass of aqueous solution: 0.988944E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 74.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1424E-02 -2.847 0.7235 -0.141 0.8584 0.1880 brucite 0.7952E-01 -1.100 4.638 0.666 5.503 1.959 greenalite 0.1385E-01 -1.858 5.149 0.712 6.109 1.659 lizardite 0.2562 -0.591 70.99 1.851 84.23 27.27 magnetite 0.1179E-01 -1.929 2.729 0.436 3.238 0.5248 troilite-low 0.5906E-03 -3.229 0.5192E-01 -1.285 0.6160E-01 0.1074E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5130E-01 0.5130E-01 1.0000 -1.290 lizardite 0.9487E+00 0.9487E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 84.284318 g Volume = 31.615030 cm3 Porosity: -2.6475% V(tot) - V(min): -.81543E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 74.4990000 g log = 1.8722 Original solution: 999.9993000 g Original solution / Rock added: 13.42 (Water/Rock Ratio), log = 1.1278 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.8484 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4530E-02 0.7732 0.3099E-01 0.4008E-01 CO2,gas 0.2347E-29 1.1102 0.2306E-28 0.2077E-28 CH4,gas 0.1079E-02 1.1573 0.1105E-01 0.9548E-02 H2,gas 0.9944E+00 1.0058 0.8850E+01 0.8799E+01 H2S,gas 0.2044E-09 0.9411 0.1702E-08 0.1809E-08 S2,gas 0.1628E-45 1.0000 0.1441E-44 0.1441E-44 CO,gas 0.7171E-32 1.0000 0.6345E-31 0.6345E-31 SO3,gas 0.1102E-78 1.0000 0.9749E-78 0.9749E-78 O2,gas 0.2100E-19 1.0000 0.1858E-18 0.1858E-18 SO2,gas 0.1360E-48 1.0000 0.1203E-47 0.1203E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.45 -29.64 -9.879 0.40434E+05 -28.637 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40337E+04 -1.957 4 H2,gas 9.42 9.37 -0.05 -0.030 0.72379E+02 0.947 5 H2S,gas -6.90 -16.67 -9.77 -4.884 0.13328E+05 -8.769 6 S2,gas -6.24 -52.08 -45.84 -7.053 0.62541E+05 -44.841 7 CO,gas 5.11 -27.08 -32.20 -9.907 0.43927E+05 -31.198 8 SO3,gas 24.88 -54.14 -79.01 -19.753 0.10779E+06 -78.011 9 O2,gas 66.26 -18.73 -84.99 -56.659 0.11595E+06 -83.989 10 SO2,gas 4.15 -44.77 -48.92 -13.045 0.66740E+05 -47.920 11 HCl,gas 7.30 -15.55 -22.85 -11.425 0.31175E+05 -22.851 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13571E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15705E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31161E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49301E+04 42 fayalite 19.91 16.33 -3.58 -0.512 0.48854E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65736E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27685E+04 50 iron 24.46 22.03 -2.42 -0.510 0.33032E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.323 0.53935E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49015E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.775 0.42317E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.252 0.93301E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38088E+04 92 wollastonite 13.43 11.97 -1.47 -0.293 0.19997E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30107E+04 94 akaganeite 10.87 7.99 -2.88 -0.624 0.39354E+04 101 jennite 29.46 25.95 -3.50 -0.451 0.47764E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24988E+04 103 tobermorite 11.34 8.46 -2.88 -0.784 0.39225E+04 106 ferrous-oxide 13.53 12.67 -0.87 -0.216 0.11812E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 74.4990000 g New total amount of reactant added: 75.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4173E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 75.4990000 Water: Moles liquid = 0.5487E+02 kg liquid = 0.9885E+00 Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999 Stoichiometric ionic strength = .5284509E-02 Osmotic coef. = 0.9488 True ionic strength = .1124539E-01 Chg. balance for total moles = -.4173E-13 Max. difference allowed = 0.2064E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17467E-11 -11.7578 0.15463E-11 -11.8107 0.88527E+00 -0.0529 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.20860E-03 -3.6807 0.18382E-03 -3.7356 0.88122E+00 -0.0549 4 SO4-- 0.46218E-30 -30.3352 0.29658E-30 -30.5279 0.64169E+00 -0.1927 5 HCO3- 0.25250E-24 -24.5977 0.22259E-24 -24.6525 0.88156E+00 -0.0548 6 HS- 0.15532E-04 -4.8088 0.13687E-04 -4.8637 0.88125E+00 -0.0549 7 H4SiO4 0.98333E-09 -9.0073 0.98333E-09 -9.0073 0.10000E+01 0.0000 8 Ca++ 0.35156E-02 -2.4540 0.22488E-02 -2.6481 0.63965E+00 -0.1941 9 Mg++ 0.10246E-06 -6.9894 0.65443E-07 -7.1841 0.63870E+00 -0.1947 10 Fe++ 0.17492E-10 -10.7572 0.11176E-10 -10.9517 0.63891E+00 -0.1946 11 Na+ 0.45631E-03 -3.3407 0.40202E-03 -3.3958 0.88102E+00 -0.0550 12 HSiO3- 0.10418E-06 -6.9822 0.91810E-07 -7.0371 0.88122E+00 -0.0549 13 Ca(HSiO3)+ 0.23913E-08 -8.6214 0.21082E-08 -8.6761 0.88158E+00 -0.0547 14 Mg(HSiO3)+ 0.12375E-12 -12.9074 0.10910E-12 -12.9622 0.88158E+00 -0.0547 15 NaHSiO3,aq 0.24945E-08 -8.6030 0.24945E-08 -8.6030 0.10000E+01 0.0000 16 CH4,aq 0.13222E-04 -4.8787 0.13206E-04 -4.8792 0.99878E+00 -0.0005 17 C2H6,aq 0.16241E-19 -19.7894 0.16221E-19 -19.7899 0.99878E+00 -0.0005 26 CaCl+ 0.23872E-06 -6.6221 0.21045E-06 -6.6768 0.88158E+00 -0.0547 27 CaCl2,aq 0.17156E-10 -10.7656 0.17156E-10 -10.7656 0.10000E+01 0.0000 28 CaOH+ 0.24162E-03 -3.6169 0.21301E-03 -3.6716 0.88158E+00 -0.0547 30 HCl,aq 0.55750E-16 -16.2538 0.55750E-16 -16.2538 0.10000E+01 0.0000 35 FeCl+ 0.16078E-14 -14.7938 0.14174E-14 -14.8485 0.88158E+00 -0.0547 38 FeO,aq 0.18449E-07 -7.7340 0.18449E-07 -7.7340 0.10000E+01 0.0000 39 FeOH+ 0.39884E-08 -8.3992 0.35161E-08 -8.4539 0.88158E+00 -0.0547 40 HFeO2- 0.21510E-04 -4.6674 0.18955E-04 -4.7223 0.88122E+00 -0.0549 41 FeO+ 0.60821E-18 -18.2159 0.53618E-18 -18.2707 0.88158E+00 -0.0547 43 FeO2- 0.26981E-10 -10.5689 0.23776E-10 -10.6239 0.88122E+00 -0.0549 44 HFeO2,aq 0.14690E-12 -12.8330 0.14690E-12 -12.8330 0.10000E+01 0.0000 45 H2,aq 0.69345E-02 -2.1590 0.69260E-02 -2.1595 0.99878E+00 -0.0005 48 MgCl+ 0.99778E-11 -11.0010 0.87962E-11 -11.0557 0.88158E+00 -0.0547 49 MgOH+ 0.99554E-07 -7.0019 0.87765E-07 -7.0567 0.88158E+00 -0.0547 50 NaCl,aq 0.12316E-07 -7.9095 0.12316E-07 -7.9095 0.10000E+01 0.0000 51 NaOH,aq 0.16302E-05 -5.7878 0.16302E-05 -5.7878 0.10000E+01 0.0000 53 OH- 0.74839E-02 -2.1259 0.65940E-02 -2.1808 0.88109E+00 -0.0550 56 H2S,aq 0.20503E-09 -9.6882 0.20478E-09 -9.6887 0.99878E+00 -0.0005 Charge balance for all species = -.4474E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1746741E-11 -.9525596E-02 -.9598211E+01 0.0000 2 H2O 0.1000000E+01 0.5552297E+02 0.9999486E+06 0.0000 3 Cl- 0.2086001E-03 0.2088512E-03 0.7402074E+01 8.0751 4 SO4-- 0.4621826E-30 -.1746847E-02 -.1677522E+03 -6.9065 5 HCO3- 0.2524956E-24 0.1322232E-04 0.8065354E+00 -12.8418 6 HS- 0.1553170E-04 0.1762379E-02 0.5826708E+02 6.9470 7 H4SiO4 0.9833349E-09 0.1100538E-06 0.1057454E-01 -9.0073 8 Ca++ 0.3515602E-02 0.3757466E-02 0.1505444E+03 20.9733 9 Mg++ 0.1024625E-06 0.2020268E-06 0.4910132E-02 16.4373 10 Fe++ 0.1749188E-10 0.2153268E-04 0.1202158E+01 12.6697 11 Na+ 0.4563064E-03 0.4579515E-03 0.1052490E+02 8.4149 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1896058E+01 -.9415861E-02 -.1886642E+01 0.0000000E+00 2 H2O 0.5535280E+02 0.5488335E+02 0.4694514E+00 0.0000000E+00 3 Cl- 0.2064452E-03 0.2064452E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1609532E-02 -.1726724E-02 0.3336255E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.9957346E-03 0.1742077E-02 -.2737811E-02 0.0000000E+00 7 H4SiO4 0.5516655E+00 0.1087860E-06 0.5516654E+00 0.0000000E+00 8 Ca++ 0.8092110E-02 0.3714181E-02 0.4377930E-02 0.0000000E+00 9 Mg++ 0.8594752E+00 0.1996995E-06 0.8594750E+00 0.0000000E+00 10 Fe++ 0.8145655E-01 0.2128462E-04 0.8143526E-01 0.0000000E+00 11 Na+ 0.4526759E-03 0.4526759E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2776E-16 Mass of aqueous solution: 0.988791E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 75.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1459E-02 -2.836 0.7416 -0.130 0.8682 0.1927 brucite 0.8080E-01 -1.093 4.713 0.673 5.518 1.990 greenalite 0.1409E-01 -1.851 5.237 0.719 6.130 1.688 lizardite 0.2596 -0.586 71.93 1.857 84.20 27.63 magnetite 0.1189E-01 -1.925 2.752 0.440 3.221 0.5291 troilite-low 0.5984E-03 -3.223 0.5261E-01 -1.279 0.6158E-01 0.1088E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5148E-01 0.5148E-01 1.0000 -1.288 lizardite 0.9485E+00 0.9485E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 85.420869 g Volume = 32.042373 cm3 Porosity: -2.7012% V(tot) - V(min): -.84277E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 75.4990000 g log = 1.8779 Original solution: 999.9993000 g Original solution / Rock added: 13.25 (Water/Rock Ratio), log = 1.1221 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.9144 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4505E-02 0.7716 0.3099E-01 0.4016E-01 CO2,gas 0.2258E-29 1.1116 0.2238E-28 0.2013E-28 CH4,gas 0.1070E-02 1.1589 0.1105E-01 0.9536E-02 H2,gas 0.9944E+00 1.0059 0.8917E+01 0.8865E+01 H2S,gas 0.2025E-09 0.9406 0.1698E-08 0.1805E-08 S2,gas 0.1584E-45 1.0000 0.1412E-44 0.1412E-44 CO,gas 0.6960E-32 1.0000 0.6205E-31 0.6205E-31 SO3,gas 0.1059E-78 1.0000 0.9437E-78 0.9437E-78 O2,gas 0.2053E-19 1.0000 0.1830E-18 0.1830E-18 SO2,gas 0.1317E-48 1.0000 0.1174E-47 0.1174E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.46 -29.65 -9.883 0.40451E+05 -28.650 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40337E+04 -1.957 4 H2,gas 9.42 9.37 -0.05 -0.028 0.67928E+02 0.950 5 H2S,gas -6.90 -16.67 -9.77 -4.885 0.13329E+05 -8.770 6 S2,gas -6.24 -52.09 -45.85 -7.054 0.62553E+05 -44.850 7 CO,gas 5.11 -27.09 -32.21 -9.910 0.43940E+05 -31.207 8 SO3,gas 24.88 -54.15 -79.03 -19.756 0.10781E+06 -78.025 9 O2,gas 66.26 -18.74 -85.00 -56.664 0.11596E+06 -83.995 10 SO2,gas 4.15 -44.78 -48.93 -13.048 0.66755E+05 -47.930 11 HCl,gas 7.30 -15.55 -22.85 -11.424 0.31173E+05 -22.849 25 chrysotile 32.29 31.30 -0.99 -0.083 0.13573E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15710E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31157E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49282E+04 42 fayalite 19.91 16.33 -3.58 -0.511 0.48825E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65737E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27699E+04 50 iron 24.46 22.04 -2.42 -0.509 0.32973E+04 59 magnesioferrite 36.36 32.41 -3.95 -0.323 0.53950E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49010E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.775 0.42303E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.252 0.93375E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38083E+04 92 wollastonite 13.43 11.97 -1.47 -0.293 0.19992E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30102E+04 94 akaganeite 10.87 7.99 -2.89 -0.624 0.39361E+04 101 jennite 29.46 25.96 -3.50 -0.451 0.47755E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24982E+04 103 tobermorite 11.34 8.46 -2.87 -0.784 0.39221E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.216 0.11797E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 75.4990000 g New total amount of reactant added: 76.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4171E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 76.4990000 Water: Moles liquid = 0.5486E+02 kg liquid = 0.9883E+00 Moles total = 0.5535E+02 kg total = 0.9972E+00 Activity = 0.9999 Stoichiometric ionic strength = .5268857E-02 Osmotic coef. = 0.9488 True ionic strength = .1125062E-01 Chg. balance for total moles = -.4171E-13 Max. difference allowed = 0.2074E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17459E-11 -11.7580 0.15456E-11 -11.8109 0.88525E+00 -0.0529 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.20955E-03 -3.6787 0.18465E-03 -3.7336 0.88120E+00 -0.0549 4 SO4-- 0.44812E-30 -30.3486 0.28753E-30 -30.5413 0.64163E+00 -0.1927 5 HCO3- 0.24532E-24 -24.6103 0.21626E-24 -24.6650 0.88154E+00 -0.0548 6 HS- 0.15502E-04 -4.8096 0.13660E-04 -4.8645 0.88123E+00 -0.0549 7 H4SiO4 0.98315E-09 -9.0074 0.98315E-09 -9.0074 0.10000E+01 0.0000 8 Ca++ 0.35160E-02 -2.4540 0.22488E-02 -2.6480 0.63959E+00 -0.1941 9 Mg++ 0.10237E-06 -6.9898 0.65378E-07 -7.1846 0.63864E+00 -0.1947 10 Fe++ 0.17519E-10 -10.7565 0.11192E-10 -10.9511 0.63886E+00 -0.1946 11 Na+ 0.46028E-03 -3.3370 0.40551E-03 -3.3920 0.88100E+00 -0.0550 12 HSiO3- 0.10422E-06 -6.9821 0.91837E-07 -7.0370 0.88120E+00 -0.0549 13 Ca(HSiO3)+ 0.23922E-08 -8.6212 0.21088E-08 -8.6760 0.88156E+00 -0.0547 14 Mg(HSiO3)+ 0.12367E-12 -12.9077 0.10902E-12 -12.9625 0.88156E+00 -0.0547 15 NaHSiO3,aq 0.25170E-08 -8.5991 0.25170E-08 -8.5991 0.10000E+01 0.0000 16 CH4,aq 0.13224E-04 -4.8786 0.13208E-04 -4.8792 0.99878E+00 -0.0005 17 C2H6,aq 0.16126E-19 -19.7925 0.16107E-19 -19.7930 0.99878E+00 -0.0005 26 CaCl+ 0.23982E-06 -6.6201 0.21141E-06 -6.6749 0.88156E+00 -0.0547 27 CaCl2,aq 0.17312E-10 -10.7617 0.17312E-10 -10.7617 0.10000E+01 0.0000 28 CaOH+ 0.24175E-03 -3.6166 0.21312E-03 -3.6714 0.88156E+00 -0.0547 30 HCl,aq 0.55975E-16 -16.2520 0.55975E-16 -16.2520 0.10000E+01 0.0000 35 FeCl+ 0.16175E-14 -14.7912 0.14259E-14 -14.8459 0.88156E+00 -0.0547 38 FeO,aq 0.18495E-07 -7.7330 0.18495E-07 -7.7330 0.10000E+01 0.0000 39 FeOH+ 0.39964E-08 -8.3983 0.35230E-08 -8.4531 0.88156E+00 -0.0547 40 HFeO2- 0.21574E-04 -4.6661 0.19011E-04 -4.7210 0.88120E+00 -0.0549 41 FeO+ 0.60717E-18 -18.2167 0.53526E-18 -18.2714 0.88156E+00 -0.0547 43 FeO2- 0.26962E-10 -10.5693 0.23759E-10 -10.6242 0.88120E+00 -0.0549 44 HFeO2,aq 0.14672E-12 -12.8335 0.14672E-12 -12.8335 0.10000E+01 0.0000 45 H2,aq 0.69858E-02 -2.1558 0.69773E-02 -2.1563 0.99878E+00 -0.0005 48 MgCl+ 0.10013E-10 -10.9994 0.88273E-11 -11.0542 0.88156E+00 -0.0547 49 MgOH+ 0.99507E-07 -7.0021 0.87722E-07 -7.0569 0.88156E+00 -0.0547 50 NaCl,aq 0.12479E-07 -7.9038 0.12479E-07 -7.9038 0.10000E+01 0.0000 51 NaOH,aq 0.16452E-05 -5.7838 0.16452E-05 -5.7838 0.10000E+01 0.0000 53 OH- 0.74878E-02 -2.1256 0.65973E-02 -2.1806 0.88107E+00 -0.0550 56 H2S,aq 0.20453E-09 -9.6892 0.20428E-09 -9.6898 0.99878E+00 -0.0005 Charge balance for all species = -.4442E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1745912E-11 -.9542639E-02 -.9615382E+01 0.0000 2 H2O 0.1000000E+01 0.5552302E+02 0.9999493E+06 0.0000 3 Cl- 0.2095490E-03 0.2098013E-03 0.7435746E+01 8.0773 4 SO4-- 0.4481216E-30 -.1759679E-02 -.1689844E+03 -6.9195 5 HCO3- 0.2453192E-24 0.1322438E-04 0.8066607E+00 -12.8541 6 HS- 0.1550157E-04 0.1775181E-02 0.5869033E+02 6.9464 7 H4SiO4 0.9831456E-09 0.1101110E-06 0.1058003E-01 -9.0074 8 Ca++ 0.3515977E-02 0.3757973E-02 0.1505646E+03 20.9738 9 Mg++ 0.1023701E-06 0.2018875E-06 0.4906744E-02 16.4373 10 Fe++ 0.1751912E-10 0.2159687E-04 0.1205741E+01 12.6707 11 Na+ 0.4602839E-03 0.4619441E-03 0.1061666E+02 8.4189 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1921171E+01 -.9431240E-02 -.1911740E+01 0.0000000E+00 2 H2O 0.5535075E+02 0.5487486E+02 0.4758896E+00 0.0000000E+00 3 Cl- 0.2073521E-03 0.2073521E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1630513E-02 -.1739137E-02 0.3369650E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1008923E-02 0.1754458E-02 -.2763381E-02 0.0000000E+00 7 H4SiO4 0.5589724E+00 0.1088256E-06 0.5589723E+00 0.0000000E+00 8 Ca++ 0.8199100E-02 0.3714103E-02 0.4484997E-02 0.0000000E+00 9 Mg++ 0.8708592E+00 0.1995307E-06 0.8708590E+00 0.0000000E+00 10 Fe++ 0.8253546E-01 0.2134475E-04 0.8251411E-01 0.0000000E+00 11 Na+ 0.4565515E-03 0.4565515E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.988637E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 76.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1495E-02 -2.825 0.7597 -0.119 0.8777 0.1974 brucite 0.8210E-01 -1.086 4.789 0.680 5.532 2.022 greenalite 0.1432E-01 -1.844 5.324 0.726 6.151 1.716 lizardite 0.2629 -0.580 72.86 1.862 84.17 27.99 magnetite 0.1198E-01 -1.921 2.774 0.443 3.205 0.5335 troilite-low 0.6063E-03 -3.217 0.5329E-01 -1.273 0.6157E-01 0.1102E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5166E-01 0.5166E-01 1.0000 -1.287 lizardite 0.9483E+00 0.9483E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 86.557443 g Volume = 32.469742 cm3 Porosity: -2.7536% V(tot) - V(min): -.87014E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 76.4990000 g log = 1.8837 Original solution: 999.9993000 g Original solution / Rock added: 13.07 (Water/Rock Ratio), log = 1.1163 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 8.9798 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4482E-02 0.7701 0.3099E-01 0.4024E-01 CO2,gas 0.2174E-29 1.1129 0.2173E-28 0.1953E-28 CH4,gas 0.1061E-02 1.1604 0.1105E-01 0.9524E-02 H2,gas 0.9945E+00 1.0059 0.8983E+01 0.8930E+01 H2S,gas 0.2006E-09 0.9402 0.1694E-08 0.1802E-08 S2,gas 0.1542E-45 1.0000 0.1385E-44 0.1385E-44 CO,gas 0.6760E-32 1.0000 0.6070E-31 0.6070E-31 SO3,gas 0.1018E-78 1.0000 0.9140E-78 0.9140E-78 O2,gas 0.2009E-19 1.0000 0.1804E-18 0.1804E-18 SO2,gas 0.1275E-48 1.0000 0.1145E-47 0.1145E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.24235E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.48 -29.66 -9.888 0.40469E+05 -28.663 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40336E+04 -1.957 4 H2,gas 9.42 9.37 -0.05 -0.027 0.63557E+02 0.953 5 H2S,gas -6.90 -16.68 -9.77 -4.886 0.13331E+05 -8.771 6 S2,gas -6.24 -52.09 -45.86 -7.055 0.62564E+05 -44.859 7 CO,gas 5.11 -27.10 -32.22 -9.913 0.43953E+05 -31.217 8 SO3,gas 24.88 -54.16 -79.04 -19.760 0.10783E+06 -78.039 9 O2,gas 66.26 -18.74 -85.00 -56.668 0.11597E+06 -84.002 10 SO2,gas 4.15 -44.79 -48.94 -13.051 0.66770E+05 -47.941 11 HCl,gas 7.30 -15.54 -22.85 -11.424 0.31170E+05 -22.847 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13575E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15715E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31153E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49264E+04 42 fayalite 19.91 16.33 -3.58 -0.511 0.48797E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65738E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27714E+04 50 iron 24.46 22.04 -2.41 -0.508 0.32914E+04 59 magnesioferrite 36.36 32.41 -3.96 -0.323 0.53965E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49005E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.775 0.42288E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.68 -0.252 0.93447E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38078E+04 92 wollastonite 13.43 11.97 -1.47 -0.293 0.19988E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30097E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39368E+04 101 jennite 29.46 25.96 -3.50 -0.451 0.47746E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24976E+04 103 tobermorite 11.34 8.46 -2.87 -0.784 0.39217E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.216 0.11783E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 76.4990000 g New total amount of reactant added: 77.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4190E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 77.4990000 Water: Moles liquid = 0.5485E+02 kg liquid = 0.9882E+00 Moles total = 0.5535E+02 kg total = 0.9971E+00 Activity = 0.9999 Stoichiometric ionic strength = .5253359E-02 Osmotic coef. = 0.9489 True ionic strength = .1125579E-01 Chg. balance for total moles = -.4190E-13 Max. difference allowed = 0.2083E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17451E-11 -11.7582 0.15448E-11 -11.8111 0.88523E+00 -0.0529 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21050E-03 -3.6768 0.18549E-03 -3.7317 0.88118E+00 -0.0549 4 SO4-- 0.43473E-30 -30.3618 0.27891E-30 -30.5545 0.64158E+00 -0.1928 5 HCO3- 0.23847E-24 -24.6226 0.21022E-24 -24.6773 0.88152E+00 -0.0548 6 HS- 0.15472E-04 -4.8105 0.13634E-04 -4.8654 0.88121E+00 -0.0549 7 H4SiO4 0.98296E-09 -9.0075 0.98296E-09 -9.0075 0.10000E+01 0.0000 8 Ca++ 0.35163E-02 -2.4539 0.22488E-02 -2.6480 0.63954E+00 -0.1941 9 Mg++ 0.10228E-06 -6.9902 0.65314E-07 -7.1850 0.63859E+00 -0.1948 10 Fe++ 0.17546E-10 -10.7558 0.11208E-10 -10.9505 0.63880E+00 -0.1946 11 Na+ 0.46426E-03 -3.3332 0.40901E-03 -3.3883 0.88098E+00 -0.0550 12 HSiO3- 0.10425E-06 -6.9819 0.91865E-07 -7.0368 0.88118E+00 -0.0549 13 Ca(HSiO3)+ 0.23930E-08 -8.6211 0.21095E-08 -8.6758 0.88154E+00 -0.0548 14 Mg(HSiO3)+ 0.12359E-12 -12.9080 0.10895E-12 -12.9628 0.88154E+00 -0.0548 15 NaHSiO3,aq 0.25394E-08 -8.5953 0.25394E-08 -8.5953 0.10000E+01 0.0000 16 CH4,aq 0.13226E-04 -4.8786 0.13210E-04 -4.8791 0.99878E+00 -0.0005 17 C2H6,aq 0.16015E-19 -19.7955 0.15995E-19 -19.7960 0.99878E+00 -0.0005 26 CaCl+ 0.24090E-06 -6.6182 0.21237E-06 -6.6729 0.88154E+00 -0.0548 27 CaCl2,aq 0.17469E-10 -10.7577 0.17469E-10 -10.7577 0.10000E+01 0.0000 28 CaOH+ 0.24188E-03 -3.6164 0.21323E-03 -3.6712 0.88154E+00 -0.0548 30 HCl,aq 0.56200E-16 -16.2503 0.56200E-16 -16.2503 0.10000E+01 0.0000 35 FeCl+ 0.16272E-14 -14.7886 0.14344E-14 -14.8433 0.88154E+00 -0.0548 38 FeO,aq 0.18539E-07 -7.7319 0.18539E-07 -7.7319 0.10000E+01 0.0000 39 FeOH+ 0.40042E-08 -8.3975 0.35298E-08 -8.4522 0.88154E+00 -0.0548 40 HFeO2- 0.21638E-04 -4.6648 0.19067E-04 -4.7197 0.88118E+00 -0.0549 41 FeO+ 0.60616E-18 -18.2174 0.53435E-18 -18.2722 0.88154E+00 -0.0548 43 FeO2- 0.26943E-10 -10.5696 0.23742E-10 -10.6245 0.88118E+00 -0.0549 44 HFeO2,aq 0.14654E-12 -12.8340 0.14654E-12 -12.8340 0.10000E+01 0.0000 45 H2,aq 0.70366E-02 -2.1526 0.70280E-02 -2.1532 0.99878E+00 -0.0005 48 MgCl+ 0.10049E-10 -10.9979 0.88584E-11 -11.0526 0.88154E+00 -0.0548 49 MgOH+ 0.99461E-07 -7.0023 0.87679E-07 -7.0571 0.88154E+00 -0.0548 50 NaCl,aq 0.12643E-07 -7.8981 0.12643E-07 -7.8981 0.10000E+01 0.0000 51 NaOH,aq 0.16602E-05 -5.7798 0.16602E-05 -5.7798 0.10000E+01 0.0000 53 OH- 0.74916E-02 -2.1254 0.66005E-02 -2.1804 0.88105E+00 -0.0550 56 H2S,aq 0.20404E-09 -9.6903 0.20379E-09 -9.6908 0.99878E+00 -0.0005 Charge balance for all species = -.4438E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1745094E-11 -.9559494E-02 -.9632363E+01 0.0000 2 H2O 0.1000000E+01 0.5552308E+02 0.9999499E+06 0.0000 3 Cl- 0.2104982E-03 0.2107517E-03 0.7469429E+01 8.0794 4 SO4-- 0.4347303E-30 -.1772375E-02 -.1702036E+03 -6.9323 5 HCO3- 0.2384707E-24 0.1322644E-04 0.8067861E+00 -12.8662 6 HS- 0.1547208E-04 0.1787848E-02 0.5910908E+02 6.9458 7 H4SiO4 0.9829591E-09 0.1101678E-06 0.1058549E-01 -9.0075 8 Ca++ 0.3516330E-02 0.3758454E-02 0.1505839E+03 20.9742 9 Mg++ 0.1022789E-06 0.2017499E-06 0.4903399E-02 16.4373 10 Fe++ 0.1754583E-10 0.2166016E-04 0.1209274E+01 12.6718 11 Na+ 0.4642627E-03 0.4659381E-03 0.1070845E+02 8.4229 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1946285E+01 -.9446427E-02 -.1936839E+01 0.0000000E+00 2 H2O 0.5534870E+02 0.5486637E+02 0.4823295E+00 0.0000000E+00 3 Cl- 0.2082590E-03 0.2082590E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1651493E-02 -.1751412E-02 0.3402906E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1022112E-02 0.1766702E-02 -.2788814E-02 0.0000000E+00 7 H4SiO4 0.5662793E+00 0.1088648E-06 0.5662792E+00 0.0000000E+00 8 Ca++ 0.8306090E-02 0.3714000E-02 0.4592090E-02 0.0000000E+00 9 Mg++ 0.8822431E+00 0.1993637E-06 0.8822429E+00 0.0000000E+00 10 Fe++ 0.8361436E-01 0.2140397E-04 0.8359296E-01 0.0000000E+00 11 Na+ 0.4604271E-03 0.4604271E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3608E-15 Mass of aqueous solution: 0.988484E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 77.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1531E-02 -2.815 0.7779 -0.109 0.8870 0.2021 brucite 0.8339E-01 -1.079 4.864 0.687 5.547 2.054 greenalite 0.1456E-01 -1.837 5.412 0.733 6.171 1.744 lizardite 0.2663 -0.575 73.79 1.868 84.14 28.35 magnetite 0.1208E-01 -1.918 2.797 0.447 3.189 0.5378 troilite-low 0.6141E-03 -3.212 0.5398E-01 -1.268 0.6156E-01 0.1116E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5184E-01 0.5184E-01 1.0000 -1.285 lizardite 0.9482E+00 0.9482E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 87.694040 g Volume = 32.897135 cm3 Porosity: -2.8048% V(tot) - V(min): -.89753E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 77.4990000 g log = 1.8893 Original solution: 999.9993000 g Original solution / Rock added: 12.90 (Water/Rock Ratio), log = 1.1107 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.0444 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4458E-02 0.7686 0.3099E-01 0.4032E-01 CO2,gas 0.2095E-29 1.1143 0.2111E-28 0.1895E-28 CH4,gas 0.1052E-02 1.1620 0.1105E-01 0.9513E-02 H2,gas 0.9945E+00 1.0060 0.9048E+01 0.8995E+01 H2S,gas 0.1988E-09 0.9398 0.1690E-08 0.1798E-08 S2,gas 0.1502E-45 1.0000 0.1358E-44 0.1358E-44 CO,gas 0.6568E-32 1.0000 0.5940E-31 0.5940E-31 SO3,gas 0.9793E-79 1.0000 0.8858E-78 0.8858E-78 O2,gas 0.1966E-19 1.0000 0.1778E-18 0.1778E-18 SO2,gas 0.1236E-48 1.0000 0.1118E-47 0.1118E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.49 -29.68 -9.892 0.40486E+05 -28.675 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40335E+04 -1.956 4 H2,gas 9.42 9.38 -0.04 -0.025 0.59264E+02 0.957 5 H2S,gas -6.90 -16.68 -9.77 -4.886 0.13332E+05 -8.772 6 S2,gas -6.24 -52.10 -45.87 -7.056 0.62576E+05 -44.867 7 CO,gas 5.11 -27.11 -32.23 -9.916 0.43966E+05 -31.226 8 SO3,gas 24.88 -54.18 -79.05 -19.763 0.10785E+06 -78.053 9 O2,gas 66.26 -18.75 -85.01 -56.672 0.11598E+06 -84.008 10 SO2,gas 4.15 -44.80 -48.95 -13.054 0.66784E+05 -47.952 11 HCl,gas 7.30 -15.54 -22.85 -11.423 0.31168E+05 -22.845 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13577E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15719E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31150E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49246E+04 42 fayalite 19.91 16.34 -3.57 -0.511 0.48769E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65740E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27728E+04 50 iron 24.46 22.05 -2.41 -0.507 0.32857E+04 59 magnesioferrite 36.36 32.41 -3.96 -0.323 0.53979E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.49000E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.775 0.42274E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.252 0.93518E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38073E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19983E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30092E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39375E+04 101 jennite 29.46 25.96 -3.50 -0.451 0.47737E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24970E+04 103 tobermorite 11.34 8.46 -2.87 -0.784 0.39213E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.216 0.11768E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 77.4990000 g New total amount of reactant added: 78.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4209E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 78.4990000 Water: Moles liquid = 0.5484E+02 kg liquid = 0.9880E+00 Moles total = 0.5535E+02 kg total = 0.9971E+00 Activity = 0.9999 Stoichiometric ionic strength = .5238013E-02 Osmotic coef. = 0.9490 True ionic strength = .1126089E-01 Chg. balance for total moles = -.4209E-13 Max. difference allowed = 0.2092E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17443E-11 -11.7584 0.15441E-11 -11.8113 0.88521E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21145E-03 -3.6748 0.18632E-03 -3.7297 0.88116E+00 -0.0549 4 SO4-- 0.42197E-30 -30.3747 0.27070E-30 -30.5675 0.64152E+00 -0.1928 5 HCO3- 0.23193E-24 -24.6346 0.20445E-24 -24.6894 0.88150E+00 -0.0548 6 HS- 0.15443E-04 -4.8113 0.13608E-04 -4.8662 0.88119E+00 -0.0549 7 H4SiO4 0.98278E-09 -9.0075 0.98278E-09 -9.0075 0.10000E+01 0.0000 8 Ca++ 0.35167E-02 -2.4539 0.22489E-02 -2.6480 0.63948E+00 -0.1942 9 Mg++ 0.10219E-06 -6.9906 0.65251E-07 -7.1854 0.63853E+00 -0.1948 10 Fe++ 0.17572E-10 -10.7552 0.11224E-10 -10.9499 0.63875E+00 -0.1947 11 Na+ 0.46824E-03 -3.3295 0.41250E-03 -3.3846 0.88096E+00 -0.0550 12 HSiO3- 0.10429E-06 -6.9818 0.91892E-07 -7.0367 0.88116E+00 -0.0549 13 Ca(HSiO3)+ 0.23938E-08 -8.6209 0.21101E-08 -8.6757 0.88152E+00 -0.0548 14 Mg(HSiO3)+ 0.12351E-12 -12.9083 0.10888E-12 -12.9631 0.88152E+00 -0.0548 15 NaHSiO3,aq 0.25619E-08 -8.5914 0.25619E-08 -8.5914 0.10000E+01 0.0000 16 CH4,aq 0.13228E-04 -4.8785 0.13212E-04 -4.8790 0.99879E+00 -0.0005 17 C2H6,aq 0.15906E-19 -19.7984 0.15887E-19 -19.7990 0.99879E+00 -0.0005 26 CaCl+ 0.24199E-06 -6.6162 0.21332E-06 -6.6710 0.88152E+00 -0.0548 27 CaCl2,aq 0.17626E-10 -10.7539 0.17626E-10 -10.7539 0.10000E+01 0.0000 28 CaOH+ 0.24201E-03 -3.6162 0.21333E-03 -3.6709 0.88152E+00 -0.0548 30 HCl,aq 0.56425E-16 -16.2485 0.56425E-16 -16.2485 0.10000E+01 0.0000 35 FeCl+ 0.16368E-14 -14.7860 0.14429E-14 -14.8408 0.88152E+00 -0.0548 38 FeO,aq 0.18583E-07 -7.7309 0.18583E-07 -7.7309 0.10000E+01 0.0000 39 FeOH+ 0.40118E-08 -8.3967 0.35365E-08 -8.4514 0.88152E+00 -0.0548 40 HFeO2- 0.21700E-04 -4.6635 0.19121E-04 -4.7185 0.88116E+00 -0.0549 41 FeO+ 0.60516E-18 -18.2181 0.53346E-18 -18.2729 0.88152E+00 -0.0548 43 FeO2- 0.26925E-10 -10.5698 0.23725E-10 -10.6248 0.88116E+00 -0.0549 44 HFeO2,aq 0.14636E-12 -12.8346 0.14636E-12 -12.8346 0.10000E+01 0.0000 45 H2,aq 0.70868E-02 -2.1495 0.70782E-02 -2.1501 0.99879E+00 -0.0005 48 MgCl+ 0.10084E-10 -10.9964 0.88896E-11 -11.0511 0.88152E+00 -0.0548 49 MgOH+ 0.99415E-07 -7.0025 0.87636E-07 -7.0573 0.88152E+00 -0.0548 50 NaCl,aq 0.12809E-07 -7.8925 0.12809E-07 -7.8925 0.10000E+01 0.0000 51 NaOH,aq 0.16752E-05 -5.7759 0.16752E-05 -5.7759 0.10000E+01 0.0000 53 OH- 0.74954E-02 -2.1252 0.66037E-02 -2.1802 0.88103E+00 -0.0550 56 H2S,aq 0.20355E-09 -9.6913 0.20330E-09 -9.6919 0.99879E+00 -0.0005 Charge balance for all species = -.4476E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1744285E-11 -.9576166E-02 -.9649159E+01 0.0000 2 H2O 0.1000000E+01 0.5552313E+02 0.9999506E+06 0.0000 3 Cl- 0.2114476E-03 0.2117025E-03 0.7503122E+01 8.0816 4 SO4-- 0.4219671E-30 -.1784937E-02 -.1714099E+03 -6.9448 5 HCO3- 0.2319303E-24 0.1322850E-04 0.8069115E+00 -12.8781 6 HS- 0.1544321E-04 0.1800381E-02 0.5952343E+02 6.9451 7 H4SiO4 0.9827753E-09 0.1102242E-06 0.1059091E-01 -9.0075 8 Ca++ 0.3516661E-02 0.3758911E-02 0.1506021E+03 20.9746 9 Mg++ 0.1021888E-06 0.2016141E-06 0.4900098E-02 16.4373 10 Fe++ 0.1757202E-10 0.2172257E-04 0.1212758E+01 12.6728 11 Na+ 0.4682427E-03 0.4699333E-03 0.1080027E+02 8.4268 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1971399E+01 -.9461428E-02 -.1961938E+01 0.0000000E+00 2 H2O 0.5534665E+02 0.5485788E+02 0.4887710E+00 0.0000000E+00 3 Cl- 0.2091659E-03 0.2091659E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1672474E-02 -.1763551E-02 0.3436025E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1035301E-02 0.1778809E-02 -.2814110E-02 0.0000000E+00 7 H4SiO4 0.5735862E+00 0.1089036E-06 0.5735861E+00 0.0000000E+00 8 Ca++ 0.8413080E-02 0.3713873E-02 0.4699207E-02 0.0000000E+00 9 Mg++ 0.8936270E+00 0.1991985E-06 0.8936268E+00 0.0000000E+00 10 Fe++ 0.8469327E-01 0.2146230E-04 0.8467181E-01 0.0000000E+00 11 Na+ 0.4643027E-03 0.4643027E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.988330E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 78.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1566E-02 -2.805 0.7960 -0.099 0.8961 0.2068 brucite 0.8468E-01 -1.072 4.939 0.694 5.560 2.086 greenalite 0.1479E-01 -1.830 5.500 0.740 6.191 1.772 lizardite 0.2696 -0.569 74.72 1.873 84.12 28.71 magnetite 0.1218E-01 -1.914 2.819 0.450 3.174 0.5421 troilite-low 0.6219E-03 -3.206 0.5467E-01 -1.262 0.6154E-01 0.1131E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5201E-01 0.5201E-01 1.0000 -1.284 lizardite 0.9480E+00 0.9480E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 88.830660 g Volume = 33.324551 cm3 Porosity: -2.8548% V(tot) - V(min): -.92495E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 78.4990000 g log = 1.8949 Original solution: 999.9993000 g Original solution / Rock added: 12.74 (Water/Rock Ratio), log = 1.1051 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.1083 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4436E-02 0.7670 0.3099E-01 0.4040E-01 CO2,gas 0.2020E-29 1.1156 0.2052E-28 0.1840E-28 CH4,gas 0.1043E-02 1.1636 0.1106E-01 0.9502E-02 H2,gas 0.9945E+00 1.0060 0.9113E+01 0.9058E+01 H2S,gas 0.1970E-09 0.9394 0.1686E-08 0.1795E-08 S2,gas 0.1463E-45 1.0000 0.1333E-44 0.1333E-44 CO,gas 0.6385E-32 1.0000 0.5816E-31 0.5816E-31 SO3,gas 0.9429E-79 1.0000 0.8588E-78 0.8588E-78 O2,gas 0.1924E-19 1.0000 0.1753E-18 0.1753E-18 SO2,gas 0.1199E-48 1.0000 0.1092E-47 0.1092E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.50 -29.69 -9.896 0.40503E+05 -28.688 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40334E+04 -1.956 4 H2,gas 9.42 9.38 -0.04 -0.023 0.55047E+02 0.960 5 H2S,gas -6.90 -16.68 -9.77 -4.887 0.13333E+05 -8.773 6 S2,gas -6.24 -52.11 -45.88 -7.058 0.62587E+05 -44.875 7 CO,gas 5.11 -27.12 -32.24 -9.919 0.43978E+05 -31.235 8 SO3,gas 24.88 -54.19 -79.07 -19.767 0.10787E+06 -78.066 9 O2,gas 66.26 -18.76 -85.01 -56.676 0.11598E+06 -84.014 10 SO2,gas 4.15 -44.81 -48.96 -13.057 0.66798E+05 -47.962 11 HCl,gas 7.30 -15.54 -22.84 -11.422 0.31165E+05 -22.844 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13580E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15723E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31146E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49228E+04 42 fayalite 19.91 16.34 -3.57 -0.510 0.48742E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65741E+04 49 hematite 18.00 15.97 -2.03 -0.246 0.27742E+04 50 iron 24.46 22.05 -2.40 -0.506 0.32801E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.53993E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.48995E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.774 0.42260E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.252 0.93588E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38069E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19978E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30088E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39382E+04 101 jennite 29.46 25.96 -3.50 -0.451 0.47729E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24964E+04 103 tobermorite 11.34 8.46 -2.87 -0.784 0.39209E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.215 0.11754E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 78.4990000 g New total amount of reactant added: 79.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4207E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 79.4990000 Water: Moles liquid = 0.5483E+02 kg liquid = 0.9879E+00 Moles total = 0.5534E+02 kg total = 0.9971E+00 Activity = 0.9999 Stoichiometric ionic strength = .5222817E-02 Osmotic coef. = 0.9490 True ionic strength = .1126592E-01 Chg. balance for total moles = -.4207E-13 Max. difference allowed = 0.2101E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17435E-11 -11.7586 0.15433E-11 -11.8115 0.88520E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21240E-03 -3.6729 0.18715E-03 -3.7278 0.88114E+00 -0.0550 4 SO4-- 0.40979E-30 -30.3874 0.26287E-30 -30.5803 0.64147E+00 -0.1928 5 HCO3- 0.22568E-24 -24.6465 0.19893E-24 -24.7013 0.88148E+00 -0.0548 6 HS- 0.15415E-04 -4.8121 0.13583E-04 -4.8670 0.88117E+00 -0.0549 7 H4SiO4 0.98259E-09 -9.0076 0.98259E-09 -9.0076 0.10000E+01 0.0000 8 Ca++ 0.35170E-02 -2.4538 0.22489E-02 -2.6480 0.63943E+00 -0.1942 9 Mg++ 0.10210E-06 -6.9910 0.65189E-07 -7.1858 0.63848E+00 -0.1949 10 Fe++ 0.17598E-10 -10.7545 0.11240E-10 -10.9493 0.63869E+00 -0.1947 11 Na+ 0.47222E-03 -3.3259 0.41600E-03 -3.3809 0.88094E+00 -0.0551 12 HSiO3- 0.10432E-06 -6.9816 0.91919E-07 -7.0366 0.88114E+00 -0.0550 13 Ca(HSiO3)+ 0.23945E-08 -8.6208 0.21108E-08 -8.6756 0.88150E+00 -0.0548 14 Mg(HSiO3)+ 0.12343E-12 -12.9086 0.10881E-12 -12.9633 0.88150E+00 -0.0548 15 NaHSiO3,aq 0.25844E-08 -8.5876 0.25844E-08 -8.5876 0.10000E+01 0.0000 16 CH4,aq 0.13231E-04 -4.8784 0.13215E-04 -4.8789 0.99879E+00 -0.0005 17 C2H6,aq 0.15800E-19 -19.8013 0.15781E-19 -19.8019 0.99879E+00 -0.0005 26 CaCl+ 0.24308E-06 -6.6142 0.21428E-06 -6.6690 0.88150E+00 -0.0548 27 CaCl2,aq 0.17784E-10 -10.7500 0.17784E-10 -10.7500 0.10000E+01 0.0000 28 CaOH+ 0.24213E-03 -3.6160 0.21344E-03 -3.6707 0.88150E+00 -0.0548 30 HCl,aq 0.56650E-16 -16.2468 0.56650E-16 -16.2468 0.10000E+01 0.0000 35 FeCl+ 0.16464E-14 -14.7835 0.14513E-14 -14.8382 0.88150E+00 -0.0548 38 FeO,aq 0.18627E-07 -7.7299 0.18627E-07 -7.7299 0.10000E+01 0.0000 39 FeOH+ 0.40193E-08 -8.3958 0.35431E-08 -8.4506 0.88150E+00 -0.0548 40 HFeO2- 0.21761E-04 -4.6623 0.19175E-04 -4.7173 0.88114E+00 -0.0550 41 FeO+ 0.60418E-18 -18.2188 0.53258E-18 -18.2736 0.88150E+00 -0.0548 43 FeO2- 0.26907E-10 -10.5701 0.23709E-10 -10.6251 0.88114E+00 -0.0550 44 HFeO2,aq 0.14619E-12 -12.8351 0.14619E-12 -12.8351 0.10000E+01 0.0000 45 H2,aq 0.71365E-02 -2.1465 0.71279E-02 -2.1470 0.99879E+00 -0.0005 48 MgCl+ 0.10120E-10 -10.9948 0.89208E-11 -11.0496 0.88150E+00 -0.0548 49 MgOH+ 0.99370E-07 -7.0027 0.87595E-07 -7.0575 0.88150E+00 -0.0548 50 NaCl,aq 0.12975E-07 -7.8869 0.12975E-07 -7.8869 0.10000E+01 0.0000 51 NaOH,aq 0.16902E-05 -5.7721 0.16902E-05 -5.7721 0.10000E+01 0.0000 53 OH- 0.74992E-02 -2.1250 0.66068E-02 -2.1800 0.88101E+00 -0.0550 56 H2S,aq 0.20308E-09 -9.6923 0.20283E-09 -9.6929 0.99879E+00 -0.0005 Charge balance for all species = -.4463E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1743487E-11 -.9592658E-02 -.9665773E+01 0.0000 2 H2O 0.1000000E+01 0.5552319E+02 0.9999512E+06 0.0000 3 Cl- 0.2123974E-03 0.2126535E-03 0.7536827E+01 8.0837 4 SO4-- 0.4097936E-30 -.1797368E-02 -.1726036E+03 -6.9572 5 HCO3- 0.2256799E-24 0.1323056E-04 0.8070370E+00 -12.8898 6 HS- 0.1541494E-04 0.1812783E-02 0.5993344E+02 6.9445 7 H4SiO4 0.9825941E-09 0.1102803E-06 0.1059629E-01 -9.0076 8 Ca++ 0.3516972E-02 0.3759344E-02 0.1506195E+03 20.9750 9 Mg++ 0.1021000E-06 0.2014800E-06 0.4896837E-02 16.4373 10 Fe++ 0.1759770E-10 0.2178414E-04 0.1216195E+01 12.6738 11 Na+ 0.4722239E-03 0.4739297E-03 0.1089211E+02 8.4306 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.1996513E+01 -.9476246E-02 -.1987037E+01 0.0000000E+00 2 H2O 0.5534460E+02 0.5484938E+02 0.4952142E+00 0.0000000E+00 3 Cl- 0.2100729E-03 0.2100729E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1693455E-02 -.1775556E-02 0.3469011E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1048489E-02 0.1790784E-02 -.2839273E-02 0.0000000E+00 7 H4SiO4 0.5808932E+00 0.1089420E-06 0.5808931E+00 0.0000000E+00 8 Ca++ 0.8520070E-02 0.3713723E-02 0.4806348E-02 0.0000000E+00 9 Mg++ 0.9050109E+00 0.1990350E-06 0.9050107E+00 0.0000000E+00 10 Fe++ 0.8577218E-01 0.2151977E-04 0.8575066E-01 0.0000000E+00 11 Na+ 0.4681783E-03 0.4681783E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1110E-15 Mass of aqueous solution: 0.988176E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 79.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1602E-02 -2.795 0.8142 -0.089 0.9050 0.2115 brucite 0.8598E-01 -1.066 5.015 0.700 5.574 2.118 greenalite 0.1503E-01 -1.823 5.588 0.747 6.211 1.801 lizardite 0.2730 -0.564 75.65 1.879 84.09 29.06 magnetite 0.1227E-01 -1.911 2.841 0.454 3.158 0.5464 troilite-low 0.6297E-03 -3.201 0.5536E-01 -1.257 0.6153E-01 0.1145E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5219E-01 0.5219E-01 1.0000 -1.282 lizardite 0.9478E+00 0.9478E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 89.967301 g Volume = 33.751991 cm3 Porosity: -2.9037% V(tot) - V(min): -.95239E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 79.4990000 g log = 1.9004 Original solution: 999.9993000 g Original solution / Rock added: 12.58 (Water/Rock Ratio), log = 1.0996 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.1716 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4414E-02 0.7655 0.3099E-01 0.4048E-01 CO2,gas 0.1949E-29 1.1169 0.1996E-28 0.1787E-28 CH4,gas 0.1035E-02 1.1652 0.1106E-01 0.9490E-02 H2,gas 0.9946E+00 1.0060 0.9177E+01 0.9122E+01 H2S,gas 0.1953E-09 0.9390 0.1682E-08 0.1791E-08 S2,gas 0.1426E-45 1.0000 0.1308E-44 0.1308E-44 CO,gas 0.6210E-32 1.0000 0.5696E-31 0.5696E-31 SO3,gas 0.9085E-79 1.0000 0.8332E-78 0.8332E-78 O2,gas 0.1884E-19 1.0000 0.1728E-18 0.1728E-18 SO2,gas 0.1163E-48 1.0000 0.1066E-47 0.1066E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.51 -29.70 -9.900 0.40519E+05 -28.700 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40333E+04 -1.956 4 H2,gas 9.42 9.38 -0.04 -0.021 0.50903E+02 0.963 5 H2S,gas -6.90 -16.68 -9.77 -4.887 0.13335E+05 -8.774 6 S2,gas -6.24 -52.12 -45.88 -7.059 0.62598E+05 -44.883 7 CO,gas 5.11 -27.13 -32.24 -9.921 0.43991E+05 -31.244 8 SO3,gas 24.88 -54.20 -79.08 -19.770 0.10789E+06 -78.079 9 O2,gas 66.26 -18.76 -85.02 -56.680 0.11599E+06 -84.020 10 SO2,gas 4.15 -44.82 -48.97 -13.059 0.66812E+05 -47.972 11 HCl,gas 7.30 -15.54 -22.84 -11.421 0.31163E+05 -22.842 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13582E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15728E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31143E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49211E+04 42 fayalite 19.91 16.34 -3.57 -0.510 0.48716E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65742E+04 49 hematite 18.00 15.97 -2.03 -0.247 0.27756E+04 50 iron 24.46 22.05 -2.40 -0.505 0.32746E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54007E+04 62 monticellite 32.00 28.40 -3.59 -0.513 0.48991E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.774 0.42246E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.252 0.93657E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38064E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19974E+04 93 pseudo-wollastonite 14.17 11.97 -2.21 -0.441 0.30083E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39389E+04 101 jennite 29.46 25.96 -3.50 -0.451 0.47720E+04 102 portlandite 22.80 20.97 -1.83 -0.366 0.24959E+04 103 tobermorite 11.34 8.46 -2.87 -0.784 0.39206E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.215 0.11740E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 79.4990000 g New total amount of reactant added: 80.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4204E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 80.4990000 Water: Moles liquid = 0.5483E+02 kg liquid = 0.9877E+00 Moles total = 0.5534E+02 kg total = 0.9970E+00 Activity = 0.9999 Stoichiometric ionic strength = .5207768E-02 Osmotic coef. = 0.9491 True ionic strength = .1127089E-01 Chg. balance for total moles = -.4204E-13 Max. difference allowed = 0.2110E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17427E-11 -11.7588 0.15426E-11 -11.8117 0.88518E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21335E-03 -3.6709 0.18799E-03 -3.7259 0.88112E+00 -0.0550 4 SO4-- 0.39817E-30 -30.3999 0.25540E-30 -30.5928 0.64142E+00 -0.1929 5 HCO3- 0.21970E-24 -24.6582 0.19366E-24 -24.7130 0.88146E+00 -0.0548 6 HS- 0.15387E-04 -4.8128 0.13558E-04 -4.8678 0.88115E+00 -0.0550 7 H4SiO4 0.98242E-09 -9.0077 0.98242E-09 -9.0077 0.10000E+01 0.0000 8 Ca++ 0.35173E-02 -2.4538 0.22489E-02 -2.6480 0.63938E+00 -0.1942 9 Mg++ 0.10201E-06 -6.9913 0.65127E-07 -7.1862 0.63843E+00 -0.1949 10 Fe++ 0.17623E-10 -10.7539 0.11255E-10 -10.9487 0.63864E+00 -0.1947 11 Na+ 0.47621E-03 -3.3222 0.41950E-03 -3.3773 0.88092E+00 -0.0551 12 HSiO3- 0.10435E-06 -6.9815 0.91946E-07 -7.0365 0.88112E+00 -0.0550 13 Ca(HSiO3)+ 0.23953E-08 -8.6206 0.21114E-08 -8.6754 0.88148E+00 -0.0548 14 Mg(HSiO3)+ 0.12336E-12 -12.9088 0.10874E-12 -12.9636 0.88148E+00 -0.0548 15 NaHSiO3,aq 0.26069E-08 -8.5839 0.26069E-08 -8.5839 0.10000E+01 0.0000 16 CH4,aq 0.13233E-04 -4.8784 0.13217E-04 -4.8789 0.99879E+00 -0.0005 17 C2H6,aq 0.15697E-19 -19.8042 0.15678E-19 -19.8047 0.99879E+00 -0.0005 26 CaCl+ 0.24417E-06 -6.6123 0.21523E-06 -6.6671 0.88148E+00 -0.0548 27 CaCl2,aq 0.17943E-10 -10.7461 0.17943E-10 -10.7461 0.10000E+01 0.0000 28 CaOH+ 0.24225E-03 -3.6157 0.21354E-03 -3.6705 0.88148E+00 -0.0548 30 HCl,aq 0.56875E-16 -16.2451 0.56875E-16 -16.2451 0.10000E+01 0.0000 35 FeCl+ 0.16560E-14 -14.7809 0.14597E-14 -14.8357 0.88148E+00 -0.0548 38 FeO,aq 0.18670E-07 -7.7289 0.18670E-07 -7.7289 0.10000E+01 0.0000 39 FeOH+ 0.40268E-08 -8.3950 0.35495E-08 -8.4498 0.88148E+00 -0.0548 40 HFeO2- 0.21822E-04 -4.6611 0.19228E-04 -4.7161 0.88112E+00 -0.0550 41 FeO+ 0.60321E-18 -18.2195 0.53172E-18 -18.2743 0.88148E+00 -0.0548 43 FeO2- 0.26889E-10 -10.5704 0.23693E-10 -10.6254 0.88112E+00 -0.0550 44 HFeO2,aq 0.14603E-12 -12.8356 0.14603E-12 -12.8356 0.10000E+01 0.0000 45 H2,aq 0.71857E-02 -2.1435 0.71771E-02 -2.1441 0.99879E+00 -0.0005 48 MgCl+ 0.10156E-10 -10.9933 0.89521E-11 -11.0481 0.88148E+00 -0.0548 49 MgOH+ 0.99325E-07 -7.0029 0.87553E-07 -7.0577 0.88148E+00 -0.0548 50 NaCl,aq 0.13142E-07 -7.8813 0.13142E-07 -7.8813 0.10000E+01 0.0000 51 NaOH,aq 0.17052E-05 -5.7682 0.17052E-05 -5.7682 0.10000E+01 0.0000 53 OH- 0.75029E-02 -2.1248 0.66100E-02 -2.1798 0.88099E+00 -0.0550 56 H2S,aq 0.20261E-09 -9.6933 0.20237E-09 -9.6939 0.99879E+00 -0.0005 Charge balance for all species = -.4461E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1742699E-11 -.9608974E-02 -.9682210E+01 0.0000 2 H2O 0.1000000E+01 0.5552324E+02 0.9999519E+06 0.0000 3 Cl- 0.2133475E-03 0.2136049E-03 0.7570542E+01 8.0859 4 SO4-- 0.3981743E-30 -.1809669E-02 -.1737848E+03 -6.9693 5 HCO3- 0.2197025E-24 0.1323262E-04 0.8071625E+00 -12.9012 6 HS- 0.1538724E-04 0.1825057E-02 0.6033921E+02 6.9440 7 H4SiO4 0.9824155E-09 0.1103361E-06 0.1060164E-01 -9.0077 8 Ca++ 0.3517262E-02 0.3759755E-02 0.1506359E+03 20.9755 9 Mg++ 0.1020122E-06 0.2013476E-06 0.4893617E-02 16.4373 10 Fe++ 0.1762289E-10 0.2184487E-04 0.1219585E+01 12.6748 11 Na+ 0.4762064E-03 0.4779274E-03 0.1098399E+02 8.4345 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2021627E+01 -.9490884E-02 -.2012136E+01 0.0000000E+00 2 H2O 0.5534255E+02 0.5484089E+02 0.5016590E+00 0.0000000E+00 3 Cl- 0.2109798E-03 0.2109798E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1714436E-02 -.1787429E-02 0.3501865E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1061678E-02 0.1802628E-02 -.2864306E-02 0.0000000E+00 7 H4SiO4 0.5882001E+00 0.1089801E-06 0.5882000E+00 0.0000000E+00 8 Ca++ 0.8627060E-02 0.3713549E-02 0.4913511E-02 0.0000000E+00 9 Mg++ 0.9163949E+00 0.1988732E-06 0.9163947E+00 0.0000000E+00 10 Fe++ 0.8685109E-01 0.2157641E-04 0.8682951E-01 0.0000000E+00 11 Na+ 0.4720539E-03 0.4720539E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2220E-15 Mass of aqueous solution: 0.988023E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 80.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1638E-02 -2.786 0.8323 -0.080 0.9136 0.2162 brucite 0.8727E-01 -1.059 5.091 0.707 5.588 2.150 greenalite 0.1527E-01 -1.816 5.676 0.754 6.230 1.829 lizardite 0.2764 -0.559 76.59 1.884 84.06 29.42 magnetite 0.1237E-01 -1.908 2.864 0.457 3.143 0.5507 troilite-low 0.6376E-03 -3.195 0.5604E-01 -1.251 0.6152E-01 0.1159E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5236E-01 0.5236E-01 1.0000 -1.281 lizardite 0.9476E+00 0.9476E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 91.103965 g Volume = 34.179455 cm3 Porosity: -2.9514% V(tot) - V(min): -.97985E+00 WARNING: mineral volume may be in error because some mineral densities were not supplied in SOLTHERM. See mineral list in file Skip_Species.txt. Reactant consumed: 80.4990000 g log = 1.9058 Original solution: 999.9993000 g Original solution / Rock added: 12.42 (Water/Rock Ratio), log = 1.0942 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.2342 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4393E-02 0.7640 0.3099E-01 0.4056E-01 CO2,gas 0.1881E-29 1.1182 0.1942E-28 0.1737E-28 CH4,gas 0.1027E-02 1.1667 0.1106E-01 0.9479E-02 H2,gas 0.9946E+00 1.0061 0.9240E+01 0.9184E+01 H2S,gas 0.1936E-09 0.9386 0.1678E-08 0.1788E-08 S2,gas 0.1391E-45 1.0000 0.1284E-44 0.1284E-44 CO,gas 0.6043E-32 1.0000 0.5581E-31 0.5581E-31 SO3,gas 0.8758E-79 1.0000 0.8087E-78 0.8087E-78 O2,gas 0.1846E-19 1.0000 0.1705E-18 0.1705E-18 SO2,gas 0.1129E-48 1.0000 0.1042E-47 0.1042E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.52 -29.71 -9.904 0.40535E+05 -28.712 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40332E+04 -1.956 4 H2,gas 9.42 9.38 -0.03 -0.020 0.46830E+02 0.966 5 H2S,gas -6.90 -16.68 -9.78 -4.888 0.13336E+05 -8.775 6 S2,gas -6.24 -52.13 -45.89 -7.060 0.62609E+05 -44.891 7 CO,gas 5.11 -27.14 -32.25 -9.924 0.44003E+05 -31.253 8 SO3,gas 24.88 -54.22 -79.09 -19.773 0.10790E+06 -78.092 9 O2,gas 66.26 -18.77 -85.03 -56.684 0.11600E+06 -84.026 10 SO2,gas 4.15 -44.83 -48.98 -13.062 0.66825E+05 -47.982 11 HCl,gas 7.30 -15.54 -22.84 -11.420 0.31161E+05 -22.840 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13584E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15732E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31139E+04 36 hedenbergite 19.24 15.63 -3.61 -0.361 0.49194E+04 42 fayalite 19.91 16.34 -3.57 -0.510 0.48690E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65743E+04 49 hematite 18.00 15.97 -2.04 -0.247 0.27770E+04 50 iron 24.46 22.06 -2.40 -0.504 0.32691E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54020E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48986E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.67 -3.10 -0.774 0.42232E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93724E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38059E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19969E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30078E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39396E+04 101 jennite 29.46 25.96 -3.50 -0.450 0.47712E+04 102 portlandite 22.80 20.98 -1.83 -0.366 0.24953E+04 103 tobermorite 11.34 8.46 -2.87 -0.784 0.39202E+04 106 ferrous-oxide 13.53 12.67 -0.86 -0.215 0.11727E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 80.4990000 g New total amount of reactant added: 81.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4157E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 81.4990000 Water: Moles liquid = 0.5482E+02 kg liquid = 0.9876E+00 Moles total = 0.5534E+02 kg total = 0.9970E+00 Activity = 0.9999 Stoichiometric ionic strength = .5192864E-02 Osmotic coef. = 0.9492 True ionic strength = .1127581E-01 Chg. balance for total moles = -.4157E-13 Max. difference allowed = 0.2119E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17419E-11 -11.7590 0.15419E-11 -11.8119 0.88516E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21430E-03 -3.6690 0.18882E-03 -3.7240 0.88110E+00 -0.0550 4 SO4-- 0.38708E-30 -30.4122 0.24826E-30 -30.6051 0.64137E+00 -0.1929 5 HCO3- 0.21398E-24 -24.6696 0.18861E-24 -24.7244 0.88144E+00 -0.0548 6 HS- 0.15360E-04 -4.8136 0.13534E-04 -4.8686 0.88113E+00 -0.0550 7 H4SiO4 0.98224E-09 -9.0078 0.98224E-09 -9.0078 0.10000E+01 0.0000 8 Ca++ 0.35175E-02 -2.4538 0.22489E-02 -2.6480 0.63933E+00 -0.1943 9 Mg++ 0.10193E-06 -6.9917 0.65067E-07 -7.1866 0.63838E+00 -0.1949 10 Fe++ 0.17648E-10 -10.7533 0.11270E-10 -10.9481 0.63859E+00 -0.1948 11 Na+ 0.48019E-03 -3.3186 0.42300E-03 -3.3737 0.88090E+00 -0.0551 12 HSiO3- 0.10438E-06 -6.9814 0.91973E-07 -7.0363 0.88110E+00 -0.0550 13 Ca(HSiO3)+ 0.23960E-08 -8.6205 0.21120E-08 -8.6753 0.88146E+00 -0.0548 14 Mg(HSiO3)+ 0.12328E-12 -12.9091 0.10867E-12 -12.9639 0.88146E+00 -0.0548 15 NaHSiO3,aq 0.26294E-08 -8.5801 0.26294E-08 -8.5801 0.10000E+01 0.0000 16 CH4,aq 0.13235E-04 -4.8783 0.13219E-04 -4.8788 0.99880E+00 -0.0005 17 C2H6,aq 0.15596E-19 -19.8070 0.15578E-19 -19.8075 0.99880E+00 -0.0005 26 CaCl+ 0.24526E-06 -6.6104 0.21618E-06 -6.6652 0.88146E+00 -0.0548 27 CaCl2,aq 0.18102E-10 -10.7423 0.18102E-10 -10.7423 0.10000E+01 0.0000 28 CaOH+ 0.24236E-03 -3.6155 0.21363E-03 -3.6703 0.88146E+00 -0.0548 30 HCl,aq 0.57100E-16 -16.2434 0.57100E-16 -16.2434 0.10000E+01 0.0000 35 FeCl+ 0.16656E-14 -14.7784 0.14681E-14 -14.8332 0.88146E+00 -0.0548 38 FeO,aq 0.18712E-07 -7.7279 0.18712E-07 -7.7279 0.10000E+01 0.0000 39 FeOH+ 0.40340E-08 -8.3943 0.35559E-08 -8.4491 0.88146E+00 -0.0548 40 HFeO2- 0.21882E-04 -4.6599 0.19280E-04 -4.7149 0.88110E+00 -0.0550 41 FeO+ 0.60227E-18 -18.2202 0.53088E-18 -18.2750 0.88146E+00 -0.0548 43 FeO2- 0.26872E-10 -10.5707 0.23677E-10 -10.6257 0.88110E+00 -0.0550 44 HFeO2,aq 0.14586E-12 -12.8361 0.14586E-12 -12.8361 0.10000E+01 0.0000 45 H2,aq 0.72344E-02 -2.1406 0.72257E-02 -2.1411 0.99880E+00 -0.0005 48 MgCl+ 0.10191E-10 -10.9918 0.89834E-11 -11.0466 0.88146E+00 -0.0548 49 MgOH+ 0.99281E-07 -7.0031 0.87513E-07 -7.0579 0.88146E+00 -0.0548 50 NaCl,aq 0.13311E-07 -7.8758 0.13311E-07 -7.8758 0.10000E+01 0.0000 51 NaOH,aq 0.17203E-05 -5.7644 0.17203E-05 -5.7644 0.10000E+01 0.0000 53 OH- 0.75065E-02 -2.1246 0.66130E-02 -2.1796 0.88097E+00 -0.0550 56 H2S,aq 0.20215E-09 -9.6943 0.20191E-09 -9.6948 0.99880E+00 -0.0005 Charge balance for all species = -.4502E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1741919E-11 -.9625117E-02 -.9698473E+01 0.0000 2 H2O 0.1000000E+01 0.5552329E+02 0.9999525E+06 0.0000 3 Cl- 0.2142979E-03 0.2145565E-03 0.7604267E+01 8.0880 4 SO4-- 0.3870762E-30 -.1821844E-02 -.1749539E+03 -6.9812 5 HCO3- 0.2139824E-24 0.1323469E-04 0.8072881E+00 -12.9125 6 HS- 0.1536011E-04 0.1837204E-02 0.6074080E+02 6.9434 7 H4SiO4 0.9822394E-09 0.1103915E-06 0.1060697E-01 -9.0078 8 Ca++ 0.3517532E-02 0.3760143E-02 0.1506514E+03 20.9759 9 Mg++ 0.1019255E-06 0.2012168E-06 0.4890436E-02 16.4373 10 Fe++ 0.1764760E-10 0.2190479E-04 0.1222930E+01 12.6758 11 Na+ 0.4801902E-03 0.4819264E-03 0.1107589E+02 8.4383 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2046741E+01 -.9505347E-02 -.2037235E+01 0.0000000E+00 2 H2O 0.5534050E+02 0.5483239E+02 0.5081055E+00 0.0000000E+00 3 Cl- 0.2118867E-03 0.2118867E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1735416E-02 -.1799174E-02 0.3534590E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1074867E-02 0.1814343E-02 -.2889210E-02 0.0000000E+00 7 H4SiO4 0.5955070E+00 0.1090178E-06 0.5955069E+00 0.0000000E+00 8 Ca++ 0.8734050E-02 0.3713354E-02 0.5020696E-02 0.0000000E+00 9 Mg++ 0.9277788E+00 0.1987130E-06 0.9277786E+00 0.0000000E+00 10 Fe++ 0.8793000E-01 0.2163222E-04 0.8790837E-01 0.0000000E+00 11 Na+ 0.4759296E-03 0.4759296E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1665E-15 Mass of aqueous solution: 0.987869E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 81.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1674E-02 -2.776 0.8505 -0.070 0.9220 0.2210 brucite 0.8857E-01 -1.053 5.166 0.713 5.601 2.182 greenalite 0.1551E-01 -1.809 5.764 0.761 6.249 1.858 lizardite 0.2797 -0.553 77.52 1.889 84.04 29.78 magnetite 0.1246E-01 -1.904 2.886 0.460 3.128 0.5549 troilite-low 0.6454E-03 -3.190 0.5673E-01 -1.246 0.6150E-01 0.1173E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5252E-01 0.5252E-01 1.0000 -1.280 lizardite 0.9475E+00 0.9475E+00 1.0000 -0.023 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 92.240650 g Volume = 34.606940 cm3 Porosity: -2.9981% V(tot) - V(min): -.10073E+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: 81.4990000 g log = 1.9112 Original solution: 999.9993000 g Original solution / Rock added: 12.27 (Water/Rock Ratio), log = 1.0888 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.2961 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4372E-02 0.7626 0.3099E-01 0.4064E-01 CO2,gas 0.1817E-29 1.1196 0.1891E-28 0.1689E-28 CH4,gas 0.1019E-02 1.1682 0.1106E-01 0.9468E-02 H2,gas 0.9946E+00 1.0061 0.9303E+01 0.9246E+01 H2S,gas 0.1920E-09 0.9382 0.1674E-08 0.1784E-08 S2,gas 0.1357E-45 1.0000 0.1261E-44 0.1261E-44 CO,gas 0.5884E-32 1.0000 0.5469E-31 0.5469E-31 SO3,gas 0.8449E-79 1.0000 0.7854E-78 0.7854E-78 O2,gas 0.1809E-19 1.0000 0.1682E-18 0.1682E-18 SO2,gas 0.1096E-48 1.0000 0.1019E-47 0.1019E-47 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.38775E-10 23 brucite 16.44 16.44 0.00 0.000 0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.54 -29.72 -9.908 0.40551E+05 -28.723 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40331E+04 -1.956 4 H2,gas 9.42 9.39 -0.03 -0.018 0.42827E+02 0.969 5 H2S,gas -6.90 -16.68 -9.78 -4.888 0.13338E+05 -8.776 6 S2,gas -6.24 -52.14 -45.90 -7.061 0.62620E+05 -44.899 7 CO,gas 5.11 -27.15 -32.26 -9.927 0.44015E+05 -31.262 8 SO3,gas 24.88 -54.23 -79.10 -19.776 0.10792E+06 -78.105 9 O2,gas 66.26 -18.77 -85.03 -56.688 0.11601E+06 -84.032 10 SO2,gas 4.15 -44.84 -48.99 -13.064 0.66839E+05 -47.992 11 HCl,gas 7.30 -15.54 -22.84 -11.419 0.31158E+05 -22.839 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13586E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15736E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31136E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49177E+04 42 fayalite 19.91 16.34 -3.57 -0.510 0.48664E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65744E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27783E+04 50 iron 24.46 22.06 -2.39 -0.504 0.32638E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54034E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48982E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.774 0.42219E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93791E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38055E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19965E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30074E+04 94 akaganeite 10.87 7.98 -2.89 -0.624 0.39403E+04 101 jennite 29.46 25.96 -3.50 -0.450 0.47704E+04 102 portlandite 22.80 20.98 -1.83 -0.366 0.24948E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39199E+04 106 ferrous-oxide 13.53 12.68 -0.86 -0.215 0.11713E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 81.4990000 g New total amount of reactant added: 82.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4198E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 82.4990000 Water: Moles liquid = 0.5481E+02 kg liquid = 0.9874E+00 Moles total = 0.5534E+02 kg total = 0.9969E+00 Activity = 0.9999 Stoichiometric ionic strength = .5178104E-02 Osmotic coef. = 0.9492 True ionic strength = .1128066E-01 Chg. balance for total moles = -.4198E-13 Max. difference allowed = 0.2128E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17411E-11 -11.7592 0.15412E-11 -11.8122 0.88514E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21525E-03 -3.6671 0.18965E-03 -3.7220 0.88108E+00 -0.0550 4 SO4-- 0.37647E-30 -30.4243 0.24144E-30 -30.6172 0.64132E+00 -0.1929 5 HCO3- 0.20851E-24 -24.6809 0.18378E-24 -24.7357 0.88142E+00 -0.0548 6 HS- 0.15334E-04 -4.8144 0.13511E-04 -4.8693 0.88111E+00 -0.0550 7 H4SiO4 0.98207E-09 -9.0079 0.98207E-09 -9.0079 0.10000E+01 0.0000 8 Ca++ 0.35178E-02 -2.4537 0.22488E-02 -2.6480 0.63928E+00 -0.1943 9 Mg++ 0.10184E-06 -6.9921 0.65007E-07 -7.1870 0.63832E+00 -0.1950 10 Fe++ 0.17672E-10 -10.7527 0.11284E-10 -10.9475 0.63854E+00 -0.1948 11 Na+ 0.48418E-03 -3.3150 0.42650E-03 -3.3701 0.88089E+00 -0.0551 12 HSiO3- 0.10442E-06 -6.9812 0.91999E-07 -7.0362 0.88108E+00 -0.0550 13 Ca(HSiO3)+ 0.23967E-08 -8.6204 0.21126E-08 -8.6752 0.88145E+00 -0.0548 14 Mg(HSiO3)+ 0.12320E-12 -12.9094 0.10860E-12 -12.9642 0.88145E+00 -0.0548 15 NaHSiO3,aq 0.26519E-08 -8.5764 0.26519E-08 -8.5764 0.10000E+01 0.0000 16 CH4,aq 0.13237E-04 -4.8782 0.13221E-04 -4.8787 0.99880E+00 -0.0005 17 C2H6,aq 0.15498E-19 -19.8097 0.15479E-19 -19.8102 0.99880E+00 -0.0005 26 CaCl+ 0.24634E-06 -6.6085 0.21714E-06 -6.6633 0.88145E+00 -0.0548 27 CaCl2,aq 0.18262E-10 -10.7385 0.18262E-10 -10.7385 0.10000E+01 0.0000 28 CaOH+ 0.24248E-03 -3.6153 0.21373E-03 -3.6701 0.88145E+00 -0.0548 30 HCl,aq 0.57326E-16 -16.2416 0.57326E-16 -16.2416 0.10000E+01 0.0000 35 FeCl+ 0.16751E-14 -14.7760 0.14765E-14 -14.8308 0.88145E+00 -0.0548 38 FeO,aq 0.18753E-07 -7.7269 0.18753E-07 -7.7269 0.10000E+01 0.0000 39 FeOH+ 0.40412E-08 -8.3935 0.35621E-08 -8.4483 0.88145E+00 -0.0548 40 HFeO2- 0.21941E-04 -4.6587 0.19332E-04 -4.7137 0.88108E+00 -0.0550 41 FeO+ 0.60134E-18 -18.2209 0.53004E-18 -18.2757 0.88145E+00 -0.0548 43 FeO2- 0.26855E-10 -10.5710 0.23662E-10 -10.6260 0.88108E+00 -0.0550 44 HFeO2,aq 0.14570E-12 -12.8365 0.14570E-12 -12.8365 0.10000E+01 0.0000 45 H2,aq 0.72826E-02 -2.1377 0.72739E-02 -2.1382 0.99880E+00 -0.0005 48 MgCl+ 0.10227E-10 -10.9902 0.90147E-11 -11.0450 0.88145E+00 -0.0548 49 MgOH+ 0.99237E-07 -7.0033 0.87472E-07 -7.0581 0.88145E+00 -0.0548 50 NaCl,aq 0.13480E-07 -7.8703 0.13480E-07 -7.8703 0.10000E+01 0.0000 51 NaOH,aq 0.17353E-05 -5.7606 0.17353E-05 -5.7606 0.10000E+01 0.0000 53 OH- 0.75101E-02 -2.1244 0.66161E-02 -2.1794 0.88095E+00 -0.0550 56 H2S,aq 0.20171E-09 -9.6953 0.20146E-09 -9.6958 0.99880E+00 -0.0005 Charge balance for all species = -.4466E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1741149E-11 -.9641090E-02 -.9714565E+01 0.0000 2 H2O 0.1000000E+01 0.5552334E+02 0.9999532E+06 0.0000 3 Cl- 0.2152486E-03 0.2155085E-03 0.7638004E+01 8.0901 4 SO4-- 0.3764688E-30 -.1833893E-02 -.1761110E+03 -6.9929 5 HCO3- 0.2085050E-24 0.1323675E-04 0.8074138E+00 -12.9236 6 HS- 0.1533352E-04 0.1849227E-02 0.6113828E+02 6.9428 7 H4SiO4 0.9820657E-09 0.1104466E-06 0.1061226E-01 -9.0079 8 Ca++ 0.3517783E-02 0.3760510E-02 0.1506660E+03 20.9763 9 Mg++ 0.1018399E-06 0.2010876E-06 0.4887294E-02 16.4373 10 Fe++ 0.1767184E-10 0.2196392E-04 0.1226231E+01 12.6768 11 Na+ 0.4841752E-03 0.4859266E-03 0.1116782E+02 8.4421 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2071855E+01 -.9519637E-02 -.2062335E+01 0.0000000E+00 2 H2O 0.5533845E+02 0.5482389E+02 0.5145534E+00 0.0000000E+00 3 Cl- 0.2127936E-03 0.2127936E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1756397E-02 -.1810791E-02 0.3567188E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1088056E-02 0.1825931E-02 -.2913987E-02 0.0000000E+00 7 H4SiO4 0.6028139E+00 0.1090552E-06 0.6028138E+00 0.0000000E+00 8 Ca++ 0.8841040E-02 0.3713137E-02 0.5127904E-02 0.0000000E+00 9 Mg++ 0.9391627E+00 0.1985544E-06 0.9391625E+00 0.0000000E+00 10 Fe++ 0.8900891E-01 0.2168724E-04 0.8898722E-01 0.0000000E+00 11 Na+ 0.4798052E-03 0.4798052E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.4441E-15 Mass of aqueous solution: 0.987715E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 82.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1709E-02 -2.767 0.8686 -0.061 0.9302 0.2257 brucite 0.8987E-01 -1.046 5.242 0.720 5.614 2.214 greenalite 0.1575E-01 -1.803 5.853 0.767 6.268 1.886 lizardite 0.2831 -0.548 78.45 1.895 84.01 30.14 magnetite 0.1256E-01 -1.901 2.908 0.464 3.114 0.5591 troilite-low 0.6532E-03 -3.185 0.5742E-01 -1.241 0.6149E-01 0.1188E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5269E-01 0.5269E-01 1.0000 -1.278 lizardite 0.9473E+00 0.9473E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 93.377356 g Volume = 35.034448 cm3 Porosity: -3.0437% V(tot) - V(min): -.10348E+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: 82.4990000 g log = 1.9164 Original solution: 999.9993000 g Original solution / Rock added: 12.12 (Water/Rock Ratio), log = 1.0836 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.3575 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4351E-02 0.7611 0.3099E-01 0.4072E-01 CO2,gas 0.1756E-29 1.1209 0.1841E-28 0.1643E-28 CH4,gas 0.1011E-02 1.1698 0.1106E-01 0.9457E-02 H2,gas 0.9946E+00 1.0062 0.9365E+01 0.9307E+01 H2S,gas 0.1904E-09 0.9378 0.1671E-08 0.1781E-08 S2,gas 0.1324E-45 1.0000 0.1239E-44 0.1239E-44 CO,gas 0.5731E-32 1.0000 0.5362E-31 0.5362E-31 SO3,gas 0.8155E-79 1.0000 0.7631E-78 0.7631E-78 O2,gas 0.1773E-19 1.0000 0.1660E-18 0.1660E-18 SO2,gas 0.1065E-48 1.0000 0.9968E-48 0.9968E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.24235E-10 54 lizardite 31.34 31.34 0.00 0.000 0.19388E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.55 -29.73 -9.912 0.40567E+05 -28.735 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40330E+04 -1.956 4 H2,gas 9.42 9.39 -0.03 -0.016 0.38891E+02 0.971 5 H2S,gas -6.90 -16.68 -9.78 -4.889 0.13339E+05 -8.777 6 S2,gas -6.24 -52.14 -45.91 -7.063 0.62630E+05 -44.907 7 CO,gas 5.11 -27.16 -32.27 -9.929 0.44026E+05 -31.271 8 SO3,gas 24.88 -54.24 -79.12 -19.779 0.10794E+06 -78.117 9 O2,gas 66.26 -18.78 -85.04 -56.692 0.11602E+06 -84.038 10 SO2,gas 4.15 -44.85 -49.00 -13.067 0.66852E+05 -48.001 11 HCl,gas 7.30 -15.53 -22.84 -11.418 0.31156E+05 -22.837 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13588E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15740E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31132E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49161E+04 42 fayalite 19.91 16.35 -3.57 -0.509 0.48639E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65745E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27796E+04 50 iron 24.46 22.07 -2.39 -0.503 0.32585E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54047E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48977E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.773 0.42206E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93856E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38051E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19960E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30070E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39409E+04 101 jennite 29.46 25.96 -3.50 -0.450 0.47696E+04 102 portlandite 22.80 20.98 -1.83 -0.366 0.24942E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39195E+04 106 ferrous-oxide 13.53 12.68 -0.86 -0.214 0.11700E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 82.4990000 g New total amount of reactant added: 83.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4240E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 83.4990000 Water: Moles liquid = 0.5480E+02 kg liquid = 0.9872E+00 Moles total = 0.5534E+02 kg total = 0.9969E+00 Activity = 0.9999 Stoichiometric ionic strength = .5163484E-02 Osmotic coef. = 0.9493 True ionic strength = .1128545E-01 Chg. balance for total moles = -.4240E-13 Max. difference allowed = 0.2137E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17404E-11 -11.7594 0.15405E-11 -11.8123 0.88513E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21620E-03 -3.6651 0.19049E-03 -3.7201 0.88107E+00 -0.0550 4 SO4-- 0.36632E-30 -30.4361 0.23491E-30 -30.6291 0.64127E+00 -0.1930 5 HCO3- 0.20326E-24 -24.6920 0.17915E-24 -24.7468 0.88140E+00 -0.0548 6 HS- 0.15307E-04 -4.8151 0.13487E-04 -4.8701 0.88109E+00 -0.0550 7 H4SiO4 0.98189E-09 -9.0079 0.98189E-09 -9.0079 0.10000E+01 0.0000 8 Ca++ 0.35180E-02 -2.4537 0.22488E-02 -2.6480 0.63922E+00 -0.1943 9 Mg++ 0.10176E-06 -6.9924 0.64948E-07 -7.1874 0.63827E+00 -0.1950 10 Fe++ 0.17696E-10 -10.7521 0.11298E-10 -10.9470 0.63849E+00 -0.1948 11 Na+ 0.48816E-03 -3.3114 0.43001E-03 -3.3665 0.88087E+00 -0.0551 12 HSiO3- 0.10445E-06 -6.9811 0.92025E-07 -7.0361 0.88107E+00 -0.0550 13 Ca(HSiO3)+ 0.23974E-08 -8.6203 0.21131E-08 -8.6751 0.88143E+00 -0.0548 14 Mg(HSiO3)+ 0.12313E-12 -12.9096 0.10853E-12 -12.9645 0.88143E+00 -0.0548 15 NaHSiO3,aq 0.26745E-08 -8.5728 0.26745E-08 -8.5728 0.10000E+01 0.0000 16 CH4,aq 0.13239E-04 -4.8782 0.13223E-04 -4.8787 0.99880E+00 -0.0005 17 C2H6,aq 0.15402E-19 -19.8124 0.15384E-19 -19.8129 0.99880E+00 -0.0005 26 CaCl+ 0.24743E-06 -6.6066 0.21809E-06 -6.6614 0.88143E+00 -0.0548 27 CaCl2,aq 0.18423E-10 -10.7346 0.18423E-10 -10.7346 0.10000E+01 0.0000 28 CaOH+ 0.24259E-03 -3.6151 0.21383E-03 -3.6699 0.88143E+00 -0.0548 30 HCl,aq 0.57552E-16 -16.2399 0.57552E-16 -16.2399 0.10000E+01 0.0000 35 FeCl+ 0.16847E-14 -14.7735 0.14849E-14 -14.8283 0.88143E+00 -0.0548 38 FeO,aq 0.18794E-07 -7.7260 0.18794E-07 -7.7260 0.10000E+01 0.0000 39 FeOH+ 0.40482E-08 -8.3927 0.35682E-08 -8.4475 0.88143E+00 -0.0548 40 HFeO2- 0.21999E-04 -4.6576 0.19383E-04 -4.7126 0.88107E+00 -0.0550 41 FeO+ 0.60042E-18 -18.2215 0.52923E-18 -18.2764 0.88143E+00 -0.0548 43 FeO2- 0.26839E-10 -10.5712 0.23647E-10 -10.6262 0.88107E+00 -0.0550 44 HFeO2,aq 0.14554E-12 -12.8370 0.14554E-12 -12.8370 0.10000E+01 0.0000 45 H2,aq 0.73303E-02 -2.1349 0.73216E-02 -2.1354 0.99880E+00 -0.0005 48 MgCl+ 0.10263E-10 -10.9887 0.90461E-11 -11.0435 0.88143E+00 -0.0548 49 MgOH+ 0.99194E-07 -7.0035 0.87432E-07 -7.0583 0.88143E+00 -0.0548 50 NaCl,aq 0.13651E-07 -7.8648 0.13651E-07 -7.8648 0.10000E+01 0.0000 51 NaOH,aq 0.17504E-05 -5.7569 0.17504E-05 -5.7569 0.10000E+01 0.0000 53 OH- 0.75137E-02 -2.1241 0.66191E-02 -2.1792 0.88094E+00 -0.0551 56 H2S,aq 0.20127E-09 -9.6962 0.20102E-09 -9.6967 0.99880E+00 -0.0005 Charge balance for all species = -.4461E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1740388E-11 -.9656898E-02 -.9730490E+01 0.0000 2 H2O 0.1000000E+01 0.5552340E+02 0.9999538E+06 0.0000 3 Cl- 0.2161996E-03 0.2164607E-03 0.7671750E+01 8.0922 4 SO4-- 0.3663236E-30 -.1845820E-02 -.1772563E+03 -7.0044 5 HCO3- 0.2032567E-24 0.1323881E-04 0.8075395E+00 -12.9344 6 HS- 0.1530746E-04 0.1861128E-02 0.6153173E+02 6.9423 7 H4SiO4 0.9818944E-09 0.1105014E-06 0.1061752E-01 -9.0079 8 Ca++ 0.3518015E-02 0.3760855E-02 0.1506798E+03 20.9766 9 Mg++ 0.1017552E-06 0.2009598E-06 0.4884188E-02 16.4373 10 Fe++ 0.1769563E-10 0.2202228E-04 0.1229489E+01 12.6777 11 Na+ 0.4881614E-03 0.4899281E-03 0.1125978E+02 8.4458 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2096968E+01 -.9533758E-02 -.2087435E+01 0.0000000E+00 2 H2O 0.5533639E+02 0.5481539E+02 0.5210030E+00 0.0000000E+00 3 Cl- 0.2137005E-03 0.2137005E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1777378E-02 -.1822284E-02 0.3599662E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1101244E-02 0.1837396E-02 -.2938640E-02 0.0000000E+00 7 H4SiO4 0.6101209E+00 0.1090923E-06 0.6101207E+00 0.0000000E+00 8 Ca++ 0.8948030E-02 0.3712899E-02 0.5235132E-02 0.0000000E+00 9 Mg++ 0.9505467E+00 0.1983973E-06 0.9505465E+00 0.0000000E+00 10 Fe++ 0.9008782E-01 0.2174147E-04 0.9006608E-01 0.0000000E+00 11 Na+ 0.4836808E-03 0.4836808E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.3053E-15 Mass of aqueous solution: 0.987561E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 83.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1745E-02 -2.758 0.8868 -0.052 0.9383 0.2304 brucite 0.9117E-01 -1.040 5.318 0.726 5.627 2.246 greenalite 0.1598E-01 -1.796 5.942 0.774 6.287 1.915 lizardite 0.2865 -0.543 79.38 1.900 83.99 30.50 magnetite 0.1265E-01 -1.898 2.929 0.467 3.099 0.5633 troilite-low 0.6610E-03 -3.180 0.5811E-01 -1.236 0.6148E-01 0.1202E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5285E-01 0.5285E-01 1.0000 -1.277 lizardite 0.9471E+00 0.9471E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 94.514082 g Volume = 35.461978 cm3 Porosity: -3.0883% V(tot) - V(min): -.10624E+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: 83.4990000 g log = 1.9217 Original solution: 999.9993000 g Original solution / Rock added: 11.98 (Water/Rock Ratio), log = 1.0783 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.4181 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4331E-02 0.7597 0.3099E-01 0.4079E-01 CO2,gas 0.1698E-29 1.1222 0.1794E-28 0.1599E-28 CH4,gas 0.1003E-02 1.1713 0.1106E-01 0.9447E-02 H2,gas 0.9947E+00 1.0062 0.9426E+01 0.9368E+01 H2S,gas 0.1888E-09 0.9374 0.1667E-08 0.1778E-08 S2,gas 0.1293E-45 1.0000 0.1218E-44 0.1218E-44 CO,gas 0.5584E-32 1.0000 0.5259E-31 0.5259E-31 SO3,gas 0.7877E-79 1.0000 0.7418E-78 0.7418E-78 O2,gas 0.1739E-19 1.0000 0.1638E-18 0.1638E-18 SO2,gas 0.1036E-48 1.0000 0.9753E-48 0.9753E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.56 -29.75 -9.915 0.40582E+05 -28.746 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40329E+04 -1.956 4 H2,gas 9.42 9.39 -0.03 -0.015 0.35021E+02 0.974 5 H2S,gas -6.90 -16.68 -9.78 -4.889 0.13340E+05 -8.778 6 S2,gas -6.24 -52.15 -45.91 -7.064 0.62640E+05 -44.914 7 CO,gas 5.11 -27.17 -32.28 -9.932 0.44038E+05 -31.279 8 SO3,gas 24.88 -54.25 -79.13 -19.782 0.10796E+06 -78.130 9 O2,gas 66.26 -18.79 -85.04 -56.696 0.11602E+06 -84.044 10 SO2,gas 4.15 -44.86 -49.01 -13.070 0.66865E+05 -48.011 11 HCl,gas 7.30 -15.53 -22.84 -11.418 0.31154E+05 -22.835 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13590E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15744E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31129E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49145E+04 42 fayalite 19.91 16.35 -3.56 -0.509 0.48614E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65746E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27809E+04 50 iron 24.46 22.07 -2.38 -0.502 0.32534E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.323 0.54060E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48973E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.773 0.42193E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93920E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38046E+04 92 wollastonite 13.43 11.97 -1.46 -0.293 0.19956E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30065E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39416E+04 101 jennite 29.46 25.96 -3.50 -0.450 0.47688E+04 102 portlandite 22.80 20.98 -1.83 -0.366 0.24937E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39192E+04 106 ferrous-oxide 13.53 12.68 -0.86 -0.214 0.11687E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 83.4990000 g New total amount of reactant added: 84.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4237E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 84.4990000 Water: Moles liquid = 0.5479E+02 kg liquid = 0.9871E+00 Moles total = 0.5533E+02 kg total = 0.9969E+00 Activity = 0.9999 Stoichiometric ionic strength = .5149004E-02 Osmotic coef. = 0.9494 True ionic strength = .1129019E-01 Chg. balance for total moles = -.4237E-13 Max. difference allowed = 0.2146E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17396E-11 -11.7595 0.15398E-11 -11.8125 0.88511E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21715E-03 -3.6632 0.19132E-03 -3.7182 0.88105E+00 -0.0550 4 SO4-- 0.35661E-30 -30.4478 0.22867E-30 -30.6408 0.64122E+00 -0.1930 5 HCO3- 0.19822E-24 -24.7028 0.17471E-24 -24.7577 0.88138E+00 -0.0548 6 HS- 0.15282E-04 -4.8158 0.13465E-04 -4.8708 0.88108E+00 -0.0550 7 H4SiO4 0.98173E-09 -9.0080 0.98173E-09 -9.0080 0.10000E+01 0.0000 8 Ca++ 0.35182E-02 -2.4537 0.22488E-02 -2.6481 0.63917E+00 -0.1944 9 Mg++ 0.10167E-06 -6.9928 0.64889E-07 -7.1878 0.63822E+00 -0.1950 10 Fe++ 0.17719E-10 -10.7516 0.11312E-10 -10.9464 0.63843E+00 -0.1949 11 Na+ 0.49215E-03 -3.3079 0.43351E-03 -3.3630 0.88085E+00 -0.0551 12 HSiO3- 0.10448E-06 -6.9810 0.92051E-07 -7.0360 0.88105E+00 -0.0550 13 Ca(HSiO3)+ 0.23981E-08 -8.6201 0.21137E-08 -8.6750 0.88141E+00 -0.0548 14 Mg(HSiO3)+ 0.12305E-12 -12.9099 0.10846E-12 -12.9647 0.88141E+00 -0.0548 15 NaHSiO3,aq 0.26970E-08 -8.5691 0.26970E-08 -8.5691 0.10000E+01 0.0000 16 CH4,aq 0.13241E-04 -4.8781 0.13225E-04 -4.8786 0.99881E+00 -0.0005 17 C2H6,aq 0.15308E-19 -19.8151 0.15290E-19 -19.8156 0.99881E+00 -0.0005 26 CaCl+ 0.24851E-06 -6.6047 0.21904E-06 -6.6595 0.88141E+00 -0.0548 27 CaCl2,aq 0.18584E-10 -10.7309 0.18584E-10 -10.7309 0.10000E+01 0.0000 28 CaOH+ 0.24270E-03 -3.6149 0.21392E-03 -3.6698 0.88141E+00 -0.0548 30 HCl,aq 0.57778E-16 -16.2382 0.57778E-16 -16.2382 0.10000E+01 0.0000 35 FeCl+ 0.16942E-14 -14.7710 0.14933E-14 -14.8259 0.88141E+00 -0.0548 38 FeO,aq 0.18834E-07 -7.7251 0.18834E-07 -7.7251 0.10000E+01 0.0000 39 FeOH+ 0.40552E-08 -8.3920 0.35743E-08 -8.4468 0.88141E+00 -0.0548 40 HFeO2- 0.22057E-04 -4.6565 0.19433E-04 -4.7115 0.88105E+00 -0.0550 41 FeO+ 0.59952E-18 -18.2222 0.52842E-18 -18.2770 0.88141E+00 -0.0548 43 FeO2- 0.26823E-10 -10.5715 0.23632E-10 -10.6265 0.88105E+00 -0.0550 44 HFeO2,aq 0.14539E-12 -12.8375 0.14539E-12 -12.8375 0.10000E+01 0.0000 45 H2,aq 0.73775E-02 -2.1321 0.73687E-02 -2.1326 0.99881E+00 -0.0005 48 MgCl+ 0.10299E-10 -10.9872 0.90776E-11 -11.0420 0.88141E+00 -0.0548 49 MgOH+ 0.99152E-07 -7.0037 0.87393E-07 -7.0585 0.88141E+00 -0.0548 50 NaCl,aq 0.13822E-07 -7.8594 0.13822E-07 -7.8594 0.10000E+01 0.0000 51 NaOH,aq 0.17654E-05 -5.7532 0.17654E-05 -5.7532 0.10000E+01 0.0000 53 OH- 0.75173E-02 -2.1239 0.66221E-02 -2.1790 0.88092E+00 -0.0551 56 H2S,aq 0.20083E-09 -9.6972 0.20059E-09 -9.6977 0.99881E+00 -0.0005 Charge balance for all species = -.4467E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1739636E-11 -.9672542E-02 -.9746251E+01 0.0000 2 H2O 0.1000000E+01 0.5552345E+02 0.9999544E+06 0.0000 3 Cl- 0.2171509E-03 0.2174132E-03 0.7705508E+01 8.0943 4 SO4-- 0.3566144E-30 -.1857627E-02 -.1783900E+03 -7.0157 5 HCO3- 0.1982249E-24 0.1324088E-04 0.8076653E+00 -12.9451 6 HS- 0.1528191E-04 0.1872909E-02 0.6192121E+02 6.9417 7 H4SiO4 0.9817254E-09 0.1105559E-06 0.1062275E-01 -9.0080 8 Ca++ 0.3518228E-02 0.3761180E-02 0.1506928E+03 20.9770 9 Mg++ 0.1016716E-06 0.2008336E-06 0.4881118E-02 16.4373 10 Fe++ 0.1771898E-10 0.2207989E-04 0.1232705E+01 12.6786 11 Na+ 0.4921489E-03 0.4939308E-03 0.1135177E+02 8.4495 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2122082E+01 -.9547714E-02 -.2112535E+01 0.0000000E+00 2 H2O 0.5533434E+02 0.5480689E+02 0.5274540E+00 0.0000000E+00 3 Cl- 0.2146074E-03 0.2146074E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1798359E-02 -.1833653E-02 0.3632012E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1114433E-02 0.1848738E-02 -.2963171E-02 0.0000000E+00 7 H4SiO4 0.6174278E+00 0.1091291E-06 0.6174277E+00 0.0000000E+00 8 Ca++ 0.9055020E-02 0.3712640E-02 0.5342380E-02 0.0000000E+00 9 Mg++ 0.9619306E+00 0.1982417E-06 0.9619304E+00 0.0000000E+00 10 Fe++ 0.9116673E-01 0.2179494E-04 0.9114493E-01 0.0000000E+00 11 Na+ 0.4875564E-03 0.4875564E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1110E-15 Mass of aqueous solution: 0.987408E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 84.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1781E-02 -2.749 0.9050 -0.043 0.9461 0.2351 brucite 0.9248E-01 -1.034 5.394 0.732 5.639 2.278 greenalite 0.1622E-01 -1.790 6.031 0.780 6.305 1.944 lizardite 0.2898 -0.538 80.31 1.905 83.96 30.85 magnetite 0.1275E-01 -1.895 2.951 0.470 3.085 0.5675 troilite-low 0.6688E-03 -3.175 0.5879E-01 -1.231 0.6147E-01 0.1216E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5301E-01 0.5301E-01 1.0000 -1.276 lizardite 0.9470E+00 0.9470E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 95.650829 g Volume = 35.889529 cm3 Porosity: -3.1320% V(tot) - V(min): -.10899E+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: 84.4990000 g log = 1.9269 Original solution: 999.9993000 g Original solution / Rock added: 11.83 (Water/Rock Ratio), log = 1.0731 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.4782 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4312E-02 0.7583 0.3099E-01 0.4087E-01 CO2,gas 0.1643E-29 1.1235 0.1749E-28 0.1557E-28 CH4,gas 0.9955E-03 1.1728 0.1107E-01 0.9436E-02 H2,gas 0.9947E+00 1.0062 0.9487E+01 0.9428E+01 H2S,gas 0.1873E-09 0.9370 0.1663E-08 0.1775E-08 S2,gas 0.1263E-45 1.0000 0.1197E-44 0.1197E-44 CO,gas 0.5444E-32 1.0000 0.5160E-31 0.5160E-31 SO3,gas 0.7612E-79 1.0000 0.7215E-78 0.7215E-78 O2,gas 0.1706E-19 1.0000 0.1617E-18 0.1617E-18 SO2,gas 0.1007E-48 1.0000 0.9546E-48 0.9546E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.57 -29.76 -9.919 0.40597E+05 -28.757 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40328E+04 -1.956 4 H2,gas 9.42 9.40 -0.02 -0.013 0.31215E+02 0.977 5 H2S,gas -6.90 -16.68 -9.78 -4.890 0.13341E+05 -8.779 6 S2,gas -6.24 -52.16 -45.92 -7.065 0.62651E+05 -44.922 7 CO,gas 5.11 -27.17 -32.29 -9.935 0.44049E+05 -31.287 8 SO3,gas 24.88 -54.27 -79.14 -19.785 0.10797E+06 -78.142 9 O2,gas 66.26 -18.79 -85.05 -56.699 0.11603E+06 -84.049 10 SO2,gas 4.15 -44.87 -49.02 -13.072 0.66877E+05 -48.020 11 HCl,gas 7.30 -15.53 -22.83 -11.417 0.31151E+05 -22.833 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13592E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15748E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31126E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49129E+04 42 fayalite 19.91 16.35 -3.56 -0.509 0.48590E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65747E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27822E+04 50 iron 24.46 22.07 -2.38 -0.501 0.32483E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.324 0.54072E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48969E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.773 0.42180E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.75 -0.69 -0.253 0.93983E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38042E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19952E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30061E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39422E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47681E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24932E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39188E+04 106 ferrous-oxide 13.53 12.68 -0.86 -0.214 0.11675E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 84.4990000 g New total amount of reactant added: 85.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4235E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 85.4990000 Water: Moles liquid = 0.5478E+02 kg liquid = 0.9869E+00 Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999 Stoichiometric ionic strength = .5134661E-02 Osmotic coef. = 0.9494 True ionic strength = .1129488E-01 Chg. balance for total moles = -.4235E-13 Max. difference allowed = 0.2155E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17389E-11 -11.7597 0.15391E-11 -11.8127 0.88509E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21810E-03 -3.6613 0.19215E-03 -3.7163 0.88103E+00 -0.0550 4 SO4-- 0.34732E-30 -30.4593 0.22269E-30 -30.6523 0.64117E+00 -0.1930 5 HCO3- 0.19340E-24 -24.7135 0.17045E-24 -24.7684 0.88137E+00 -0.0548 6 HS- 0.15257E-04 -4.8165 0.13442E-04 -4.8715 0.88106E+00 -0.0550 7 H4SiO4 0.98156E-09 -9.0081 0.98156E-09 -9.0081 0.10000E+01 0.0000 8 Ca++ 0.35184E-02 -2.4537 0.22487E-02 -2.6481 0.63912E+00 -0.1944 9 Mg++ 0.10159E-06 -6.9932 0.64831E-07 -7.1882 0.63817E+00 -0.1951 10 Fe++ 0.17742E-10 -10.7510 0.11326E-10 -10.9459 0.63838E+00 -0.1949 11 Na+ 0.49614E-03 -3.3044 0.43701E-03 -3.3595 0.88083E+00 -0.0551 12 HSiO3- 0.10451E-06 -6.9808 0.92076E-07 -7.0359 0.88103E+00 -0.0550 13 Ca(HSiO3)+ 0.23988E-08 -8.6200 0.21142E-08 -8.6748 0.88139E+00 -0.0548 14 Mg(HSiO3)+ 0.12298E-12 -12.9102 0.10839E-12 -12.9650 0.88139E+00 -0.0548 15 NaHSiO3,aq 0.27196E-08 -8.5655 0.27196E-08 -8.5655 0.10000E+01 0.0000 16 CH4,aq 0.13243E-04 -4.8780 0.13227E-04 -4.8785 0.99881E+00 -0.0005 17 C2H6,aq 0.15216E-19 -19.8177 0.15198E-19 -19.8182 0.99881E+00 -0.0005 26 CaCl+ 0.24959E-06 -6.6028 0.21999E-06 -6.6576 0.88139E+00 -0.0548 27 CaCl2,aq 0.18746E-10 -10.7271 0.18746E-10 -10.7271 0.10000E+01 0.0000 28 CaOH+ 0.24281E-03 -3.6147 0.21401E-03 -3.6696 0.88139E+00 -0.0548 30 HCl,aq 0.58004E-16 -16.2365 0.58004E-16 -16.2365 0.10000E+01 0.0000 35 FeCl+ 0.17037E-14 -14.7686 0.15016E-14 -14.8234 0.88139E+00 -0.0548 38 FeO,aq 0.18874E-07 -7.7241 0.18874E-07 -7.7241 0.10000E+01 0.0000 39 FeOH+ 0.40620E-08 -8.3913 0.35802E-08 -8.4461 0.88139E+00 -0.0548 40 HFeO2- 0.22114E-04 -4.6553 0.19483E-04 -4.7103 0.88103E+00 -0.0550 41 FeO+ 0.59863E-18 -18.2228 0.52763E-18 -18.2777 0.88139E+00 -0.0548 43 FeO2- 0.26807E-10 -10.5718 0.23618E-10 -10.6268 0.88103E+00 -0.0550 44 HFeO2,aq 0.14523E-12 -12.8379 0.14523E-12 -12.8379 0.10000E+01 0.0000 45 H2,aq 0.74243E-02 -2.1293 0.74155E-02 -2.1299 0.99881E+00 -0.0005 48 MgCl+ 0.10335E-10 -10.9857 0.91090E-11 -11.0405 0.88139E+00 -0.0548 49 MgOH+ 0.99109E-07 -7.0039 0.87354E-07 -7.0587 0.88139E+00 -0.0548 50 NaCl,aq 0.13995E-07 -7.8540 0.13995E-07 -7.8540 0.10000E+01 0.0000 51 NaOH,aq 0.17805E-05 -5.7495 0.17805E-05 -5.7495 0.10000E+01 0.0000 53 OH- 0.75208E-02 -2.1237 0.66250E-02 -2.1788 0.88090E+00 -0.0551 56 H2S,aq 0.20041E-09 -9.6981 0.20017E-09 -9.6986 0.99881E+00 -0.0005 Charge balance for all species = -.4425E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1738892E-11 -.9688027E-02 -.9761851E+01 0.0000 2 H2O 0.1000000E+01 0.5552350E+02 0.9999550E+06 0.0000 3 Cl- 0.2181025E-03 0.2183661E-03 0.7739276E+01 8.0964 4 SO4-- 0.3473165E-30 -.1869315E-02 -.1795124E+03 -7.0268 5 HCO3- 0.1933977E-24 0.1324295E-04 0.8077911E+00 -12.9557 6 HS- 0.1525686E-04 0.1884572E-02 0.6230679E+02 6.9412 7 H4SiO4 0.9815587E-09 0.1106101E-06 0.1062796E-01 -9.0081 8 Ca++ 0.3518424E-02 0.3761484E-02 0.1507049E+03 20.9774 9 Mg++ 0.1015889E-06 0.2007088E-06 0.4878084E-02 16.4373 10 Fe++ 0.1774189E-10 0.2213676E-04 0.1235879E+01 12.6796 11 Na+ 0.4961376E-03 0.4979348E-03 0.1144379E+02 8.4532 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2147196E+01 -.9561506E-02 -.2137635E+01 0.0000000E+00 2 H2O 0.5533229E+02 0.5479839E+02 0.5339065E+00 0.0000000E+00 3 Cl- 0.2155143E-03 0.2155143E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1819340E-02 -.1844903E-02 0.3664242E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1127622E-02 0.1859961E-02 -.2987582E-02 0.0000000E+00 7 H4SiO4 0.6247347E+00 0.1091655E-06 0.6247346E+00 0.0000000E+00 8 Ca++ 0.9162010E-02 0.3712361E-02 0.5449649E-02 0.0000000E+00 9 Mg++ 0.9733145E+00 0.1980876E-06 0.9733143E+00 0.0000000E+00 10 Fe++ 0.9224564E-01 0.2184767E-04 0.9222379E-01 0.0000000E+00 11 Na+ 0.4914320E-03 0.4914320E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.3053E-15 Mass of aqueous solution: 0.987254E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 85.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1817E-02 -2.741 0.9231 -0.035 0.9538 0.2398 brucite 0.9378E-01 -1.028 5.470 0.738 5.652 2.310 greenalite 0.1646E-01 -1.783 6.120 0.787 6.323 1.972 lizardite 0.2932 -0.533 81.24 1.910 83.94 31.21 magnetite 0.1284E-01 -1.891 2.973 0.473 3.071 0.5716 troilite-low 0.6767E-03 -3.170 0.5948E-01 -1.226 0.6146E-01 0.1230E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5317E-01 0.5317E-01 1.0000 -1.274 lizardite 0.9468E+00 0.9468E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 96.787595 g Volume = 36.317102 cm3 Porosity: -3.1748% V(tot) - V(min): -.11175E+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: 85.4990000 g log = 1.9320 Original solution: 999.9993000 g Original solution / Rock added: 11.70 (Water/Rock Ratio), log = 1.0680 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.5377 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4293E-02 0.7569 0.3099E-01 0.4095E-01 CO2,gas 0.1590E-29 1.1248 0.1706E-28 0.1516E-28 CH4,gas 0.9882E-03 1.1743 0.1107E-01 0.9425E-02 H2,gas 0.9947E+00 1.0063 0.9547E+01 0.9487E+01 H2S,gas 0.1858E-09 0.9367 0.1660E-08 0.1772E-08 S2,gas 0.1234E-45 1.0000 0.1177E-44 0.1177E-44 CO,gas 0.5309E-32 1.0000 0.5063E-31 0.5063E-31 SO3,gas 0.7360E-79 1.0000 0.7020E-78 0.7020E-78 O2,gas 0.1674E-19 1.0000 0.1597E-18 0.1597E-18 SO2,gas 0.9801E-49 1.0000 0.9347E-48 0.9347E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.00000E+00 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 0.00000E+00 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.58 -29.77 -9.923 0.40612E+05 -28.768 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40327E+04 -1.956 4 H2,gas 9.42 9.40 -0.02 -0.012 0.27471E+02 0.980 5 H2S,gas -6.90 -16.68 -9.78 -4.890 0.13343E+05 -8.780 6 S2,gas -6.24 -52.17 -45.93 -7.066 0.62660E+05 -44.929 7 CO,gas 5.11 -27.18 -32.30 -9.937 0.44060E+05 -31.296 8 SO3,gas 24.88 -54.28 -79.15 -19.788 0.10799E+06 -78.154 9 O2,gas 66.26 -18.80 -85.05 -56.703 0.11604E+06 -84.055 10 SO2,gas 4.15 -44.88 -49.03 -13.074 0.66890E+05 -48.029 11 HCl,gas 7.30 -15.53 -22.83 -11.416 0.31149E+05 -22.832 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13594E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15752E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31123E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49113E+04 42 fayalite 19.91 16.35 -3.56 -0.509 0.48566E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65748E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27834E+04 50 iron 24.46 22.08 -2.38 -0.500 0.32433E+04 59 magnesioferrite 36.36 32.40 -3.96 -0.324 0.54085E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48965E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.773 0.42168E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94045E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38038E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19948E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30057E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39428E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47673E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24926E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39185E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.214 0.11662E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 85.4990000 g New total amount of reactant added: 86.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4232E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 86.4990000 Water: Moles liquid = 0.5477E+02 kg liquid = 0.9868E+00 Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999 Stoichiometric ionic strength = .5120453E-02 Osmotic coef. = 0.9495 True ionic strength = .1129951E-01 Chg. balance for total moles = -.4232E-13 Max. difference allowed = 0.2164E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17382E-11 -11.7599 0.15384E-11 -11.8129 0.88508E+00 -0.0530 2 H2O 0.99987E+00 -0.0001 0.99987E+00 -0.0001 3 Cl- 0.21905E-03 -3.6594 0.19299E-03 -3.7145 0.88101E+00 -0.0550 4 SO4-- 0.33841E-30 -30.4706 0.21696E-30 -30.6636 0.64112E+00 -0.1931 5 HCO3- 0.18876E-24 -24.7241 0.16637E-24 -24.7789 0.88135E+00 -0.0549 6 HS- 0.15232E-04 -4.8172 0.13420E-04 -4.8722 0.88104E+00 -0.0550 7 H4SiO4 0.98139E-09 -9.0082 0.98139E-09 -9.0082 0.10000E+01 0.0000 8 Ca++ 0.35186E-02 -2.4536 0.22487E-02 -2.6481 0.63908E+00 -0.1944 9 Mg++ 0.10151E-06 -6.9935 0.64774E-07 -7.1886 0.63812E+00 -0.1951 10 Fe++ 0.17764E-10 -10.7504 0.11340E-10 -10.9454 0.63834E+00 -0.1950 11 Na+ 0.50013E-03 -3.3009 0.44052E-03 -3.3560 0.88081E+00 -0.0551 12 HSiO3- 0.10454E-06 -6.9807 0.92102E-07 -7.0357 0.88101E+00 -0.0550 13 Ca(HSiO3)+ 0.23994E-08 -8.6199 0.21148E-08 -8.6747 0.88137E+00 -0.0548 14 Mg(HSiO3)+ 0.12291E-12 -12.9104 0.10833E-12 -12.9653 0.88137E+00 -0.0548 15 NaHSiO3,aq 0.27421E-08 -8.5619 0.27421E-08 -8.5619 0.10000E+01 0.0000 16 CH4,aq 0.13245E-04 -4.8779 0.13229E-04 -4.8785 0.99881E+00 -0.0005 17 C2H6,aq 0.15127E-19 -19.8202 0.15109E-19 -19.8208 0.99881E+00 -0.0005 26 CaCl+ 0.25068E-06 -6.6009 0.22094E-06 -6.6557 0.88137E+00 -0.0548 27 CaCl2,aq 0.18909E-10 -10.7233 0.18909E-10 -10.7233 0.10000E+01 0.0000 28 CaOH+ 0.24291E-03 -3.6145 0.21410E-03 -3.6694 0.88137E+00 -0.0548 30 HCl,aq 0.58230E-16 -16.2349 0.58230E-16 -16.2349 0.10000E+01 0.0000 35 FeCl+ 0.17131E-14 -14.7662 0.15099E-14 -14.8210 0.88137E+00 -0.0548 38 FeO,aq 0.18913E-07 -7.7232 0.18913E-07 -7.7232 0.10000E+01 0.0000 39 FeOH+ 0.40687E-08 -8.3905 0.35861E-08 -8.4454 0.88137E+00 -0.0548 40 HFeO2- 0.22170E-04 -4.6542 0.19532E-04 -4.7093 0.88101E+00 -0.0550 41 FeO+ 0.59776E-18 -18.2235 0.52685E-18 -18.2783 0.88137E+00 -0.0548 43 FeO2- 0.26792E-10 -10.5720 0.23604E-10 -10.6270 0.88101E+00 -0.0550 44 HFeO2,aq 0.14508E-12 -12.8384 0.14508E-12 -12.8384 0.10000E+01 0.0000 45 H2,aq 0.74706E-02 -2.1266 0.74617E-02 -2.1272 0.99881E+00 -0.0005 48 MgCl+ 0.10371E-10 -10.9842 0.91405E-11 -11.0390 0.88137E+00 -0.0548 49 MgOH+ 0.99068E-07 -7.0041 0.87316E-07 -7.0589 0.88137E+00 -0.0548 50 NaCl,aq 0.14168E-07 -7.8487 0.14168E-07 -7.8487 0.10000E+01 0.0000 51 NaOH,aq 0.17956E-05 -5.7458 0.17956E-05 -5.7458 0.10000E+01 0.0000 53 OH- 0.75242E-02 -2.1235 0.66280E-02 -2.1786 0.88088E+00 -0.0551 56 H2S,aq 0.19999E-09 -9.6990 0.19976E-09 -9.6995 0.99881E+00 -0.0005 Charge balance for all species = -.4518E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1738156E-11 -.9703356E-02 -.9777294E+01 0.0000 2 H2O 0.1000000E+01 0.5552355E+02 0.9999556E+06 0.0000 3 Cl- 0.2190543E-03 0.2193192E-03 0.7773055E+01 8.0985 4 SO4-- 0.3384071E-30 -.1880887E-02 -.1806236E+03 -7.0378 5 HCO3- 0.1887641E-24 0.1324501E-04 0.8079169E+00 -12.9660 6 HS- 0.1523230E-04 0.1896119E-02 0.6268854E+02 6.9407 7 H4SiO4 0.9813942E-09 0.1106640E-06 0.1063313E-01 -9.0082 8 Ca++ 0.3518602E-02 0.3761769E-02 0.1507163E+03 20.9778 9 Mg++ 0.1015072E-06 0.2005854E-06 0.4875083E-02 16.4373 10 Fe++ 0.1776439E-10 0.2219291E-04 0.1239014E+01 12.6805 11 Na+ 0.5001276E-03 0.5019400E-03 0.1153584E+02 8.4569 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2172310E+01 -.9575140E-02 -.2162735E+01 0.0000000E+00 2 H2O 0.5533024E+02 0.5478988E+02 0.5403605E+00 0.0000000E+00 3 Cl- 0.2164213E-03 0.2164213E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1840320E-02 -.1856034E-02 0.3696354E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1140810E-02 0.1871065E-02 -.3011875E-02 0.0000000E+00 7 H4SiO4 0.6320416E+00 0.1092017E-06 0.6320415E+00 0.0000000E+00 8 Ca++ 0.9269000E-02 0.3712063E-02 0.5556937E-02 0.0000000E+00 9 Mg++ 0.9846984E+00 0.1979350E-06 0.9846982E+00 0.0000000E+00 10 Fe++ 0.9332454E-01 0.2189967E-04 0.9330265E-01 0.0000000E+00 11 Na+ 0.4953076E-03 0.4953076E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.2220E-15 Mass of aqueous solution: 0.987100E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 86.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1852E-02 -2.732 0.9413 -0.026 0.9613 0.2446 brucite 0.9509E-01 -1.022 5.546 0.744 5.664 2.342 greenalite 0.1670E-01 -1.777 6.210 0.793 6.341 2.001 lizardite 0.2965 -0.528 82.17 1.915 83.91 31.57 magnetite 0.1293E-01 -1.888 2.994 0.476 3.057 0.5758 troilite-low 0.6845E-03 -3.165 0.6017E-01 -1.221 0.6144E-01 0.1244E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5333E-01 0.5333E-01 1.0000 -1.273 lizardite 0.9467E+00 0.9467E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 97.924381 g Volume = 36.744695 cm3 Porosity: -3.2166% V(tot) - V(min): -.11451E+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: 86.4990000 g log = 1.9370 Original solution: 999.9993000 g Original solution / Rock added: 11.56 (Water/Rock Ratio), log = 1.0630 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.5965 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4275E-02 0.7555 0.3099E-01 0.4102E-01 CO2,gas 0.1540E-29 1.1261 0.1664E-28 0.1478E-28 CH4,gas 0.9811E-03 1.1758 0.1107E-01 0.9415E-02 H2,gas 0.9947E+00 1.0063 0.9606E+01 0.9546E+01 H2S,gas 0.1843E-09 0.9363 0.1656E-08 0.1769E-08 S2,gas 0.1206E-45 1.0000 0.1158E-44 0.1158E-44 CO,gas 0.5180E-32 1.0000 0.4971E-31 0.4971E-31 SO3,gas 0.7120E-79 1.0000 0.6833E-78 0.6833E-78 O2,gas 0.1643E-19 1.0000 0.1577E-18 0.1577E-18 SO2,gas 0.9541E-49 1.0000 0.9156E-48 0.9156E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.19388E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 -0.29081E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.59 -29.78 -9.926 0.40627E+05 -28.779 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40326E+04 -1.956 4 H2,gas 9.42 9.40 -0.02 -0.010 0.23787E+02 0.983 5 H2S,gas -6.90 -16.69 -9.78 -4.890 0.13344E+05 -8.781 6 S2,gas -6.24 -52.17 -45.94 -7.067 0.62670E+05 -44.936 7 CO,gas 5.11 -27.19 -32.30 -9.940 0.44071E+05 -31.304 8 SO3,gas 24.88 -54.29 -79.17 -19.791 0.10800E+06 -78.165 9 O2,gas 66.26 -18.80 -85.06 -56.707 0.11605E+06 -84.060 10 SO2,gas 4.15 -44.89 -49.04 -13.077 0.66902E+05 -48.038 11 HCl,gas 7.30 -15.53 -22.83 -11.415 0.31147E+05 -22.830 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13596E+04 27 chlorite-Al-free 63.75 62.59 -1.15 -0.048 0.15756E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31120E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49098E+04 42 fayalite 19.91 16.35 -3.56 -0.508 0.48542E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65749E+04 49 hematite 18.00 15.96 -2.04 -0.247 0.27847E+04 50 iron 24.46 22.08 -2.37 -0.500 0.32384E+04 59 magnesioferrite 36.36 32.40 -3.97 -0.324 0.54097E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48960E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42155E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94106E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38034E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19943E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30053E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39435E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47665E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24921E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39182E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11650E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 86.4990000 g New total amount of reactant added: 87.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4229E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 87.4990000 Water: Moles liquid = 0.5477E+02 kg liquid = 0.9866E+00 Moles total = 0.5533E+02 kg total = 0.9968E+00 Activity = 0.9999 Stoichiometric ionic strength = .5106378E-02 Osmotic coef. = 0.9496 True ionic strength = .1130409E-01 Chg. balance for total moles = -.4229E-13 Max. difference allowed = 0.2173E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17374E-11 -11.7601 0.15377E-11 -11.8131 0.88506E+00 -0.0530 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22001E-03 -3.6576 0.19382E-03 -3.7126 0.88099E+00 -0.0550 4 SO4-- 0.32986E-30 -30.4817 0.21147E-30 -30.6748 0.64107E+00 -0.1931 5 HCO3- 0.18431E-24 -24.7344 0.16244E-24 -24.7893 0.88133E+00 -0.0549 6 HS- 0.15208E-04 -4.8179 0.13399E-04 -4.8729 0.88102E+00 -0.0550 7 H4SiO4 0.98123E-09 -9.0082 0.98123E-09 -9.0082 0.10000E+01 0.0000 8 Ca++ 0.35188E-02 -2.4536 0.22486E-02 -2.6481 0.63903E+00 -0.1945 9 Mg++ 0.10143E-06 -6.9938 0.64718E-07 -7.1890 0.63808E+00 -0.1951 10 Fe++ 0.17786E-10 -10.7499 0.11353E-10 -10.9449 0.63829E+00 -0.1950 11 Na+ 0.50412E-03 -3.2975 0.44403E-03 -3.3526 0.88079E+00 -0.0551 12 HSiO3- 0.10457E-06 -6.9806 0.92127E-07 -7.0356 0.88099E+00 -0.0550 13 Ca(HSiO3)+ 0.24000E-08 -8.6198 0.21153E-08 -8.6746 0.88136E+00 -0.0548 14 Mg(HSiO3)+ 0.12284E-12 -12.9107 0.10826E-12 -12.9655 0.88136E+00 -0.0548 15 NaHSiO3,aq 0.27647E-08 -8.5584 0.27647E-08 -8.5584 0.10000E+01 0.0000 16 CH4,aq 0.13247E-04 -4.8779 0.13231E-04 -4.8784 0.99882E+00 -0.0005 17 C2H6,aq 0.15039E-19 -19.8228 0.15022E-19 -19.8233 0.99882E+00 -0.0005 26 CaCl+ 0.25176E-06 -6.5990 0.22189E-06 -6.6539 0.88136E+00 -0.0548 27 CaCl2,aq 0.19072E-10 -10.7196 0.19072E-10 -10.7196 0.10000E+01 0.0000 28 CaOH+ 0.24302E-03 -3.6144 0.21418E-03 -3.6692 0.88136E+00 -0.0548 30 HCl,aq 0.58457E-16 -16.2332 0.58457E-16 -16.2332 0.10000E+01 0.0000 35 FeCl+ 0.17226E-14 -14.7638 0.15182E-14 -14.8187 0.88136E+00 -0.0548 38 FeO,aq 0.18952E-07 -7.7223 0.18952E-07 -7.7223 0.10000E+01 0.0000 39 FeOH+ 0.40753E-08 -8.3898 0.35918E-08 -8.4447 0.88136E+00 -0.0548 40 HFeO2- 0.22225E-04 -4.6532 0.19580E-04 -4.7082 0.88099E+00 -0.0550 41 FeO+ 0.59690E-18 -18.2241 0.52608E-18 -18.2789 0.88136E+00 -0.0548 43 FeO2- 0.26777E-10 -10.5722 0.23590E-10 -10.6273 0.88099E+00 -0.0550 44 HFeO2,aq 0.14493E-12 -12.8388 0.14493E-12 -12.8388 0.10000E+01 0.0000 45 H2,aq 0.75164E-02 -2.1240 0.75075E-02 -2.1245 0.99882E+00 -0.0005 48 MgCl+ 0.10407E-10 -10.9827 0.91721E-11 -11.0375 0.88136E+00 -0.0548 49 MgOH+ 0.99026E-07 -7.0042 0.87278E-07 -7.0591 0.88136E+00 -0.0548 50 NaCl,aq 0.14343E-07 -7.8434 0.14343E-07 -7.8434 0.10000E+01 0.0000 51 NaOH,aq 0.18106E-05 -5.7422 0.18106E-05 -5.7422 0.10000E+01 0.0000 53 OH- 0.75277E-02 -2.1233 0.66309E-02 -2.1784 0.88086E+00 -0.0551 56 H2S,aq 0.19959E-09 -9.6999 0.19935E-09 -9.7004 0.99882E+00 -0.0005 Charge balance for all species = -.4463E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1737428E-11 -.9718530E-02 -.9792581E+01 0.0000 2 H2O 0.1000000E+01 0.5552360E+02 0.9999562E+06 0.0000 3 Cl- 0.2200065E-03 0.2202727E-03 0.7806845E+01 8.1005 4 SO4-- 0.3298649E-30 -.1892344E-02 -.1817238E+03 -7.0485 5 HCO3- 0.1843139E-24 0.1324708E-04 0.8080429E+00 -12.9762 6 HS- 0.1520820E-04 0.1907552E-02 0.6306651E+02 6.9402 7 H4SiO4 0.9812320E-09 0.1107176E-06 0.1063828E-01 -9.0082 8 Ca++ 0.3518763E-02 0.3762035E-02 0.1507269E+03 20.9781 9 Mg++ 0.1014264E-06 0.2004634E-06 0.4872116E-02 16.4373 10 Fe++ 0.1778647E-10 0.2224836E-04 0.1242109E+01 12.6813 11 Na+ 0.5041188E-03 0.5059465E-03 0.1162791E+02 8.4605 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2197424E+01 -.9588617E-02 -.2187835E+01 0.0000000E+00 2 H2O 0.5532819E+02 0.5478138E+02 0.5468159E+00 0.0000000E+00 3 Cl- 0.2173282E-03 0.2173282E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1861301E-02 -.1867048E-02 0.3728349E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1153999E-02 0.1882053E-02 -.3036052E-02 0.0000000E+00 7 H4SiO4 0.6393486E+00 0.1092376E-06 0.6393484E+00 0.0000000E+00 8 Ca++ 0.9375990E-02 0.3711746E-02 0.5664245E-02 0.0000000E+00 9 Mg++ 0.9960824E+00 0.1977836E-06 0.9960822E+00 0.0000000E+00 10 Fe++ 0.9440345E-01 0.2195096E-04 0.9438150E-01 0.0000000E+00 11 Na+ 0.4991832E-03 0.4991832E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.986946E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 87.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1888E-02 -2.724 0.9595 -0.018 0.9686 0.2493 brucite 0.9639E-01 -1.016 5.623 0.750 5.676 2.374 greenalite 0.1695E-01 -1.771 6.299 0.799 6.359 2.030 lizardite 0.2999 -0.523 83.10 1.920 83.89 31.93 magnetite 0.1303E-01 -1.885 3.015 0.479 3.044 0.5799 troilite-low 0.6923E-03 -3.160 0.6086E-01 -1.216 0.6143E-01 0.1259E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5348E-01 0.5348E-01 1.0000 -1.272 lizardite 0.9465E+00 0.9465E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 99.061186 g Volume = 37.172308 cm3 Porosity: -3.2576% V(tot) - V(min): -.11727E+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: 87.4990000 g log = 1.9420 Original solution: 999.9993000 g Original solution / Rock added: 11.43 (Water/Rock Ratio), log = 1.0580 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.6548 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4256E-02 0.7541 0.3099E-01 0.4110E-01 CO2,gas 0.1492E-29 1.1274 0.1624E-28 0.1441E-28 CH4,gas 0.9741E-03 1.1773 0.1107E-01 0.9405E-02 H2,gas 0.9948E+00 1.0064 0.9665E+01 0.9604E+01 H2S,gas 0.1829E-09 0.9359 0.1653E-08 0.1766E-08 S2,gas 0.1180E-45 1.0000 0.1139E-44 0.1139E-44 CO,gas 0.5056E-32 1.0000 0.4881E-31 0.4881E-31 SO3,gas 0.6892E-79 1.0000 0.6654E-78 0.6654E-78 O2,gas 0.1614E-19 1.0000 0.1558E-18 0.1558E-18 SO2,gas 0.9292E-49 1.0000 0.8971E-48 0.8971E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.29081E-10 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 0.14541E-10 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.60 -29.79 -9.930 0.40641E+05 -28.789 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40325E+04 -1.956 4 H2,gas 9.42 9.40 -0.01 -0.008 0.20162E+02 0.985 5 H2S,gas -6.90 -16.69 -9.78 -4.891 0.13345E+05 -8.782 6 S2,gas -6.24 -52.18 -45.94 -7.068 0.62680E+05 -44.943 7 CO,gas 5.11 -27.20 -32.31 -9.942 0.44082E+05 -31.311 8 SO3,gas 24.88 -54.30 -79.18 -19.794 0.10802E+06 -78.177 9 O2,gas 66.26 -18.81 -85.07 -56.710 0.11605E+06 -84.065 10 SO2,gas 4.15 -44.90 -49.05 -13.079 0.66914E+05 -48.047 11 HCl,gas 7.30 -15.53 -22.83 -11.414 0.31144E+05 -22.828 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13598E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15760E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31117E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49083E+04 42 fayalite 19.91 16.35 -3.56 -0.508 0.48519E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65750E+04 49 hematite 18.00 15.96 -2.04 -0.248 0.27859E+04 50 iron 24.46 22.09 -2.37 -0.499 0.32336E+04 59 magnesioferrite 36.36 32.40 -3.97 -0.324 0.54109E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48956E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42143E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94166E+03 91 walstromite 14.76 11.97 -2.79 -0.558 0.38030E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19939E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.441 0.30049E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39441E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47658E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24916E+04 103 tobermorite 11.34 8.47 -2.87 -0.784 0.39179E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11638E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 87.4990000 g New total amount of reactant added: 88.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4249E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 88.4990000 Water: Moles liquid = 0.5476E+02 kg liquid = 0.9865E+00 Moles total = 0.5533E+02 kg total = 0.9967E+00 Activity = 0.9999 Stoichiometric ionic strength = .5092434E-02 Osmotic coef. = 0.9496 True ionic strength = .1130862E-01 Chg. balance for total moles = -.4249E-13 Max. difference allowed = 0.2182E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17367E-11 -11.7603 0.15371E-11 -11.8133 0.88504E+00 -0.0530 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22096E-03 -3.6557 0.19466E-03 -3.7107 0.88098E+00 -0.0550 4 SO4-- 0.32167E-30 -30.4926 0.20620E-30 -30.6857 0.64102E+00 -0.1931 5 HCO3- 0.18004E-24 -24.7446 0.15867E-24 -24.7995 0.88131E+00 -0.0549 6 HS- 0.15185E-04 -4.8186 0.13378E-04 -4.8736 0.88100E+00 -0.0550 7 H4SiO4 0.98107E-09 -9.0083 0.98107E-09 -9.0083 0.10000E+01 0.0000 8 Ca++ 0.35189E-02 -2.4536 0.22485E-02 -2.6481 0.63898E+00 -0.1945 9 Mg++ 0.10135E-06 -6.9942 0.64662E-07 -7.1894 0.63803E+00 -0.1952 10 Fe++ 0.17808E-10 -10.7494 0.11366E-10 -10.9444 0.63824E+00 -0.1950 11 Na+ 0.50811E-03 -3.2940 0.44753E-03 -3.3492 0.88078E+00 -0.0551 12 HSiO3- 0.10460E-06 -6.9805 0.92152E-07 -7.0355 0.88098E+00 -0.0550 13 Ca(HSiO3)+ 0.24006E-08 -8.6197 0.21158E-08 -8.6745 0.88134E+00 -0.0549 14 Mg(HSiO3)+ 0.12277E-12 -12.9109 0.10820E-12 -12.9658 0.88134E+00 -0.0549 15 NaHSiO3,aq 0.27873E-08 -8.5548 0.27873E-08 -8.5548 0.10000E+01 0.0000 16 CH4,aq 0.13249E-04 -4.8778 0.13234E-04 -4.8783 0.99882E+00 -0.0005 17 C2H6,aq 0.14954E-19 -19.8252 0.14936E-19 -19.8258 0.99882E+00 -0.0005 26 CaCl+ 0.25284E-06 -6.5972 0.22284E-06 -6.6520 0.88134E+00 -0.0549 27 CaCl2,aq 0.19236E-10 -10.7159 0.19236E-10 -10.7159 0.10000E+01 0.0000 28 CaOH+ 0.24312E-03 -3.6142 0.21427E-03 -3.6690 0.88134E+00 -0.0549 30 HCl,aq 0.58683E-16 -16.2315 0.58683E-16 -16.2315 0.10000E+01 0.0000 35 FeCl+ 0.17320E-14 -14.7614 0.15265E-14 -14.8163 0.88134E+00 -0.0549 38 FeO,aq 0.18990E-07 -7.7215 0.18990E-07 -7.7215 0.10000E+01 0.0000 39 FeOH+ 0.40818E-08 -8.3891 0.35975E-08 -8.4440 0.88134E+00 -0.0549 40 HFeO2- 0.22280E-04 -4.6521 0.19628E-04 -4.7071 0.88098E+00 -0.0550 41 FeO+ 0.59606E-18 -18.2247 0.52533E-18 -18.2796 0.88134E+00 -0.0549 43 FeO2- 0.26762E-10 -10.5725 0.23577E-10 -10.6275 0.88098E+00 -0.0550 44 HFeO2,aq 0.14479E-12 -12.8393 0.14479E-12 -12.8393 0.10000E+01 0.0000 45 H2,aq 0.75618E-02 -2.1214 0.75528E-02 -2.1219 0.99882E+00 -0.0005 48 MgCl+ 0.10443E-10 -10.9812 0.92037E-11 -11.0360 0.88134E+00 -0.0549 49 MgOH+ 0.98986E-07 -7.0044 0.87240E-07 -7.0593 0.88134E+00 -0.0549 50 NaCl,aq 0.14518E-07 -7.8381 0.14518E-07 -7.8381 0.10000E+01 0.0000 51 NaOH,aq 0.18257E-05 -5.7386 0.18257E-05 -5.7386 0.10000E+01 0.0000 53 OH- 0.75311E-02 -2.1231 0.66337E-02 -2.1782 0.88085E+00 -0.0551 56 H2S,aq 0.19919E-09 -9.7007 0.19895E-09 -9.7013 0.99882E+00 -0.0005 Charge balance for all species = -.4509E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1736708E-11 -.9733554E-02 -.9807717E+01 0.0000 2 H2O 0.1000000E+01 0.5552365E+02 0.9999568E+06 0.0000 3 Cl- 0.2209590E-03 0.2212264E-03 0.7840645E+01 8.1026 4 SO4-- 0.3216701E-30 -.1903688E-02 -.1828132E+03 -7.0591 5 HCO3- 0.1800375E-24 0.1324915E-04 0.8081688E+00 -12.9862 6 HS- 0.1518456E-04 0.1918873E-02 0.6344078E+02 6.9397 7 H4SiO4 0.9810718E-09 0.1107710E-06 0.1064341E-01 -9.0083 8 Ca++ 0.3518908E-02 0.3762283E-02 0.1507368E+03 20.9785 9 Mg++ 0.1013465E-06 0.2003427E-06 0.4869181E-02 16.4373 10 Fe++ 0.1780815E-10 0.2230313E-04 0.1245166E+01 12.6822 11 Na+ 0.5081113E-03 0.5099543E-03 0.1172002E+02 8.4641 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2222538E+01 -.9601940E-02 -.2212936E+01 0.0000000E+00 2 H2O 0.5532614E+02 0.5477287E+02 0.5532727E+00 0.0000000E+00 3 Cl- 0.2182351E-03 0.2182351E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1882282E-02 -.1877947E-02 0.3760229E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1167188E-02 0.1892927E-02 -.3060115E-02 0.0000000E+00 7 H4SiO4 0.6466555E+00 0.1092732E-06 0.6466554E+00 0.0000000E+00 8 Ca++ 0.9482980E-02 0.3711410E-02 0.5771570E-02 0.0000000E+00 9 Mg++ 0.1007466E+01 0.1976337E-06 0.1007466E+01 0.0000000E+00 10 Fe++ 0.9548236E-01 0.2200155E-04 0.9546036E-01 0.0000000E+00 11 Na+ 0.5030588E-03 0.5030588E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-15 Mass of aqueous solution: 0.986792E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 88.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1924E-02 -2.716 0.9777 -0.010 0.9757 0.2540 brucite 0.9770E-01 -1.010 5.699 0.756 5.688 2.407 greenalite 0.1719E-01 -1.765 6.389 0.805 6.376 2.059 lizardite 0.3033 -0.518 84.03 1.924 83.87 32.28 magnetite 0.1312E-01 -1.882 3.037 0.482 3.031 0.5840 troilite-low 0.7001E-03 -3.155 0.6154E-01 -1.211 0.6142E-01 0.1273E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5364E-01 0.5364E-01 1.0000 -1.271 lizardite 0.9464E+00 0.9464E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 100.198011 g Volume = 37.599941 cm3 Porosity: -3.2977% V(tot) - V(min): -.12003E+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: 88.4990000 g log = 1.9469 Original solution: 999.9993000 g Original solution / Rock added: 11.30 (Water/Rock Ratio), log = 1.0531 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.7125 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4239E-02 0.7528 0.3099E-01 0.4117E-01 CO2,gas 0.1447E-29 1.1286 0.1586E-28 0.1405E-28 CH4,gas 0.9672E-03 1.1788 0.1107E-01 0.9394E-02 H2,gas 0.9948E+00 1.0064 0.9724E+01 0.9662E+01 H2S,gas 0.1816E-09 0.9356 0.1650E-08 0.1763E-08 S2,gas 0.1154E-45 1.0000 0.1121E-44 0.1121E-44 CO,gas 0.4936E-32 1.0000 0.4794E-31 0.4794E-31 SO3,gas 0.6675E-79 1.0000 0.6483E-78 0.6483E-78 O2,gas 0.1585E-19 1.0000 0.1539E-18 0.1539E-18 SO2,gas 0.9053E-49 1.0000 0.8793E-48 0.8793E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 0.00000E+00 54 lizardite 31.34 31.34 0.00 0.000 0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.61 -29.80 -9.933 0.40655E+05 -28.800 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40324E+04 -1.956 4 H2,gas 9.42 9.41 -0.01 -0.007 0.16594E+02 0.988 5 H2S,gas -6.90 -16.69 -9.78 -4.891 0.13346E+05 -8.783 6 S2,gas -6.24 -52.19 -45.95 -7.069 0.62690E+05 -44.950 7 CO,gas 5.11 -27.21 -32.32 -9.944 0.44093E+05 -31.319 8 SO3,gas 24.88 -54.31 -79.19 -19.797 0.10804E+06 -78.188 9 O2,gas 66.26 -18.81 -85.07 -56.714 0.11606E+06 -84.071 10 SO2,gas 4.15 -44.91 -49.06 -13.082 0.66926E+05 -48.056 11 HCl,gas 7.30 -15.52 -22.83 -11.413 0.31142E+05 -22.827 25 chrysotile 32.29 31.30 -1.00 -0.083 0.13600E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15764E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31114E+04 36 hedenbergite 19.24 15.64 -3.60 -0.360 0.49068E+04 42 fayalite 19.91 16.36 -3.55 -0.508 0.48496E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65751E+04 49 hematite 18.00 15.96 -2.04 -0.248 0.27871E+04 50 iron 24.46 22.09 -2.37 -0.498 0.32288E+04 59 magnesioferrite 36.36 32.40 -3.97 -0.324 0.54121E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48952E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42131E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94225E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38026E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19935E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30045E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39447E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47651E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24911E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39175E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11626E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 88.4990000 g New total amount of reactant added: 89.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4201E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 89.4990000 Water: Moles liquid = 0.5475E+02 kg liquid = 0.9863E+00 Moles total = 0.5532E+02 kg total = 0.9967E+00 Activity = 0.9999 Stoichiometric ionic strength = .5078620E-02 Osmotic coef. = 0.9497 True ionic strength = .1131310E-01 Chg. balance for total moles = -.4201E-13 Max. difference allowed = 0.2191E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17360E-11 -11.7605 0.15364E-11 -11.8135 0.88503E+00 -0.0530 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22191E-03 -3.6538 0.19550E-03 -3.7089 0.88096E+00 -0.0550 4 SO4-- 0.31380E-30 -30.5033 0.20114E-30 -30.6965 0.64098E+00 -0.1932 5 HCO3- 0.17593E-24 -24.7547 0.15504E-24 -24.8095 0.88130E+00 -0.0549 6 HS- 0.15161E-04 -4.8193 0.13357E-04 -4.8743 0.88099E+00 -0.0550 7 H4SiO4 0.98091E-09 -9.0084 0.98091E-09 -9.0084 0.10000E+01 0.0000 8 Ca++ 0.35190E-02 -2.4536 0.22484E-02 -2.6481 0.63893E+00 -0.1945 9 Mg++ 0.10127E-06 -6.9945 0.64607E-07 -7.1897 0.63798E+00 -0.1952 10 Fe++ 0.17829E-10 -10.7489 0.11379E-10 -10.9439 0.63819E+00 -0.1950 11 Na+ 0.51210E-03 -3.2906 0.45104E-03 -3.3458 0.88076E+00 -0.0551 12 HSiO3- 0.10463E-06 -6.9803 0.92177E-07 -7.0354 0.88096E+00 -0.0550 13 Ca(HSiO3)+ 0.24012E-08 -8.6196 0.21163E-08 -8.6744 0.88132E+00 -0.0549 14 Mg(HSiO3)+ 0.12270E-12 -12.9112 0.10814E-12 -12.9660 0.88132E+00 -0.0549 15 NaHSiO3,aq 0.28099E-08 -8.5513 0.28099E-08 -8.5513 0.10000E+01 0.0000 16 CH4,aq 0.13251E-04 -4.8777 0.13236E-04 -4.8783 0.99882E+00 -0.0005 17 C2H6,aq 0.14870E-19 -19.8277 0.14853E-19 -19.8282 0.99882E+00 -0.0005 26 CaCl+ 0.25392E-06 -6.5953 0.22379E-06 -6.6502 0.88132E+00 -0.0549 27 CaCl2,aq 0.19401E-10 -10.7122 0.19401E-10 -10.7122 0.10000E+01 0.0000 28 CaOH+ 0.24322E-03 -3.6140 0.21435E-03 -3.6689 0.88132E+00 -0.0549 30 HCl,aq 0.58910E-16 -16.2298 0.58910E-16 -16.2298 0.10000E+01 0.0000 35 FeCl+ 0.17414E-14 -14.7591 0.15348E-14 -14.8140 0.88132E+00 -0.0549 38 FeO,aq 0.19027E-07 -7.7206 0.19027E-07 -7.7206 0.10000E+01 0.0000 39 FeOH+ 0.40882E-08 -8.3885 0.36030E-08 -8.4433 0.88132E+00 -0.0549 40 HFeO2- 0.22334E-04 -4.6510 0.19675E-04 -4.7061 0.88096E+00 -0.0550 41 FeO+ 0.59523E-18 -18.2253 0.52459E-18 -18.2802 0.88132E+00 -0.0549 43 FeO2- 0.26747E-10 -10.5727 0.23563E-10 -10.6278 0.88096E+00 -0.0550 44 HFeO2,aq 0.14465E-12 -12.8397 0.14465E-12 -12.8397 0.10000E+01 0.0000 45 H2,aq 0.76067E-02 -2.1188 0.75977E-02 -2.1193 0.99882E+00 -0.0005 48 MgCl+ 0.10479E-10 -10.9797 0.92353E-11 -11.0346 0.88132E+00 -0.0549 49 MgOH+ 0.98945E-07 -7.0046 0.87203E-07 -7.0595 0.88132E+00 -0.0549 50 NaCl,aq 0.14695E-07 -7.8328 0.14695E-07 -7.8328 0.10000E+01 0.0000 51 NaOH,aq 0.18408E-05 -5.7350 0.18408E-05 -5.7350 0.10000E+01 0.0000 53 OH- 0.75344E-02 -2.1229 0.66366E-02 -2.1781 0.88083E+00 -0.0551 56 H2S,aq 0.19879E-09 -9.7016 0.19856E-09 -9.7021 0.99882E+00 -0.0005 Charge balance for all species = -.4430E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1735996E-11 -.9748430E-02 -.9822703E+01 0.0000 2 H2O 0.1000000E+01 0.5552369E+02 0.9999574E+06 0.0000 3 Cl- 0.2219118E-03 0.2221805E-03 0.7874456E+01 8.1046 4 SO4-- 0.3138040E-30 -.1914922E-02 -.1838919E+03 -7.0695 5 HCO3- 0.1759258E-24 0.1325122E-04 0.8082949E+00 -12.9961 6 HS- 0.1516136E-04 0.1930084E-02 0.6381140E+02 6.9392 7 H4SiO4 0.9809137E-09 0.1108241E-06 0.1064851E-01 -9.0084 8 Ca++ 0.3519037E-02 0.3762512E-02 0.1507459E+03 20.9789 9 Mg++ 0.1012674E-06 0.2002233E-06 0.4866278E-02 16.4373 10 Fe++ 0.1782943E-10 0.2235722E-04 0.1248186E+01 12.6831 11 Na+ 0.5121050E-03 0.5139633E-03 0.1181215E+02 8.4677 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2247652E+01 -.9615113E-02 -.2238036E+01 0.0000000E+00 2 H2O 0.5532409E+02 0.5476436E+02 0.5597310E+00 0.0000000E+00 3 Cl- 0.2191420E-03 0.2191420E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1903263E-02 -.1888734E-02 0.3791997E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1180377E-02 0.1903688E-02 -.3084065E-02 0.0000000E+00 7 H4SiO4 0.6539624E+00 0.1093085E-06 0.6539623E+00 0.0000000E+00 8 Ca++ 0.9589970E-02 0.3711056E-02 0.5878914E-02 0.0000000E+00 9 Mg++ 0.1018850E+01 0.1974851E-06 0.1018850E+01 0.0000000E+00 10 Fe++ 0.9656127E-01 0.2205147E-04 0.9653922E-01 0.0000000E+00 11 Na+ 0.5069345E-03 0.5069345E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.4163E-15 Mass of aqueous solution: 0.986638E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 89.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1960E-02 -2.708 0.9958 -0.002 0.9827 0.2587 brucite 0.9901E-01 -1.004 5.775 0.762 5.699 2.439 greenalite 0.1743E-01 -1.759 6.479 0.811 6.393 2.088 lizardite 0.3066 -0.513 84.96 1.929 83.85 32.64 magnetite 0.1321E-01 -1.879 3.058 0.485 3.017 0.5880 troilite-low 0.7079E-03 -3.150 0.6223E-01 -1.206 0.6141E-01 0.1287E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5379E-01 0.5379E-01 1.0000 -1.269 lizardite 0.9462E+00 0.9462E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 101.334853 g Volume = 38.027594 cm3 Porosity: -3.3370% V(tot) - V(min): -.12280E+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: 89.4990000 g log = 1.9518 Original solution: 999.9993000 g Original solution / Rock added: 11.17 (Water/Rock Ratio), log = 1.0482 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.7696 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4222E-02 0.7514 0.3099E-01 0.4124E-01 CO2,gas 0.1403E-29 1.1299 0.1549E-28 0.1371E-28 CH4,gas 0.9605E-03 1.1803 0.1108E-01 0.9384E-02 H2,gas 0.9948E+00 1.0064 0.9782E+01 0.9719E+01 H2S,gas 0.1802E-09 0.9352 0.1646E-08 0.1761E-08 S2,gas 0.1129E-45 1.0000 0.1103E-44 0.1103E-44 CO,gas 0.4822E-32 1.0000 0.4711E-31 0.4711E-31 SO3,gas 0.6467E-79 1.0000 0.6318E-78 0.6318E-78 O2,gas 0.1557E-19 1.0000 0.1521E-18 0.1521E-18 SO2,gas 0.8824E-49 1.0000 0.8621E-48 0.8621E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.48469E-11 54 lizardite 31.34 31.34 0.00 0.000 0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.96938E-11 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.62 -29.81 -9.937 0.40669E+05 -28.810 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40323E+04 -1.956 4 H2,gas 9.42 9.41 -0.01 -0.005 0.13083E+02 0.990 5 H2S,gas -6.90 -16.69 -9.78 -4.892 0.13347E+05 -8.783 6 S2,gas -6.24 -52.19 -45.96 -7.070 0.62699E+05 -44.957 7 CO,gas 5.11 -27.21 -32.33 -9.947 0.44103E+05 -31.327 8 SO3,gas 24.88 -54.32 -79.20 -19.800 0.10805E+06 -78.199 9 O2,gas 66.26 -18.82 -85.08 -56.717 0.11607E+06 -84.076 10 SO2,gas 4.15 -44.91 -49.06 -13.084 0.66938E+05 -48.064 11 HCl,gas 7.30 -15.52 -22.83 -11.413 0.31140E+05 -22.825 25 chrysotile 32.29 31.29 -1.00 -0.083 0.13602E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15768E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31111E+04 36 hedenbergite 19.24 15.65 -3.60 -0.360 0.49053E+04 42 fayalite 19.91 16.36 -3.55 -0.508 0.48474E+04 44 forsterite 28.69 23.87 -4.82 -0.688 0.65752E+04 49 hematite 18.00 15.96 -2.04 -0.248 0.27882E+04 50 iron 24.46 22.09 -2.36 -0.498 0.32241E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54133E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48949E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42120E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94284E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38022E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19932E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30041E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39452E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47644E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24907E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39172E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11614E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 89.4990000 g New total amount of reactant added: 90.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4243E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 90.4990000 Water: Moles liquid = 0.5474E+02 kg liquid = 0.9862E+00 Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999 Stoichiometric ionic strength = .5064934E-02 Osmotic coef. = 0.9498 True ionic strength = .1131753E-01 Chg. balance for total moles = -.4243E-13 Max. difference allowed = 0.2200E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17353E-11 -11.7606 0.15358E-11 -11.8137 0.88501E+00 -0.0531 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22286E-03 -3.6520 0.19633E-03 -3.7070 0.88094E+00 -0.0551 4 SO4-- 0.30625E-30 -30.5139 0.19628E-30 -30.7071 0.64093E+00 -0.1932 5 HCO3- 0.17197E-24 -24.7645 0.15155E-24 -24.8194 0.88128E+00 -0.0549 6 HS- 0.15139E-04 -4.8199 0.13337E-04 -4.8750 0.88097E+00 -0.0550 7 H4SiO4 0.98076E-09 -9.0084 0.98076E-09 -9.0084 0.10000E+01 0.0000 8 Ca++ 0.35191E-02 -2.4536 0.22483E-02 -2.6481 0.63889E+00 -0.1946 9 Mg++ 0.10119E-06 -6.9949 0.64552E-07 -7.1901 0.63793E+00 -0.1952 10 Fe++ 0.17850E-10 -10.7484 0.11391E-10 -10.9434 0.63814E+00 -0.1951 11 Na+ 0.51610E-03 -3.2873 0.45455E-03 -3.3424 0.88074E+00 -0.0552 12 HSiO3- 0.10466E-06 -6.9802 0.92201E-07 -7.0353 0.88094E+00 -0.0551 13 Ca(HSiO3)+ 0.24018E-08 -8.6195 0.21167E-08 -8.6743 0.88130E+00 -0.0549 14 Mg(HSiO3)+ 0.12263E-12 -12.9114 0.10807E-12 -12.9663 0.88130E+00 -0.0549 15 NaHSiO3,aq 0.28325E-08 -8.5478 0.28325E-08 -8.5478 0.10000E+01 0.0000 16 CH4,aq 0.13253E-04 -4.8777 0.13238E-04 -4.8782 0.99883E+00 -0.0005 17 C2H6,aq 0.14788E-19 -19.8301 0.14771E-19 -19.8306 0.99883E+00 -0.0005 26 CaCl+ 0.25500E-06 -6.5935 0.22473E-06 -6.6483 0.88130E+00 -0.0549 27 CaCl2,aq 0.19566E-10 -10.7085 0.19566E-10 -10.7085 0.10000E+01 0.0000 28 CaOH+ 0.24332E-03 -3.6138 0.21444E-03 -3.6687 0.88130E+00 -0.0549 30 HCl,aq 0.59137E-16 -16.2281 0.59137E-16 -16.2281 0.10000E+01 0.0000 35 FeCl+ 0.17508E-14 -14.7568 0.15430E-14 -14.8116 0.88130E+00 -0.0549 38 FeO,aq 0.19064E-07 -7.7198 0.19064E-07 -7.7198 0.10000E+01 0.0000 39 FeOH+ 0.40945E-08 -8.3878 0.36085E-08 -8.4427 0.88130E+00 -0.0549 40 HFeO2- 0.22387E-04 -4.6500 0.19722E-04 -4.7050 0.88094E+00 -0.0551 41 FeO+ 0.59441E-18 -18.2259 0.52385E-18 -18.2808 0.88130E+00 -0.0549 43 FeO2- 0.26733E-10 -10.5729 0.23550E-10 -10.6280 0.88094E+00 -0.0551 44 HFeO2,aq 0.14451E-12 -12.8401 0.14451E-12 -12.8401 0.10000E+01 0.0000 45 H2,aq 0.76512E-02 -2.1163 0.76422E-02 -2.1168 0.99883E+00 -0.0005 48 MgCl+ 0.10515E-10 -10.9782 0.92669E-11 -11.0331 0.88130E+00 -0.0549 49 MgOH+ 0.98905E-07 -7.0048 0.87166E-07 -7.0597 0.88130E+00 -0.0549 50 NaCl,aq 0.14873E-07 -7.8276 0.14873E-07 -7.8276 0.10000E+01 0.0000 51 NaOH,aq 0.18559E-05 -5.7314 0.18559E-05 -5.7314 0.10000E+01 0.0000 53 OH- 0.75378E-02 -2.1228 0.66394E-02 -2.1779 0.88081E+00 -0.0551 56 H2S,aq 0.19840E-09 -9.7024 0.19817E-09 -9.7030 0.99883E+00 -0.0005 Charge balance for all species = -.4536E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1735290E-11 -.9763161E-02 -.9837543E+01 0.0000 2 H2O 0.1000000E+01 0.5552374E+02 0.9999580E+06 0.0000 3 Cl- 0.2228649E-03 0.2231348E-03 0.7908278E+01 8.1067 4 SO4-- 0.3062493E-30 -.1926047E-02 -.1849602E+03 -7.0798 5 HCO3- 0.1719704E-24 0.1325329E-04 0.8084210E+00 -13.0058 6 HS- 0.1513859E-04 0.1941186E-02 0.6417843E+02 6.9387 7 H4SiO4 0.9807576E-09 0.1108770E-06 0.1065359E-01 -9.0084 8 Ca++ 0.3519149E-02 0.3762723E-02 0.1507543E+03 20.9792 9 Mg++ 0.1011892E-06 0.2001051E-06 0.4863405E-02 16.4373 10 Fe++ 0.1785033E-10 0.2241066E-04 0.1251169E+01 12.6839 11 Na+ 0.5161000E-03 0.5179736E-03 0.1190431E+02 8.4713 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2272765E+01 -.9628137E-02 -.2263137E+01 0.0000000E+00 2 H2O 0.5532204E+02 0.5475585E+02 0.5661905E+00 0.0000000E+00 3 Cl- 0.2200489E-03 0.2200489E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1924243E-02 -.1899410E-02 0.3823653E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1193565E-02 0.1914339E-02 -.3107905E-02 0.0000000E+00 7 H4SiO4 0.6612693E+00 0.1093436E-06 0.6612692E+00 0.0000000E+00 8 Ca++ 0.9696960E-02 0.3710685E-02 0.5986276E-02 0.0000000E+00 9 Mg++ 0.1030234E+01 0.1973377E-06 0.1030234E+01 0.0000000E+00 10 Fe++ 0.9764018E-01 0.2210072E-04 0.9761808E-01 0.0000000E+00 11 Na+ 0.5108101E-03 0.5108101E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: 0.1943E-15 Mass of aqueous solution: 0.986485E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 90.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.1995E-02 -2.700 1.014 0.006 0.9896 0.2635 brucite 0.1003 -0.999 5.852 0.767 5.711 2.471 greenalite 0.1767E-01 -1.753 6.569 0.817 6.410 2.117 lizardite 0.3100 -0.509 85.90 1.934 83.82 33.00 magnetite 0.1330E-01 -1.876 3.079 0.488 3.004 0.5921 troilite-low 0.7157E-03 -3.145 0.6292E-01 -1.201 0.6140E-01 0.1301E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5393E-01 0.5393E-01 1.0000 -1.268 lizardite 0.9461E+00 0.9461E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 102.471714 g Volume = 38.455267 cm3 Porosity: -3.3755% V(tot) - V(min): -.12557E+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: 90.4990000 g log = 1.9566 Original solution: 999.9993000 g Original solution / Rock added: 11.05 (Water/Rock Ratio), log = 1.0434 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.8262 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4205E-02 0.7501 0.3099E-01 0.4132E-01 CO2,gas 0.1361E-29 1.1312 0.1513E-28 0.1338E-28 CH4,gas 0.9540E-03 1.1817 0.1108E-01 0.9374E-02 H2,gas 0.9948E+00 1.0065 0.9839E+01 0.9776E+01 H2S,gas 0.1789E-09 0.9348 0.1643E-08 0.1758E-08 S2,gas 0.1105E-45 1.0000 0.1086E-44 0.1086E-44 CO,gas 0.4712E-32 1.0000 0.4630E-31 0.4630E-31 SO3,gas 0.6270E-79 1.0000 0.6161E-78 0.6161E-78 O2,gas 0.1530E-19 1.0000 0.1503E-18 0.1503E-18 SO2,gas 0.8604E-49 1.0000 0.8454E-48 0.8454E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 -0.48469E-11 46 greenalite 22.57 22.57 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.63 -29.82 -9.940 0.40683E+05 -28.820 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40322E+04 -1.956 4 H2,gas 9.42 9.41 -0.01 -0.004 0.96254E+01 0.993 5 H2S,gas -6.90 -16.69 -9.78 -4.892 0.13349E+05 -8.784 6 S2,gas -6.24 -52.20 -45.96 -7.071 0.62708E+05 -44.964 7 CO,gas 5.11 -27.22 -32.33 -9.949 0.44113E+05 -31.334 8 SO3,gas 24.88 -54.33 -79.21 -19.803 0.10807E+06 -78.210 9 O2,gas 66.26 -18.82 -85.08 -56.721 0.11607E+06 -84.081 10 SO2,gas 4.15 -44.92 -49.07 -13.086 0.66949E+05 -48.073 11 HCl,gas 7.30 -15.52 -22.82 -11.412 0.31138E+05 -22.823 25 chrysotile 32.29 31.29 -1.00 -0.083 0.13604E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15771E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31108E+04 36 hedenbergite 19.24 15.65 -3.59 -0.359 0.49039E+04 42 fayalite 19.91 16.36 -3.55 -0.507 0.48452E+04 44 forsterite 28.69 23.87 -4.82 -0.689 0.65753E+04 49 hematite 18.00 15.96 -2.04 -0.248 0.27894E+04 50 iron 24.46 22.10 -2.36 -0.497 0.32195E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54144E+04 62 monticellite 32.00 28.41 -3.59 -0.513 0.48945E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.772 0.42108E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94341E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38018E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19928E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30037E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39458E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47637E+04 102 portlandite 22.80 20.98 -1.83 -0.365 0.24902E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39169E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.213 0.11603E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 90.4990000 g New total amount of reactant added: 91.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4285E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 91.4990000 Water: Moles liquid = 0.5473E+02 kg liquid = 0.9860E+00 Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999 Stoichiometric ionic strength = .5051374E-02 Osmotic coef. = 0.9498 True ionic strength = .1132191E-01 Chg. balance for total moles = -.4285E-13 Max. difference allowed = 0.2210E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17346E-11 -11.7608 0.15351E-11 -11.8139 0.88500E+00 -0.0531 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22382E-03 -3.6501 0.19717E-03 -3.7052 0.88093E+00 -0.0551 4 SO4-- 0.29899E-30 -30.5243 0.19162E-30 -30.7176 0.64088E+00 -0.1932 5 HCO3- 0.16816E-24 -24.7743 0.14820E-24 -24.8292 0.88126E+00 -0.0549 6 HS- 0.15116E-04 -4.8206 0.13317E-04 -4.8756 0.88095E+00 -0.0550 7 H4SiO4 0.98060E-09 -9.0085 0.98060E-09 -9.0085 0.10000E+01 0.0000 8 Ca++ 0.35192E-02 -2.4536 0.22482E-02 -2.6482 0.63884E+00 -0.1946 9 Mg++ 0.10111E-06 -6.9952 0.64498E-07 -7.1905 0.63789E+00 -0.1953 10 Fe++ 0.17871E-10 -10.7479 0.11403E-10 -10.9430 0.63810E+00 -0.1951 11 Na+ 0.52010E-03 -3.2839 0.45806E-03 -3.3391 0.88073E+00 -0.0552 12 HSiO3- 0.10469E-06 -6.9801 0.92225E-07 -7.0351 0.88093E+00 -0.0551 13 Ca(HSiO3)+ 0.24024E-08 -8.6194 0.21172E-08 -8.6742 0.88129E+00 -0.0549 14 Mg(HSiO3)+ 0.12256E-12 -12.9116 0.10801E-12 -12.9665 0.88129E+00 -0.0549 15 NaHSiO3,aq 0.28552E-08 -8.5444 0.28552E-08 -8.5444 0.10000E+01 0.0000 16 CH4,aq 0.13255E-04 -4.8776 0.13240E-04 -4.8781 0.99883E+00 -0.0005 17 C2H6,aq 0.14708E-19 -19.8324 0.14691E-19 -19.8329 0.99883E+00 -0.0005 26 CaCl+ 0.25608E-06 -6.5916 0.22568E-06 -6.6465 0.88129E+00 -0.0549 27 CaCl2,aq 0.19733E-10 -10.7048 0.19733E-10 -10.7048 0.10000E+01 0.0000 28 CaOH+ 0.24341E-03 -3.6137 0.21452E-03 -3.6685 0.88129E+00 -0.0549 30 HCl,aq 0.59363E-16 -16.2265 0.59363E-16 -16.2265 0.10000E+01 0.0000 35 FeCl+ 0.17602E-14 -14.7544 0.15513E-14 -14.8093 0.88129E+00 -0.0549 38 FeO,aq 0.19101E-07 -7.7189 0.19101E-07 -7.7189 0.10000E+01 0.0000 39 FeOH+ 0.41007E-08 -8.3871 0.36139E-08 -8.4420 0.88129E+00 -0.0549 40 HFeO2- 0.22440E-04 -4.6490 0.19768E-04 -4.7040 0.88093E+00 -0.0551 41 FeO+ 0.59360E-18 -18.2265 0.52313E-18 -18.2814 0.88129E+00 -0.0549 43 FeO2- 0.26719E-10 -10.5732 0.23538E-10 -10.6282 0.88093E+00 -0.0551 44 HFeO2,aq 0.14437E-12 -12.8405 0.14437E-12 -12.8405 0.10000E+01 0.0000 45 H2,aq 0.76952E-02 -2.1138 0.76862E-02 -2.1143 0.99883E+00 -0.0005 48 MgCl+ 0.10551E-10 -10.9767 0.92986E-11 -11.0316 0.88129E+00 -0.0549 49 MgOH+ 0.98866E-07 -7.0050 0.87129E-07 -7.0598 0.88129E+00 -0.0549 50 NaCl,aq 0.15051E-07 -7.8224 0.15051E-07 -7.8224 0.10000E+01 0.0000 51 NaOH,aq 0.18711E-05 -5.7279 0.18711E-05 -5.7279 0.10000E+01 0.0000 53 OH- 0.75411E-02 -2.1226 0.66421E-02 -2.1777 0.88079E+00 -0.0551 56 H2S,aq 0.19802E-09 -9.7033 0.19779E-09 -9.7038 0.99883E+00 -0.0005 Charge balance for all species = -.4526E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1734593E-11 -.9777749E-02 -.9852240E+01 0.0000 2 H2O 0.1000000E+01 0.5552379E+02 0.9999585E+06 0.0000 3 Cl- 0.2238183E-03 0.2240895E-03 0.7942110E+01 8.1087 4 SO4-- 0.2989898E-30 -.1937064E-02 -.1860181E+03 -7.0898 5 HCO3- 0.1681635E-24 0.1325536E-04 0.8085471E+00 -13.0153 6 HS- 0.1511625E-04 0.1952181E-02 0.6454192E+02 6.9383 7 H4SiO4 0.9806036E-09 0.1109296E-06 0.1065864E-01 -9.0085 8 Ca++ 0.3519247E-02 0.3762917E-02 0.1507621E+03 20.9796 9 Mg++ 0.1011118E-06 0.1999882E-06 0.4860562E-02 16.4373 10 Fe++ 0.1787086E-10 0.2246345E-04 0.1254116E+01 12.6848 11 Na+ 0.5200962E-03 0.5219852E-03 0.1199651E+02 8.4748 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2297879E+01 -.9641016E-02 -.2288238E+01 0.0000000E+00 2 H2O 0.5531999E+02 0.5474734E+02 0.5726515E+00 0.0000000E+00 3 Cl- 0.2209558E-03 0.2209558E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1945224E-02 -.1909976E-02 0.3855201E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1206754E-02 0.1924881E-02 -.3131635E-02 0.0000000E+00 7 H4SiO4 0.6685762E+00 0.1093784E-06 0.6685761E+00 0.0000000E+00 8 Ca++ 0.9803950E-02 0.3710296E-02 0.6093654E-02 0.0000000E+00 9 Mg++ 0.1041618E+01 0.1971916E-06 0.1041618E+01 0.0000000E+00 10 Fe++ 0.9871909E-01 0.2214932E-04 0.9869694E-01 0.0000000E+00 11 Na+ 0.5146857E-03 0.5146857E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1388E-15 Mass of aqueous solution: 0.986331E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 91.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.2031E-02 -2.692 1.032 0.014 0.9963 0.2682 brucite 0.1016 -0.993 5.928 0.773 5.722 2.504 greenalite 0.1791E-01 -1.747 6.659 0.823 6.427 2.146 lizardite 0.3133 -0.504 86.83 1.939 83.80 33.36 magnetite 0.1339E-01 -1.873 3.100 0.491 2.992 0.5961 troilite-low 0.7236E-03 -3.141 0.6360E-01 -1.197 0.6139E-01 0.1316E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5408E-01 0.5408E-01 1.0000 -1.267 lizardite 0.9459E+00 0.9459E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 103.608593 g Volume = 38.882959 cm3 Porosity: -3.4132% V(tot) - V(min): -.12834E+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: 91.4990000 g log = 1.9614 Original solution: 999.9993000 g Original solution / Rock added: 10.93 (Water/Rock Ratio), log = 1.0386 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.8822 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4188E-02 0.7488 0.3099E-01 0.4139E-01 CO2,gas 0.1322E-29 1.1325 0.1479E-28 0.1306E-28 CH4,gas 0.9475E-03 1.1832 0.1108E-01 0.9364E-02 H2,gas 0.9949E+00 1.0065 0.9896E+01 0.9831E+01 H2S,gas 0.1776E-09 0.9345 0.1640E-08 0.1755E-08 S2,gas 0.1082E-45 1.0000 0.1070E-44 0.1070E-44 CO,gas 0.4606E-32 1.0000 0.4551E-31 0.4551E-31 SO3,gas 0.6081E-79 1.0000 0.6009E-78 0.6009E-78 O2,gas 0.1504E-19 1.0000 0.1486E-18 0.1486E-18 SO2,gas 0.8393E-49 1.0000 0.8294E-48 0.8294E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.14541E-10 54 lizardite 31.34 31.34 0.00 0.000 -0.48469E-11 56 magnetite 28.64 28.64 0.00 0.000 -0.19388E-10 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.64 -29.83 -9.943 0.40697E+05 -28.830 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40321E+04 -1.955 4 H2,gas 9.42 9.41 0.00 -0.003 0.62212E+01 0.995 5 H2S,gas -6.90 -16.69 -9.79 -4.893 0.13350E+05 -8.785 6 S2,gas -6.24 -52.21 -45.97 -7.072 0.62717E+05 -44.971 7 CO,gas 5.11 -27.23 -32.34 -9.951 0.44124E+05 -31.342 8 SO3,gas 24.88 -54.35 -79.22 -19.805 0.10808E+06 -78.221 9 O2,gas 66.26 -18.83 -85.09 -56.724 0.11608E+06 -84.086 10 SO2,gas 4.15 -44.93 -49.08 -13.088 0.66961E+05 -48.081 11 HCl,gas 7.30 -15.52 -22.82 -11.411 0.31135E+05 -22.822 25 chrysotile 32.29 31.29 -1.00 -0.083 0.13605E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15775E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31105E+04 36 hedenbergite 19.24 15.65 -3.59 -0.359 0.49024E+04 42 fayalite 19.91 16.36 -3.55 -0.507 0.48430E+04 44 forsterite 28.69 23.87 -4.82 -0.689 0.65753E+04 49 hematite 18.00 15.96 -2.05 -0.248 0.27905E+04 50 iron 24.46 22.10 -2.36 -0.496 0.32150E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54156E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48941E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.68 -3.09 -0.771 0.42097E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.254 0.94397E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38014E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19924E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30033E+04 94 akaganeite 10.87 7.98 -2.89 -0.625 0.39464E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47630E+04 102 portlandite 22.80 20.98 -1.82 -0.365 0.24897E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39166E+04 106 ferrous-oxide 13.53 12.68 -0.85 -0.212 0.11591E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 91.4990000 g New total amount of reactant added: 92.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4282E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 92.4990000 Water: Moles liquid = 0.5472E+02 kg liquid = 0.9859E+00 Moles total = 0.5532E+02 kg total = 0.9966E+00 Activity = 0.9999 Stoichiometric ionic strength = .5037937E-02 Osmotic coef. = 0.9499 True ionic strength = .1132625E-01 Chg. balance for total moles = -.4282E-13 Max. difference allowed = 0.2219E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17339E-11 -11.7610 0.15345E-11 -11.8140 0.88498E+00 -0.0531 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22477E-03 -3.6483 0.19800E-03 -3.7033 0.88091E+00 -0.0551 4 SO4-- 0.29201E-30 -30.5346 0.18713E-30 -30.7279 0.64084E+00 -0.1933 5 HCO3- 0.16450E-24 -24.7838 0.14496E-24 -24.8387 0.88125E+00 -0.0549 6 HS- 0.15094E-04 -4.8212 0.13297E-04 -4.8762 0.88094E+00 -0.0551 7 H4SiO4 0.98045E-09 -9.0086 0.98045E-09 -9.0086 0.10000E+01 0.0000 8 Ca++ 0.35193E-02 -2.4535 0.22481E-02 -2.6482 0.63879E+00 -0.1946 9 Mg++ 0.10104E-06 -6.9955 0.64444E-07 -7.1908 0.63784E+00 -0.1953 10 Fe++ 0.17891E-10 -10.7474 0.11415E-10 -10.9425 0.63805E+00 -0.1951 11 Na+ 0.52409E-03 -3.2806 0.46157E-03 -3.3358 0.88071E+00 -0.0552 12 HSiO3- 0.10472E-06 -6.9800 0.92249E-07 -7.0350 0.88091E+00 -0.0551 13 Ca(HSiO3)+ 0.24030E-08 -8.6193 0.21177E-08 -8.6741 0.88127E+00 -0.0549 14 Mg(HSiO3)+ 0.12249E-12 -12.9119 0.10795E-12 -12.9668 0.88127E+00 -0.0549 15 NaHSiO3,aq 0.28778E-08 -8.5409 0.28778E-08 -8.5409 0.10000E+01 0.0000 16 CH4,aq 0.13257E-04 -4.8775 0.13242E-04 -4.8780 0.99883E+00 -0.0005 17 C2H6,aq 0.14630E-19 -19.8348 0.14613E-19 -19.8353 0.99883E+00 -0.0005 26 CaCl+ 0.25716E-06 -6.5898 0.22663E-06 -6.6447 0.88127E+00 -0.0549 27 CaCl2,aq 0.19899E-10 -10.7012 0.19899E-10 -10.7012 0.10000E+01 0.0000 28 CaOH+ 0.24351E-03 -3.6135 0.21459E-03 -3.6684 0.88127E+00 -0.0549 30 HCl,aq 0.59590E-16 -16.2248 0.59590E-16 -16.2248 0.10000E+01 0.0000 35 FeCl+ 0.17696E-14 -14.7521 0.15595E-14 -14.8070 0.88127E+00 -0.0549 38 FeO,aq 0.19137E-07 -7.7181 0.19137E-07 -7.7181 0.10000E+01 0.0000 39 FeOH+ 0.41068E-08 -8.3865 0.36192E-08 -8.4414 0.88127E+00 -0.0549 40 HFeO2- 0.22492E-04 -4.6480 0.19814E-04 -4.7030 0.88091E+00 -0.0551 41 FeO+ 0.59281E-18 -18.2271 0.52242E-18 -18.2820 0.88127E+00 -0.0549 43 FeO2- 0.26706E-10 -10.5734 0.23525E-10 -10.6285 0.88091E+00 -0.0551 44 HFeO2,aq 0.14423E-12 -12.8409 0.14423E-12 -12.8409 0.10000E+01 0.0000 45 H2,aq 0.77389E-02 -2.1113 0.77298E-02 -2.1118 0.99883E+00 -0.0005 48 MgCl+ 0.10587E-10 -10.9752 0.93303E-11 -11.0301 0.88127E+00 -0.0549 49 MgOH+ 0.98827E-07 -7.0051 0.87093E-07 -7.0600 0.88127E+00 -0.0549 50 NaCl,aq 0.15231E-07 -7.8173 0.15231E-07 -7.8173 0.10000E+01 0.0000 51 NaOH,aq 0.18862E-05 -5.7244 0.18862E-05 -5.7244 0.10000E+01 0.0000 53 OH- 0.75444E-02 -2.1224 0.66449E-02 -2.1775 0.88078E+00 -0.0551 56 H2S,aq 0.19765E-09 -9.7041 0.19742E-09 -9.7046 0.99883E+00 -0.0005 Charge balance for all species = -.4668E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1733902E-11 -.9792197E-02 -.9866795E+01 0.0000 2 H2O 0.1000000E+01 0.5552384E+02 0.9999591E+06 0.0000 3 Cl- 0.2247720E-03 0.2250445E-03 0.7975953E+01 8.1107 4 SO4-- 0.2920104E-30 -.1947976E-02 -.1870660E+03 -7.0998 5 HCO3- 0.1644976E-24 0.1325744E-04 0.8086733E+00 -13.0247 6 HS- 0.1509431E-04 0.1963071E-02 0.6490195E+02 6.9378 7 H4SiO4 0.9804515E-09 0.1109820E-06 0.1066368E-01 -9.0086 8 Ca++ 0.3519329E-02 0.3763094E-02 0.1507691E+03 20.9799 9 Mg++ 0.1010352E-06 0.1998725E-06 0.4857749E-02 16.4373 10 Fe++ 0.1789103E-10 0.2251562E-04 0.1257028E+01 12.6856 11 Na+ 0.5240937E-03 0.5259980E-03 0.1208873E+02 8.4783 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2322993E+01 -.9653753E-02 -.2313339E+01 0.0000000E+00 2 H2O 0.5531794E+02 0.5473883E+02 0.5791137E+00 0.0000000E+00 3 Cl- 0.2218627E-03 0.2218627E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1966205E-02 -.1920435E-02 0.3886640E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1219943E-02 0.1935317E-02 -.3155259E-02 0.0000000E+00 7 H4SiO4 0.6758832E+00 0.1094130E-06 0.6758831E+00 0.0000000E+00 8 Ca++ 0.9910940E-02 0.3709891E-02 0.6201050E-02 0.0000000E+00 9 Mg++ 0.1053002E+01 0.1970467E-06 0.1053002E+01 0.0000000E+00 10 Fe++ 0.9979800E-01 0.2219729E-04 0.9977580E-01 0.0000000E+00 11 Na+ 0.5185613E-03 0.5185613E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.1943E-15 Mass of aqueous solution: 0.986177E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 92.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.2067E-02 -2.685 1.050 0.021 1.003 0.2729 brucite 0.1030 -0.987 6.005 0.779 5.733 2.536 greenalite 0.1816E-01 -1.741 6.750 0.829 6.444 2.175 lizardite 0.3167 -0.499 87.76 1.943 83.78 33.71 magnetite 0.1348E-01 -1.870 3.121 0.494 2.979 0.6001 troilite-low 0.7314E-03 -3.136 0.6429E-01 -1.192 0.6138E-01 0.1330E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5423E-01 0.5423E-01 1.0000 -1.266 lizardite 0.9458E+00 0.9458E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 104.745489 g Volume = 39.310669 cm3 Porosity: -3.4502% V(tot) - V(min): -.13111E+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: 92.4990000 g log = 1.9661 Original solution: 999.9993000 g Original solution / Rock added: 10.81 (Water/Rock Ratio), log = 1.0339 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.9377 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4172E-02 0.7475 0.3099E-01 0.4146E-01 CO2,gas 0.1284E-29 1.1337 0.1446E-28 0.1276E-28 CH4,gas 0.9413E-03 1.1846 0.1108E-01 0.9354E-02 H2,gas 0.9949E+00 1.0066 0.9952E+01 0.9887E+01 H2S,gas 0.1763E-09 0.9341 0.1637E-08 0.1752E-08 S2,gas 0.1060E-45 1.0000 0.1054E-44 0.1054E-44 CO,gas 0.4503E-32 1.0000 0.4475E-31 0.4475E-31 SO3,gas 0.5900E-79 1.0000 0.5864E-78 0.5864E-78 O2,gas 0.1479E-19 1.0000 0.1470E-18 0.1470E-18 SO2,gas 0.8190E-49 1.0000 0.8139E-48 0.8139E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 -0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 0.00000E+00 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 -1.509 2 CO2,gas -6.81 -36.65 -29.84 -9.947 0.40710E+05 -28.840 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40320E+04 -1.955 4 H2,gas 9.42 9.42 0.00 -0.001 0.28688E+01 0.998 5 H2S,gas -6.90 -16.69 -9.79 -4.893 0.13351E+05 -8.786 6 S2,gas -6.24 -52.21 -45.98 -7.073 0.62726E+05 -44.977 7 CO,gas 5.11 -27.24 -32.35 -9.954 0.44133E+05 -31.349 8 SO3,gas 24.88 -54.36 -79.23 -19.808 0.10809E+06 -78.232 9 O2,gas 66.26 -18.83 -85.09 -56.727 0.11609E+06 -84.091 10 SO2,gas 4.15 -44.94 -49.09 -13.091 0.66972E+05 -48.089 11 HCl,gas 7.30 -15.52 -22.82 -11.410 0.31133E+05 -22.820 25 chrysotile 32.29 31.29 -1.00 -0.083 0.13607E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15779E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31102E+04 36 hedenbergite 19.24 15.65 -3.59 -0.359 0.49010E+04 42 fayalite 19.91 16.36 -3.55 -0.507 0.48408E+04 44 forsterite 28.69 23.87 -4.82 -0.689 0.65754E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27916E+04 50 iron 24.46 22.10 -2.35 -0.495 0.32105E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54167E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48937E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42086E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94453E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38011E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19920E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30030E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39469E+04 101 jennite 29.46 25.96 -3.49 -0.450 0.47623E+04 102 portlandite 22.80 20.98 -1.82 -0.365 0.24893E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39163E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11580E+04 Calculations done for 25.0000 Deg. C; 10.0000 bar Next reactant titration increment of: 1.0000000 g Current total amount of reactant added: 92.4990000 g New total amount of reactant added: 93.4990000 g Solids and gases carried Charge balance check after fractionation or titration: TBAL = -.4235E-13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of loops used = 12 Loop limit = 400 Temperature = 25.00 C Pressure = 10.00 bar Mixer fraction = 93.4990000 Water: Moles liquid = 0.5471E+02 kg liquid = 0.9857E+00 Moles total = 0.5532E+02 kg total = 0.9965E+00 Activity = 0.9999 Stoichiometric ionic strength = .5024624E-02 Osmotic coef. = 0.9499 True ionic strength = .1133055E-01 Chg. balance for total moles = -.4235E-13 Max. difference allowed = 0.2228E-07 Log Log Log Species(n) Molality Molality Activity Activity Gamma Gamma 1 H+ 0.17332E-11 -11.7611 0.15338E-11 -11.8142 0.88497E+00 -0.0531 2 H2O 0.99986E+00 -0.0001 0.99986E+00 -0.0001 3 Cl- 0.22573E-03 -3.6464 0.19884E-03 -3.7015 0.88089E+00 -0.0551 4 SO4-- 0.28530E-30 -30.5447 0.18282E-30 -30.7380 0.64079E+00 -0.1933 5 HCO3- 0.16097E-24 -24.7933 0.14185E-24 -24.8482 0.88123E+00 -0.0549 6 HS- 0.15073E-04 -4.8218 0.13278E-04 -4.8769 0.88092E+00 -0.0551 7 H4SiO4 0.98030E-09 -9.0086 0.98030E-09 -9.0086 0.10000E+01 0.0000 8 Ca++ 0.35194E-02 -2.4535 0.22480E-02 -2.6482 0.63875E+00 -0.1947 9 Mg++ 0.10096E-06 -6.9959 0.64391E-07 -7.1912 0.63779E+00 -0.1953 10 Fe++ 0.17911E-10 -10.7469 0.11427E-10 -10.9421 0.63801E+00 -0.1952 11 Na+ 0.52809E-03 -3.2773 0.46509E-03 -3.3325 0.88069E+00 -0.0552 12 HSiO3- 0.10475E-06 -6.9798 0.92273E-07 -7.0349 0.88089E+00 -0.0551 13 Ca(HSiO3)+ 0.24035E-08 -8.6192 0.21181E-08 -8.6741 0.88125E+00 -0.0549 14 Mg(HSiO3)+ 0.12243E-12 -12.9121 0.10789E-12 -12.9670 0.88125E+00 -0.0549 15 NaHSiO3,aq 0.29004E-08 -8.5375 0.29004E-08 -8.5375 0.10000E+01 0.0000 16 CH4,aq 0.13260E-04 -4.8775 0.13244E-04 -4.8780 0.99884E+00 -0.0005 17 C2H6,aq 0.14553E-19 -19.8370 0.14536E-19 -19.8375 0.99884E+00 -0.0005 26 CaCl+ 0.25824E-06 -6.5880 0.22757E-06 -6.6429 0.88125E+00 -0.0549 27 CaCl2,aq 0.20067E-10 -10.6975 0.20067E-10 -10.6975 0.10000E+01 0.0000 28 CaOH+ 0.24360E-03 -3.6133 0.21467E-03 -3.6682 0.88125E+00 -0.0549 30 HCl,aq 0.59818E-16 -16.2232 0.59818E-16 -16.2232 0.10000E+01 0.0000 35 FeCl+ 0.17789E-14 -14.7498 0.15677E-14 -14.8047 0.88125E+00 -0.0549 38 FeO,aq 0.19173E-07 -7.7173 0.19173E-07 -7.7173 0.10000E+01 0.0000 39 FeOH+ 0.41129E-08 -8.3859 0.36245E-08 -8.4408 0.88125E+00 -0.0549 40 HFeO2- 0.22544E-04 -4.6470 0.19859E-04 -4.7020 0.88089E+00 -0.0551 41 FeO+ 0.59202E-18 -18.2277 0.52172E-18 -18.2826 0.88125E+00 -0.0549 43 FeO2- 0.26692E-10 -10.5736 0.23513E-10 -10.6287 0.88089E+00 -0.0551 44 HFeO2,aq 0.14410E-12 -12.8413 0.14410E-12 -12.8413 0.10000E+01 0.0000 45 H2,aq 0.77821E-02 -2.1089 0.77730E-02 -2.1094 0.99884E+00 -0.0005 48 MgCl+ 0.10623E-10 -10.9737 0.93620E-11 -11.0286 0.88125E+00 -0.0549 49 MgOH+ 0.98788E-07 -7.0053 0.87057E-07 -7.0602 0.88125E+00 -0.0549 50 NaCl,aq 0.15412E-07 -7.8121 0.15412E-07 -7.8121 0.10000E+01 0.0000 51 NaOH,aq 0.19013E-05 -5.7209 0.19013E-05 -5.7209 0.10000E+01 0.0000 53 OH- 0.75476E-02 -2.1222 0.66476E-02 -2.1773 0.88076E+00 -0.0551 56 H2S,aq 0.19728E-09 -9.7049 0.19705E-09 -9.7054 0.99884E+00 -0.0005 Charge balance for all species = -.4518E-13 Component Molality Aq.molality ppm log[A(N)/A(H+)**Z] (total) 1 H+ 0.1733218E-11 -.9806508E-02 -.9881212E+01 0.0000 2 H2O 0.1000000E+01 0.5552388E+02 0.9999597E+06 0.0000 3 Cl- 0.2257260E-03 0.2259997E-03 0.8009807E+01 8.1127 4 SO4-- 0.2852967E-30 -.1958785E-02 -.1881038E+03 -7.1095 5 HCO3- 0.1609659E-24 0.1325951E-04 0.8087996E+00 -13.0340 6 HS- 0.1507277E-04 0.1973857E-02 0.6525855E+02 6.9373 7 H4SiO4 0.9803013E-09 0.1110342E-06 0.1066869E-01 -9.0086 8 Ca++ 0.3519396E-02 0.3763255E-02 0.1507755E+03 20.9802 9 Mg++ 0.1009594E-06 0.1997580E-06 0.4854964E-02 16.4373 10 Fe++ 0.1791083E-10 0.2256717E-04 0.1259906E+01 12.6864 11 Na+ 0.5280924E-03 0.5300121E-03 0.1218098E+02 8.4818 Component Tot moles Aq. moles Solid moles Gas moles 1 H+ -.2348107E+01 -.9666349E-02 -.2338441E+01 0.0000000E+00 2 H2O 0.5531589E+02 0.5473031E+02 0.5855773E+00 0.0000000E+00 3 Cl- 0.2227696E-03 0.2227696E-03 0.0000000E+00 0.0000000E+00 4 SO4-- 0.1987186E-02 -.1930789E-02 0.3917975E-02 0.0000000E+00 5 HCO3- 0.1307000E-04 0.1307000E-04 0.0000000E+00 0.0000000E+00 6 HS- -.1233131E-02 0.1945646E-02 -.3178778E-02 0.0000000E+00 7 H4SiO4 0.6831901E+00 0.1094473E-06 0.6831900E+00 0.0000000E+00 8 Ca++ 0.1001793E-01 0.3709469E-02 0.6308462E-02 0.0000000E+00 9 Mg++ 0.1064386E+01 0.1969030E-06 0.1064386E+01 0.0000000E+00 10 Fe++ 0.1008769E+00 0.2224464E-04 0.1008547E+00 0.0000000E+00 11 Na+ 0.5224369E-03 0.5224369E-03 0.0000000E+00 0.0000000E+00 Chg. balance for solid moles: -.2776E-16 Mass of aqueous solution: 0.986023E+03 g Temperature = 25.00 C Pressure = 10.00 bar Mixer frac. = 93.4990000 Log Log Vol Gas or mineral Moles Moles Grams Grams Wt.% (cm3) andradite 0.2103E-02 -2.677 1.069 0.029 1.009 0.2776 brucite 0.1043 -0.982 6.082 0.784 5.744 2.568 greenalite 0.1840E-01 -1.735 6.840 0.835 6.460 2.204 lizardite 0.3200 -0.495 88.69 1.948 83.76 34.07 magnetite 0.1357E-01 -1.867 3.141 0.497 2.967 0.6041 troilite-low 0.7392E-03 -3.131 0.6498E-01 -1.187 0.6137E-01 0.1344E-01 Partial press. Fugacity coef Log fugacity Gas or Mineral Mole fraction or activity Activity coef Log activity andradite 0.1000E+01 0.1000E+01 1.0000 0.000 brucite 0.1000E+01 0.1000E+01 1.0000 0.000 greenalite 0.5437E-01 0.5437E-01 1.0000 -1.265 lizardite 0.9456E+00 0.9456E+00 1.0000 -0.024 magnetite 0.1000E+01 0.1000E+01 1.0000 0.000 troilite-low 0.1000E+01 0.1000E+01 1.0000 0.000 Solid products produced: Mass = 105.882403 g Volume = 39.738398 cm3 Porosity: -3.4865% V(tot) - V(min): -.13388E+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: 93.4990000 g log = 1.9708 Original solution: 999.9993000 g Original solution / Rock added: 10.70 (Water/Rock Ratio), log = 1.0292 Gas composition at saturation ( 2 iterations) ------------------------------------------------- Temperature: 25.0000 deg.C Sat. pressure: 9.9927 bar Gas Mole fraction phi Fugacity Partial P(bar) H2O,gas 0.4156E-02 0.7462 0.3099E-01 0.4153E-01 CO2,gas 0.1247E-29 1.1350 0.1415E-28 0.1246E-28 CH4,gas 0.9351E-03 1.1860 0.1108E-01 0.9344E-02 H2,gas 0.9949E+00 1.0066 0.1001E+02 0.9942E+01 H2S,gas 0.1751E-09 0.9338 0.1634E-08 0.1750E-08 S2,gas 0.1039E-45 1.0000 0.1038E-44 0.1038E-44 CO,gas 0.4405E-32 1.0000 0.4402E-31 0.4402E-31 SO3,gas 0.5728E-79 1.0000 0.5724E-78 0.5724E-78 O2,gas 0.1454E-19 1.0000 0.1453E-18 0.1453E-18 SO2,gas 0.7995E-49 1.0000 0.7989E-48 0.7989E-48 NON-Ideal mixing with H2O, CO2, CH4 Gases ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following gases and minerals are presently in matrix or were just added Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 17 andradite 51.87 51.87 0.00 0.000 0.96938E-11 23 brucite 16.44 16.44 0.00 0.000 0.00000E+00 46 greenalite 22.57 22.57 0.00 0.000 -0.96938E-11 54 lizardite 31.34 31.34 0.00 0.000 -0.96938E-11 56 magnetite 28.64 28.64 0.00 0.000 0.00000E+00 88 troilite-low -4.00 -4.00 0.00 0.000 -0.24235E-11 4 H2,gas 9.42 9.42 0.00 0.000 -0.43309E+00 1 H2O,gas 2.51 0.00 -2.51 -2.509 0.34227E+04 2 CO2,gas -6.81 -36.66 -29.85 -9.950 0.40723E+05 3 CH4,gas 3.97 1.01 -2.96 -0.739 0.40320E+04 5 H2S,gas -6.90 -16.69 -9.79 -4.893 0.13352E+05 6 S2,gas -6.24 -52.22 -45.98 -7.074 0.62735E+05 7 CO,gas 5.11 -27.24 -32.36 -9.956 0.44143E+05 8 SO3,gas 24.88 -54.37 -79.24 -19.811 0.10811E+06 10 SO2,gas 4.15 -44.95 -49.10 -13.093 0.66983E+05 11 HCl,gas 7.30 -15.52 -22.82 -11.409 0.31131E+05 The following gases and minerals are presently EXCLUDED from matrix (Gases and minerals with log(Q/K) less than -5 are not listed below) Gas or Mineral Log K Log Q Log(Q/K) Log(Q/K)/S Affinity Log Fugacity 9 O2,gas 66.26 -18.84 -85.10 -56.730 0.11609E+06 -84.096 25 chrysotile 32.29 31.29 -1.00 -0.083 0.13609E+04 27 chlorite-Al-free 63.75 62.59 -1.16 -0.048 0.15782E+04 35 diopside 21.68 19.40 -2.28 -0.228 0.31099E+04 36 hedenbergite 19.24 15.65 -3.59 -0.359 0.48997E+04 42 fayalite 19.91 16.36 -3.55 -0.507 0.48387E+04 44 forsterite 28.69 23.87 -4.82 -0.689 0.65755E+04 49 hematite 18.00 15.95 -2.05 -0.248 0.27927E+04 50 iron 24.46 22.11 -2.35 -0.495 0.32061E+04 59 magnesioferrite 36.36 32.39 -3.97 -0.324 0.54178E+04 62 monticellite 32.00 28.41 -3.59 -0.512 0.48934E+04 63 periclase 21.39 16.44 -4.95 -1.237 0.67521E+04 64 periclase-Fe 15.77 12.69 -3.08 -0.771 0.42075E+04 70 pyrrhotite -3.74 -4.00 -0.26 -0.087 0.35608E+03 71 pyrrhotiteFe0.875 -6.07 -6.76 -0.69 -0.255 0.94507E+03 91 walstromite 14.76 11.97 -2.79 -0.557 0.38007E+04 92 wollastonite 13.43 11.97 -1.46 -0.292 0.19917E+04 93 pseudo-wollastonite 14.17 11.97 -2.20 -0.440 0.30026E+04 94 akaganeite 10.87 7.98 -2.89 -0.626 0.39475E+04 101 jennite 29.46 25.97 -3.49 -0.450 0.47616E+04 102 portlandite 22.80 20.98 -1.82 -0.365 0.24888E+04 103 tobermorite 11.34 8.47 -2.87 -0.783 0.39160E+04 106 ferrous-oxide 13.53 12.69 -0.85 -0.212 0.11569E+04 ******** WARNING ******** Computational singularity, IV(N) = 0.0