Input file: H:\ntc\03\Tuesday\dedol.pqi Output file: H:\ntc\03\Tuesday\dedol.pqo Database file: C:\Program Files\USGS\Phreeqc Interactive 2.6\phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ DATABASE C:\Program Files\USGS\Phreeqc Interactive 2.6\phreeqc.dat SOLUTION 1 Pure Water EQUILIBRIUM_PHASES 1 Calcite Dolomite CO2(g) -2.0 SAVE solution 2 END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. Pure Water -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 Activity of water = 1.000 Ionic strength = 1.001e-007 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.082e-010 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 Total H = 1.110124e+002 Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 H(0) 1.416e-025 H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT H2(g) -22.00 -22.00 0.00 H2 H2O(g) -1.51 0.00 1.51 H2O O2(g) -39.12 44.00 83.12 O2 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Pure Water Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001-3.083e-004 CO2(g) -2.00 -20.15 -18.15 1.000e+001 9.998e+000-2.339e-003 Dolomite 0.00 -17.09 -17.09 1.000e+001 9.999e+000-8.522e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.352e-003 4.352e-003 Ca 1.161e-003 1.161e-003 Mg 8.522e-004 8.522e-004 ----------------------------Description of solution---------------------------- pH = 7.380 Charge balance pe = -1.738 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 5.883e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 4.026e-003 Total CO2 (mol/kg) = 4.352e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+002 Total O = 5.551693e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 2.607e-007 2.400e-007 -6.584 -6.620 -0.036 H+ 4.488e-008 4.170e-008 -7.348 -7.380 -0.032 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 6.076e-025 CH4 6.076e-025 6.084e-025 -24.216 -24.216 0.001 C(4) 4.352e-003 HCO3- 3.930e-003 3.631e-003 -2.406 -2.440 -0.034 CO2 3.400e-004 3.405e-004 -3.469 -3.468 0.001 CaHCO3+ 4.068e-005 3.758e-005 -4.391 -4.425 -0.034 MgHCO3+ 2.770e-005 2.553e-005 -4.558 -4.593 -0.035 CO3-2 5.604e-006 4.083e-006 -5.251 -5.389 -0.138 CaCO3 5.557e-006 5.565e-006 -5.255 -5.255 0.001 MgCO3 2.338e-006 2.341e-006 -5.631 -5.631 0.001 Ca 1.161e-003 Ca+2 1.114e-003 8.113e-004 -2.953 -3.091 -0.138 CaHCO3+ 4.068e-005 3.758e-005 -4.391 -4.425 -0.034 CaCO3 5.557e-006 5.565e-006 -5.255 -5.255 0.001 CaOH+ 3.502e-009 3.228e-009 -8.456 -8.491 -0.035 H(0) 7.343e-015 H2 3.672e-015 3.677e-015 -14.435 -14.435 0.001 Mg 8.522e-004 Mg+2 8.221e-004 6.010e-004 -3.085 -3.221 -0.136 MgHCO3+ 2.770e-005 2.553e-005 -4.558 -4.593 -0.035 MgCO3 2.338e-006 2.341e-006 -5.631 -5.631 0.001 MgOH+ 5.676e-008 5.232e-008 -7.246 -7.281 -0.035 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.512 -63.511 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -21.36 -65.29 -43.93 CH4 CO2(g) -2.00 -20.15 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 H2(g) -11.28 -11.28 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -60.55 22.57 83.12 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ USE solution 2 REACTION Anhydrite 1.0 .050 in 5 steps EQUILIBRIUM_PHASES 1 Anhydrite 0 0 Calcite 0 10 Dolomite 0 10 SAVE solution 3 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Solution after simulation 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 1.000e-002 moles of the following reaction have been added: Relative Reactant moles Anhydrite 1.00 Relative Element moles Ca 1.00 O 4.00 S 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Anhydrite -0.69 -5.05 -4.36 0.000e+000 0.000e+000 Calcite 0.00 -8.48 -8.48 1.000e+001 1.001e+001 8.747e-003 Dolomite 0.00 -17.09 -17.09 1.000e+001 9.996e+000-4.232e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.068e-003 4.068e-003 Ca 6.646e-003 6.645e-003 Mg 5.084e-003 5.084e-003 S 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 7.001 Charge balance pe = -1.224 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.165e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.459e-003 Total CO2 (mol/kg) = 4.068e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 Total H = 1.110124e+002 Total O = 5.555608e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.192e-007 1.003e-007 -6.924 -6.999 -0.075 H+ 1.144e-007 9.979e-008 -6.942 -7.001 -0.059 H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 C(-4) 9.332e-026 CH4 9.332e-026 9.400e-026 -25.030 -25.027 0.003 C(4) 4.068e-003 HCO3- 3.261e-003 2.782e-003 -2.487 -2.556 -0.069 CO2 6.200e-004 6.245e-004 -3.208 -3.204 0.003 CaHCO3+ 1.054e-004 8.993e-005 -3.977 -4.046 -0.069 MgHCO3+ 7.212e-005 6.109e-005 -4.142 -4.214 -0.072 CaCO3 5.524e-006 5.565e-006 -5.258 -5.255 0.003 CO3-2 2.466e-006 1.308e-006 -5.608 -5.884 -0.276 MgCO3 2.324e-006 2.341e-006 -5.634 -5.631 0.003 Ca 6.646e-003 Ca+2 4.775e-003 2.533e-003 -2.321 -2.596 -0.275 CaSO4 1.760e-003 1.773e-003 -2.755 -2.751 0.003 CaHCO3+ 1.054e-004 8.993e-005 -3.977 -4.046 -0.069 CaCO3 5.524e-006 5.565e-006 -5.258 -5.255 0.003 CaOH+ 4.972e-009 4.212e-009 -8.303 -8.376 -0.072 CaHSO4+ 1.223e-009 1.036e-009 -8.912 -8.985 -0.072 H(0) 3.932e-015 H2 1.966e-015 1.980e-015 -14.706 -14.703 0.003 Mg 5.084e-003 Mg+2 3.478e-003 1.877e-003 -2.459 -2.727 -0.268 MgSO4 1.531e-003 1.543e-003 -2.815 -2.812 0.003 MgHCO3+ 7.212e-005 6.109e-005 -4.142 -4.214 -0.072 MgCO3 2.324e-006 2.341e-006 -5.634 -5.631 0.003 MgOH+ 8.057e-008 6.825e-008 -7.094 -7.166 -0.072 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -62.977 -62.974 0.003 S(-2) 1.970e-022 HS- 1.140e-022 9.586e-023 -21.943 -22.018 -0.075 H2S 8.303e-023 8.364e-023 -22.081 -22.078 0.003 S-2 2.213e-028 1.160e-028 -27.655 -27.935 -0.281 S(6) 1.000e-002 SO4-2 6.709e-003 3.507e-003 -2.173 -2.455 -0.282 CaSO4 1.760e-003 1.773e-003 -2.755 -2.751 0.003 MgSO4 1.531e-003 1.543e-003 -2.815 -2.812 0.003 HSO4- 4.016e-008 3.402e-008 -7.396 -7.468 -0.072 CaHSO4+ 1.223e-009 1.036e-009 -8.912 -8.985 -0.072 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.69 -5.05 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -22.17 -66.10 -43.93 CH4 CO2(g) -1.74 -19.89 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.47 -5.05 -4.58 CaSO4:2H2O H2(g) -11.55 -11.55 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -21.08 -62.67 -41.59 H2S O2(g) -60.01 23.11 83.12 O2 Sulfur -15.41 -51.12 -35.71 S Reaction step 2. Using solution 2. Solution after simulation 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 2.000e-002 moles of the following reaction have been added: Relative Reactant moles Anhydrite 1.00 Relative Element moles Ca 1.00 O 4.00 S 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Anhydrite -0.32 -4.68 -4.36 0.000e+000 0.000e+000 Calcite 0.00 -8.48 -8.48 1.000e+001 1.002e+001 1.751e-002 Dolomite 0.00 -17.09 -17.09 1.000e+001 9.991e+000-8.566e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.971e-003 3.971e-003 Ca 1.221e-002 1.221e-002 Mg 9.418e-003 9.418e-003 S 2.000e-002 2.000e-002 ----------------------------Description of solution---------------------------- pH = 6.886 Charge balance pe = -1.188 Adjusted to redox equilibrium Activity of water = 0.999 Ionic strength = 5.385e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.265e-003 Total CO2 (mol/kg) = 3.971e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 Total H = 1.110124e+002 Total O = 5.559579e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.528e-007 1.300e-007 -6.816 -6.886 -0.070 OH- 9.539e-008 7.695e-008 -7.020 -7.114 -0.093 H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 C(-4) 4.606e-025 CH4 4.606e-025 4.664e-025 -24.337 -24.331 0.005 C(4) 3.971e-003 HCO3- 3.006e-003 2.479e-003 -2.522 -2.606 -0.084 CO2 7.162e-004 7.251e-004 -3.145 -3.140 0.005 CaHCO3+ 1.421e-004 1.172e-004 -3.847 -3.931 -0.084 MgHCO3+ 9.741e-005 7.960e-005 -4.011 -4.099 -0.088 CaCO3 5.496e-006 5.565e-006 -5.260 -5.255 0.005 MgCO3 2.313e-006 2.341e-006 -5.636 -5.631 0.005 CO3-2 1.934e-006 8.942e-007 -5.714 -6.049 -0.335 Ca 1.221e-002 Ca+2 7.984e-003 3.705e-003 -2.098 -2.431 -0.333 CaSO4 4.083e-003 4.134e-003 -2.389 -2.384 0.005 CaHCO3+ 1.421e-004 1.172e-004 -3.847 -3.931 -0.084 CaCO3 5.496e-006 5.565e-006 -5.260 -5.255 0.005 CaOH+ 5.783e-009 4.726e-009 -8.238 -8.326 -0.088 CaHSO4+ 3.854e-009 3.149e-009 -8.414 -8.502 -0.088 H(0) 5.624e-015 H2 2.812e-015 2.847e-015 -14.551 -14.546 0.005 Mg 9.418e-003 Mg+2 5.765e-003 2.744e-003 -2.239 -2.562 -0.322 MgSO4 3.554e-003 3.598e-003 -2.449 -2.444 0.005 MgHCO3+ 9.741e-005 7.960e-005 -4.011 -4.099 -0.088 MgCO3 2.313e-006 2.341e-006 -5.636 -5.631 0.005 MgOH+ 9.372e-008 7.659e-008 -7.028 -7.116 -0.088 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.295 -63.289 0.005 S(-2) 2.012e-021 HS- 1.056e-021 8.516e-022 -20.976 -21.070 -0.093 H2S 9.561e-022 9.681e-022 -21.019 -21.014 0.005 S-2 1.740e-027 7.911e-028 -26.759 -27.102 -0.342 S(6) 2.000e-002 SO4-2 1.236e-002 5.593e-003 -1.908 -2.252 -0.344 CaSO4 4.083e-003 4.134e-003 -2.389 -2.384 0.005 MgSO4 3.554e-003 3.598e-003 -2.449 -2.444 0.005 HSO4- 8.652e-008 7.070e-008 -7.063 -7.151 -0.088 CaHSO4+ 3.854e-009 3.149e-009 -8.414 -8.502 -0.088 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.32 -4.68 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -21.47 -65.40 -43.93 CH4 CO2(g) -1.67 -19.82 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O H2(g) -11.40 -11.40 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -20.02 -61.61 -41.59 H2S O2(g) -60.33 22.79 83.12 O2 Sulfur -14.50 -50.21 -35.71 S Reaction step 3. Using solution 2. Solution after simulation 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 3.000e-002 moles of the following reaction have been added: Relative Reactant moles Anhydrite 1.00 Relative Element moles Ca 1.00 O 4.00 S 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Anhydrite -0.11 -4.47 -4.36 0.000e+000 0.000e+000 Calcite 0.00 -8.48 -8.48 1.000e+001 1.003e+001 2.628e-002 Dolomite 0.00 -17.09 -17.09 1.000e+001 9.987e+000-1.292e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.916e-003 3.916e-003 Ca 1.780e-002 1.780e-002 Mg 1.377e-002 1.377e-002 S 3.000e-002 3.000e-002 ----------------------------Description of solution---------------------------- pH = 6.818 Charge balance pe = -1.181 Adjusted to redox equilibrium Activity of water = 0.999 Ionic strength = 7.459e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.154e-003 Total CO2 (mol/kg) = 3.916e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 5.276e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 Total H = 1.110124e+002 Total O = 5.563562e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.814e-007 1.519e-007 -6.741 -6.818 -0.077 OH- 8.401e-008 6.583e-008 -7.076 -7.182 -0.106 H2O 5.551e+001 9.991e-001 1.744 -0.000 0.000 C(-4) 1.515e-024 CH4 1.515e-024 1.542e-024 -23.820 -23.812 0.007 C(4) 3.916e-003 HCO3- 2.848e-003 2.296e-003 -2.545 -2.639 -0.094 CO2 7.715e-004 7.848e-004 -3.113 -3.105 0.007 CaHCO3+ 1.699e-004 1.369e-004 -3.770 -3.864 -0.094 MgHCO3+ 1.165e-004 9.301e-005 -3.934 -4.031 -0.098 CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 MgCO3 2.302e-006 2.341e-006 -5.638 -5.631 0.007 CO3-2 1.680e-006 7.086e-007 -5.775 -6.150 -0.375 Ca 1.780e-002 Ca+2 1.101e-002 4.675e-003 -1.958 -2.330 -0.372 CaSO4 6.623e-003 6.737e-003 -2.179 -2.172 0.007 CaHCO3+ 1.699e-004 1.369e-004 -3.770 -3.864 -0.094 CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 CaHSO4+ 7.512e-009 5.997e-009 -8.124 -8.222 -0.098 CaOH+ 6.392e-009 5.102e-009 -8.194 -8.292 -0.098 H(0) 7.398e-015 H2 3.699e-015 3.763e-015 -14.432 -14.424 0.007 Mg 1.377e-002 Mg+2 7.891e-003 3.463e-003 -2.103 -2.461 -0.358 MgSO4 5.764e-003 5.863e-003 -2.239 -2.232 0.007 MgHCO3+ 1.165e-004 9.301e-005 -3.934 -4.031 -0.098 MgCO3 2.302e-006 2.341e-006 -5.638 -5.631 0.007 MgOH+ 1.036e-007 8.268e-008 -6.985 -7.083 -0.098 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.539 -63.532 0.007 S(-2) 1.014e-020 H2S 5.127e-021 5.216e-021 -20.290 -20.283 0.007 HS- 5.011e-021 3.927e-021 -20.300 -20.406 -0.106 S-2 7.561e-027 3.122e-027 -26.121 -26.506 -0.384 S(6) 3.000e-002 SO4-2 1.761e-002 7.223e-003 -1.754 -2.141 -0.387 CaSO4 6.623e-003 6.737e-003 -2.179 -2.172 0.007 MgSO4 5.764e-003 5.863e-003 -2.239 -2.232 0.007 HSO4- 1.337e-007 1.067e-007 -6.874 -6.972 -0.098 CaHSO4+ 7.512e-009 5.997e-009 -8.124 -8.222 -0.098 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.11 -4.47 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -20.95 -64.88 -43.93 CH4 CO2(g) -1.64 -19.79 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum 0.11 -4.47 -4.58 CaSO4:2H2O H2(g) -11.27 -11.27 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -19.29 -60.87 -41.59 H2S O2(g) -60.57 22.55 83.12 O2 Sulfur -13.89 -49.60 -35.71 S Reaction step 4. Using solution 2. Solution after simulation 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 4.000e-002 moles of the following reaction have been added: Relative Reactant moles Anhydrite 1.00 Relative Element moles Ca 1.00 O 4.00 S 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Anhydrite 0.00 -4.36 -4.36 0.000e+000 2.861e-003 2.861e-003 Calcite 0.00 -8.48 -8.48 1.000e+001 1.003e+001 3.253e-002 Dolomite 0.00 -17.09 -17.09 1.000e+001 9.984e+000-1.604e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.888e-003 3.887e-003 Ca 2.180e-002 2.180e-002 Mg 1.689e-002 1.689e-002 S 3.714e-002 3.714e-002 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance pe = -1.190 Adjusted to redox equilibrium Activity of water = 0.999 Ionic strength = 8.883e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.097e-003 Total CO2 (mol/kg) = 3.888e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.083e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+002 Total O = 5.566410e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.985e-007 1.649e-007 -6.702 -6.783 -0.081 OH- 7.870e-008 6.066e-008 -7.104 -7.217 -0.113 H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 C(-4) 3.583e-024 CH4 3.583e-024 3.657e-024 -23.446 -23.437 0.009 C(4) 3.888e-003 HCO3- 2.764e-003 2.199e-003 -2.558 -2.658 -0.099 CO2 7.995e-004 8.160e-004 -3.097 -3.088 0.009 CaHCO3+ 1.868e-004 1.486e-004 -3.729 -3.828 -0.099 MgHCO3+ 1.281e-004 1.009e-004 -3.893 -3.996 -0.103 CaCO3 5.452e-006 5.565e-006 -5.263 -5.255 0.009 MgCO3 2.294e-006 2.341e-006 -5.639 -5.631 0.009 CO3-2 1.561e-006 6.255e-007 -5.806 -6.204 -0.397 Ca 2.180e-002 Ca+2 1.309e-002 5.296e-003 -1.883 -2.276 -0.393 CaSO4 8.517e-003 8.693e-003 -2.070 -2.061 0.009 CaHCO3+ 1.868e-004 1.486e-004 -3.729 -3.828 -0.099 CaCO3 5.452e-006 5.565e-006 -5.263 -5.255 0.009 CaHSO4+ 1.065e-008 8.396e-009 -7.973 -8.076 -0.103 CaOH+ 6.756e-009 5.325e-009 -8.170 -8.274 -0.103 H(0) 9.062e-015 H2 4.531e-015 4.625e-015 -14.344 -14.335 0.009 Mg 1.689e-002 Mg+2 9.345e-003 3.923e-003 -2.029 -2.406 -0.377 MgSO4 7.413e-003 7.566e-003 -2.130 -2.121 0.009 MgHCO3+ 1.281e-004 1.009e-004 -3.893 -3.996 -0.103 MgCO3 2.294e-006 2.341e-006 -5.639 -5.631 0.009 MgOH+ 1.095e-007 8.630e-008 -6.961 -7.064 -0.103 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.720 -63.711 0.009 S(-2) 3.002e-020 H2S 1.565e-020 1.597e-020 -19.806 -19.797 0.009 HS- 1.437e-020 1.108e-020 -19.842 -19.955 -0.113 S-2 2.076e-026 8.117e-027 -25.683 -26.091 -0.408 S(6) 3.714e-002 SO4-2 2.121e-002 8.228e-003 -1.673 -2.085 -0.411 CaSO4 8.517e-003 8.693e-003 -2.070 -2.061 0.009 MgSO4 7.413e-003 7.566e-003 -2.130 -2.121 0.009 HSO4- 1.673e-007 1.319e-007 -6.776 -6.880 -0.103 CaHSO4+ 1.065e-008 8.396e-009 -7.973 -8.076 -0.103 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite 0.00 -4.36 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -20.58 -64.51 -43.93 CH4 CO2(g) -1.62 -19.77 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum 0.22 -4.36 -4.58 CaSO4:2H2O H2(g) -11.18 -11.18 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -18.80 -60.39 -41.59 H2S O2(g) -60.75 22.37 83.12 O2 Sulfur -13.49 -49.20 -35.71 S Reaction step 5. Using solution 2. Solution after simulation 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 5.000e-002 moles of the following reaction have been added: Relative Reactant moles Anhydrite 1.00 Relative Element moles Ca 1.00 O 4.00 S 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Anhydrite 0.00 -4.36 -4.36 0.000e+000 1.286e-002 1.286e-002 Calcite 0.00 -8.48 -8.48 1.000e+001 1.003e+001 3.253e-002 Dolomite 0.00 -17.09 -17.09 1.000e+001 9.984e+000-1.604e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.888e-003 3.887e-003 Ca 2.180e-002 2.180e-002 Mg 1.689e-002 1.689e-002 S 3.714e-002 3.714e-002 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance pe = 10.978 Adjusted to redox equilibrium Activity of water = 0.999 Ionic strength = 8.883e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.097e-003 Total CO2 (mol/kg) = 3.888e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = -6.135e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110124e+002 Total O = 5.566410e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.985e-007 1.649e-007 -6.702 -6.783 -0.081 OH- 7.870e-008 6.066e-008 -7.104 -7.217 -0.113 H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.796 -120.787 0.009 C(4) 3.888e-003 HCO3- 2.764e-003 2.199e-003 -2.558 -2.658 -0.099 CO2 7.995e-004 8.160e-004 -3.097 -3.088 0.009 CaHCO3+ 1.868e-004 1.486e-004 -3.729 -3.828 -0.099 MgHCO3+ 1.281e-004 1.009e-004 -3.893 -3.996 -0.103 CaCO3 5.452e-006 5.565e-006 -5.263 -5.255 0.009 MgCO3 2.294e-006 2.341e-006 -5.639 -5.631 0.009 CO3-2 1.561e-006 6.255e-007 -5.806 -6.204 -0.397 Ca 2.180e-002 Ca+2 1.309e-002 5.296e-003 -1.883 -2.276 -0.393 CaSO4 8.517e-003 8.693e-003 -2.070 -2.061 0.009 CaHCO3+ 1.868e-004 1.486e-004 -3.729 -3.828 -0.099 CaCO3 5.452e-006 5.565e-006 -5.263 -5.255 0.009 CaHSO4+ 1.065e-008 8.396e-009 -7.973 -8.076 -0.103 CaOH+ 6.756e-009 5.325e-009 -8.170 -8.274 -0.103 H(0) 4.166e-039 H2 2.083e-039 2.126e-039 -38.681 -38.672 0.009 Mg 1.689e-002 Mg+2 9.345e-003 3.923e-003 -2.029 -2.406 -0.377 MgSO4 7.413e-003 7.566e-003 -2.130 -2.121 0.009 MgHCO3+ 1.281e-004 1.009e-004 -3.893 -3.996 -0.103 MgCO3 2.294e-006 2.341e-006 -5.639 -5.631 0.009 MgOH+ 1.095e-007 8.630e-008 -6.961 -7.064 -0.103 O(0) 1.803e-015 O2 9.017e-016 9.203e-016 -15.045 -15.036 0.009 S(-2) 0.000e+000 H2S 0.000e+000 0.000e+000 -117.156 -117.147 0.009 HS- 0.000e+000 0.000e+000 -117.192 -117.305 -0.113 S-2 0.000e+000 0.000e+000 -123.033 -123.441 -0.408 S(6) 3.714e-002 SO4-2 2.121e-002 8.228e-003 -1.673 -2.085 -0.411 CaSO4 8.517e-003 8.693e-003 -2.070 -2.061 0.009 MgSO4 7.413e-003 7.566e-003 -2.130 -2.121 0.009 HSO4- 1.673e-007 1.319e-007 -6.776 -6.880 -0.103 CaHSO4+ 1.065e-008 8.396e-009 -7.973 -8.076 -0.103 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite 0.00 -4.36 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -117.93 -161.86 -43.93 CH4 CO2(g) -1.62 -19.77 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum 0.22 -4.36 -4.58 CaSO4:2H2O H2(g) -35.52 -35.52 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -116.15 -157.74 -41.59 H2S O2(g) -12.08 71.04 83.12 O2 Sulfur -86.51 -122.22 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ INVERSE_MODELING solutions 2 3 phases Calcite Dolomite Anhydrite END ------------------------------------------- Beginning of inverse modeling calculations. ------------------------------------------- WARNING: H(0) is included in solution 2, but is not included as a mass-balance constraint. Solution 2: Solution after simulation 1. Input Delta Input+Delta pH 7.380e+000 + 0.000e+000 = 7.380e+000 Alkalinity 4.025e-003 + -1.082e-010 = 4.025e-003 C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 C(4) 4.352e-003 + -1.169e-010 = 4.352e-003 Ca 1.161e-003 + 0.000e+000 = 1.161e-003 Mg 8.522e-004 + 0.000e+000 = 8.522e-004 O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 S(6) 0.000e+000 + 0.000e+000 = 0.000e+000 Solution 3: Solution after simulation 2. Input Delta Input+Delta pH 6.783e+000 + -1.030e-005 = 6.783e+000 Alkalinity 3.097e-003 + 0.000e+000 = 3.097e-003 C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 C(4) 3.887e-003 + 1.930e-008 = 3.888e-003 Ca 2.180e-002 + 0.000e+000 = 2.180e-002 Mg 1.689e-002 + 0.000e+000 = 1.689e-002 O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 S(6) 3.714e-002 + -3.067e-010 = 3.714e-002 Solution fractions: Minimum Maximum Solution 2 1.000e+000 0.000e+000 0.000e+000 Solution 3 1.000e+000 0.000e+000 0.000e+000 Phase mole transfers: Minimum Maximum Calcite -3.253e-002 0.000e+000 0.000e+000 CaCO3 Dolomite 1.604e-002 0.000e+000 0.000e+000 CaMg(CO3)2 Anhydrite 3.714e-002 0.000e+000 0.000e+000 CaSO4 Redox mole transfers: Sum of residuals (epsilons in documentation): 3.065e-004 Sum of delta/uncertainty limit: 3.065e-004 Maximum fractional error in element concentration: 4.965e-006 Model contains minimum number of phases. =============================================================================== Summary of inverse modeling: Number of models found: 1 Number of minimal models found: 1 Number of infeasible sets of phases saved: 4 Number of calls to cl1: 8 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ ----------- End of run. -----------