Input file: H:\ntc\03\Tuesday\CH2O.pqi Output file: H:\ntc\03\Tuesday\CH2O.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 SOLUTION 2 temp 25 pH 8.22 pe 8.45 redox pe units ppm density 1 Ca 412.3 Mg 1291.8 Na 10768 K 399.1 Alkalinity 141.682 as HCO3 Cl 19353 S(6) 2712 water 1 # kg 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 Initial solution 2. -----------------------------Solution composition------------------------------ Elements Molality Moles Alkalinity 2.406e-003 2.406e-003 Ca 1.066e-002 1.066e-002 Cl 5.657e-001 5.657e-001 K 1.058e-002 1.058e-002 Mg 5.507e-002 5.507e-002 Na 4.854e-001 4.854e-001 S(6) 2.926e-002 2.926e-002 ----------------------------Description of solution---------------------------- pH = 8.220 pe = 8.450 Activity of water = 0.981 Ionic strength = 6.748e-001 Mass of water (kg) = 1.000e+000 Total carbon (mol/kg) = 2.183e-003 Total CO2 (mol/kg) = 2.183e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 7.966e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110144e+002 Total O = 5.562980e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215 H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122 H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 C(4) 2.183e-003 HCO3- 1.516e-003 1.024e-003 -2.819 -2.990 -0.170 MgHCO3+ 2.198e-004 1.642e-004 -3.658 -3.785 -0.127 NaHCO3 1.669e-004 1.950e-004 -3.777 -3.710 0.067 MgCO3 8.924e-005 1.042e-004 -4.049 -3.982 0.067 NaCO3- 6.726e-005 5.026e-005 -4.172 -4.299 -0.127 CaHCO3+ 4.603e-005 3.110e-005 -4.337 -4.507 -0.170 CO3-2 3.826e-005 7.969e-006 -4.417 -5.099 -0.681 CaCO3 2.728e-005 3.187e-005 -4.564 -4.497 0.067 CO2 1.211e-005 1.415e-005 -4.917 -4.849 0.067 Ca 1.066e-002 Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601 CaSO4 1.083e-003 1.265e-003 -2.965 -2.898 0.067 CaHCO3+ 4.603e-005 3.110e-005 -4.337 -4.507 -0.170 CaCO3 2.728e-005 3.187e-005 -4.564 -4.497 0.067 CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127 CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127 Cl 5.657e-001 Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205 H(0) 5.540e-037 H2 2.770e-037 3.236e-037 -36.557 -36.490 0.067 K 1.058e-002 K+ 1.041e-002 6.495e-003 -1.982 -2.187 -0.205 KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127 KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067 Mg 5.507e-002 Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539 MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067 MgHCO3+ 2.198e-004 1.642e-004 -3.658 -3.785 -0.127 MgCO3 8.924e-005 1.042e-004 -4.049 -3.982 0.067 MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127 Na 4.854e-001 Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151 NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127 NaHCO3 1.669e-004 1.950e-004 -3.777 -3.710 0.067 NaCO3- 6.726e-005 5.026e-005 -4.172 -4.299 -0.127 NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067 O(0) 6.554e-020 O2 3.277e-020 3.828e-020 -19.485 -19.417 0.067 S(6) 2.926e-002 SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740 MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067 NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127 CaSO4 1.083e-003 1.265e-003 -2.965 -2.898 0.067 KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127 HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127 CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.84 -5.20 -4.36 CaSO4 Aragonite 0.61 -7.72 -8.34 CaCO3 Calcite 0.76 -7.72 -8.48 CaCO3 CO2(g) -3.38 -21.53 -18.15 CO2 Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2 Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O H2(g) -33.34 -33.34 0.00 H2 H2O(g) -1.52 -0.01 1.51 H2O Halite -2.50 -0.92 1.58 NaCl O2(g) -16.46 66.66 83.12 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ MIX 2 1 .5 2 .5 EQUILIBRIUM 2 O2(g) -.7 10 SAVE solution 3 SELECTED_OUTPUT file ch2o.sel reset false rxn totals O(0) C(4) C(-4) Fe(3) Fe(2) S(6) S(-2) equilibrium_phases mackinawite END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 2. Using pure phase assemblage 2. Mixture 2. 5.000e-001 Solution 1 Pure Water 5.000e-001 Solution 2 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.70 82.42 83.12 1.000e+001 1.000e+001-2.023e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.091e-003 1.091e-003 Ca 5.330e-003 5.330e-003 Cl 2.829e-001 2.829e-001 K 5.289e-003 5.289e-003 Mg 2.753e-002 2.753e-002 Na 2.427e-001 2.427e-001 S 1.463e-002 1.463e-002 ----------------------------Description of solution---------------------------- pH = 8.347 Charge balance pe = 12.260 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.407e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.203e-003 Total CO2 (mol/kg) = 1.091e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 8 Total H = 1.110134e+002 Total O = 5.556841e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 3.321e-006 2.205e-006 -5.479 -5.657 -0.178 H+ 5.781e-009 4.497e-009 -8.238 -8.347 -0.109 H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -145.705 -145.671 0.034 C(4) 1.091e-003 HCO3- 8.399e-004 6.000e-004 -3.076 -3.222 -0.146 MgHCO3+ 7.149e-005 5.231e-005 -4.146 -4.281 -0.136 NaHCO3 5.395e-005 5.835e-005 -4.268 -4.234 0.034 MgCO3 4.114e-005 4.449e-005 -4.386 -4.352 0.034 NaCO3- 2.754e-005 2.015e-005 -4.560 -4.696 -0.136 CO3-2 2.403e-005 6.257e-006 -4.619 -5.204 -0.584 CaHCO3+ 1.446e-005 1.033e-005 -4.840 -4.986 -0.146 CaCO3 1.312e-005 1.419e-005 -4.882 -4.848 0.034 CO2 5.663e-006 6.125e-006 -5.247 -5.213 0.034 Ca 5.330e-003 Ca+2 4.801e-003 1.350e-003 -2.319 -2.870 -0.551 CaSO4 5.018e-004 5.427e-004 -3.299 -3.265 0.034 CaHCO3+ 1.446e-005 1.033e-005 -4.840 -4.986 -0.146 CaCO3 1.312e-005 1.419e-005 -4.882 -4.848 0.034 CaOH+ 6.742e-008 4.933e-008 -7.171 -7.307 -0.136 CaHSO4+ 1.954e-011 1.430e-011 -10.709 -10.845 -0.136 Cl 2.829e-001 Cl- 2.829e-001 1.900e-001 -0.548 -0.721 -0.173 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.398 -44.364 0.034 K 5.289e-003 K+ 5.221e-003 3.507e-003 -2.282 -2.455 -0.173 KSO4- 6.786e-005 4.966e-005 -4.168 -4.304 -0.136 KOH 2.476e-009 2.678e-009 -8.606 -8.572 0.034 Mg 2.753e-002 Mg+2 2.416e-002 7.452e-003 -1.617 -2.128 -0.511 MgSO4 3.255e-003 3.520e-003 -2.487 -2.453 0.034 MgHCO3+ 7.149e-005 5.231e-005 -4.146 -4.281 -0.136 MgCO3 4.114e-005 4.449e-005 -4.386 -4.352 0.034 MgOH+ 8.143e-006 5.958e-006 -5.089 -5.225 -0.136 Na 2.427e-001 Na+ 2.402e-001 1.729e-001 -0.619 -0.762 -0.143 NaSO4- 2.387e-003 1.747e-003 -2.622 -2.758 -0.136 NaHCO3 5.395e-005 5.835e-005 -4.268 -4.234 0.034 NaCO3- 2.754e-005 2.015e-005 -4.560 -4.696 -0.136 NaOH 2.326e-007 2.516e-007 -6.633 -6.599 0.034 O(0) 4.045e-004 O2 2.023e-004 2.188e-004 -3.694 -3.660 0.034 S(-2) 0.000e+000 HS- 0.000e+000 0.000e+000 -142.055 -142.233 -0.178 H2S 0.000e+000 0.000e+000 -143.672 -143.638 0.034 S-2 0.000e+000 0.000e+000 -146.196 -146.804 -0.607 S(6) 1.463e-002 SO4-2 8.417e-003 2.015e-003 -2.075 -2.696 -0.621 MgSO4 3.255e-003 3.520e-003 -2.487 -2.453 0.034 NaSO4- 2.387e-003 1.747e-003 -2.622 -2.758 -0.136 CaSO4 5.018e-004 5.427e-004 -3.299 -3.265 0.034 KSO4- 6.786e-005 4.966e-005 -4.168 -4.304 -0.136 HSO4- 1.204e-009 8.810e-010 -8.919 -9.055 -0.136 CaHSO4+ 1.954e-011 1.430e-011 -10.709 -10.845 -0.136 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.20 -5.57 -4.36 CaSO4 Aragonite 0.26 -8.07 -8.34 CaCO3 Calcite 0.41 -8.07 -8.48 CaCO3 CH4(g) -142.81 -186.74 -43.93 CH4 CO2(g) -3.74 -21.89 -18.15 CO2 Dolomite 1.69 -15.40 -17.09 CaMg(CO3)2 Gypsum -0.99 -5.57 -4.58 CaSO4:2H2O H2(g) -41.21 -41.21 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -142.64 -184.23 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl O2(g) -0.70 82.42 83.12 O2 Sulfur -107.31 -143.02 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ USE solution 3 EQUILIBRIUM_PHASES 3 Fe(OH)3(a) 0 0.1 Mackinawite 0 0 REACTION CH2O 1.0 NH3 0.1 .1 .2 10 20 30 40 50 mmol END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.000e-004 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) -0.00 17.91 17.91 1.000e-001 1.000e-001-2.568e-008 Mackinawite -146.45 -184.75 -38.30 0.000e+000 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.191e-003 1.191e-003 Ca 5.330e-003 5.330e-003 Cl 2.829e-001 2.829e-001 Fe 2.568e-008 2.568e-008 K 5.289e-003 5.289e-003 Mg 2.753e-002 2.753e-002 N 1.000e-005 1.000e-005 Na 2.427e-001 2.427e-001 S 1.463e-002 1.463e-002 ----------------------------Description of solution---------------------------- pH = 7.706 Charge balance pe = 12.804 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.408e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.193e-003 Total CO2 (mol/kg) = 1.191e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 8 Total H = 1.110136e+002 Total O = 5.556851e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 7.581e-007 5.033e-007 -6.120 -6.298 -0.178 H+ 2.532e-008 1.970e-008 -7.596 -7.706 -0.109 H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -144.219 -144.185 0.034 C(4) 1.191e-003 HCO3- 9.725e-004 6.947e-004 -3.012 -3.158 -0.146 MgHCO3+ 8.285e-005 6.062e-005 -4.082 -4.217 -0.136 NaHCO3 6.246e-005 6.756e-005 -4.204 -4.170 0.034 CO2 2.872e-005 3.107e-005 -4.542 -4.508 0.034 CaHCO3+ 1.677e-005 1.198e-005 -4.775 -4.922 -0.146 MgCO3 1.088e-005 1.177e-005 -4.963 -4.929 0.034 NaCO3- 7.279e-006 5.326e-006 -5.138 -5.274 -0.136 CO3-2 6.352e-006 1.654e-006 -5.197 -5.782 -0.584 CaCO3 3.472e-006 3.756e-006 -5.459 -5.425 0.034 FeHCO3+ 9.562e-020 6.997e-020 -19.019 -19.155 -0.136 FeCO3 3.694e-020 3.996e-020 -19.432 -19.398 0.034 Ca 5.330e-003 Ca+2 4.808e-003 1.352e-003 -2.318 -2.869 -0.551 CaSO4 5.023e-004 5.433e-004 -3.299 -3.265 0.034 CaHCO3+ 1.677e-005 1.198e-005 -4.775 -4.922 -0.146 CaCO3 3.472e-006 3.756e-006 -5.459 -5.425 0.034 CaOH+ 1.541e-008 1.128e-008 -7.812 -7.948 -0.136 CaHSO4+ 8.568e-011 6.270e-011 -10.067 -10.203 -0.136 Cl 2.829e-001 Cl- 2.829e-001 1.900e-001 -0.548 -0.721 -0.173 FeCl+2 1.226e-017 3.514e-018 -16.912 -17.454 -0.543 FeCl2+ 4.075e-018 2.982e-018 -17.390 -17.526 -0.136 FeCl+ 3.610e-019 2.642e-019 -18.442 -18.578 -0.136 FeCl3 5.238e-020 5.665e-020 -19.281 -19.247 0.034 Fe(2) 4.449e-018 Fe+2 3.600e-018 1.007e-018 -17.444 -17.997 -0.553 FeCl+ 3.610e-019 2.642e-019 -18.442 -18.578 -0.136 FeSO4 3.336e-019 3.608e-019 -18.477 -18.443 0.034 FeHCO3+ 9.562e-020 6.997e-020 -19.019 -19.155 -0.136 FeCO3 3.694e-020 3.996e-020 -19.432 -19.398 0.034 FeOH+ 2.188e-020 1.601e-020 -19.660 -19.796 -0.136 FeHSO4+ 6.385e-026 4.672e-026 -25.195 -25.331 -0.136 Fe(HS)2 0.000e+000 0.000e+000 -290.701 -290.667 0.034 Fe(HS)3- 0.000e+000 0.000e+000 -429.304 -429.440 -0.136 Fe(3) 2.568e-008 Fe(OH)3 1.981e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)2+ 4.522e-009 3.309e-009 -8.345 -8.480 -0.136 Fe(OH)4- 1.343e-009 9.825e-010 -8.872 -9.008 -0.136 FeOH+2 6.934e-013 1.988e-013 -12.159 -12.702 -0.543 FeSO4+ 1.849e-017 1.353e-017 -16.733 -16.869 -0.136 FeCl+2 1.226e-017 3.514e-018 -16.912 -17.454 -0.543 Fe+3 5.875e-018 6.124e-019 -17.231 -18.213 -0.982 FeCl2+ 4.075e-018 2.982e-018 -17.390 -17.526 -0.136 Fe(SO4)2- 8.147e-019 5.961e-019 -18.089 -18.225 -0.136 FeCl3 5.238e-020 5.665e-020 -19.281 -19.247 0.034 Fe2(OH)2+4 1.575e-022 1.063e-024 -21.803 -23.973 -2.171 FeHSO4+2 2.489e-024 7.134e-025 -23.604 -24.147 -0.543 Fe3(OH)4+5 1.810e-027 7.351e-031 -26.742 -30.134 -3.391 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.203 -44.169 0.034 K 5.289e-003 K+ 5.221e-003 3.507e-003 -2.282 -2.455 -0.173 KSO4- 6.784e-005 4.964e-005 -4.169 -4.304 -0.136 KOH 5.652e-010 6.113e-010 -9.248 -9.214 0.034 Mg 2.753e-002 Mg+2 2.418e-002 7.459e-003 -1.617 -2.127 -0.511 MgSO4 3.257e-003 3.522e-003 -2.487 -2.453 0.034 MgHCO3+ 8.285e-005 6.062e-005 -4.082 -4.217 -0.136 MgCO3 1.088e-005 1.177e-005 -4.963 -4.929 0.034 MgOH+ 1.861e-006 1.361e-006 -5.730 -5.866 -0.136 N(-3) 0.000e+000 NH4+ 0.000e+000 0.000e+000 -65.385 -65.586 -0.201 NH4SO4- 0.000e+000 0.000e+000 -67.036 -67.172 -0.136 NH3 0.000e+000 0.000e+000 -67.159 -67.124 0.034 N(0) 3.085e-024 N2 1.542e-024 1.668e-024 -23.812 -23.778 0.034 N(3) 3.592e-018 NO2- 3.592e-018 2.326e-018 -17.445 -17.633 -0.189 N(5) 1.000e-005 NO3- 1.000e-005 6.475e-006 -5.000 -5.189 -0.189 Na 2.427e-001 Na+ 2.402e-001 1.730e-001 -0.619 -0.762 -0.143 NaSO4- 2.386e-003 1.746e-003 -2.622 -2.758 -0.136 NaHCO3 6.246e-005 6.756e-005 -4.204 -4.170 0.034 NaCO3- 7.279e-006 5.326e-006 -5.138 -5.274 -0.136 NaOH 5.311e-008 5.745e-008 -7.275 -7.241 0.034 O(0) 1.645e-004 O2 8.227e-005 8.899e-005 -4.085 -4.051 0.034 S(-2) 0.000e+000 HS- 0.000e+000 0.000e+000 -140.632 -140.810 -0.178 H2S 0.000e+000 0.000e+000 -141.608 -141.574 0.034 S-2 0.000e+000 0.000e+000 -145.415 -146.022 -0.607 Fe(HS)2 0.000e+000 0.000e+000 -290.701 -290.667 0.034 Fe(HS)3- 0.000e+000 0.000e+000 -429.304 -429.440 -0.136 S(6) 1.463e-002 SO4-2 8.416e-003 2.014e-003 -2.075 -2.696 -0.621 MgSO4 3.257e-003 3.522e-003 -2.487 -2.453 0.034 NaSO4- 2.386e-003 1.746e-003 -2.622 -2.758 -0.136 CaSO4 5.023e-004 5.433e-004 -3.299 -3.265 0.034 KSO4- 6.784e-005 4.964e-005 -4.169 -4.304 -0.136 HSO4- 5.272e-009 3.858e-009 -8.278 -8.414 -0.136 CaHSO4+ 8.568e-011 6.270e-011 -10.067 -10.203 -0.136 FeSO4+ 1.849e-017 1.353e-017 -16.733 -16.869 -0.136 Fe(SO4)2- 8.147e-019 5.961e-019 -18.089 -18.225 -0.136 FeSO4 3.336e-019 3.608e-019 -18.477 -18.443 0.034 FeHSO4+2 2.489e-024 7.134e-025 -23.604 -24.147 -0.543 FeHSO4+ 6.385e-026 4.672e-026 -25.195 -25.331 -0.136 NH4SO4- 0.000e+000 0.000e+000 -67.036 -67.172 -0.136 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.20 -5.56 -4.36 CaSO4 Aragonite -0.31 -8.65 -8.34 CaCO3 Calcite -0.17 -8.65 -8.48 CaCO3 CH4(g) -141.32 -185.26 -43.93 CH4 CO2(g) -3.04 -21.19 -18.15 CO2 Dolomite 0.53 -16.56 -17.09 CaMg(CO3)2 Fe(OH)3(a) -0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -147.19 -184.75 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -0.99 -5.57 -4.58 CaSO4:2H2O H2(g) -41.02 -41.02 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -140.58 -182.17 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl Hematite 13.80 35.83 22.03 Fe2O3 Jarosite-K -7.07 22.78 29.85 KFe3(SO4)2(OH)6 Mackinawite -146.45 -184.75 -38.30 FeS Melanterite -18.51 -20.72 -2.21 FeSO4:7H2O N2(g) -20.52 -230.86 -210.34 N2 NH3(g) -68.89 -176.96 -108.06 NH3 O2(g) -1.09 82.03 83.12 O2 Pyrite -240.12 -325.90 -85.78 FeS2 Siderite -12.89 -23.78 -10.89 FeCO3 Sulfur -105.44 -141.15 -35.71 S Reaction step 2. Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 2.000e-004 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) -0.00 17.91 17.91 1.000e-001 9.995e-002-5.094e-005 Mackinawite -27.75 -66.05 -38.30 0.000e+000 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.291e-003 1.291e-003 Ca 5.330e-003 5.330e-003 Cl 2.829e-001 2.829e-001 Fe 5.094e-005 5.094e-005 K 5.289e-003 5.289e-003 Mg 2.753e-002 2.753e-002 N 2.000e-005 2.000e-005 Na 2.427e-001 2.427e-001 S 1.463e-002 1.463e-002 ----------------------------Description of solution---------------------------- pH = 7.780 Charge balance pe = -0.476 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.409e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.305e-003 Total CO2 (mol/kg) = 1.291e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 22 Total H = 1.110140e+002 Total O = 5.556876e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 8.999e-007 5.974e-007 -6.046 -6.224 -0.178 H+ 2.133e-008 1.659e-008 -7.671 -7.780 -0.109 H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 C(-4) 2.418e-039 CH4 2.418e-039 2.616e-039 -38.616 -38.582 0.034 C(4) 1.291e-003 HCO3- 1.052e-003 7.515e-004 -2.978 -3.124 -0.146 MgHCO3+ 8.960e-005 6.556e-005 -4.048 -4.183 -0.136 NaHCO3 6.757e-005 7.309e-005 -4.170 -4.136 0.034 CO2 2.618e-005 2.832e-005 -4.582 -4.548 0.034 CaHCO3+ 1.814e-005 1.295e-005 -4.741 -4.888 -0.146 MgCO3 1.397e-005 1.511e-005 -4.855 -4.821 0.034 NaCO3- 9.347e-006 6.840e-006 -5.029 -5.165 -0.136 CO3-2 8.158e-006 2.124e-006 -5.088 -5.673 -0.584 CaCO3 4.457e-006 4.821e-006 -5.351 -5.317 0.034 FeHCO3+ 1.178e-006 8.619e-007 -5.929 -6.065 -0.136 FeCO3 5.402e-007 5.843e-007 -6.267 -6.233 0.034 Ca 5.330e-003 Ca+2 4.806e-003 1.351e-003 -2.318 -2.869 -0.551 CaSO4 5.020e-004 5.429e-004 -3.299 -3.265 0.034 CaHCO3+ 1.814e-005 1.295e-005 -4.741 -4.888 -0.146 CaCO3 4.457e-006 4.821e-006 -5.351 -5.317 0.034 CaOH+ 1.829e-008 1.338e-008 -7.738 -7.874 -0.136 CaHSO4+ 7.214e-011 5.278e-011 -10.142 -10.278 -0.136 Cl 2.829e-001 Cl- 2.829e-001 1.900e-001 -0.548 -0.721 -0.173 FeCl+ 4.111e-006 3.008e-006 -5.386 -5.522 -0.136 FeCl+2 7.328e-018 2.101e-018 -17.135 -17.678 -0.543 FeCl2+ 2.436e-018 1.783e-018 -17.613 -17.749 -0.136 FeCl3 3.131e-020 3.387e-020 -19.504 -19.470 0.034 Fe(2) 5.092e-005 Fe+2 4.099e-005 1.147e-005 -4.387 -4.940 -0.553 FeCl+ 4.111e-006 3.008e-006 -5.386 -5.522 -0.136 FeSO4 3.798e-006 4.108e-006 -5.420 -5.386 0.034 FeHCO3+ 1.178e-006 8.619e-007 -5.929 -6.065 -0.136 FeCO3 5.402e-007 5.843e-007 -6.267 -6.233 0.034 FeOH+ 2.958e-007 2.164e-007 -6.529 -6.665 -0.136 FeHSO4+ 6.124e-013 4.481e-013 -12.213 -12.349 -0.136 Fe(HS)2 0.000e+000 0.000e+000 -66.509 -66.475 0.034 Fe(HS)3- 0.000e+000 0.000e+000 -99.544 -99.680 -0.136 Fe(3) 2.522e-008 Fe(OH)3 1.981e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)2+ 3.810e-009 2.788e-009 -8.419 -8.555 -0.136 Fe(OH)4- 1.594e-009 1.166e-009 -8.798 -8.933 -0.136 FeOH+2 4.921e-013 1.411e-013 -12.308 -12.851 -0.543 FeSO4+ 1.105e-017 8.086e-018 -16.957 -17.092 -0.136 FeCl+2 7.328e-018 2.101e-018 -17.135 -17.678 -0.543 Fe+3 3.513e-018 3.661e-019 -17.454 -18.436 -0.982 FeCl2+ 2.436e-018 1.783e-018 -17.613 -17.749 -0.136 Fe(SO4)2- 4.869e-019 3.563e-019 -18.313 -18.448 -0.136 FeCl3 3.131e-020 3.387e-020 -19.504 -19.470 0.034 Fe2(OH)2+4 7.932e-023 5.356e-025 -22.101 -24.271 -2.171 FeHSO4+2 1.253e-024 3.593e-025 -23.902 -24.445 -0.543 Fe3(OH)4+5 7.683e-028 3.119e-031 -27.114 -30.506 -3.391 H(0) 3.226e-018 H2 1.613e-018 1.745e-018 -17.792 -17.758 0.034 K 5.289e-003 K+ 5.221e-003 3.507e-003 -2.282 -2.455 -0.173 KSO4- 6.782e-005 4.963e-005 -4.169 -4.304 -0.136 KOH 6.708e-010 7.256e-010 -9.173 -9.139 0.034 Mg 2.753e-002 Mg+2 2.417e-002 7.456e-003 -1.617 -2.128 -0.511 MgSO4 3.255e-003 3.520e-003 -2.488 -2.453 0.034 MgHCO3+ 8.960e-005 6.556e-005 -4.048 -4.183 -0.136 MgCO3 1.397e-005 1.511e-005 -4.855 -4.821 0.034 MgOH+ 2.208e-006 1.615e-006 -5.656 -5.792 -0.136 N(-3) 3.807e-017 NH4+ 3.652e-017 2.299e-017 -16.437 -16.638 -0.201 NH4SO4- 8.152e-019 5.965e-019 -18.089 -18.224 -0.136 NH3 7.299e-019 7.895e-019 -18.137 -18.103 0.034 N(0) 2.000e-005 N2 1.000e-005 1.082e-005 -5.000 -4.966 0.034 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -47.580 -47.769 -0.189 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -61.546 -61.735 -0.189 Na 2.427e-001 Na+ 2.402e-001 1.729e-001 -0.619 -0.762 -0.143 NaSO4- 2.386e-003 1.746e-003 -2.622 -2.758 -0.136 NaHCO3 6.757e-005 7.309e-005 -4.170 -4.136 0.034 NaCO3- 9.347e-006 6.840e-006 -5.029 -5.165 -0.136 NaOH 6.304e-008 6.819e-008 -7.200 -7.166 0.034 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -56.906 -56.872 0.034 S(-2) 9.394e-036 HS- 8.626e-036 5.726e-036 -35.064 -35.242 -0.178 H2S 7.681e-037 8.308e-037 -36.115 -36.081 0.034 S-2 1.687e-040 0.000e+000 -39.773 -40.380 -0.607 Fe(HS)2 0.000e+000 0.000e+000 -66.509 -66.475 0.034 Fe(HS)3- 0.000e+000 0.000e+000 -99.544 -99.680 -0.136 S(6) 1.463e-002 SO4-2 8.415e-003 2.014e-003 -2.075 -2.696 -0.621 MgSO4 3.255e-003 3.520e-003 -2.488 -2.453 0.034 NaSO4- 2.386e-003 1.746e-003 -2.622 -2.758 -0.136 CaSO4 5.020e-004 5.429e-004 -3.299 -3.265 0.034 KSO4- 6.782e-005 4.963e-005 -4.169 -4.304 -0.136 FeSO4 3.798e-006 4.108e-006 -5.420 -5.386 0.034 HSO4- 4.441e-009 3.249e-009 -8.353 -8.488 -0.136 CaHSO4+ 7.214e-011 5.278e-011 -10.142 -10.278 -0.136 FeHSO4+ 6.124e-013 4.481e-013 -12.213 -12.349 -0.136 FeSO4+ 1.105e-017 8.086e-018 -16.957 -17.092 -0.136 NH4SO4- 8.152e-019 5.965e-019 -18.089 -18.224 -0.136 Fe(SO4)2- 4.869e-019 3.563e-019 -18.313 -18.448 -0.136 FeHSO4+2 1.253e-024 3.593e-025 -23.902 -24.445 -0.543 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.20 -5.57 -4.36 CaSO4 Aragonite -0.21 -8.54 -8.34 CaCO3 Calcite -0.06 -8.54 -8.48 CaCO3 CH4(g) -35.72 -79.65 -43.93 CH4 CO2(g) -3.08 -21.23 -18.15 CO2 Dolomite 0.75 -16.34 -17.09 CaMg(CO3)2 Fe(OH)3(a) -0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -28.49 -66.05 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -0.99 -5.57 -4.58 CaSO4:2H2O H2(g) -14.61 -14.61 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -35.08 -76.67 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl Hematite 13.80 35.83 22.03 Fe2O3 Jarosite-K -7.29 22.56 29.85 KFe3(SO4)2(OH)6 Mackinawite -27.75 -66.05 -38.30 FeS Melanterite -5.46 -7.67 -2.21 FeSO4:7H2O N2(g) -1.71 -4.97 -3.26 N2 NH3(g) -19.87 -24.40 -4.52 NH3 O2(g) -53.91 29.21 83.12 O2 Pyrite -42.34 -128.12 -85.78 FeS2 Siderite 0.28 -10.61 -10.89 FeCO3 Sulfur -26.35 -62.06 -35.71 S Reaction step 3. Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.000e-002 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) 0.00 17.91 17.91 1.000e-001 9.352e-002-6.481e-003 Mackinawite -0.00 -38.30 -38.30 0.000e+000 4.464e-003 4.464e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.109e-002 1.109e-002 Ca 5.329e-003 5.330e-003 Cl 2.828e-001 2.829e-001 Fe 2.017e-003 2.017e-003 K 5.287e-003 5.289e-003 Mg 2.752e-002 2.753e-002 N 9.997e-004 1.000e-003 Na 2.426e-001 2.427e-001 S 1.016e-002 1.017e-002 ----------------------------Description of solution---------------------------- pH = 8.772 Charge balance pe = -4.789 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.404e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.416e-002 Total CO2 (mol/kg) = 1.109e-002 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 30 Total H = 1.110559e+002 Total O = 5.559785e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 8.823e-006 5.858e-006 -5.054 -5.232 -0.178 H+ 2.175e-009 1.692e-009 -8.662 -8.772 -0.109 H2O 5.551e+001 9.902e-001 1.744 -0.004 0.000 C(-4) 5.971e-013 CH4 5.971e-013 6.458e-013 -12.224 -12.190 0.034 C(4) 1.109e-002 HCO3- 6.790e-003 4.851e-003 -2.168 -2.314 -0.146 MgCO3 8.721e-004 9.432e-004 -3.059 -3.025 0.034 FeCO3 7.462e-004 8.071e-004 -3.127 -3.093 0.034 NaCO3- 5.910e-004 4.324e-004 -3.228 -3.364 -0.136 MgHCO3+ 5.703e-004 4.173e-004 -3.244 -3.380 -0.136 CO3-2 5.161e-004 1.344e-004 -3.287 -3.871 -0.584 NaHCO3 4.357e-004 4.712e-004 -3.361 -3.327 0.034 CaCO3 2.708e-004 2.928e-004 -3.567 -3.533 0.034 FeHCO3+ 1.659e-004 1.214e-004 -3.780 -3.916 -0.136 CaHCO3+ 1.123e-004 8.025e-005 -3.949 -4.096 -0.146 CO2 1.723e-005 1.864e-005 -4.764 -4.730 0.034 Ca 5.329e-003 Ca+2 4.611e-003 1.297e-003 -2.336 -2.887 -0.551 CaSO4 3.345e-004 3.618e-004 -3.476 -3.442 0.034 CaCO3 2.708e-004 2.928e-004 -3.567 -3.533 0.034 CaHCO3+ 1.123e-004 8.025e-005 -3.949 -4.096 -0.146 CaOH+ 1.721e-007 1.259e-007 -6.764 -6.900 -0.136 CaHSO4+ 4.902e-012 3.587e-012 -11.310 -11.445 -0.136 Cl 2.828e-001 Cl- 2.827e-001 1.899e-001 -0.549 -0.721 -0.173 FeCl+ 8.965e-005 6.560e-005 -4.047 -4.183 -0.136 FeCl+2 7.769e-021 2.227e-021 -20.110 -20.652 -0.543 FeCl2+ 2.582e-021 1.889e-021 -20.588 -20.724 -0.136 FeCl3 3.317e-023 3.588e-023 -22.479 -22.445 0.034 Fe(2) 2.017e-003 Fe+2 8.941e-004 2.503e-004 -3.049 -3.602 -0.553 FeCO3 7.462e-004 8.071e-004 -3.127 -3.093 0.034 FeHCO3+ 1.659e-004 1.214e-004 -3.780 -3.916 -0.136 FeCl+ 8.965e-005 6.560e-005 -4.047 -4.183 -0.136 FeOH+ 6.328e-005 4.631e-005 -4.199 -4.334 -0.136 FeSO4 5.754e-005 6.223e-005 -4.240 -4.206 0.034 FeHSO4+ 9.460e-013 6.922e-013 -12.024 -12.160 -0.136 Fe(HS)2 4.770e-015 5.158e-015 -14.322 -14.287 0.034 Fe(HS)3- 1.167e-022 8.542e-023 -21.933 -22.068 -0.136 Fe(3) 3.583e-008 Fe(OH)3 1.981e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)4- 1.563e-008 1.144e-008 -7.806 -7.942 -0.136 Fe(OH)2+ 3.885e-010 2.843e-010 -9.411 -9.546 -0.136 FeOH+2 5.118e-015 1.467e-015 -14.291 -14.834 -0.543 FeSO4+ 8.138e-021 5.955e-021 -20.089 -20.225 -0.136 FeCl+2 7.769e-021 2.227e-021 -20.110 -20.652 -0.543 Fe+3 3.724e-021 3.884e-022 -20.429 -21.411 -0.982 FeCl2+ 2.582e-021 1.889e-021 -20.588 -20.724 -0.136 Fe(SO4)2- 2.490e-022 1.822e-022 -21.604 -21.739 -0.136 FeCl3 3.317e-023 3.588e-023 -22.479 -22.445 0.034 Fe2(OH)2+4 8.578e-027 5.794e-029 -26.067 -28.237 -2.170 FeHSO4+2 9.413e-029 2.698e-029 -28.026 -28.569 -0.543 Fe3(OH)4+5 8.472e-033 3.442e-036 -32.072 -35.463 -3.391 H(0) 1.420e-011 H2 7.098e-012 7.677e-012 -11.149 -11.115 0.034 K 5.287e-003 K+ 5.240e-003 3.520e-003 -2.281 -2.453 -0.173 KSO4- 4.727e-005 3.459e-005 -4.325 -4.461 -0.136 KOH 6.603e-009 7.142e-009 -8.180 -8.146 0.034 Mg 2.752e-002 Mg+2 2.383e-002 7.352e-003 -1.623 -2.134 -0.511 MgSO4 2.229e-003 2.410e-003 -2.652 -2.618 0.034 MgCO3 8.721e-004 9.432e-004 -3.059 -3.025 0.034 MgHCO3+ 5.703e-004 4.173e-004 -3.244 -3.380 -0.136 MgOH+ 2.135e-005 1.562e-005 -4.671 -4.806 -0.136 N(-3) 2.944e-007 NH4+ 2.430e-007 1.530e-007 -6.614 -6.815 -0.201 NH3 4.763e-008 5.152e-008 -7.322 -7.288 0.034 NH4SO4- 3.766e-009 2.756e-009 -8.424 -8.560 -0.136 N(0) 9.994e-004 N2 4.997e-004 5.404e-004 -3.301 -3.267 0.034 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -55.705 -55.893 -0.189 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -76.314 -76.503 -0.189 Na 2.426e-001 Na+ 2.399e-001 1.727e-001 -0.620 -0.763 -0.143 NaSO4- 1.655e-003 1.211e-003 -2.781 -2.917 -0.136 NaCO3- 5.910e-004 4.324e-004 -3.228 -3.364 -0.136 NaHCO3 4.357e-004 4.712e-004 -3.361 -3.327 0.034 NaOH 6.175e-007 6.678e-007 -6.209 -6.175 0.034 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -70.193 -70.159 0.034 S(-2) 2.312e-010 HS- 2.291e-010 1.521e-010 -9.640 -9.818 -0.178 H2S 2.080e-012 2.250e-012 -11.682 -11.648 0.034 S-2 4.393e-014 1.085e-014 -13.357 -13.964 -0.607 Fe(HS)2 4.770e-015 5.158e-015 -14.322 -14.287 0.034 Fe(HS)3- 1.167e-022 8.542e-023 -21.933 -22.068 -0.136 S(6) 1.016e-002 SO4-2 5.839e-003 1.398e-003 -2.234 -2.854 -0.621 MgSO4 2.229e-003 2.410e-003 -2.652 -2.618 0.034 NaSO4- 1.655e-003 1.211e-003 -2.781 -2.917 -0.136 CaSO4 3.345e-004 3.618e-004 -3.476 -3.442 0.034 FeSO4 5.754e-005 6.223e-005 -4.240 -4.206 0.034 KSO4- 4.727e-005 3.459e-005 -4.325 -4.461 -0.136 NH4SO4- 3.766e-009 2.756e-009 -8.424 -8.560 -0.136 HSO4- 3.144e-010 2.301e-010 -9.502 -9.638 -0.136 CaHSO4+ 4.902e-012 3.587e-012 -11.310 -11.445 -0.136 FeHSO4+ 9.460e-013 6.922e-013 -12.024 -12.160 -0.136 FeSO4+ 8.138e-021 5.955e-021 -20.089 -20.225 -0.136 Fe(SO4)2- 2.490e-022 1.822e-022 -21.604 -21.739 -0.136 FeHSO4+2 9.413e-029 2.698e-029 -28.026 -28.569 -0.543 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.38 -5.74 -4.36 CaSO4 Aragonite 1.58 -6.76 -8.34 CaCO3 Calcite 1.72 -6.76 -8.48 CaCO3 CH4(g) -9.33 -53.26 -43.93 CH4 CO2(g) -3.26 -21.41 -18.15 CO2 Dolomite 4.33 -12.76 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -0.73 -38.30 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -1.17 -5.75 -4.58 CaSO4:2H2O H2(g) -7.96 -7.96 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -10.65 -52.24 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl Hematite 13.80 35.83 22.03 Fe2O3 Jarosite-K -10.58 19.27 29.85 KFe3(SO4)2(OH)6 Mackinawite -0.00 -38.30 -38.30 FeS Melanterite -4.28 -6.49 -2.21 FeSO4:7H2O N2(g) -0.01 -3.27 -3.26 N2 NH3(g) -9.06 -13.58 -4.52 NH3 O2(g) -67.20 15.92 83.12 O2 Pyrite 3.21 -82.57 -85.78 FeS2 Siderite 3.42 -7.47 -10.89 FeCO3 Sulfur -8.57 -44.27 -35.71 S Reaction step 4. Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 2.000e-002 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) -0.00 17.91 17.91 1.000e-001 8.730e-002-1.270e-002 Mackinawite 0.00 -38.30 -38.30 0.000e+000 9.062e-003 9.062e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.108e-002 2.109e-002 Ca 5.327e-003 5.330e-003 Cl 2.827e-001 2.829e-001 Fe 3.631e-003 3.634e-003 K 5.286e-003 5.289e-003 Mg 2.752e-002 2.753e-002 N 1.999e-003 2.000e-003 Na 2.426e-001 2.427e-001 S 5.564e-003 5.567e-003 ----------------------------Description of solution---------------------------- pH = 8.709 Charge balance pe = -4.742 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.393e-001 Mass of water (kg) = 1.001e+000 Total alkalinity (eq/kg) = 2.658e-002 Total CO2 (mol/kg) = 2.108e-002 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 28 Total H = 1.110975e+002 Total O = 5.562650e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 7.634e-006 5.070e-006 -5.117 -5.295 -0.178 H+ 2.513e-009 1.955e-009 -8.600 -8.709 -0.109 H2O 5.551e+001 9.901e-001 1.744 -0.004 0.000 C(-4) 1.750e-012 CH4 1.750e-012 1.892e-012 -11.757 -11.723 0.034 C(4) 2.108e-002 HCO3- 1.303e-002 9.309e-003 -1.885 -2.031 -0.146 FeCO3 1.714e-003 1.853e-003 -2.766 -2.732 0.034 MgCO3 1.445e-003 1.562e-003 -2.840 -2.806 0.034 MgHCO3+ 1.091e-003 7.983e-004 -2.962 -3.098 -0.136 NaCO3- 9.814e-004 7.181e-004 -3.008 -3.144 -0.136 CO3-2 8.566e-004 2.233e-004 -3.067 -3.651 -0.584 NaHCO3 8.360e-004 9.040e-004 -3.078 -3.044 0.034 FeHCO3+ 4.400e-004 3.220e-004 -3.357 -3.492 -0.136 CaCO3 4.393e-004 4.750e-004 -3.357 -3.323 0.034 CaHCO3+ 2.104e-004 1.504e-004 -3.677 -3.823 -0.146 CO2 3.822e-005 4.132e-005 -4.418 -4.384 0.034 Ca 5.327e-003 Ca+2 4.498e-003 1.266e-003 -2.347 -2.898 -0.551 CaCO3 4.393e-004 4.750e-004 -3.357 -3.323 0.034 CaHCO3+ 2.104e-004 1.504e-004 -3.677 -3.823 -0.146 CaSO4 1.788e-004 1.934e-004 -3.748 -3.714 0.034 CaOH+ 1.454e-007 1.064e-007 -6.837 -6.973 -0.136 CaHSO4+ 3.026e-012 2.214e-012 -11.519 -11.655 -0.136 Cl 2.827e-001 Cl- 2.826e-001 1.899e-001 -0.549 -0.722 -0.173 FeCl+ 1.239e-004 9.066e-005 -3.907 -4.043 -0.136 FeCl+2 1.197e-020 3.434e-021 -19.922 -20.464 -0.543 FeCl2+ 3.980e-021 2.912e-021 -20.400 -20.536 -0.136 FeCl3 5.114e-023 5.530e-023 -22.291 -22.257 0.034 Fe(2) 3.631e-003 FeCO3 1.714e-003 1.853e-003 -2.766 -2.732 0.034 Fe+2 1.235e-003 3.459e-004 -2.908 -3.461 -0.553 FeHCO3+ 4.400e-004 3.220e-004 -3.357 -3.492 -0.136 FeCl+ 1.239e-004 9.066e-005 -3.907 -4.043 -0.136 FeOH+ 7.570e-005 5.540e-005 -4.121 -4.257 -0.136 FeSO4 4.355e-005 4.709e-005 -4.361 -4.327 0.034 FeHSO4+ 8.268e-013 6.050e-013 -12.083 -12.218 -0.136 Fe(HS)2 4.606e-015 4.980e-015 -14.337 -14.303 0.034 Fe(HS)3- 9.420e-023 6.893e-023 -22.026 -22.162 -0.136 Fe(3) 3.379e-008 Fe(OH)3 1.982e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)4- 1.353e-008 9.899e-009 -7.869 -8.004 -0.136 Fe(OH)2+ 4.488e-010 3.284e-010 -9.348 -9.484 -0.136 FeOH+2 6.829e-015 1.958e-015 -14.166 -14.708 -0.543 FeCl+2 1.197e-020 3.434e-021 -19.922 -20.464 -0.543 FeSO4+ 6.869e-021 5.027e-021 -20.163 -20.299 -0.136 Fe+3 5.735e-021 5.988e-022 -20.241 -21.223 -0.981 FeCl2+ 3.980e-021 2.912e-021 -20.400 -20.536 -0.136 Fe(SO4)2- 1.151e-022 8.419e-023 -21.939 -22.075 -0.136 FeCl3 5.114e-023 5.530e-023 -22.291 -22.257 0.034 Fe2(OH)2+4 1.527e-026 1.032e-028 -25.816 -27.986 -2.170 FeHSO4+2 9.176e-029 2.631e-029 -28.037 -28.580 -0.543 Fe3(OH)4+5 1.741e-032 7.082e-036 -31.759 -35.150 -3.391 H(0) 1.522e-011 H2 7.612e-012 8.231e-012 -11.119 -11.085 0.034 K 5.286e-003 K+ 5.260e-003 3.534e-003 -2.279 -2.452 -0.173 KSO4- 2.598e-005 1.901e-005 -4.585 -4.721 -0.136 KOH 5.741e-009 6.207e-009 -8.241 -8.207 0.034 Mg 2.752e-002 Mg+2 2.375e-002 7.330e-003 -1.624 -2.135 -0.510 MgCO3 1.445e-003 1.562e-003 -2.840 -2.806 0.034 MgSO4 1.217e-003 1.315e-003 -2.915 -2.881 0.034 MgHCO3+ 1.091e-003 7.983e-004 -2.962 -3.098 -0.136 MgOH+ 1.842e-005 1.348e-005 -4.735 -4.870 -0.136 N(-3) 5.188e-007 NH4+ 4.403e-007 2.773e-007 -6.356 -6.557 -0.201 NH3 7.478e-008 8.085e-008 -7.126 -7.092 0.034 NH4SO4- 3.738e-009 2.735e-009 -8.427 -8.563 -0.136 N(0) 1.998e-003 N2 9.991e-004 1.080e-003 -3.000 -2.966 0.034 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -55.663 -55.851 -0.189 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -76.302 -76.491 -0.189 Na 2.426e-001 Na+ 2.398e-001 1.727e-001 -0.620 -0.763 -0.143 NaCO3- 9.814e-004 7.181e-004 -3.008 -3.144 -0.136 NaSO4- 9.055e-004 6.626e-004 -3.043 -3.179 -0.136 NaHCO3 8.360e-004 9.040e-004 -3.078 -3.044 0.034 NaOH 5.344e-007 5.779e-007 -6.272 -6.238 0.034 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -70.253 -70.220 0.034 S(-2) 1.934e-010 HS- 1.914e-010 1.271e-010 -9.718 -9.896 -0.178 H2S 2.009e-012 2.172e-012 -11.697 -11.663 0.034 S-2 3.175e-014 7.854e-015 -13.498 -14.105 -0.607 Fe(HS)2 4.606e-015 4.980e-015 -14.337 -14.303 0.034 Fe(HS)3- 9.420e-023 6.893e-023 -22.026 -22.162 -0.136 S(6) 5.564e-003 SO4-2 3.193e-003 7.656e-004 -2.496 -3.116 -0.620 MgSO4 1.217e-003 1.315e-003 -2.915 -2.881 0.034 NaSO4- 9.055e-004 6.626e-004 -3.043 -3.179 -0.136 CaSO4 1.788e-004 1.934e-004 -3.748 -3.714 0.034 FeSO4 4.355e-005 4.709e-005 -4.361 -4.327 0.034 KSO4- 2.598e-005 1.901e-005 -4.585 -4.721 -0.136 NH4SO4- 3.738e-009 2.735e-009 -8.427 -8.563 -0.136 HSO4- 1.988e-010 1.455e-010 -9.702 -9.837 -0.136 CaHSO4+ 3.026e-012 2.214e-012 -11.519 -11.655 -0.136 FeHSO4+ 8.268e-013 6.050e-013 -12.083 -12.218 -0.136 FeSO4+ 6.869e-021 5.027e-021 -20.163 -20.299 -0.136 Fe(SO4)2- 1.151e-022 8.419e-023 -21.939 -22.075 -0.136 FeHSO4+2 9.176e-029 2.631e-029 -28.037 -28.580 -0.543 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.65 -6.01 -4.36 CaSO4 Aragonite 1.79 -6.55 -8.34 CaCO3 Calcite 1.93 -6.55 -8.48 CaCO3 CH4(g) -8.86 -52.79 -43.93 CH4 CO2(g) -2.92 -21.06 -18.15 CO2 Dolomite 4.76 -12.33 -17.09 CaMg(CO3)2 Fe(OH)3(a) -0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -0.73 -38.30 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -1.44 -6.02 -4.58 CaSO4:2H2O H2(g) -7.93 -7.93 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -10.67 -52.25 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl Hematite 13.80 35.84 22.03 Fe2O3 Jarosite-K -10.91 18.94 29.85 KFe3(SO4)2(OH)6 Mackinawite 0.00 -38.30 -38.30 FeS Melanterite -4.40 -6.61 -2.21 FeSO4:7H2O N2(g) 0.29 -2.97 -3.26 N2 NH3(g) -8.86 -13.39 -4.52 NH3 O2(g) -67.26 15.86 83.12 O2 Pyrite 3.16 -82.62 -85.78 FeS2 Siderite 3.78 -7.11 -10.89 FeCO3 Sulfur -8.61 -44.32 -35.71 S Reaction step 5. Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 3.000e-002 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) 0.00 17.91 17.91 1.000e-001 8.085e-002-1.915e-002 Mackinawite -0.00 -38.30 -38.30 0.000e+000 1.363e-002 1.363e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.106e-002 3.109e-002 Ca 5.325e-003 5.330e-003 Cl 2.826e-001 2.829e-001 Fe 5.518e-003 5.523e-003 K 5.284e-003 5.289e-003 Mg 2.751e-002 2.753e-002 N 2.997e-003 3.000e-003 Na 2.425e-001 2.427e-001 S 9.984e-004 9.993e-004 ----------------------------Description of solution---------------------------- pH = 8.709 Charge balance pe = -4.824 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.380e-001 Mass of water (kg) = 1.001e+000 Total alkalinity (eq/kg) = 3.947e-002 Total CO2 (mol/kg) = 3.106e-002 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 46 Total H = 1.111399e+002 Total O = 5.565587e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 7.623e-006 5.065e-006 -5.118 -5.295 -0.178 H+ 2.514e-009 1.957e-009 -8.600 -8.709 -0.109 H2O 5.551e+001 9.900e-001 1.744 -0.004 0.000 C(-4) 1.162e-011 CH4 1.162e-011 1.256e-011 -10.935 -10.901 0.034 C(4) 3.106e-002 HCO3- 1.882e-002 1.345e-002 -1.725 -1.871 -0.146 FeCO3 3.000e-003 3.243e-003 -2.523 -2.489 0.034 MgCO3 2.077e-003 2.245e-003 -2.683 -2.649 0.034 MgHCO3+ 1.569e-003 1.148e-003 -2.804 -2.940 -0.136 NaCO3- 1.416e-003 1.036e-003 -2.849 -2.985 -0.136 CO3-2 1.235e-003 3.224e-004 -2.908 -3.492 -0.583 NaHCO3 1.208e-003 1.306e-003 -2.918 -2.884 0.034 FeHCO3+ 7.707e-004 5.640e-004 -3.113 -3.249 -0.136 CaCO3 6.181e-004 6.681e-004 -3.209 -3.175 0.034 CaHCO3+ 2.962e-004 2.117e-004 -3.528 -3.674 -0.146 CO2 5.529e-005 5.977e-005 -4.257 -4.224 0.034 Ca 5.325e-003 Ca+2 4.380e-003 1.234e-003 -2.359 -2.909 -0.550 CaCO3 6.181e-004 6.681e-004 -3.209 -3.175 0.034 CaHCO3+ 2.962e-004 2.117e-004 -3.528 -3.674 -0.146 CaSO4 3.132e-005 3.385e-005 -4.504 -4.470 0.034 CaOH+ 1.416e-007 1.036e-007 -6.849 -6.985 -0.136 CaHSO4+ 5.302e-013 3.880e-013 -12.276 -12.411 -0.136 Cl 2.826e-001 Cl- 2.824e-001 1.899e-001 -0.549 -0.722 -0.172 FeCl+ 1.502e-004 1.099e-004 -3.823 -3.959 -0.136 FeCl+2 1.201e-020 3.444e-021 -19.920 -20.463 -0.542 FeCl2+ 3.992e-021 2.922e-021 -20.399 -20.534 -0.136 FeCl3 5.132e-023 5.548e-023 -22.290 -22.256 0.034 Fe(2) 5.517e-003 FeCO3 3.000e-003 3.243e-003 -2.523 -2.489 0.034 Fe+2 1.495e-003 4.193e-004 -2.825 -3.377 -0.552 FeHCO3+ 7.707e-004 5.640e-004 -3.113 -3.249 -0.136 FeCl+ 1.502e-004 1.099e-004 -3.823 -3.959 -0.136 FeOH+ 9.168e-005 6.710e-005 -4.038 -4.173 -0.136 FeSO4 9.487e-006 1.026e-005 -5.023 -4.989 0.034 FeHSO4+ 1.802e-013 1.319e-013 -12.744 -12.880 -0.136 Fe(HS)2 3.807e-015 4.115e-015 -14.419 -14.386 0.034 Fe(HS)3- 6.426e-023 4.702e-023 -22.192 -22.328 -0.136 Fe(3) 3.379e-008 Fe(OH)3 1.982e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)4- 1.351e-008 9.888e-009 -7.869 -8.005 -0.136 Fe(OH)2+ 4.492e-010 3.288e-010 -9.348 -9.483 -0.136 FeOH+2 6.841e-015 1.962e-015 -14.165 -14.707 -0.542 FeCl+2 1.201e-020 3.444e-021 -19.920 -20.463 -0.542 Fe+3 5.743e-021 6.007e-022 -20.241 -21.221 -0.981 FeCl2+ 3.992e-021 2.922e-021 -20.399 -20.534 -0.136 FeSO4+ 1.238e-021 9.057e-022 -20.907 -21.043 -0.136 FeCl3 5.132e-023 5.548e-023 -22.290 -22.256 0.034 Fe(SO4)2- 3.723e-024 2.725e-024 -23.429 -23.565 -0.136 Fe2(OH)2+4 1.531e-026 1.036e-028 -25.815 -27.984 -2.170 FeHSO4+2 1.654e-029 4.745e-030 -28.781 -29.324 -0.542 Fe3(OH)4+5 1.747e-032 7.118e-036 -31.758 -35.148 -3.390 H(0) 2.229e-011 H2 1.115e-011 1.205e-011 -10.953 -10.919 0.034 K 5.284e-003 K+ 5.279e-003 3.549e-003 -2.277 -2.450 -0.172 KSO4- 4.686e-006 3.429e-006 -5.329 -5.465 -0.136 KOH 5.760e-009 6.227e-009 -8.240 -8.206 0.034 Mg 2.751e-002 Mg+2 2.362e-002 7.297e-003 -1.627 -2.137 -0.510 MgCO3 2.077e-003 2.245e-003 -2.683 -2.649 0.034 MgHCO3+ 1.569e-003 1.148e-003 -2.804 -2.940 -0.136 MgSO4 2.176e-004 2.352e-004 -3.662 -3.628 0.034 MgOH+ 1.832e-005 1.341e-005 -4.737 -4.873 -0.136 N(-3) 1.118e-006 NH4+ 9.548e-007 6.018e-007 -6.020 -6.221 -0.200 NH3 1.622e-007 1.753e-007 -6.790 -6.756 0.034 NH4SO4- 1.457e-009 1.066e-009 -8.837 -8.972 -0.136 N(0) 2.996e-003 N2 1.498e-003 1.619e-003 -2.824 -2.791 0.034 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -55.824 -56.012 -0.188 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -76.629 -76.817 -0.188 Na 2.425e-001 Na+ 2.397e-001 1.726e-001 -0.620 -0.763 -0.143 NaCO3- 1.416e-003 1.036e-003 -2.849 -2.985 -0.136 NaHCO3 1.208e-003 1.306e-003 -2.918 -2.884 0.034 NaSO4- 1.626e-004 1.190e-004 -3.789 -3.925 -0.136 NaOH 5.339e-007 5.771e-007 -6.273 -6.239 0.034 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -70.584 -70.551 0.034 S(-2) 1.596e-010 HS- 1.579e-010 1.049e-010 -9.802 -9.979 -0.178 H2S 1.661e-012 1.795e-012 -11.780 -11.746 0.034 S-2 2.615e-014 6.478e-015 -13.583 -14.189 -0.606 Fe(HS)2 3.807e-015 4.115e-015 -14.419 -14.386 0.034 Fe(HS)3- 6.426e-023 4.702e-023 -22.192 -22.328 -0.136 S(6) 9.984e-004 SO4-2 5.727e-004 1.375e-004 -3.242 -3.862 -0.620 MgSO4 2.176e-004 2.352e-004 -3.662 -3.628 0.034 NaSO4- 1.626e-004 1.190e-004 -3.789 -3.925 -0.136 CaSO4 3.132e-005 3.385e-005 -4.504 -4.470 0.034 FeSO4 9.487e-006 1.026e-005 -5.023 -4.989 0.034 KSO4- 4.686e-006 3.429e-006 -5.329 -5.465 -0.136 NH4SO4- 1.457e-009 1.066e-009 -8.837 -8.972 -0.136 HSO4- 3.575e-011 2.616e-011 -10.447 -10.582 -0.136 CaHSO4+ 5.302e-013 3.880e-013 -12.276 -12.411 -0.136 FeHSO4+ 1.802e-013 1.319e-013 -12.744 -12.880 -0.136 FeSO4+ 1.238e-021 9.057e-022 -20.907 -21.043 -0.136 Fe(SO4)2- 3.723e-024 2.725e-024 -23.429 -23.565 -0.136 FeHSO4+2 1.654e-029 4.745e-030 -28.781 -29.324 -0.542 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.41 -6.77 -4.36 CaSO4 Aragonite 1.94 -6.40 -8.34 CaCO3 Calcite 2.08 -6.40 -8.48 CaCO3 CH4(g) -8.04 -51.97 -43.93 CH4 CO2(g) -2.76 -20.90 -18.15 CO2 Dolomite 5.06 -12.03 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -0.73 -38.30 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -2.20 -6.78 -4.58 CaSO4:2H2O H2(g) -7.77 -7.77 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -10.75 -52.34 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl Hematite 13.80 35.84 22.03 Fe2O3 Jarosite-K -12.40 17.45 29.85 KFe3(SO4)2(OH)6 Mackinawite -0.00 -38.30 -38.30 FeS Melanterite -5.06 -7.27 -2.21 FeSO4:7H2O N2(g) 0.47 -2.79 -3.26 N2 NH3(g) -8.53 -13.05 -4.52 NH3 O2(g) -67.59 15.53 83.12 O2 Pyrite 2.91 -82.87 -85.78 FeS2 Siderite 4.02 -6.87 -10.89 FeCO3 Sulfur -8.86 -44.57 -35.71 S Reaction step 6. WARNING: Maximum iterations exceeded, 100 Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 4.000e-002 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) 0.00 17.91 17.91 1.000e-001 7.093e-002-2.907e-002 Mackinawite -0.00 -38.30 -38.30 0.000e+000 1.463e-002 1.463e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.104e-002 4.109e-002 Ca 5.323e-003 5.330e-003 Cl 2.825e-001 2.829e-001 Fe 1.442e-002 1.444e-002 K 5.282e-003 5.289e-003 Mg 2.750e-002 2.753e-002 N 3.995e-003 4.000e-003 Na 2.424e-001 2.427e-001 S 3.479e-011 3.484e-011 ----------------------------Description of solution---------------------------- pH = 9.160 Charge balance pe = -6.394 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.358e-001 Mass of water (kg) = 1.001e+000 Total alkalinity (eq/kg) = 6.037e-002 Total CO2 (mol/kg) = 3.832e-002 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 53 Total H = 1.111926e+002 Total O = 5.569561e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 2.155e-005 1.433e-005 -4.666 -4.844 -0.177 H+ 8.881e-010 6.913e-010 -9.052 -9.160 -0.109 H2O 5.551e+001 9.898e-001 1.744 -0.004 0.000 C(-4) 2.716e-003 CH4 2.716e-003 2.934e-003 -2.566 -2.533 0.034 C(4) 3.832e-002 HCO3- 1.397e-002 9.992e-003 -1.855 -2.000 -0.146 FeCO3 1.036e-002 1.119e-002 -1.985 -1.951 0.034 MgCO3 4.116e-003 4.447e-003 -2.385 -2.352 0.034 NaCO3- 2.964e-003 2.169e-003 -2.528 -2.664 -0.136 CO3-2 2.591e-003 6.779e-004 -2.587 -3.169 -0.582 CaCO3 1.175e-003 1.269e-003 -2.930 -2.897 0.034 MgHCO3+ 1.098e-003 8.038e-004 -2.959 -3.095 -0.136 FeHCO3+ 9.396e-004 6.877e-004 -3.027 -3.163 -0.136 NaHCO3 8.937e-004 9.656e-004 -3.049 -3.015 0.034 CaHCO3+ 1.986e-004 1.421e-004 -3.702 -3.848 -0.146 CO2 1.452e-005 1.569e-005 -4.838 -4.804 0.034 Ca 5.323e-003 Ca+2 3.950e-003 1.114e-003 -2.403 -2.953 -0.550 CaCO3 1.175e-003 1.269e-003 -2.930 -2.897 0.034 CaHCO3+ 1.986e-004 1.421e-004 -3.702 -3.848 -0.146 CaOH+ 3.618e-007 2.648e-007 -6.442 -6.577 -0.136 CaSO4 1.937e-014 2.093e-014 -13.713 -13.679 0.034 CaHSO4+ 1.158e-022 8.477e-023 -21.936 -22.072 -0.136 Cl 2.825e-001 Cl- 2.822e-001 1.899e-001 -0.549 -0.722 -0.172 FeCl+ 2.465e-004 1.804e-004 -3.608 -3.744 -0.136 FeCl+2 5.296e-022 1.520e-022 -21.276 -21.818 -0.542 FeCl2+ 1.761e-022 1.289e-022 -21.754 -21.890 -0.136 FeCl3 2.265e-024 2.448e-024 -23.645 -23.611 0.034 Fe(2) 1.442e-002 FeCO3 1.036e-002 1.119e-002 -1.985 -1.951 0.034 Fe+2 2.449e-003 6.882e-004 -2.611 -3.162 -0.551 FeHCO3+ 9.396e-004 6.877e-004 -3.027 -3.163 -0.136 FeOH+ 4.258e-004 3.116e-004 -3.371 -3.506 -0.136 FeCl+ 2.465e-004 1.804e-004 -3.608 -3.744 -0.136 FeSO4 1.066e-014 1.152e-014 -13.972 -13.938 0.034 Fe(HS)2 2.897e-016 3.130e-016 -15.538 -15.504 0.034 FeHSO4+ 7.153e-023 5.235e-023 -22.146 -22.281 -0.136 Fe(HS)3- 1.052e-024 7.700e-025 -23.978 -24.113 -0.136 Fe(3) 5.823e-008 Fe(OH)4- 3.823e-008 2.798e-008 -7.418 -7.553 -0.136 Fe(OH)3 1.983e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)2+ 1.587e-010 1.162e-010 -9.799 -9.935 -0.136 FeOH+2 8.538e-016 2.450e-016 -15.069 -15.611 -0.542 FeCl+2 5.296e-022 1.520e-022 -21.276 -21.818 -0.542 Fe+3 2.527e-022 2.650e-023 -21.597 -22.577 -0.979 FeCl2+ 1.761e-022 1.289e-022 -21.754 -21.890 -0.136 FeCl3 2.265e-024 2.448e-024 -23.645 -23.611 0.034 Fe2(OH)2+4 2.383e-028 1.616e-030 -27.623 -29.792 -2.169 FeSO4+ 3.738e-032 2.736e-032 -31.427 -31.563 -0.136 Fe3(OH)4+5 9.596e-035 3.921e-038 -34.018 -37.407 -3.389 FeHSO4+2 1.765e-040 0.000e+000 -39.753 -40.295 -0.542 Fe(SO4)2- 0.000e+000 0.000e+000 -43.114 -43.249 -0.136 H(0) 3.851e-009 H2 1.926e-009 2.081e-009 -8.715 -8.682 0.034 K 5.282e-003 K+ 5.282e-003 3.553e-003 -2.277 -2.449 -0.172 KOH 1.633e-008 1.764e-008 -7.787 -7.753 0.034 KSO4- 3.212e-015 2.351e-015 -14.493 -14.629 -0.136 Mg 2.750e-002 Mg+2 2.223e-002 6.875e-003 -1.653 -2.163 -0.510 MgCO3 4.116e-003 4.447e-003 -2.385 -2.352 0.034 MgHCO3+ 1.098e-003 8.038e-004 -2.959 -3.095 -0.136 MgOH+ 4.883e-005 3.574e-005 -4.311 -4.447 -0.136 MgSO4 1.404e-013 1.517e-013 -12.852 -12.819 0.034 N(-3) 1.111e-003 NH4+ 7.501e-004 4.733e-004 -3.125 -3.325 -0.200 NH3 3.612e-004 3.902e-004 -3.442 -3.409 0.034 NH4SO4- 7.843e-016 5.741e-016 -15.105 -15.241 -0.136 N(0) 2.883e-003 N2 1.442e-003 1.558e-003 -2.841 -2.808 0.034 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -58.737 -58.925 -0.188 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -81.779 -81.967 -0.188 Na 2.424e-001 Na+ 2.385e-001 1.718e-001 -0.622 -0.765 -0.142 NaCO3- 2.964e-003 2.169e-003 -2.528 -2.664 -0.136 NaHCO3 8.937e-004 9.656e-004 -3.049 -3.015 0.034 NaOH 1.505e-006 1.626e-006 -5.823 -5.789 0.034 NaSO4- 1.108e-013 8.109e-014 -12.956 -13.091 -0.136 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -75.059 -75.025 0.034 S(-2) 3.411e-011 HS- 3.397e-011 2.259e-011 -10.469 -10.646 -0.177 H2S 1.264e-013 1.365e-013 -12.898 -12.865 0.034 S-2 1.590e-014 3.947e-015 -13.799 -14.404 -0.605 Fe(HS)2 2.897e-016 3.130e-016 -15.538 -15.504 0.034 Fe(HS)3- 1.052e-024 7.700e-025 -23.978 -24.113 -0.136 S(6) 6.764e-013 SO4-2 3.911e-013 9.415e-014 -12.408 -13.026 -0.618 MgSO4 1.404e-013 1.517e-013 -12.852 -12.819 0.034 NaSO4- 1.108e-013 8.109e-014 -12.956 -13.091 -0.136 CaSO4 1.937e-014 2.093e-014 -13.713 -13.679 0.034 FeSO4 1.066e-014 1.152e-014 -13.972 -13.938 0.034 KSO4- 3.212e-015 2.351e-015 -14.493 -14.629 -0.136 NH4SO4- 7.843e-016 5.741e-016 -15.105 -15.241 -0.136 HSO4- 8.645e-021 6.328e-021 -20.063 -20.199 -0.136 CaHSO4+ 1.158e-022 8.477e-023 -21.936 -22.072 -0.136 FeHSO4+ 7.153e-023 5.235e-023 -22.146 -22.281 -0.136 FeSO4+ 3.738e-032 2.736e-032 -31.427 -31.563 -0.136 FeHSO4+2 1.765e-040 0.000e+000 -39.753 -40.295 -0.542 Fe(SO4)2- 0.000e+000 0.000e+000 -43.114 -43.249 -0.136 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -11.62 -15.98 -4.36 CaSO4 Aragonite 2.21 -6.12 -8.34 CaCO3 Calcite 2.36 -6.12 -8.48 CaCO3 CH4(g) 0.33 -43.60 -43.93 CH4 CO2(g) -3.34 -21.49 -18.15 CO2 Dolomite 5.64 -11.45 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -0.73 -38.30 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -11.41 -15.99 -4.58 CaSO4:2H2O H2(g) -5.53 -5.53 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -11.87 -53.46 -41.59 H2S Halite -3.07 -1.49 1.58 NaCl Hematite 13.80 35.84 22.03 Fe2O3 Jarosite-K -32.09 -2.24 29.85 KFe3(SO4)2(OH)6 Mackinawite -0.00 -38.30 -38.30 FeS Melanterite -14.01 -16.22 -2.21 FeSO4:7H2O N2(g) 0.45 -2.81 -3.26 N2 NH3(g) -5.18 -9.70 -4.52 NH3 O2(g) -72.07 11.05 83.12 O2 Pyrite -0.44 -86.22 -85.78 FeS2 Siderite 4.56 -6.33 -10.89 FeCO3 Sulfur -12.21 -47.92 -35.71 S Reaction step 7. Using solution 3. Solution after simulation 2. Using pure phase assemblage 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 5.000e-002 moles of the following reaction have been added: Relative Reactant moles CH2O 1.00 NH3 0.10 Relative Element moles C 1.00 H 2.30 N 0.10 O 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Fe(OH)3(a) 0.00 17.91 17.91 1.000e-001 6.672e-002-3.328e-002 Mackinawite 0.00 -38.30 -38.30 0.000e+000 1.463e-002 1.463e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.102e-002 5.109e-002 Ca 5.323e-003 5.330e-003 Cl 2.825e-001 2.829e-001 Fe 1.863e-002 1.865e-002 K 5.281e-003 5.289e-003 Mg 2.749e-002 2.753e-002 N 4.993e-003 5.000e-003 Na 2.424e-001 2.427e-001 S 2.915e-011 2.920e-011 ----------------------------Description of solution---------------------------- pH = 9.134 Charge balance pe = -6.414 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.379e-001 Mass of water (kg) = 1.001e+000 Total alkalinity (eq/kg) = 6.937e-002 Total CO2 (mol/kg) = 4.368e-002 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 39 Total H = 1.112283e+002 Total O = 5.571826e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 2.030e-005 1.349e-005 -4.693 -4.870 -0.177 H+ 9.440e-010 7.346e-010 -9.025 -9.134 -0.109 H2O 5.551e+001 9.896e-001 1.744 -0.005 0.000 C(-4) 7.337e-003 CH4 7.337e-003 7.931e-003 -2.134 -2.101 0.034 C(4) 4.368e-002 HCO3- 1.537e-002 1.099e-002 -1.813 -1.959 -0.146 FeCO3 1.344e-002 1.453e-002 -1.872 -1.838 0.034 MgCO3 4.215e-003 4.556e-003 -2.375 -2.341 0.034 NaCO3- 3.063e-003 2.242e-003 -2.514 -2.649 -0.136 CO3-2 2.686e-003 7.014e-004 -2.571 -3.154 -0.583 FeHCO3+ 1.296e-003 9.487e-004 -2.887 -3.023 -0.136 CaCO3 1.200e-003 1.297e-003 -2.921 -2.887 0.034 MgHCO3+ 1.196e-003 8.751e-004 -2.922 -3.058 -0.136 NaHCO3 9.810e-004 1.060e-003 -3.008 -2.975 0.034 CaHCO3+ 2.158e-004 1.543e-004 -3.666 -3.812 -0.146 CO2 1.696e-005 1.834e-005 -4.770 -4.737 0.034 Ca 5.323e-003 Ca+2 3.907e-003 1.101e-003 -2.408 -2.958 -0.550 CaCO3 1.200e-003 1.297e-003 -2.921 -2.887 0.034 CaHCO3+ 2.158e-004 1.543e-004 -3.666 -3.812 -0.146 CaOH+ 3.362e-007 2.461e-007 -6.473 -6.609 -0.136 CaSO4 6.589e-015 7.122e-015 -14.181 -14.147 0.034 CaHSO4+ 4.188e-023 3.065e-023 -22.378 -22.514 -0.136 Cl 2.825e-001 Cl- 2.821e-001 1.897e-001 -0.550 -0.722 -0.172 FeCl+ 3.089e-004 2.261e-004 -3.510 -3.646 -0.136 FeCl+2 6.355e-022 1.823e-022 -21.197 -21.739 -0.542 FeCl2+ 2.110e-022 1.545e-022 -21.676 -21.811 -0.136 FeCl3 2.710e-024 2.930e-024 -23.567 -23.533 0.034 Fe(2) 1.863e-002 FeCO3 1.344e-002 1.453e-002 -1.872 -1.838 0.034 Fe+2 3.078e-003 8.635e-004 -2.512 -3.064 -0.552 FeHCO3+ 1.296e-003 9.487e-004 -2.887 -3.023 -0.136 FeOH+ 5.027e-004 3.679e-004 -3.299 -3.434 -0.136 FeCl+ 3.089e-004 2.261e-004 -3.510 -3.646 -0.136 FeSO4 4.607e-015 4.980e-015 -14.337 -14.303 0.034 Fe(HS)2 2.606e-016 2.817e-016 -15.584 -15.550 0.034 FeHSO4+ 3.286e-023 2.405e-023 -22.483 -22.619 -0.136 Fe(HS)3- 8.021e-025 5.870e-025 -24.096 -24.231 -0.136 Fe(3) 5.597e-008 Fe(OH)4- 3.598e-008 2.633e-008 -7.444 -7.580 -0.136 Fe(OH)3 1.982e-008 2.143e-008 -7.703 -7.669 0.034 Fe(OH)2+ 1.687e-010 1.235e-010 -9.773 -9.908 -0.136 FeOH+2 9.650e-016 2.768e-016 -15.015 -15.558 -0.542 FeCl+2 6.355e-022 1.823e-022 -21.197 -21.739 -0.542 Fe+3 3.042e-022 3.182e-023 -21.517 -22.497 -0.980 FeCl2+ 2.110e-022 1.545e-022 -21.676 -21.811 -0.136 FeCl3 2.710e-024 2.930e-024 -23.567 -23.533 0.034 Fe2(OH)2+4 3.046e-028 2.062e-030 -27.516 -29.686 -2.170 FeSO4+ 1.546e-032 1.132e-032 -31.811 -31.946 -0.136 Fe3(OH)4+5 1.305e-034 5.319e-038 -33.884 -37.274 -3.390 FeHSO4+2 0.000e+000 0.000e+000 -40.110 -40.653 -0.542 Fe(SO4)2- 0.000e+000 0.000e+000 -43.960 -44.095 -0.136 H(0) 4.747e-009 H2 2.373e-009 2.565e-009 -8.625 -8.591 0.034 K 5.281e-003 K+ 5.281e-003 3.551e-003 -2.277 -2.450 -0.172 KOH 1.534e-008 1.659e-008 -7.814 -7.780 0.034 KSO4- 1.106e-015 8.091e-016 -14.956 -15.092 -0.136 Mg 2.749e-002 Mg+2 2.204e-002 6.807e-003 -1.657 -2.167 -0.510 MgCO3 4.215e-003 4.556e-003 -2.375 -2.341 0.034 MgHCO3+ 1.196e-003 8.751e-004 -2.922 -3.058 -0.136 MgOH+ 4.550e-005 3.330e-005 -4.342 -4.478 -0.136 MgSO4 4.788e-014 5.175e-014 -13.320 -13.286 0.034 N(-3) 1.697e-003 NH4+ 1.168e-003 7.365e-004 -2.932 -3.133 -0.200 NH3 5.286e-004 5.713e-004 -3.277 -3.243 0.034 NH4SO4- 4.205e-016 3.077e-016 -15.376 -15.512 -0.136 N(0) 3.296e-003 N2 1.648e-003 1.781e-003 -2.783 -2.749 0.034 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -58.870 -59.058 -0.188 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -82.004 -82.192 -0.188 Na 2.424e-001 Na+ 2.383e-001 1.716e-001 -0.623 -0.765 -0.143 NaCO3- 3.063e-003 2.242e-003 -2.514 -2.649 -0.136 NaHCO3 9.810e-004 1.060e-003 -3.008 -2.975 0.034 NaOH 1.413e-006 1.528e-006 -5.850 -5.816 0.034 NaSO4- 3.812e-014 2.790e-014 -13.419 -13.554 -0.136 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -75.241 -75.207 0.034 S(-2) 2.892e-011 HS- 2.879e-011 1.913e-011 -10.541 -10.718 -0.177 H2S 1.137e-013 1.229e-013 -12.944 -12.910 0.034 S-2 1.270e-014 3.146e-015 -13.896 -14.502 -0.606 Fe(HS)2 2.606e-016 2.817e-016 -15.584 -15.550 0.034 Fe(HS)3- 8.021e-025 5.870e-025 -24.096 -24.231 -0.136 S(6) 2.338e-013 SO4-2 1.350e-013 3.243e-014 -12.870 -13.489 -0.619 MgSO4 4.788e-014 5.175e-014 -13.320 -13.286 0.034 NaSO4- 3.812e-014 2.790e-014 -13.419 -13.554 -0.136 CaSO4 6.589e-015 7.122e-015 -14.181 -14.147 0.034 FeSO4 4.607e-015 4.980e-015 -14.337 -14.303 0.034 KSO4- 1.106e-015 8.091e-016 -14.956 -15.092 -0.136 NH4SO4- 4.205e-016 3.077e-016 -15.376 -15.512 -0.136 HSO4- 3.165e-021 2.316e-021 -20.500 -20.635 -0.136 CaHSO4+ 4.188e-023 3.065e-023 -22.378 -22.514 -0.136 FeHSO4+ 3.286e-023 2.405e-023 -22.483 -22.619 -0.136 FeSO4+ 1.546e-032 1.132e-032 -31.811 -31.946 -0.136 FeHSO4+2 0.000e+000 0.000e+000 -40.110 -40.653 -0.542 Fe(SO4)2- 0.000e+000 0.000e+000 -43.960 -44.095 -0.136 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -12.09 -16.45 -4.36 CaSO4 Aragonite 2.22 -6.11 -8.34 CaCO3 Calcite 2.37 -6.11 -8.48 CaCO3 CH4(g) 0.76 -43.17 -43.93 CH4 CO2(g) -3.27 -21.42 -18.15 CO2 Dolomite 5.66 -11.43 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.00 17.91 17.91 Fe(OH)3 FeS(ppt) -0.73 -38.30 -37.56 FeS Goethite 5.90 17.92 12.02 FeOOH Gypsum -11.88 -16.46 -4.58 CaSO4:2H2O H2(g) -5.44 -5.44 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -11.91 -53.50 -41.59 H2S Halite -3.07 -1.49 1.58 NaCl Hematite 13.80 35.84 22.03 Fe2O3 Jarosite-K -32.93 -3.08 29.85 KFe3(SO4)2(OH)6 Mackinawite 0.00 -38.30 -38.30 FeS Melanterite -14.38 -16.58 -2.21 FeSO4:7H2O N2(g) 0.51 -2.75 -3.26 N2 NH3(g) -5.01 -9.54 -4.52 NH3 O2(g) -72.25 10.87 83.12 O2 Pyrite -0.58 -86.36 -85.78 FeS2 Siderite 4.67 -6.22 -10.89 FeCO3 Sulfur -12.35 -48.06 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ ----------- End of run. -----------