Input file: H:\ntc\03\Tuesday\mix_sw.pqi Output file: H:\ntc\03\Tuesday\mix_sw.pqo Database file: C:\Program Files\USGS\Phreeqc Interactive 2.7\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 2.7\phreeqc.dat SOLUTION 1 Pure Water EQUILIBRIUM_PHASES 1 Calcite Dolomite CO2(g) -2.0 SAVE solution 1 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. ------------------------------------ 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 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 3. ------------------------------------ USE solution 2 EQUILIBRIUM_PHASES 2 Calcite 0 Dolomite 0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using pure phase assemblage 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.942e+000-5.753e-002 Dolomite 0.00 -17.09 -17.09 1.000e+001 1.003e+001 2.896e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.797e-003 1.797e-003 Ca 3.923e-002 3.923e-002 Cl 5.657e-001 5.657e-001 K 1.058e-002 1.058e-002 Mg 2.611e-002 2.611e-002 Na 4.854e-001 4.854e-001 S 2.926e-002 2.926e-002 ----------------------------Description of solution---------------------------- pH = 6.980 Charge balance pe = 10.908 Adjusted to redox equilibrium Activity of water = 0.981 Ionic strength = 6.766e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.636e-003 Total CO2 (mol/kg) = 1.797e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 7.966e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 8 Total H = 1.110144e+002 Total O = 5.562864e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.540e-007 9.381e-008 -6.812 -7.028 -0.215 H+ 1.386e-007 1.046e-007 -6.858 -6.980 -0.122 H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.460 -122.392 0.068 C(4) 1.797e-003 HCO3- 1.250e-003 8.440e-004 -2.903 -3.074 -0.170 CO2 1.733e-004 2.025e-004 -3.761 -3.694 0.068 CaHCO3+ 1.396e-004 9.430e-005 -3.855 -4.026 -0.170 NaHCO3 1.375e-004 1.607e-004 -3.862 -3.794 0.068 MgHCO3+ 8.571e-005 6.406e-005 -4.067 -4.193 -0.126 CaCO3 4.762e-006 5.565e-006 -5.322 -5.255 0.068 NaCO3- 3.191e-006 2.385e-006 -5.496 -5.622 -0.126 MgCO3 2.004e-006 2.341e-006 -5.698 -5.631 0.068 CO3-2 1.818e-006 3.783e-007 -5.741 -6.422 -0.682 Ca 3.923e-002 Ca+2 3.497e-002 8.757e-003 -1.456 -2.058 -0.601 CaSO4 4.117e-003 4.812e-003 -2.385 -2.318 0.068 CaHCO3+ 1.396e-004 9.430e-005 -3.855 -4.026 -0.170 CaCO3 4.762e-006 5.565e-006 -5.322 -5.255 0.068 CaOH+ 1.822e-008 1.362e-008 -7.739 -7.866 -0.126 CaHSO4+ 3.947e-009 2.949e-009 -8.404 -8.530 -0.126 Cl 5.657e-001 Cl- 5.657e-001 3.527e-001 -0.247 -0.453 -0.205 H(0) 2.027e-039 H2 1.014e-039 1.184e-039 -38.994 -38.926 0.068 K 1.058e-002 K+ 1.041e-002 6.490e-003 -1.983 -2.188 -0.205 KSO4- 1.680e-004 1.256e-004 -3.775 -3.901 -0.126 KOH 1.804e-010 2.109e-010 -9.744 -9.676 0.068 Mg 2.611e-002 Mg+2 2.244e-002 6.487e-003 -1.649 -2.188 -0.539 MgSO4 3.583e-003 4.187e-003 -2.446 -2.378 0.068 MgHCO3+ 8.571e-005 6.406e-005 -4.067 -4.193 -0.126 MgCO3 2.004e-006 2.341e-006 -5.698 -5.631 0.068 MgOH+ 2.953e-007 2.207e-007 -6.530 -6.656 -0.126 Na 4.854e-001 Na+ 4.790e-001 3.386e-001 -0.320 -0.470 -0.151 NaSO4- 6.253e-003 4.673e-003 -2.204 -2.330 -0.126 NaHCO3 1.375e-004 1.607e-004 -3.862 -3.794 0.068 NaCO3- 3.191e-006 2.385e-006 -5.496 -5.622 -0.126 NaOH 1.794e-008 2.097e-008 -7.746 -7.678 0.068 O(0) 4.889e-015 O2 2.445e-015 2.857e-015 -14.612 -14.544 0.068 S(-2) 0.000e+000 HS- 0.000e+000 0.000e+000 -118.747 -118.962 -0.215 H2S 0.000e+000 0.000e+000 -119.068 -119.001 0.068 S-2 0.000e+000 0.000e+000 -124.187 -124.900 -0.713 S(6) 2.926e-002 SO4-2 1.514e-002 2.754e-003 -1.820 -2.560 -0.740 NaSO4- 6.253e-003 4.673e-003 -2.204 -2.330 -0.126 CaSO4 4.117e-003 4.812e-003 -2.385 -2.318 0.068 MgSO4 3.583e-003 4.187e-003 -2.446 -2.378 0.068 KSO4- 1.680e-004 1.256e-004 -3.775 -3.901 -0.126 HSO4- 3.748e-008 2.801e-008 -7.426 -7.553 -0.126 CaHSO4+ 3.947e-009 2.949e-009 -8.404 -8.530 -0.126 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.26 -4.62 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -119.53 -163.46 -43.93 CH4 CO2(g) -2.23 -20.37 -18.15 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.05 -4.63 -4.58 CaSO4:2H2O H2(g) -35.78 -35.78 0.00 H2 H2O(g) -1.52 -0.01 1.51 H2O H2S(g) -118.00 -159.59 -41.59 H2S Halite -2.50 -0.92 1.58 NaCl O2(g) -11.58 71.54 83.12 O2 Sulfur -88.11 -123.82 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ EQUILIBRIUM_PHASES 2 Calcite 0 Dolomite 0 10 dis MIX 1 .75 2 .25 USE equilibrium_phases 2 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 1. Using pure phase assemblage 2. Mixture 1. 7.500e-001 Solution 1 Solution after simulation 1. 2.500e-001 Solution 2 -------------------------------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+001-2.470e-005 Dolomite 0.75 -16.34 -17.09 1.000e+001 1.000e+001 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.834e-003 3.834e-003 Ca 3.560e-003 3.560e-003 Cl 1.414e-001 1.414e-001 K 2.644e-003 2.644e-003 Mg 1.441e-002 1.441e-002 Na 1.214e-001 1.214e-001 S 7.315e-003 7.314e-003 ----------------------------Description of solution---------------------------- pH = 7.428 Charge balance pe = 10.357 Adjusted to redox equilibrium Activity of water = 0.995 Ionic strength = 1.757e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.670e-003 Total CO2 (mol/kg) = 3.834e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 1.992e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 14 Total H = 1.110129e+002 Total O = 5.554522e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 3.715e-007 2.666e-007 -6.430 -6.574 -0.144 H+ 4.654e-008 3.736e-008 -7.332 -7.428 -0.095 H2O 5.551e+001 9.950e-001 1.744 -0.002 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.582 -121.565 0.018 C(4) 3.834e-003 HCO3- 3.262e-003 2.461e-003 -2.486 -2.609 -0.122 CO2 1.995e-004 2.077e-004 -3.700 -3.682 0.018 MgHCO3+ 1.729e-004 1.301e-004 -3.762 -3.886 -0.124 NaHCO3 1.201e-004 1.250e-004 -3.921 -3.903 0.018 CaHCO3+ 4.464e-005 3.367e-005 -4.350 -4.473 -0.122 MgCO3 1.279e-005 1.332e-005 -4.893 -4.876 0.018 CO3-2 9.543e-006 3.089e-006 -5.020 -5.510 -0.490 NaCO3- 6.908e-006 5.197e-006 -5.161 -5.284 -0.124 CaCO3 5.344e-006 5.565e-006 -5.272 -5.255 0.018 Ca 3.560e-003 Ca+2 3.216e-003 1.072e-003 -2.493 -2.970 -0.477 CaSO4 2.947e-004 3.069e-004 -3.531 -3.513 0.018 CaHCO3+ 4.464e-005 3.367e-005 -4.350 -4.473 -0.122 CaCO3 5.344e-006 5.565e-006 -5.272 -5.255 0.018 CaOH+ 6.301e-009 4.740e-009 -8.201 -8.324 -0.124 CaHSO4+ 8.929e-011 6.718e-011 -10.049 -10.173 -0.124 Cl 1.414e-001 Cl- 1.414e-001 1.021e-001 -0.849 -0.991 -0.141 H(0) 3.667e-039 H2 1.833e-039 1.909e-039 -38.737 -38.719 0.018 K 2.644e-003 K+ 2.619e-003 1.891e-003 -2.582 -2.723 -0.141 KSO4- 2.533e-005 1.906e-005 -4.596 -4.720 -0.124 KOH 1.677e-010 1.746e-010 -9.775 -9.758 0.018 Mg 1.441e-002 Mg+2 1.276e-002 4.518e-003 -1.894 -2.345 -0.451 MgSO4 1.459e-003 1.519e-003 -2.836 -2.818 0.018 MgHCO3+ 1.729e-004 1.301e-004 -3.762 -3.886 -0.124 MgCO3 1.279e-005 1.332e-005 -4.893 -4.876 0.018 MgOH+ 5.807e-007 4.369e-007 -6.236 -6.360 -0.124 Na 1.214e-001 Na+ 1.204e-001 9.036e-002 -0.919 -1.044 -0.125 NaSO4- 8.634e-004 6.495e-004 -3.064 -3.187 -0.124 NaHCO3 1.201e-004 1.250e-004 -3.921 -3.903 0.018 NaCO3- 6.908e-006 5.197e-006 -5.161 -5.284 -0.124 NaOH 1.527e-008 1.590e-008 -7.816 -7.799 0.018 O(0) 2.175e-015 O2 1.088e-015 1.132e-015 -14.964 -14.946 0.018 S(-2) 0.000e+000 HS- 0.000e+000 0.000e+000 -118.745 -118.889 -0.144 H2S 0.000e+000 0.000e+000 -119.392 -119.375 0.018 S-2 0.000e+000 0.000e+000 -123.874 -124.379 -0.506 S(6) 7.315e-003 SO4-2 4.672e-003 1.434e-003 -2.330 -2.843 -0.513 MgSO4 1.459e-003 1.519e-003 -2.836 -2.818 0.018 NaSO4- 8.634e-004 6.495e-004 -3.064 -3.187 -0.124 CaSO4 2.947e-004 3.069e-004 -3.531 -3.513 0.018 KSO4- 2.533e-005 1.906e-005 -4.596 -4.720 -0.124 HSO4- 6.925e-009 5.210e-009 -8.160 -8.283 -0.124 CaHSO4+ 8.929e-011 6.718e-011 -10.049 -10.173 -0.124 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.45 -5.81 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -118.70 -162.64 -43.93 CH4 CO2(g) -2.21 -20.36 -18.15 CO2 Dolomite 0.75 -16.34 -17.09 CaMg(CO3)2 Gypsum -1.24 -5.82 -4.58 CaSO4:2H2O H2(g) -35.57 -35.57 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -118.38 -159.97 -41.59 H2S Halite -3.62 -2.03 1.58 NaCl O2(g) -11.99 71.13 83.12 O2 Sulfur -88.69 -124.40 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ MIX 1 .5 2 .5 USE equilibrium_phases 2 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 1. Using pure phase assemblage 2. Mixture 1. 5.000e-001 Solution 1 Solution after simulation 1. 5.000e-001 Solution 2 -------------------------------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 5.809e-005 Dolomite 0.84 -16.25 -17.09 1.000e+001 1.000e+001 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.209e-003 3.209e-003 Ca 5.853e-003 5.853e-003 Cl 2.829e-001 2.829e-001 K 5.289e-003 5.289e-003 Mg 2.796e-002 2.796e-002 Na 2.427e-001 2.427e-001 S 1.463e-002 1.463e-002 ----------------------------Description of solution---------------------------- pH = 7.414 Charge balance pe = -1.617 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 3.430e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.100e-003 Total CO2 (mol/kg) = 3.209e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 3.983e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 11 Total H = 1.110134e+002 Total O = 5.557319e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 3.878e-007 2.572e-007 -6.411 -6.590 -0.178 H+ 4.956e-008 3.854e-008 -7.305 -7.414 -0.109 H2O 5.551e+001 9.902e-001 1.744 -0.004 0.000 C(-4) 1.561e-026 CH4 1.561e-026 1.689e-026 -25.807 -25.772 0.034 C(4) 3.209e-003 HCO3- 2.585e-003 1.845e-003 -2.588 -2.734 -0.146 MgHCO3+ 2.224e-004 1.627e-004 -3.653 -3.789 -0.136 NaHCO3 1.657e-004 1.793e-004 -3.781 -3.746 0.034 CO2 1.492e-004 1.615e-004 -3.826 -3.792 0.034 CaHCO3+ 4.864e-005 3.473e-005 -4.313 -4.459 -0.146 MgCO3 1.492e-005 1.615e-005 -4.826 -4.792 0.034 NaCO3- 9.878e-006 7.227e-006 -5.005 -5.141 -0.136 CO3-2 8.643e-006 2.246e-006 -5.063 -5.649 -0.585 CaCO3 5.142e-006 5.565e-006 -5.289 -5.255 0.034 Ca 5.853e-003 Ca+2 5.255e-003 1.475e-003 -2.279 -2.831 -0.552 CaSO4 5.443e-004 5.890e-004 -3.264 -3.230 0.034 CaHCO3+ 4.864e-005 3.473e-005 -4.313 -4.459 -0.146 CaCO3 5.142e-006 5.565e-006 -5.289 -5.255 0.034 CaOH+ 8.598e-009 6.291e-009 -8.066 -8.201 -0.136 CaHSO4+ 1.818e-010 1.330e-010 -9.741 -9.876 -0.136 Cl 2.829e-001 Cl- 2.829e-001 1.899e-001 -0.548 -0.722 -0.173 H(0) 3.326e-015 H2 1.663e-015 1.800e-015 -14.779 -14.745 0.034 K 5.289e-003 K+ 5.222e-003 3.505e-003 -2.282 -2.455 -0.173 KSO4- 6.736e-005 4.928e-005 -4.172 -4.307 -0.136 KOH 2.886e-010 3.123e-010 -9.540 -9.505 0.034 Mg 2.796e-002 Mg+2 2.445e-002 7.535e-003 -1.612 -2.123 -0.511 MgSO4 3.267e-003 3.535e-003 -2.486 -2.452 0.034 MgHCO3+ 2.224e-004 1.627e-004 -3.653 -3.789 -0.136 MgCO3 1.492e-005 1.615e-005 -4.826 -4.792 0.034 MgOH+ 9.609e-007 7.030e-007 -6.017 -6.153 -0.136 Na 2.427e-001 Na+ 2.402e-001 1.728e-001 -0.619 -0.762 -0.143 NaSO4- 2.369e-003 1.734e-003 -2.625 -2.761 -0.136 NaHCO3 1.657e-004 1.793e-004 -3.781 -3.746 0.034 NaCO3- 9.878e-006 7.227e-006 -5.005 -5.141 -0.136 NaOH 2.711e-008 2.934e-008 -7.567 -7.533 0.034 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -62.933 -62.899 0.034 S(-2) 2.722e-023 HS- 2.256e-023 1.496e-023 -22.647 -22.825 -0.178 H2S 4.659e-024 5.042e-024 -23.332 -23.297 0.034 S-2 1.903e-028 4.690e-029 -27.721 -28.329 -0.608 S(6) 1.463e-002 SO4-2 8.381e-003 2.001e-003 -2.077 -2.699 -0.622 MgSO4 3.267e-003 3.535e-003 -2.486 -2.452 0.034 NaSO4- 2.369e-003 1.734e-003 -2.625 -2.761 -0.136 CaSO4 5.443e-004 5.890e-004 -3.264 -3.230 0.034 KSO4- 6.736e-005 4.928e-005 -4.172 -4.307 -0.136 HSO4- 1.025e-008 7.498e-009 -7.989 -8.125 -0.136 CaHSO4+ 1.818e-010 1.330e-010 -9.741 -9.876 -0.136 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -1.17 -5.53 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -22.91 -66.84 -43.93 CH4 CO2(g) -2.32 -20.47 -18.15 CO2 Dolomite 0.84 -16.25 -17.09 CaMg(CO3)2 Gypsum -0.96 -5.54 -4.58 CaSO4:2H2O H2(g) -11.59 -11.59 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -22.30 -63.89 -41.59 H2S Halite -3.07 -1.48 1.58 NaCl O2(g) -59.94 23.18 83.12 O2 Sulfur -16.58 -52.29 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 6. ------------------------------------ MIX 1 .25 2 .75 USE equilibrium_phases 2 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 1. Using pure phase assemblage 2. Mixture 1. 2.500e-001 Solution 1 Solution after simulation 1. 7.500e-001 Solution 2 -------------------------------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 1.470e-004 Dolomite 0.88 -16.21 -17.09 1.000e+001 1.000e+001 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.578e-003 2.578e-003 Ca 8.139e-003 8.139e-003 Cl 4.243e-001 4.243e-001 K 7.933e-003 7.933e-003 Mg 4.151e-002 4.151e-002 Na 3.641e-001 3.641e-001 S 2.194e-002 2.194e-002 ----------------------------Description of solution---------------------------- pH = 7.435 Charge balance pe = 10.324 Adjusted to redox equilibrium Activity of water = 0.985 Ionic strength = 5.091e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 2.517e-003 Total CO2 (mol/kg) = 2.578e-003 Temperature (deg C) = 25.000 Electrical balance (eq) = 5.975e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 12 Total H = 1.110139e+002 Total O = 5.560114e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 4.255e-007 2.686e-007 -6.371 -6.571 -0.200 H+ 4.806e-008 3.672e-008 -7.318 -7.435 -0.117 H2O 5.551e+001 9.854e-001 1.744 -0.006 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.664 -121.613 0.051 C(4) 2.578e-003 HCO3- 1.983e-003 1.370e-003 -2.703 -2.863 -0.160 MgHCO3+ 2.305e-004 1.692e-004 -3.637 -3.772 -0.134 NaHCO3 1.748e-004 1.965e-004 -3.758 -3.707 0.051 CO2 1.021e-004 1.148e-004 -3.991 -3.940 0.051 CaHCO3+ 4.788e-005 3.309e-005 -4.320 -4.480 -0.160 MgCO3 1.567e-005 1.762e-005 -4.805 -4.754 0.051 NaCO3- 1.132e-005 8.311e-006 -4.946 -5.080 -0.134 CO3-2 7.672e-006 1.750e-006 -5.115 -5.757 -0.642 CaCO3 4.949e-006 5.565e-006 -5.305 -5.255 0.051 Ca 8.139e-003 Ca+2 7.287e-003 1.893e-003 -2.137 -2.723 -0.585 CaSO4 7.992e-004 8.987e-004 -3.097 -3.046 0.051 CaHCO3+ 4.788e-005 3.309e-005 -4.320 -4.480 -0.160 CaCO3 4.949e-006 5.565e-006 -5.305 -5.255 0.051 CaOH+ 1.148e-008 8.429e-009 -7.940 -8.074 -0.134 CaHSO4+ 2.634e-010 1.933e-010 -9.579 -9.714 -0.134 Cl 4.243e-001 Cl- 4.243e-001 2.727e-001 -0.372 -0.564 -0.192 H(0) 3.812e-039 H2 1.906e-039 2.143e-039 -38.720 -38.669 0.051 K 7.933e-003 K+ 7.819e-003 5.025e-003 -2.107 -2.299 -0.192 KSO4- 1.145e-004 8.402e-005 -3.941 -4.076 -0.134 KOH 4.158e-010 4.675e-010 -9.381 -9.330 0.051 Mg 4.151e-002 Mg+2 3.603e-002 1.055e-002 -1.443 -1.977 -0.533 MgSO4 5.235e-003 5.886e-003 -2.281 -2.230 0.051 MgHCO3+ 2.305e-004 1.692e-004 -3.637 -3.772 -0.134 MgCO3 1.567e-005 1.762e-005 -4.805 -4.754 0.051 MgOH+ 1.400e-006 1.028e-006 -5.854 -5.988 -0.134 Na 3.641e-001 Na+ 3.597e-001 2.550e-001 -0.444 -0.593 -0.149 NaSO4- 4.144e-003 3.041e-003 -2.383 -2.517 -0.134 NaHCO3 1.748e-004 1.965e-004 -3.758 -3.707 0.051 NaCO3- 1.132e-005 8.311e-006 -4.946 -5.080 -0.134 NaOH 4.021e-008 4.521e-008 -7.396 -7.345 0.051 O(0) 1.568e-015 O2 7.839e-016 8.814e-016 -15.106 -15.055 0.051 S(-2) 0.000e+000 HS- 0.000e+000 0.000e+000 -118.259 -118.459 -0.200 H2S 0.000e+000 0.000e+000 -119.003 -118.952 0.051 S-2 0.000e+000 0.000e+000 -123.272 -123.942 -0.669 S(6) 2.194e-002 SO4-2 1.165e-002 2.380e-003 -1.934 -2.623 -0.690 MgSO4 5.235e-003 5.886e-003 -2.281 -2.230 0.051 NaSO4- 4.144e-003 3.041e-003 -2.383 -2.517 -0.134 CaSO4 7.992e-004 8.987e-004 -3.097 -3.046 0.051 KSO4- 1.145e-004 8.402e-005 -3.941 -4.076 -0.134 HSO4- 1.157e-008 8.496e-009 -7.937 -8.071 -0.134 CaHSO4+ 2.634e-010 1.933e-010 -9.579 -9.714 -0.134 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.99 -5.35 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -118.75 -162.68 -43.93 CH4 CO2(g) -2.47 -20.62 -18.15 CO2 Dolomite 0.88 -16.21 -17.09 CaMg(CO3)2 Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O H2(g) -35.52 -35.52 0.00 H2 H2O(g) -1.52 -0.01 1.51 H2O H2S(g) -117.96 -159.54 -41.59 H2S Halite -2.74 -1.16 1.58 NaCl O2(g) -12.09 71.03 83.12 O2 Sulfur -88.32 -124.03 -35.71 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 7. ------------------------------------ ----------- End of run. -----------