Input file: ../examples/ex3 Output file: ex3.out Database file: ../database/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. ------------------------------------ TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. SOLUTION 1 Pure water pH 7.0 temp 25.0 EQUILIBRIUM_PHASES CO2(g) -2.0 Calcite 0.0 SAVE solution 1 END ----- TITLE ----- Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. ------------------------------------------- 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 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 Ionic strength = 1.001e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.082e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 (0) H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O O2(g) -39.19 -42.08 -2.89 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 K(T, P) Initial Final Delta CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.622e-03 3.622e-03 Ca 1.646e-03 1.646e-03 ----------------------------Description of solution---------------------------- pH = 7.297 Charge balance pe = -1.656 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 306 Density (g/cm3) = 0.99730 Activity of water = 1.000 Ionic strength = 4.826e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.291e-03 Total CO2 (mol/kg) = 3.622e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 Total O = 5.551511e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 (0) H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 6.287e-25 CH4 6.287e-25 6.294e-25 -24.202 -24.201 0.000 (0) C(4) 3.622e-03 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.29 CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 (0) CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0) CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0) CO3-2 3.721e-06 2.784e-06 -5.429 -5.555 -0.126 -3.78 Ca 1.646e-03 Ca+2 1.591e-03 1.190e-03 -2.798 -2.925 -0.126 -17.83 CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0) CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0) CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 (0) H(0) 7.408e-15 H2 3.704e-15 3.708e-15 -14.431 -14.431 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.519 -63.518 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -21.34 -24.20 -2.86 CH4 CO2(g) -2.00 -3.47 -1.47 CO2 H2(g) -11.28 -14.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -60.63 -63.52 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ TITLE Example 3, part B.--Definition of seawater. SOLUTION 2 Seawater units ppm pH 8.22 pe 8.451 density 1.023 temp 25.0 Ca 412.3 Mg 1291.8 Na 10768.0 K 399.1 Si 4.28 Cl 19353.0 Alkalinity 141.682 as HCO3 S(6) 2712.0 END ----- TITLE ----- Example 3, part B.--Definition of seawater. ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 2. Seawater -----------------------------Solution composition------------------------------ Elements Molality Moles Alkalinity 2.406e-03 2.406e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 K 1.058e-02 1.058e-02 Mg 5.507e-02 5.507e-02 Na 4.854e-01 4.854e-01 S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 ----------------------------Description of solution---------------------------- pH = 8.220 pe = 8.451 Specific Conductance (uS/cm, 25 oC) = 52808 Density (g/cm3) = 1.02333 Activity of water = 0.981 Ionic strength = 6.748e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.180e-03 Total CO2 (mol/kg) = 2.180e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110147e+02 Total O = 5.563008e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215 (0) H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 C(4) 2.180e-03 HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.32 MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0) NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0) MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0) NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0) CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 -3.65 CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0) Ca 1.066e-02 Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -17.70 CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0) CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 17.85 H(0) 5.515e-37 H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067 (0) K 1.058e-02 K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 9.06 KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0) KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0) Mg 5.507e-02 Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -21.02 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0) MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 (0) Na 4.854e-01 Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -1.18 NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0) NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067 (0) O(0) 6.614e-20 O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 (0) S(6) 2.926e-02 SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 14.11 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0) HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127 (0) CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0) Si 7.382e-05 H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067 56.00 H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127 (0) H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.84 -5.20 -4.36 CaSO4 Aragonite 0.61 -7.72 -8.34 CaCO3 Calcite 0.76 -7.72 -8.48 CaCO3 Chalcedony -0.51 -4.06 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 CO2(g) -3.38 -4.85 -1.47 CO2 Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2 Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O H2(g) -33.34 -36.49 -3.15 H2 H2O(g) -1.52 -0.01 1.51 H2O Halite -2.50 -0.92 1.58 NaCl O2(g) -16.52 -19.41 -2.89 O2 Quartz -0.08 -4.06 -3.98 SiO2 Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.35 -4.06 -2.71 SiO2 Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ TITLE Example 3, part C.--Mix 70% ground water, 30% seawater. MIX 1 1 0.7 2 0.3 SAVE solution 3 END ----- TITLE ----- Example 3, part C.--Mix 70% ground water, 30% seawater. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 1. Mixture 1. 7.000e-01 Solution 1 Solution after simulation 1. 3.000e-01 Solution 2 Seawater -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.189e-03 3.189e-03 Ca 4.350e-03 4.350e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- pH = 7.351 Charge balance pe = 10.428 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18679 Density (g/cm3) = 1.00531 Activity of water = 0.994 Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.026e-03 Total CO2 (mol/kg) = 3.189e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 17 Total H = 1.110131e+02 Total O = 5.554960e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 (0) H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -121.550 -121.529 0.021 (0) C(4) 3.189e-03 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 24.50 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 (0) MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0) NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0) CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0) MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0) CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 -2.93 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0) CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0) Ca 4.350e-03 Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 -16.98 CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0) CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0) CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0) CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128 (0) CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0) Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 H(0) 3.749e-39 H2 1.874e-39 1.967e-39 -38.727 -38.706 0.021 (0) K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0) KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021 (0) Mg 1.652e-02 Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 -20.30 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0) MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0) MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0) MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128 (0) Na 1.456e-01 Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0) NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0) NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0) NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 (0) O(0) 2.031e-15 O2 1.015e-15 1.065e-15 -14.993 -14.973 0.021 (0) S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -118.564 -118.717 -0.153 (0) H2S 0.000e+00 0.000e+00 -119.147 -119.126 0.021 (0) S-2 0.000e+00 0.000e+00 -123.753 -124.284 -0.532 (0) S(6) 8.777e-03 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 14.83 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0) NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0) CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0) KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0) HSO4- 9.193e-09 6.849e-09 -8.037 -8.164 -0.128 (0) CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0) Si 2.215e-05 H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 56.00 H3SiO4- 1.026e-07 7.646e-08 -6.989 -7.117 -0.128 (0) H2SiO4-2 3.784e-13 1.166e-13 -12.422 -12.933 -0.511 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.25 -8.58 -8.34 CaCO3 Calcite -0.10 -8.58 -8.48 CaCO3 CH4(g) -118.67 -121.53 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 CO2(g) -2.23 -3.70 -1.47 CO2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O H2(g) -35.56 -38.71 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -118.13 -119.13 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -12.08 -14.97 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 Sulfur -88.45 -83.57 4.88 S Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite. EQUILIBRIUM_PHASES 1 Calcite 0.0 Dolomite 0.0 USE solution 3 END ----- TITLE ----- Example 3, part D.--Equilibrate mixture with calcite and dolomite. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 3. Solution after simulation 3. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.029e-03 3.029e-03 Ca 1.213e-02 1.212e-02 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 8.585e-03 8.585e-03 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- pH = 7.056 Charge balance pe = 10.723 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18723 Density (g/cm3) = 1.00538 Activity of water = 0.994 Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.704e-03 Total CO2 (mol/kg) = 3.029e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 5 Total H = 1.110131e+02 Total O = 5.554912e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 (0) H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -121.312 -121.291 0.021 (0) C(4) 3.029e-03 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 24.50 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 (0) CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0) NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0) MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 -2.93 NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0) MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0) Ca 1.213e-02 Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 -16.98 CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0) CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128 (0) CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0) Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 H(0) 3.726e-39 H2 1.863e-39 1.955e-39 -38.730 -38.709 0.021 (0) K 3.173e-03 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 9.24 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0) KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021 (0) Mg 8.585e-03 Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 -20.30 MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0) MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0) MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0) MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128 (0) Na 1.456e-01 Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0) NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0) NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0) NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 (0) O(0) 2.055e-15 O2 1.027e-15 1.078e-15 -14.988 -14.967 0.021 (0) S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -118.272 -118.424 -0.153 (0) H2S 0.000e+00 0.000e+00 -118.560 -118.539 0.021 (0) S-2 0.000e+00 0.000e+00 -123.754 -124.286 -0.532 (0) S(6) 8.777e-03 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 14.83 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0) CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0) MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0) KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0) HSO4- 1.847e-08 1.376e-08 -7.733 -7.861 -0.128 (0) CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0) Si 2.215e-05 H4SiO4 2.210e-05 2.318e-05 -4.656 -4.635 0.021 56.00 H3SiO4- 5.221e-08 3.890e-08 -7.282 -7.410 -0.128 (0) H2SiO4-2 9.772e-14 3.011e-14 -13.010 -13.521 -0.511 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -118.43 -121.29 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O H2(g) -35.56 -38.71 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -117.54 -118.54 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -12.08 -14.97 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 Sulfur -87.86 -82.98 4.88 S Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ TITLE Example 3, part E.--Equilibrate mixture with calcite only. EQUILIBRIUM_PHASES 2 Calcite 0.0 USE solution 3 END ----- TITLE ----- Example 3, part E.--Equilibrate mixture with calcite only. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 3. Solution after simulation 3. Using pure phase assemblage 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.229e-03 3.229e-03 Ca 4.390e-03 4.390e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- pH = 7.442 Charge balance pe = 10.336 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18683 Density (g/cm3) = 1.00531 Activity of water = 0.994 Ionic strength = 2.088e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.106e-03 Total CO2 (mol/kg) = 3.229e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 3 Total H = 1.110131e+02 Total O = 5.554972e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 (0) H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -121.635 -121.614 0.021 (0) C(4) 3.229e-03 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 24.50 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0) CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021 (0) NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0) CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0) MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0) CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 -2.93 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) Ca 4.390e-03 Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 -16.98 CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0) CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128 (0) CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0) Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 H(0) 3.743e-39 H2 1.871e-39 1.963e-39 -38.728 -38.707 0.021 (0) K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0) KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021 (0) Mg 1.652e-02 Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 -20.30 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0) MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0) MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0) MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128 (0) Na 1.456e-01 Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0) NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0) NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0) NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 (0) O(0) 2.037e-15 O2 1.018e-15 1.069e-15 -14.992 -14.971 0.021 (0) S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -118.659 -118.812 -0.153 (0) H2S 0.000e+00 0.000e+00 -119.333 -119.312 0.021 (0) S-2 0.000e+00 0.000e+00 -123.755 -124.287 -0.532 (0) S(6) 8.777e-03 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 14.83 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0) NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0) CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0) KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0) HSO4- 7.441e-09 5.544e-09 -8.128 -8.256 -0.128 (0) CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0) Si 2.215e-05 H4SiO4 2.202e-05 2.311e-05 -4.657 -4.636 0.021 56.00 H3SiO4- 1.266e-07 9.432e-08 -6.898 -7.025 -0.128 (0) H2SiO4-2 5.766e-13 1.776e-13 -12.239 -12.750 -0.511 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -118.75 -121.61 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O H2(g) -35.56 -38.71 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -118.32 -119.31 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -12.08 -14.97 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 Sulfur -88.64 -83.76 4.88 S Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 6. ------------------------------------ ----------- End of run. -----------