Input file: ../examples/ex14 Output file: ex14.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 MEAN_GAMMAS RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions SURFACE_MASTER_SPECIES Surf SurfOH SURFACE_SPECIES SurfOH = SurfOH log_k 0.0 SurfOH + H+ = SurfOH2+ log_k 7.29 SurfOH = SurfO- + H+ log_k -8.93 SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O log_k 29.31 SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O log_k 23.51 SurfOH + AsO4-3 = SurfOHAsO4-3 log_k 10.58 SOLUTION_MASTER_SPECIES As H3AsO4 -1.0 74.9216 74.9216 SOLUTION_SPECIES H3AsO4 = H3AsO4 log_k 0.0 H3AsO4 = AsO4-3 + 3H+ log_k -20.7 H+ + AsO4-3 = HAsO4-2 log_k 11.50 2H+ + AsO4-3 = H2AsO4- log_k 18.46 SOLUTION 1 Brine pH 5.713 pe 4.0 O2(g) -0.7 temp 25. units mol/kgw Ca .4655 Mg .1609 Na 5.402 Cl 6.642 charge C .00396 S .004725 As .025 umol/kgw END ----- TITLE ----- Example 14.--Transport with equilibrium_phases, exchange, and surface reactions ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. Brine -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 C 3.960e-03 3.960e-03 Ca 4.655e-01 4.655e-01 Cl 6.642e+00 6.642e+00 Charge balance Mg 1.609e-01 1.609e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- pH = 5.713 pe = 14.962 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 243000 Density (g/cm³) = 1.21629 Volume (L) = 1.13700 Viscosity (mPa s) = 1.95441 Activity of water = 0.785 Ionic strength (mol/kgw) = 7.270e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.608e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (°C) = 25.00 Electrical balance (eq) = -3.249e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110160e+02 Total O = 5.553674e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0) HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0) AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46 C(4) 3.960e-03 MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43 HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32 NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19 (CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87 Ca 4.655e-01 Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79 CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0) CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.609e-01 Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22 MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0) MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 Na 5.402e+00 Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0) O(0) 9.585e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27 HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12 S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) (H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09 S(6) 4.725e-03 NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.74 -5.01 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -140.97 -143.77 -2.80 CH4 CO2(g) -1.51 -2.97 -1.47 CO2 Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2 Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O H2S(g) -139.68 -147.62 -7.94 H2S Halite 0.08 1.65 1.57 NaCl Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O Kieserite -4.09 -5.26 -1.16 MgSO4:H2O Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Sulfur -104.21 -99.33 4.88 S Thenardite -2.51 -2.81 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ USE solution 1 EQUILIBRIUM_PHASES 1 Dolomite 0.0 1.6 Calcite 0.0 0.1 SAVE solution 1 SELECTED_OUTPUT file ex14.sel reset false step USER_PUNCH heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Brine 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 1.065e-01 6.536e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 C 3.968e-03 3.968e-03 Ca 4.622e-01 4.622e-01 Cl 6.642e+00 6.642e+00 Mg 1.642e-01 1.642e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- pH = 5.720 Charge balance pe = 14.955 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 242937 Density (g/cm³) = 1.21626 Volume (L) = 1.13699 Viscosity (mPa s) = 1.95490 Activity of water = 0.785 Ionic strength (mol/kgw) = 7.270e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.625e-03 Total CO2 (mol/kg) = 3.968e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 3.117e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110160e+02 Total O = 5.553677e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00 OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0) H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0) AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46 C(4) 3.968e-03 MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43 HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32 NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19 (CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87 Ca 4.622e-01 Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79 CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0) CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.642e-01 Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22 MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0) MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 Na 5.402e+00 Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 NaOH 8.380e-19 4.469e-18 -18.077 -17.350 0.727 (0) O(0) 9.585e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27 HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12 S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) (H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09 S(6) 4.725e-03 NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.74 -5.02 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.98 -143.78 -2.80 CH4 CO2(g) -1.52 -2.98 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O H2S(g) -139.70 -147.63 -7.94 H2S Halite 0.08 1.65 1.57 NaCl Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O Kieserite -4.09 -5.25 -1.16 MgSO4:H2O Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Sulfur -104.22 -99.34 4.88 S Thenardite -2.51 -2.81 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ PRINT selected_output false EXCHANGE 1 equilibrate with solution 1 X 1.0 SURFACE 1 equilibrate solution 1 SurfOH 0.07 600. 30. END ------------------------------------------------------- Beginning of initial exchange-composition calculations. ------------------------------------------------------- Exchange 1. X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma NaX 9.010e-01 9.010e-01 9.010e-01 0.298 CaX2 4.053e-02 8.105e-02 8.105e-02 0.186 MgX2 8.970e-03 1.794e-02 1.794e-02 0.517 ------------------------------------------------------ Beginning of initial surface-composition calculations. ------------------------------------------------------ Surface 1. Diffuse Double Layer Surface-Complexation Model Surf 5.630e-02 Surface charge, eq 3.018e-01 sigma, C/m² 4.360e-02 psi, V -1.697e+00 -F*psi/RT 1.832e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 1.800e+04 m² for 3.000e+01 g Surf 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226 SurfOH 8.727e-03 0.125 8.727e-03 -2.059 SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029 SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150 SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686 SurfO- 2.938e-05 0.000 2.938e-05 -4.532 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ SOLUTION 0 20 x precipitation pH 4.6 pe 4.0 O2(g) -0.7 temp 25. units mmol/kgw Ca .191625 Mg .035797 Na .122668 Cl .133704 C .01096 S .235153 charge EQUILIBRIUM_PHASES 0 Dolomite 0.0 1.6 Calcite 0.0 0.1 CO2(g) -1.5 10. SAVE solution 0 END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 0. 20 x precipitation -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.096e-05 1.096e-05 Ca 1.916e-04 1.916e-04 Cl 1.337e-04 1.337e-04 Mg 3.580e-05 3.580e-05 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 Charge balance ----------------------------Description of solution---------------------------- pH = 4.600 pe = 16.022 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 81 Density (g/cm³) = 0.99708 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89050 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.036e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 Temperature (°C) = 25.00 Electrical balance (eq) = 1.978e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 Total O = 5.550769e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00 OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 C(4) 1.096e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58 CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93 CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Ca 1.916e-04 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 Cl 1.337e-04 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 Mg 3.580e-05 Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0) MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Na 1.227e-04 Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0) O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27 HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60 S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0) (H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09 S(6) 2.351e-04 SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61 CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28 NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -3.22 -7.50 -4.28 CaSO4 Aragonite -7.91 -16.24 -8.34 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3 CH4(g) -142.75 -145.55 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2 Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -136.30 -144.23 -7.94 H2S Halite -9.39 -7.82 1.57 NaCl Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Sulfur -100.93 -96.05 4.88 S Thenardite -11.26 -11.56 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 0. 20 x precipitation Using pure phase assemblage 0. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.051e-03 7.051e-03 Ca 1.824e-03 1.824e-03 Cl 1.337e-04 1.337e-04 Mg 1.411e-03 1.411e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.047 Charge balance pe = 13.576 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 603 Density (g/cm³) = 0.99746 Volume (L) = 1.00305 Viscosity (mPa s) = 0.89401 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.649e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 5.989e-03 Total CO2 (mol/kg) = 7.051e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.051e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 Total O = 5.552478e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04 H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 C(4) 7.051e-03 HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 Ca 1.824e-03 Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93 CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0) CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 Mg 1.411e-03 Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62 MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0) Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 Na 1.227e-04 Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaOH 1.240e-21 1.243e-21 -20.907 -20.906 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27 S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) (H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09 S(6) 2.351e-04 SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34 CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -2.56 -6.84 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.75 -143.56 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.40 -149.34 -7.94 H2S Halite -9.45 -7.88 1.57 NaCl Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Sulfur -106.03 -101.15 4.88 S Thenardite -11.53 -11.83 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ PRINT selected_output true status false ADVECTION cells 1 shifts 200 print_frequency 200 USER_GRAPH 1 Example 14 -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH" -axis_scale x_axis 0 200 -axis_scale y_axis 1e-6 100 auto auto Log 10 GRAPH_X STEP_NO 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") 30 GRAPH_SY -LA("H+") END ------------------------------------ Beginning of advection calculations. ------------------------------------ Beginning of advection time step 1, cumulative pore volumes 1.000000. Beginning of advection time step 2, cumulative pore volumes 2.000000. Beginning of advection time step 3, cumulative pore volumes 3.000000. Beginning of advection time step 4, cumulative pore volumes 4.000000. Beginning of advection time step 5, cumulative pore volumes 5.000000. Beginning of advection time step 6, cumulative pore volumes 6.000000. Beginning of advection time step 7, cumulative pore volumes 7.000000. Beginning of advection time step 8, cumulative pore volumes 8.000000. Beginning of advection time step 9, cumulative pore volumes 9.000000. Beginning of advection time step 10, cumulative pore volumes 10.000000. Beginning of advection time step 11, cumulative pore volumes 11.000000. Beginning of advection time step 12, cumulative pore volumes 12.000000. Beginning of advection time step 13, cumulative pore volumes 13.000000. Beginning of advection time step 14, cumulative pore volumes 14.000000. Beginning of advection time step 15, cumulative pore volumes 15.000000. Beginning of advection time step 16, cumulative pore volumes 16.000000. Beginning of advection time step 17, cumulative pore volumes 17.000000. Beginning of advection time step 18, cumulative pore volumes 18.000000. Beginning of advection time step 19, cumulative pore volumes 19.000000. Beginning of advection time step 20, cumulative pore volumes 20.000000. Beginning of advection time step 21, cumulative pore volumes 21.000000. Beginning of advection time step 22, cumulative pore volumes 22.000000. Beginning of advection time step 23, cumulative pore volumes 23.000000. Beginning of advection time step 24, cumulative pore volumes 24.000000. Beginning of advection time step 25, cumulative pore volumes 25.000000. Beginning of advection time step 26, cumulative pore volumes 26.000000. Beginning of advection time step 27, cumulative pore volumes 27.000000. Beginning of advection time step 28, cumulative pore volumes 28.000000. Beginning of advection time step 29, cumulative pore volumes 29.000000. 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Beginning of advection time step 43, cumulative pore volumes 43.000000. Beginning of advection time step 44, cumulative pore volumes 44.000000. Beginning of advection time step 45, cumulative pore volumes 45.000000. Beginning of advection time step 46, cumulative pore volumes 46.000000. Beginning of advection time step 47, cumulative pore volumes 47.000000. Beginning of advection time step 48, cumulative pore volumes 48.000000. Beginning of advection time step 49, cumulative pore volumes 49.000000. Beginning of advection time step 50, cumulative pore volumes 50.000000. Beginning of advection time step 51, cumulative pore volumes 51.000000. Beginning of advection time step 52, cumulative pore volumes 52.000000. Beginning of advection time step 53, cumulative pore volumes 53.000000. Beginning of advection time step 54, cumulative pore volumes 54.000000. Beginning of advection time step 55, cumulative pore volumes 55.000000. 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Beginning of advection time step 186, cumulative pore volumes 186.000000. Beginning of advection time step 187, cumulative pore volumes 187.000000. Beginning of advection time step 188, cumulative pore volumes 188.000000. Beginning of advection time step 189, cumulative pore volumes 189.000000. Beginning of advection time step 190, cumulative pore volumes 190.000000. Beginning of advection time step 191, cumulative pore volumes 191.000000. Beginning of advection time step 192, cumulative pore volumes 192.000000. Beginning of advection time step 193, cumulative pore volumes 193.000000. Beginning of advection time step 194, cumulative pore volumes 194.000000. Beginning of advection time step 195, cumulative pore volumes 195.000000. Beginning of advection time step 196, cumulative pore volumes 196.000000. Beginning of advection time step 197, cumulative pore volumes 197.000000. Beginning of advection time step 198, cumulative pore volumes 198.000000. Beginning of advection time step 199, cumulative pore volumes 199.000000. Beginning of advection time step 200, cumulative pore volumes 200.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Surf 2.452e-03 Surface charge, eq 1.314e-02 sigma, C/m² 5.022e-02 psi, V -1.955e+00 -F*psi/RT 1.416e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 1.800e+04 m² for 3.000e+01 g Surf 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality SurfOH 5.085e-02 0.726 5.086e-02 -1.294 SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899 SurfO- 4.692e-03 0.067 4.693e-03 -2.329 SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738 SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598 SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171 MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168 NaX 9.536e-04 9.536e-04 9.536e-04 -0.043 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.837e-10 1.837e-10 C 7.050e-03 7.050e-03 Ca 1.803e-03 1.803e-03 Cl 1.337e-04 1.337e-04 Mg 1.431e-03 1.431e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.046 Charge balance pe = 13.576 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 602 Density (g/cm³) = 0.99746 Volume (L) = 1.00305 Viscosity (mPa s) = 0.89401 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.645e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 5.987e-03 Total CO2 (mol/kg) = 7.050e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.167e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110125e+02 Total O = 5.552477e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04 H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 As 1.837e-10 HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0) H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0) AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0) H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 C(4) 7.050e-03 HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43 MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67 MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 (CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87 Ca 1.803e-03 Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93 CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0) CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 Mg 1.431e-03 Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62 MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0) Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 Na 1.227e-04 Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaOH 1.239e-21 1.242e-21 -20.907 -20.906 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27 S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) (H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09 S(6) 2.351e-04 SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34 CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -2.57 -6.84 -4.28 CaSO4 Aragonite -0.15 -8.49 -8.34 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -140.75 -143.55 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.40 -149.34 -7.94 H2S Halite -9.45 -7.88 1.57 NaCl Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Sulfur -106.03 -101.15 4.88 S Thenardite -11.53 -11.83 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 6. ------------------------------------