Input file: ../examples/ex2 Output file: ex2.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 2.--Temperature dependence of solubility of gypsum and anhydrite SOLUTION 1 Pure water pH 7.0 temp 25.0 EQUILIBRIUM_PHASES 1 Gypsum 0.0 1.0 Anhydrite 0.0 1.0 REACTION_TEMPERATURE 1 25.0 75.0 in 51 steps SELECTED_OUTPUT file ex2.sel temperature si anhydrite gypsum USER_GRAPH 1 Example 2 -headings Temperature Gypsum Anhydrite -chart_title "Gypsum-Anhydrite Stability" -axis_scale x_axis 25 75 5 0 -axis_scale y_axis auto 0.05 0.1 -axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SATURATION INDEX" -initial_solutions false -start 10 graph_x TC 20 graph_y SI("Gypsum") SI("Anhydrite") -end END ----- TITLE ----- Example 2.--Temperature dependence of solubility of gypsum and anhydrite ------------------------------------------- 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) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 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- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 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 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 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. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.508e-02 1.455e-02 S 1.508e-02 1.455e-02 ----------------------------Description of solution---------------------------- pH = 7.066 Charge balance pe = 10.745 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2161 Density (g/cm3) = 0.99909 Volume (L) = 0.96829 Activity of water = 1.000 Ionic strength = 4.183e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070706e+02 Total O = 5.359351e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.431e-07 1.178e-07 -6.844 -6.929 -0.084 -3.90 H+ 9.974e-08 8.587e-08 -7.001 -7.066 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Ca 1.508e-02 Ca+2 1.046e-02 5.176e-03 -1.981 -2.286 -0.305 -17.66 CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50 CaOH+ 1.203e-08 1.000e-08 -7.920 -8.000 -0.080 (0) CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0) H(0) 3.349e-39 H2 1.675e-39 1.691e-39 -38.776 -38.772 0.004 28.61 O(0) 2.886e-15 O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -118.113 -118.198 -0.084 20.77 H2S 0.000e+00 0.000e+00 -118.326 -118.322 0.004 37.16 S-2 0.000e+00 0.000e+00 -123.737 -124.049 -0.312 (0) S(6) 1.508e-02 SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 14.66 CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50 HSO4- 5.096e-08 4.237e-08 -7.293 -7.373 -0.080 40.44 CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.30 -4.58 -4.28 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.67 -38.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -117.27 -125.26 -7.99 H2S O2(g) -11.94 -14.84 -2.89 O2 Sulfur -87.58 -82.70 4.88 S Reaction step 2. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.513e-02 1.459e-02 S 1.513e-02 1.459e-02 ----------------------------Description of solution---------------------------- pH = 7.052 Charge balance pe = 10.675 Adjusted to redox equilibrium Specific Conductance (uS/cm, 26 oC) = 2212 Density (g/cm3) = 0.99883 Volume (L) = 0.96855 Activity of water = 1.000 Ionic strength = 4.188e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 26.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070708e+02 Total O = 5.359376e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.497e-07 1.232e-07 -6.825 -6.910 -0.085 -3.86 H+ 1.030e-07 8.862e-08 -6.987 -7.052 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Ca 1.513e-02 Ca+2 1.047e-02 5.174e-03 -1.980 -2.286 -0.306 -17.65 CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54 CaOH+ 1.166e-08 9.686e-09 -7.933 -8.014 -0.080 (0) CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0) H(0) 4.867e-39 H2 2.433e-39 2.457e-39 -38.614 -38.610 0.004 28.60 O(0) 2.866e-15 O2 1.433e-15 1.447e-15 -14.844 -14.839 0.004 30.48 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -117.580 -117.665 -0.085 20.81 H2S 0.000e+00 0.000e+00 -117.793 -117.789 0.004 37.17 S-2 0.000e+00 0.000e+00 -123.188 -123.501 -0.313 (0) S(6) 1.513e-02 SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 14.78 CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54 HSO4- 5.376e-08 4.468e-08 -7.270 -7.350 -0.080 40.50 CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(299 K, 1 atm) Anhydrite -0.29 -4.58 -4.29 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.51 -38.61 -3.10 H2 H2O(g) -1.48 -0.00 1.48 H2O H2S(g) -116.73 -124.72 -7.99 H2S O2(g) -11.94 -14.84 -2.90 O2 Sulfur -87.19 -82.33 4.86 S Reaction step 3. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.517e-02 1.463e-02 S 1.517e-02 1.463e-02 ----------------------------Description of solution---------------------------- pH = 7.039 Charge balance pe = 10.607 Adjusted to redox equilibrium Specific Conductance (uS/cm, 27 oC) = 2262 Density (g/cm3) = 0.99856 Volume (L) = 0.96882 Activity of water = 1.000 Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 27.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070709e+02 Total O = 5.359398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.564e-07 1.287e-07 -6.806 -6.890 -0.085 -3.83 H+ 1.063e-07 9.143e-08 -6.974 -7.039 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 Ca 1.517e-02 Ca+2 1.048e-02 5.172e-03 -1.980 -2.286 -0.307 -17.64 CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57 CaOH+ 1.130e-08 9.384e-09 -7.947 -8.028 -0.081 (0) CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0) H(0) 7.018e-39 H2 3.509e-39 3.543e-39 -38.455 -38.451 0.004 28.60 O(0) 2.876e-15 O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 30.55 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -117.060 -117.145 -0.085 20.85 H2S 0.000e+00 0.000e+00 -117.272 -117.268 0.004 37.17 S-2 0.000e+00 0.000e+00 -122.651 -122.965 -0.314 (0) S(6) 1.517e-02 SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 14.90 CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57 HSO4- 5.670e-08 4.710e-08 -7.246 -7.327 -0.081 40.57 CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(300 K, 1 atm) Anhydrite -0.28 -4.58 -4.30 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.34 -38.45 -3.11 H2 H2O(g) -1.45 -0.00 1.45 H2O H2S(g) -116.20 -124.18 -7.99 H2S O2(g) -11.93 -14.84 -2.91 O2 Sulfur -86.81 -81.98 4.84 S Reaction step 4. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.27 -4.58 -4.31 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.520e-02 1.466e-02 S 1.520e-02 1.466e-02 ----------------------------Description of solution---------------------------- pH = 7.025 Charge balance pe = 10.539 Adjusted to redox equilibrium Specific Conductance (uS/cm, 28 oC) = 2313 Density (g/cm3) = 0.99828 Volume (L) = 0.96909 Activity of water = 1.000 Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 28.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070711e+02 Total O = 5.359419e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79 H+ 1.096e-07 9.431e-08 -6.960 -7.025 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 Ca 1.520e-02 Ca+2 1.049e-02 5.168e-03 -1.979 -2.287 -0.307 -17.62 CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 CaOH+ 1.095e-08 9.091e-09 -7.961 -8.041 -0.081 (0) CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0) H(0) 1.012e-38 H2 5.059e-39 5.108e-39 -38.296 -38.292 0.004 28.60 O(0) 2.874e-15 O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 30.63 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -116.540 -116.625 -0.085 20.89 H2S 0.000e+00 0.000e+00 -116.751 -116.746 0.004 37.18 S-2 0.000e+00 0.000e+00 -122.115 -122.429 -0.314 (0) S(6) 1.520e-02 SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 15.00 CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 HSO4- 5.978e-08 4.964e-08 -7.223 -7.304 -0.081 40.63 CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(301 K, 1 atm) Anhydrite -0.27 -4.58 -4.31 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.18 -38.29 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O H2S(g) -115.66 -123.65 -7.99 H2S O2(g) -11.93 -14.84 -2.91 O2 Sulfur -86.43 -81.62 4.81 S Reaction step 5. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.26 -4.58 -4.32 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.524e-02 1.469e-02 S 1.524e-02 1.469e-02 ----------------------------Description of solution---------------------------- pH = 7.012 Charge balance pe = 10.471 Adjusted to redox equilibrium Specific Conductance (uS/cm, 29 oC) = 2364 Density (g/cm3) = 0.99800 Volume (L) = 0.96938 Activity of water = 1.000 Ionic strength = 4.197e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 29.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.070712e+02 Total O = 5.359438e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.707e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 H+ 1.131e-07 9.725e-08 -6.947 -7.012 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 Ca 1.524e-02 Ca+2 1.049e-02 5.164e-03 -1.979 -2.287 -0.308 -17.61 CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 CaOH+ 1.061e-08 8.809e-09 -7.974 -8.055 -0.081 (0) CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0) H(0) 1.455e-38 H2 7.275e-39 7.345e-39 -38.138 -38.134 0.004 28.60 O(0) 2.872e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.70 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -116.023 -116.108 -0.085 20.93 H2S 0.000e+00 0.000e+00 -116.233 -116.229 0.004 37.18 S-2 0.000e+00 0.000e+00 -121.582 -121.897 -0.315 (0) S(6) 1.524e-02 SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 15.11 CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 HSO4- 6.302e-08 5.231e-08 -7.201 -7.281 -0.081 40.69 CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(302 K, 1 atm) Anhydrite -0.26 -4.58 -4.32 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.02 -38.13 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O H2S(g) -115.14 -123.12 -7.98 H2S O2(g) -11.92 -14.84 -2.92 O2 Sulfur -86.05 -81.26 4.79 S Reaction step 6. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.25 -4.58 -4.33 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.527e-02 1.472e-02 S 1.527e-02 1.472e-02 ----------------------------Description of solution---------------------------- pH = 6.999 Charge balance pe = 10.405 Adjusted to redox equilibrium Specific Conductance (uS/cm, 30 oC) = 2415 Density (g/cm3) = 0.99770 Volume (L) = 0.96967 Activity of water = 1.000 Ionic strength = 4.198e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 30.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070713e+02 Total O = 5.359456e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.781e-07 1.464e-07 -6.749 -6.835 -0.085 -3.73 H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 Ca 1.527e-02 Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -17.61 CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 CaOH+ 1.029e-08 8.537e-09 -7.988 -8.069 -0.081 (0) CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0) H(0) 2.083e-38 H2 1.041e-38 1.052e-38 -37.982 -37.978 0.004 28.60 O(0) 2.882e-15 O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.77 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.513 -115.599 -0.085 20.97 H2S 0.000e+00 0.000e+00 -115.722 -115.718 0.004 37.18 S-2 0.000e+00 0.000e+00 -121.056 -121.372 -0.315 (0) S(6) 1.527e-02 SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 15.20 CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 HSO4- 6.642e-08 5.511e-08 -7.178 -7.259 -0.081 40.74 CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(303 K, 1 atm) Anhydrite -0.25 -4.58 -4.33 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.87 -37.98 -3.11 H2 H2O(g) -1.38 -0.00 1.38 H2O H2S(g) -114.62 -122.60 -7.98 H2S O2(g) -11.91 -14.84 -2.93 O2 Sulfur -85.68 -80.91 4.77 S Reaction step 7. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.24 -4.58 -4.35 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.529e-02 1.475e-02 S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- pH = 6.986 Charge balance pe = 10.338 Adjusted to redox equilibrium Specific Conductance (uS/cm, 31 oC) = 2466 Density (g/cm3) = 0.99740 Volume (L) = 0.96998 Activity of water = 1.000 Ionic strength = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 31.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.070714e+02 Total O = 5.359471e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.858e-07 1.526e-07 -6.731 -6.816 -0.085 -3.71 H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10 Ca 1.529e-02 Ca+2 1.050e-02 5.154e-03 -1.979 -2.288 -0.309 -17.60 CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71 CaOH+ 9.975e-09 8.275e-09 -8.001 -8.082 -0.081 (0) CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0) H(0) 2.980e-38 H2 1.490e-38 1.504e-38 -37.827 -37.823 0.004 28.60 O(0) 2.883e-15 O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 30.84 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.004 -115.090 -0.085 21.00 H2S 0.000e+00 0.000e+00 -115.212 -115.208 0.004 37.19 S-2 0.000e+00 0.000e+00 -120.531 -120.847 -0.316 (0) S(6) 1.529e-02 SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 15.29 CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71 HSO4- 6.998e-08 5.805e-08 -7.155 -7.236 -0.081 40.80 CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(304 K, 1 atm) Anhydrite -0.24 -4.58 -4.35 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.71 -37.82 -3.11 H2 H2O(g) -1.35 -0.00 1.35 H2O H2S(g) -114.10 -122.08 -7.98 H2S O2(g) -11.90 -14.84 -2.93 O2 Sulfur -85.31 -80.56 4.74 S Reaction step 8. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.23 -4.59 -4.36 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.532e-02 1.477e-02 S 1.532e-02 1.477e-02 ----------------------------Description of solution---------------------------- pH = 6.973 Charge balance pe = 10.271 Adjusted to redox equilibrium Specific Conductance (uS/cm, 32 oC) = 2517 Density (g/cm3) = 0.99708 Volume (L) = 0.97029 Activity of water = 1.000 Ionic strength = 4.200e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 32.00 Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.070715e+02 Total O = 5.359485e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.938e-07 1.591e-07 -6.713 -6.798 -0.086 -3.68 H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 Ca 1.532e-02 Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59 CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 CaOH+ 9.673e-09 8.021e-09 -8.014 -8.096 -0.081 (0) CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) H(0) 4.263e-38 H2 2.131e-38 2.152e-38 -37.671 -37.667 0.004 28.60 O(0) 2.871e-15 O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -114.495 -114.580 -0.086 21.04 H2S 0.000e+00 0.000e+00 -114.701 -114.697 0.004 37.19 S-2 0.000e+00 0.000e+00 -120.006 -120.322 -0.316 (0) S(6) 1.532e-02 SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.38 CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 HSO4- 7.371e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(305 K, 1 atm) Anhydrite -0.23 -4.59 -4.36 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.55 -37.67 -3.12 H2 H2O(g) -1.33 -0.00 1.33 H2O H2S(g) -113.58 -121.55 -7.98 H2S O2(g) -11.90 -14.84 -2.94 O2 Sulfur -84.93 -80.21 4.72 S Reaction step 9. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.534e-02 1.479e-02 S 1.534e-02 1.479e-02 ----------------------------Description of solution---------------------------- pH = 6.960 Charge balance pe = 10.205 Adjusted to redox equilibrium Specific Conductance (uS/cm, 33 oC) = 2568 Density (g/cm3) = 0.99676 Volume (L) = 0.97060 Activity of water = 1.000 Ionic strength = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 33.00 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070716e+02 Total O = 5.359497e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66 H+ 1.277e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 Ca 1.534e-02 Ca+2 1.050e-02 5.142e-03 -1.979 -2.289 -0.310 -17.58 CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 CaOH+ 9.381e-09 7.777e-09 -8.028 -8.109 -0.081 (0) CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) H(0) 6.059e-38 H2 3.029e-38 3.059e-38 -37.519 -37.514 0.004 28.60 O(0) 2.882e-15 O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.97 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -113.996 -114.082 -0.086 21.07 H2S 0.000e+00 0.000e+00 -114.201 -114.196 0.004 37.19 S-2 0.000e+00 0.000e+00 -119.491 -119.808 -0.317 (0) S(6) 1.534e-02 SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 15.46 CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 HSO4- 7.763e-08 6.435e-08 -7.110 -7.191 -0.081 40.90 CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(306 K, 1 atm) Anhydrite -0.22 -4.59 -4.37 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.40 -37.51 -3.12 H2 H2O(g) -1.30 -0.00 1.30 H2O H2S(g) -113.07 -121.04 -7.97 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.57 -79.87 4.70 S Reaction step 10. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.536e-02 1.481e-02 S 1.536e-02 1.481e-02 ----------------------------Description of solution---------------------------- pH = 6.947 Charge balance pe = 10.139 Adjusted to redox equilibrium Specific Conductance (uS/cm, 34 oC) = 2619 Density (g/cm3) = 0.99643 Volume (L) = 0.97093 Activity of water = 1.000 Ionic strength = 4.198e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 34.00 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.070717e+02 Total O = 5.359508e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64 H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 Ca 1.536e-02 Ca+2 1.050e-02 5.134e-03 -1.979 -2.290 -0.311 -17.58 CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 CaOH+ 9.100e-09 7.541e-09 -8.041 -8.123 -0.082 (0) CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0) H(0) 8.631e-38 H2 4.315e-38 4.357e-38 -37.365 -37.361 0.004 28.60 O(0) 2.867e-15 O2 1.433e-15 1.447e-15 -14.844 -14.839 0.004 31.04 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -113.492 -113.578 -0.086 21.10 H2S 0.000e+00 0.000e+00 -113.695 -113.691 0.004 37.20 S-2 0.000e+00 0.000e+00 -118.972 -119.289 -0.317 (0) S(6) 1.536e-02 SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 15.53 CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 HSO4- 8.173e-08 6.773e-08 -7.088 -7.169 -0.082 40.95 CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(307 K, 1 atm) Anhydrite -0.21 -4.59 -4.38 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.24 -37.36 -3.12 H2 H2O(g) -1.28 -0.00 1.28 H2O H2S(g) -112.55 -120.53 -7.97 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.20 -79.52 4.68 S Reaction step 11. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.537e-02 1.482e-02 S 1.537e-02 1.482e-02 ----------------------------Description of solution---------------------------- pH = 6.935 Charge balance pe = 10.074 Adjusted to redox equilibrium Specific Conductance (uS/cm, 35 oC) = 2670 Density (g/cm3) = 0.99609 Volume (L) = 0.97127 Activity of water = 1.000 Ionic strength = 4.197e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 35.00 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070717e+02 Total O = 5.359517e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.191e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 H+ 1.354e-07 1.163e-07 -6.868 -6.935 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 Ca 1.537e-02 Ca+2 1.049e-02 5.126e-03 -1.979 -2.290 -0.311 -17.57 CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83 CaOH+ 8.829e-09 7.314e-09 -8.054 -8.136 -0.082 (0) CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0) H(0) 1.222e-37 H2 6.112e-38 6.171e-38 -37.214 -37.210 0.004 28.60 O(0) 2.872e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.10 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -112.998 -113.084 -0.086 21.12 H2S 0.000e+00 0.000e+00 -113.200 -113.195 0.004 37.20 S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) S(6) 1.537e-02 SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 15.60 CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83 HSO4- 8.602e-08 7.127e-08 -7.065 -7.147 -0.082 40.99 CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(308 K, 1 atm) Anhydrite -0.20 -4.59 -4.39 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.09 -37.21 -3.12 H2 H2O(g) -1.26 -0.00 1.26 H2O H2S(g) -112.05 -120.02 -7.97 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.83 -79.18 4.66 S Reaction step 12. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.538e-02 1.484e-02 S 1.538e-02 1.484e-02 ----------------------------Description of solution---------------------------- pH = 6.922 Charge balance pe = 10.008 Adjusted to redox equilibrium Specific Conductance (uS/cm, 36 oC) = 2720 Density (g/cm3) = 0.99574 Volume (L) = 0.97161 Activity of water = 1.000 Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 36.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070718e+02 Total O = 5.359524e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.281e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 H+ 1.394e-07 1.197e-07 -6.856 -6.922 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13 Ca 1.538e-02 Ca+2 1.049e-02 5.118e-03 -1.979 -2.291 -0.312 -17.57 CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86 CaOH+ 8.567e-09 7.095e-09 -8.067 -8.149 -0.082 (0) CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0) H(0) 1.737e-37 H2 8.686e-38 8.770e-38 -37.061 -37.057 0.004 28.60 O(0) 2.845e-15 O2 1.423e-15 1.436e-15 -14.847 -14.843 0.004 31.16 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -112.498 -112.584 -0.086 21.15 H2S 0.000e+00 0.000e+00 -112.697 -112.693 0.004 37.20 S-2 0.000e+00 0.000e+00 -117.946 -118.264 -0.318 (0) S(6) 1.538e-02 SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 15.66 CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86 HSO4- 9.052e-08 7.497e-08 -7.043 -7.125 -0.082 41.04 CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(309 K, 1 atm) Anhydrite -0.19 -4.59 -4.40 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.93 -37.06 -3.12 H2 H2O(g) -1.23 -0.00 1.23 H2O H2S(g) -111.54 -119.51 -7.97 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.47 -78.83 4.63 S Reaction step 13. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.18 -4.59 -4.42 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.539e-02 1.485e-02 S 1.539e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.910 Charge balance pe = 9.975 Adjusted to redox equilibrium Specific Conductance (uS/cm, 37 oC) = 2771 Density (g/cm3) = 0.99539 Volume (L) = 0.97196 Activity of water = 1.000 Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 37.00 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070718e+02 Total O = 5.359529e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.374e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 H+ 1.434e-07 1.231e-07 -6.843 -6.910 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 Ca 1.539e-02 Ca+2 1.048e-02 5.109e-03 -1.980 -2.292 -0.312 -17.57 CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88 CaOH+ 8.315e-09 6.884e-09 -8.080 -8.162 -0.082 (0) CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0) H(0) 2.124e-37 H2 1.062e-37 1.072e-37 -36.974 -36.970 0.004 28.60 O(0) 3.790e-15 O2 1.895e-15 1.914e-15 -14.722 -14.718 0.004 31.22 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -112.258 -112.344 -0.086 21.17 H2S 0.000e+00 0.000e+00 -112.455 -112.451 0.004 37.20 S-2 0.000e+00 0.000e+00 -117.690 -118.009 -0.319 (0) S(6) 1.539e-02 SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 15.72 CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88 HSO4- 9.522e-08 7.883e-08 -7.021 -7.103 -0.082 41.08 CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(310 K, 1 atm) Anhydrite -0.18 -4.59 -4.42 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.85 -36.97 -3.12 H2 H2O(g) -1.21 -0.00 1.21 H2O H2S(g) -111.29 -119.25 -7.97 H2S O2(g) -11.75 -14.72 -2.97 O2 Sulfur -83.29 -78.68 4.61 S Reaction step 14. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.17 -4.59 -4.43 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.540e-02 1.485e-02 S 1.540e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.898 Charge balance pe = 9.882 Adjusted to redox equilibrium Specific Conductance (uS/cm, 38 oC) = 2822 Density (g/cm3) = 0.99502 Volume (L) = 0.97232 Activity of water = 1.000 Ionic strength = 4.188e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 38.00 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070718e+02 Total O = 5.359533e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.470e-07 2.024e-07 -6.607 -6.694 -0.086 -3.58 H+ 1.475e-07 1.266e-07 -6.831 -6.898 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 Ca 1.540e-02 Ca+2 1.047e-02 5.099e-03 -1.980 -2.293 -0.312 -17.57 CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91 CaOH+ 8.072e-09 6.681e-09 -8.093 -8.175 -0.082 (0) CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0) H(0) 3.421e-37 H2 1.710e-37 1.727e-37 -36.767 -36.763 0.004 28.59 O(0) 2.897e-15 O2 1.449e-15 1.463e-15 -14.839 -14.835 0.004 31.28 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -111.539 -111.625 -0.086 21.19 H2S 0.000e+00 0.000e+00 -111.734 -111.730 0.004 37.21 S-2 0.000e+00 0.000e+00 -116.956 -117.275 -0.319 (0) S(6) 1.540e-02 SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 15.78 CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91 HSO4- 1.001e-07 8.288e-08 -6.999 -7.082 -0.082 41.12 CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(311 K, 1 atm) Anhydrite -0.17 -4.59 -4.43 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.64 -36.76 -3.13 H2 H2O(g) -1.18 -0.00 1.18 H2O H2S(g) -110.56 -118.52 -7.97 H2S O2(g) -11.86 -14.83 -2.97 O2 Sulfur -82.76 -78.17 4.59 S Reaction step 15. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.16 -4.60 -4.44 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.540e-02 1.486e-02 S 1.540e-02 1.486e-02 ----------------------------Description of solution---------------------------- pH = 6.885 Charge balance pe = 9.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 39 oC) = 2872 Density (g/cm3) = 0.99465 Volume (L) = 0.97268 Activity of water = 1.000 Ionic strength = 4.184e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 39.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070719e+02 Total O = 5.359535e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.569e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 H+ 1.517e-07 1.302e-07 -6.819 -6.885 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15 Ca 1.540e-02 Ca+2 1.046e-02 5.089e-03 -1.981 -2.293 -0.313 -17.57 CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94 CaOH+ 7.837e-09 6.484e-09 -8.106 -8.188 -0.082 (0) CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0) H(0) 4.819e-37 H2 2.410e-37 2.433e-37 -36.618 -36.614 0.004 28.59 O(0) 2.882e-15 O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.34 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -111.051 -111.138 -0.087 21.21 H2S 0.000e+00 0.000e+00 -111.245 -111.241 0.004 37.21 S-2 0.000e+00 0.000e+00 -116.453 -116.773 -0.320 (0) S(6) 1.540e-02 SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 15.83 CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94 HSO4- 1.053e-07 8.711e-08 -6.978 -7.060 -0.082 41.15 CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(312 K, 1 atm) Anhydrite -0.16 -4.60 -4.44 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.49 -36.61 -3.13 H2 H2O(g) -1.16 -0.00 1.16 H2O H2S(g) -110.06 -118.02 -7.96 H2S O2(g) -11.86 -14.84 -2.98 O2 Sulfur -82.40 -77.83 4.57 S Reaction step 16. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.540e-02 1.486e-02 S 1.540e-02 1.486e-02 ----------------------------Description of solution---------------------------- pH = 6.874 Charge balance pe = 9.754 Adjusted to redox equilibrium Specific Conductance (uS/cm, 40 oC) = 2923 Density (g/cm3) = 0.99427 Volume (L) = 0.97305 Activity of water = 1.000 Ionic strength = 4.179e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 40.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070719e+02 Total O = 5.359535e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.670e-07 2.187e-07 -6.573 -6.660 -0.087 -3.55 H+ 1.560e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 Ca 1.540e-02 Ca+2 1.045e-02 5.078e-03 -1.981 -2.294 -0.313 -17.57 CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96 CaOH+ 7.610e-09 6.295e-09 -8.119 -8.201 -0.082 (0) CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0) H(0) 6.768e-37 H2 3.384e-37 3.417e-37 -36.471 -36.466 0.004 28.59 O(0) 2.872e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -110.569 -110.656 -0.087 21.23 H2S 0.000e+00 0.000e+00 -110.761 -110.756 0.004 37.21 S-2 0.000e+00 0.000e+00 -115.955 -116.275 -0.320 (0) S(6) 1.540e-02 SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 15.88 CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96 HSO4- 1.106e-07 9.153e-08 -6.956 -7.038 -0.082 41.19 CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(313 K, 1 atm) Anhydrite -0.15 -4.60 -4.45 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.34 -36.47 -3.13 H2 H2O(g) -1.14 -0.00 1.14 H2O H2S(g) -109.57 -117.53 -7.96 H2S O2(g) -11.85 -14.84 -2.98 O2 Sulfur -82.05 -77.50 4.55 S Reaction step 17. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.540e-02 1.485e-02 S 1.540e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.862 Charge balance pe = 9.691 Adjusted to redox equilibrium Specific Conductance (uS/cm, 41 oC) = 2973 Density (g/cm3) = 0.99388 Volume (L) = 0.97343 Activity of water = 1.000 Ionic strength = 4.174e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 41.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070719e+02 Total O = 5.359534e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.775e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 H+ 1.603e-07 1.375e-07 -6.795 -6.862 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 Ca 1.540e-02 Ca+2 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -17.57 CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99 CaOH+ 7.392e-09 6.113e-09 -8.131 -8.214 -0.083 (0) CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0) H(0) 9.450e-37 H2 4.725e-37 4.771e-37 -36.326 -36.321 0.004 28.59 O(0) 2.883e-15 O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 31.46 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -110.096 -110.183 -0.087 21.25 H2S 0.000e+00 0.000e+00 -110.286 -110.281 0.004 37.22 S-2 0.000e+00 0.000e+00 -115.467 -115.787 -0.321 (0) S(6) 1.540e-02 SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 15.92 CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99 HSO4- 1.163e-07 9.614e-08 -6.935 -7.017 -0.083 41.22 CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(314 K, 1 atm) Anhydrite -0.14 -4.60 -4.46 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.19 -36.32 -3.13 H2 H2O(g) -1.12 -0.00 1.12 H2O H2S(g) -109.08 -117.04 -7.96 H2S O2(g) -11.85 -14.84 -2.99 O2 Sulfur -81.70 -77.18 4.53 S Reaction step 18. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.13 -4.60 -4.48 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.540e-02 1.485e-02 S 1.540e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.850 Charge balance pe = 9.629 Adjusted to redox equilibrium Specific Conductance (uS/cm, 42 oC) = 3023 Density (g/cm3) = 0.99349 Volume (L) = 0.97382 Activity of water = 1.000 Ionic strength = 4.168e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 42.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070718e+02 Total O = 5.359532e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.883e-07 2.360e-07 -6.540 -6.627 -0.087 -3.54 H+ 1.647e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17 Ca 1.540e-02 Ca+2 1.042e-02 5.054e-03 -1.982 -2.296 -0.314 -17.57 CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01 CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0) CaOH+ 7.181e-09 5.937e-09 -8.144 -8.226 -0.083 (0) H(0) 1.317e-36 H2 6.585e-37 6.648e-37 -36.181 -36.177 0.004 28.59 O(0) 2.894e-15 O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.626 -109.713 -0.087 21.26 H2S 0.000e+00 0.000e+00 -109.813 -109.809 0.004 37.22 S-2 0.000e+00 0.000e+00 -114.981 -115.303 -0.321 (0) S(6) 1.540e-02 SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 15.96 CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01 HSO4- 1.221e-07 1.010e-07 -6.913 -6.996 -0.083 41.26 CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(315 K, 1 atm) Anhydrite -0.13 -4.60 -4.48 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.05 -36.18 -3.13 H2 H2O(g) -1.09 -0.00 1.09 H2O H2S(g) -108.60 -116.56 -7.96 H2S O2(g) -11.84 -14.84 -2.99 O2 Sulfur -81.36 -76.85 4.51 S Reaction step 19. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.12 -4.60 -4.49 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.539e-02 1.484e-02 S 1.539e-02 1.484e-02 ----------------------------Description of solution---------------------------- pH = 6.839 Charge balance pe = 9.566 Adjusted to redox equilibrium Specific Conductance (uS/cm, 43 oC) = 3073 Density (g/cm3) = 0.99308 Volume (L) = 0.97421 Activity of water = 1.000 Ionic strength = 4.161e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 43.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070718e+02 Total O = 5.359527e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.994e-07 2.451e-07 -6.524 -6.611 -0.087 -3.54 H+ 1.691e-07 1.450e-07 -6.772 -6.839 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18 Ca 1.539e-02 Ca+2 1.040e-02 5.042e-03 -1.983 -2.297 -0.315 -17.57 CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04 CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0) CaOH+ 6.978e-09 5.768e-09 -8.156 -8.239 -0.083 (0) H(0) 1.837e-36 H2 9.183e-37 9.271e-37 -36.037 -36.033 0.004 28.59 O(0) 2.887e-15 O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 31.57 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.154 -109.241 -0.087 21.28 H2S 0.000e+00 0.000e+00 -109.339 -109.335 0.004 37.22 S-2 0.000e+00 0.000e+00 -114.494 -114.816 -0.321 (0) S(6) 1.539e-02 SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 15.99 CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04 HSO4- 1.282e-07 1.060e-07 -6.892 -6.975 -0.083 41.29 CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(316 K, 1 atm) Anhydrite -0.12 -4.60 -4.49 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.90 -36.03 -3.13 H2 H2O(g) -1.07 -0.00 1.07 H2O H2S(g) -108.12 -116.08 -7.96 H2S O2(g) -11.84 -14.84 -3.00 O2 Sulfur -81.01 -76.53 4.49 S Reaction step 20. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.538e-02 1.483e-02 S 1.538e-02 1.483e-02 ----------------------------Description of solution---------------------------- pH = 6.827 Charge balance pe = 9.504 Adjusted to redox equilibrium Specific Conductance (uS/cm, 44 oC) = 3122 Density (g/cm3) = 0.99267 Volume (L) = 0.97461 Activity of water = 1.000 Ionic strength = 4.154e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 44.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.070718e+02 Total O = 5.359521e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.109e-07 2.544e-07 -6.507 -6.594 -0.087 -3.53 H+ 1.737e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 Ca 1.538e-02 Ca+2 1.039e-02 5.028e-03 -1.984 -2.299 -0.315 -17.58 CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0) CaOH+ 6.782e-09 5.604e-09 -8.169 -8.251 -0.083 (0) H(0) 2.559e-36 H2 1.279e-36 1.292e-36 -35.893 -35.889 0.004 28.59 O(0) 2.874e-15 O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.62 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.684 -108.771 -0.087 21.29 H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 37.22 S-2 0.000e+00 0.000e+00 -114.008 -114.330 -0.322 (0) S(6) 1.538e-02 SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 16.02 CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 HSO4- 1.346e-07 1.112e-07 -6.871 -6.954 -0.083 41.32 CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(317 K, 1 atm) Anhydrite -0.11 -4.61 -4.50 CaSO4 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.76 -35.89 -3.13 H2 H2O(g) -1.05 -0.00 1.05 H2O H2S(g) -107.64 -115.60 -7.96 H2S O2(g) -11.83 -14.84 -3.00 O2 Sulfur -80.67 -76.20 4.46 S Reaction step 21. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.537e-02 1.482e-02 S 1.537e-02 1.482e-02 ----------------------------Description of solution---------------------------- pH = 6.816 Charge balance pe = 9.442 Adjusted to redox equilibrium Specific Conductance (uS/cm, 45 oC) = 3171 Density (g/cm3) = 0.99225 Volume (L) = 0.97502 Activity of water = 1.000 Ionic strength = 4.147e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 45.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070717e+02 Total O = 5.359514e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.227e-07 2.640e-07 -6.491 -6.578 -0.087 -3.53 H+ 1.782e-07 1.527e-07 -6.749 -6.816 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 Ca 1.537e-02 Ca+2 1.037e-02 5.015e-03 -1.984 -2.300 -0.315 -17.58 CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0) CaOH+ 6.593e-09 5.446e-09 -8.181 -8.264 -0.083 (0) H(0) 3.538e-36 H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59 O(0) 2.894e-15 O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.226 -108.313 -0.087 21.30 H2S 0.000e+00 0.000e+00 -108.406 -108.401 0.004 37.23 S-2 0.000e+00 0.000e+00 -113.535 -113.857 -0.322 (0) S(6) 1.537e-02 SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 16.05 CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 HSO4- 1.413e-07 1.167e-07 -6.850 -6.933 -0.083 41.35 CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(318 K, 1 atm) Anhydrite -0.10 -4.61 -4.51 CaSO4 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.62 -35.75 -3.13 H2 H2O(g) -1.03 -0.00 1.03 H2O H2S(g) -107.18 -115.13 -7.95 H2S O2(g) -11.83 -14.84 -3.01 O2 Sulfur -80.33 -75.88 4.44 S Reaction step 22. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.09 -4.61 -4.53 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.535e-02 1.481e-02 S 1.535e-02 1.481e-02 ----------------------------Description of solution---------------------------- pH = 6.805 Charge balance pe = 9.381 Adjusted to redox equilibrium Specific Conductance (uS/cm, 46 oC) = 3220 Density (g/cm3) = 0.99183 Volume (L) = 0.97543 Activity of water = 1.000 Ionic strength = 4.139e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 46.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070717e+02 Total O = 5.359505e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.348e-07 2.739e-07 -6.475 -6.562 -0.087 -3.53 H+ 1.829e-07 1.567e-07 -6.738 -6.805 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20 Ca 1.535e-02 Ca+2 1.035e-02 5.001e-03 -1.985 -2.301 -0.316 -17.58 CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11 CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0) CaOH+ 6.410e-09 5.294e-09 -8.193 -8.276 -0.083 (0) H(0) 4.905e-36 H2 2.452e-36 2.476e-36 -35.610 -35.606 0.004 28.59 O(0) 2.886e-15 O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.72 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -107.763 -107.850 -0.087 21.31 H2S 0.000e+00 0.000e+00 -107.940 -107.936 0.004 37.23 S-2 0.000e+00 0.000e+00 -113.057 -113.379 -0.323 (0) S(6) 1.535e-02 SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 16.07 CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11 HSO4- 1.482e-07 1.224e-07 -6.829 -6.912 -0.083 41.37 CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(319 K, 1 atm) Anhydrite -0.09 -4.61 -4.53 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.47 -35.61 -3.13 H2 H2O(g) -1.00 -0.00 1.00 H2O H2S(g) -106.70 -114.65 -7.95 H2S O2(g) -11.82 -14.84 -3.01 O2 Sulfur -79.99 -75.56 4.42 S Reaction step 23. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.08 -4.61 -4.54 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.533e-02 1.479e-02 S 1.533e-02 1.479e-02 ----------------------------Description of solution---------------------------- pH = 6.794 Charge balance pe = 9.320 Adjusted to redox equilibrium Specific Conductance (uS/cm, 47 oC) = 3269 Density (g/cm3) = 0.99140 Volume (L) = 0.97586 Activity of water = 1.000 Ionic strength = 4.130e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 47.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070716e+02 Total O = 5.359495e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.473e-07 2.840e-07 -6.459 -6.547 -0.087 -3.53 H+ 1.876e-07 1.607e-07 -6.727 -6.794 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21 Ca 1.533e-02 Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 -17.59 CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13 CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0) CaOH+ 6.234e-09 5.148e-09 -8.205 -8.288 -0.083 (0) H(0) 6.770e-36 H2 3.385e-36 3.417e-36 -35.470 -35.466 0.004 28.59 O(0) 2.892e-15 O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 31.77 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -107.307 -107.394 -0.087 21.32 H2S 0.000e+00 0.000e+00 -107.481 -107.477 0.004 37.23 S-2 0.000e+00 0.000e+00 -112.586 -112.909 -0.323 (0) S(6) 1.533e-02 SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 16.08 CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13 HSO4- 1.554e-07 1.283e-07 -6.808 -6.892 -0.083 41.40 CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(320 K, 1 atm) Anhydrite -0.08 -4.61 -4.54 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.33 -35.47 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O H2S(g) -106.24 -114.19 -7.95 H2S O2(g) -11.82 -14.84 -3.02 O2 Sulfur -79.65 -75.25 4.40 S Reaction step 24. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.531e-02 1.477e-02 S 1.531e-02 1.477e-02 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance pe = 9.257 Adjusted to redox equilibrium Specific Conductance (uS/cm, 48 oC) = 3317 Density (g/cm3) = 0.99096 Volume (L) = 0.97628 Activity of water = 1.000 Ionic strength = 4.121e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 48.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070715e+02 Total O = 5.359483e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.602e-07 2.945e-07 -6.443 -6.531 -0.087 -3.54 H+ 1.923e-07 1.647e-07 -6.716 -6.783 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22 Ca 1.531e-02 Ca+2 1.030e-02 4.971e-03 -1.987 -2.304 -0.316 -17.60 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15 CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0) CaOH+ 6.064e-09 5.006e-09 -8.217 -8.300 -0.083 (0) H(0) 9.422e-36 H2 4.711e-36 4.756e-36 -35.327 -35.323 0.004 28.59 O(0) 2.839e-15 O2 1.419e-15 1.433e-15 -14.848 -14.844 0.004 31.83 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -106.836 -106.923 -0.087 21.33 H2S 0.000e+00 0.000e+00 -107.008 -107.004 0.004 37.23 S-2 0.000e+00 0.000e+00 -112.099 -112.423 -0.323 (0) S(6) 1.531e-02 SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 16.10 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15 HSO4- 1.630e-07 1.345e-07 -6.788 -6.871 -0.083 41.42 CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(321 K, 1 atm) Anhydrite -0.07 -4.62 -4.55 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -32.19 -35.32 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O H2S(g) -105.76 -113.71 -7.95 H2S O2(g) -11.82 -14.84 -3.02 O2 Sulfur -79.31 -74.92 4.38 S Reaction step 25. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.06 -4.62 -4.56 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.529e-02 1.475e-02 S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- pH = 6.773 Charge balance pe = 9.198 Adjusted to redox equilibrium Specific Conductance (uS/cm, 49 oC) = 3365 Density (g/cm3) = 0.99051 Volume (L) = 0.97672 Activity of water = 1.000 Ionic strength = 4.111e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 49.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.070714e+02 Total O = 5.359470e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.734e-07 3.053e-07 -6.428 -6.515 -0.088 -3.54 H+ 1.971e-07 1.688e-07 -6.705 -6.773 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 Ca 1.529e-02 Ca+2 1.028e-02 4.955e-03 -1.988 -2.305 -0.317 -17.60 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17 CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0) CaOH+ 5.900e-09 4.870e-09 -8.229 -8.312 -0.083 (0) H(0) 1.290e-35 H2 6.448e-36 6.509e-36 -35.191 -35.186 0.004 28.59 O(0) 2.870e-15 O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 31.88 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -106.393 -106.481 -0.088 21.33 H2S 0.000e+00 0.000e+00 -106.563 -106.559 0.004 37.23 S-2 0.000e+00 0.000e+00 -111.642 -111.966 -0.324 (0) S(6) 1.529e-02 SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 16.11 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17 HSO4- 1.708e-07 1.410e-07 -6.768 -6.851 -0.083 41.44 CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(322 K, 1 atm) Anhydrite -0.06 -4.62 -4.56 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -32.05 -35.19 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O H2S(g) -105.31 -113.25 -7.95 H2S O2(g) -11.81 -14.84 -3.03 O2 Sulfur -78.98 -74.62 4.36 S Reaction step 26. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.05 -4.62 -4.58 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.526e-02 1.472e-02 S 1.526e-02 1.472e-02 ----------------------------Description of solution---------------------------- pH = 6.762 Charge balance pe = -1.872 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 3413 Density (g/cm3) = 0.99006 Volume (L) = 0.97716 Activity of water = 1.000 Ionic strength = 4.101e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 50.00 Electrical balance (eq) = -8.232e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 41 Total H = 1.070713e+02 Total O = 5.359455e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 3.871e-07 3.164e-07 -6.412 -6.500 -0.088 -3.55 H+ 2.020e-07 1.729e-07 -6.695 -6.762 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 Ca 1.526e-02 Ca+2 1.025e-02 4.939e-03 -1.989 -2.306 -0.317 -17.61 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19 CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0) CaOH+ 5.742e-09 4.738e-09 -8.241 -8.324 -0.083 (0) H(0) 1.847e-13 H2 9.233e-14 9.321e-14 -13.035 -13.031 0.004 28.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.879 -58.875 0.004 31.92 S(-2) 2.258e-18 HS- 1.343e-18 1.097e-18 -17.872 -17.960 -0.088 21.34 H2S 9.153e-19 9.239e-19 -18.038 -18.034 0.004 37.24 S-2 7.845e-24 3.721e-24 -23.105 -23.429 -0.324 (0) S(6) 1.526e-02 SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 16.12 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19 HSO4- 1.790e-07 1.477e-07 -6.747 -6.831 -0.083 41.46 CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 1 atm) Anhydrite -0.05 -4.62 -4.58 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -9.89 -13.03 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O H2S(g) -16.77 -24.72 -7.95 H2S O2(g) -55.85 -58.88 -3.03 O2 Sulfur -12.60 -8.25 4.34 S Reaction step 27. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.04 -4.62 -4.59 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.524e-02 1.470e-02 S 1.524e-02 1.470e-02 ----------------------------Description of solution---------------------------- pH = 6.752 Charge balance pe = 9.078 Adjusted to redox equilibrium Specific Conductance (uS/cm, 51 oC) = 3460 Density (g/cm3) = 0.98960 Volume (L) = 0.97761 Activity of water = 1.000 Ionic strength = 4.090e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 51.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070712e+02 Total O = 5.359439e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.011e-07 3.278e-07 -6.397 -6.484 -0.088 -3.56 H+ 2.069e-07 1.771e-07 -6.684 -6.752 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24 Ca 1.524e-02 Ca+2 1.023e-02 4.923e-03 -1.990 -2.308 -0.317 -17.62 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21 CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0) CaOH+ 5.589e-09 4.611e-09 -8.253 -8.336 -0.084 (0) H(0) 2.423e-35 H2 1.211e-35 1.223e-35 -34.917 -34.913 0.004 28.59 O(0) 2.881e-15 O2 1.441e-15 1.454e-15 -14.841 -14.837 0.004 31.97 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -105.502 -105.590 -0.088 21.34 H2S 0.000e+00 0.000e+00 -105.666 -105.661 0.004 37.24 S-2 0.000e+00 0.000e+00 -110.720 -111.044 -0.324 (0) S(6) 1.524e-02 SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 16.12 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21 HSO4- 1.875e-07 1.547e-07 -6.727 -6.811 -0.084 41.48 CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(324 K, 1 atm) Anhydrite -0.04 -4.62 -4.59 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.78 -34.91 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O H2S(g) -104.40 -112.34 -7.95 H2S O2(g) -11.80 -14.84 -3.03 O2 Sulfur -78.33 -74.00 4.32 S Reaction step 28. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.521e-02 1.467e-02 S 1.521e-02 1.467e-02 ----------------------------Description of solution---------------------------- pH = 6.742 Charge balance pe = 9.018 Adjusted to redox equilibrium Specific Conductance (uS/cm, 52 oC) = 3507 Density (g/cm3) = 0.98913 Volume (L) = 0.97806 Activity of water = 1.000 Ionic strength = 4.079e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 52.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.070711e+02 Total O = 5.359422e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.155e-07 3.395e-07 -6.381 -6.469 -0.088 -3.57 H+ 2.118e-07 1.813e-07 -6.674 -6.742 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25 Ca 1.521e-02 Ca+2 1.020e-02 4.906e-03 -1.991 -2.309 -0.318 -17.63 CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23 CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0) CaOH+ 5.441e-09 4.488e-09 -8.264 -8.348 -0.084 (0) H(0) 3.321e-35 H2 1.660e-35 1.676e-35 -34.780 -34.776 0.004 28.59 O(0) 2.871e-15 O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 32.02 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -105.056 -105.143 -0.088 21.34 H2S 0.000e+00 0.000e+00 -105.216 -105.212 0.004 37.24 S-2 0.000e+00 0.000e+00 -110.259 -110.583 -0.325 (0) S(6) 1.521e-02 SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 16.12 CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23 HSO4- 1.963e-07 1.619e-07 -6.707 -6.791 -0.084 41.50 CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(325 K, 1 atm) Anhydrite -0.03 -4.63 -4.60 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.64 -34.78 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O H2S(g) -103.94 -111.89 -7.94 H2S O2(g) -11.80 -14.84 -3.04 O2 Sulfur -78.00 -73.69 4.30 S Reaction step 29. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.02 -4.63 -4.61 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.517e-02 1.464e-02 S 1.517e-02 1.464e-02 ----------------------------Description of solution---------------------------- pH = 6.731 Charge balance pe = 8.957 Adjusted to redox equilibrium Specific Conductance (uS/cm, 53 oC) = 3554 Density (g/cm3) = 0.98866 Volume (L) = 0.97852 Activity of water = 1.000 Ionic strength = 4.068e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 53.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070710e+02 Total O = 5.359403e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.304e-07 3.516e-07 -6.366 -6.454 -0.088 -3.58 H+ 2.168e-07 1.856e-07 -6.664 -6.731 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26 Ca 1.517e-02 Ca+2 1.017e-02 4.889e-03 -1.993 -2.311 -0.318 -17.64 CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25 CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0) CaOH+ 5.299e-09 4.370e-09 -8.276 -8.360 -0.084 (0) H(0) 4.556e-35 H2 2.278e-35 2.299e-35 -34.642 -34.638 0.004 28.59 O(0) 2.844e-15 O2 1.422e-15 1.435e-15 -14.847 -14.843 0.004 32.07 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -104.607 -104.695 -0.088 21.34 H2S 0.000e+00 0.000e+00 -104.765 -104.761 0.004 37.24 S-2 0.000e+00 0.000e+00 -109.795 -110.120 -0.325 (0) S(6) 1.517e-02 SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 16.12 CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25 HSO4- 2.055e-07 1.695e-07 -6.687 -6.771 -0.084 41.51 CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(326 K, 1 atm) Anhydrite -0.02 -4.63 -4.61 CaSO4 Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.50 -34.64 -3.14 H2 H2O(g) -0.85 -0.00 0.85 H2O H2S(g) -103.48 -111.43 -7.94 H2S O2(g) -11.80 -14.84 -3.04 O2 Sulfur -77.67 -73.38 4.28 S Reaction step 30. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.01 -4.63 -4.63 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.514e-02 1.460e-02 S 1.514e-02 1.460e-02 ----------------------------Description of solution---------------------------- pH = 6.722 Charge balance pe = -1.621 Adjusted to redox equilibrium Specific Conductance (uS/cm, 54 oC) = 3600 Density (g/cm3) = 0.98818 Volume (L) = 0.97899 Activity of water = 1.000 Ionic strength = 4.056e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 54.00 Electrical balance (eq) = -1.191e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.070708e+02 Total O = 5.359383e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.456e-07 3.640e-07 -6.351 -6.439 -0.088 -3.59 H+ 2.219e-07 1.899e-07 -6.654 -6.722 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27 Ca 1.514e-02 Ca+2 1.014e-02 4.871e-03 -1.994 -2.312 -0.318 -17.65 CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27 CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0) CaOH+ 5.161e-09 4.256e-09 -8.287 -8.371 -0.084 (0) H(0) 6.798e-14 H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 S(-2) 1.653e-20 HS- 9.719e-21 7.939e-21 -20.012 -20.100 -0.088 21.34 H2S 6.806e-21 6.870e-21 -20.167 -20.163 0.004 37.24 S-2 6.524e-26 3.087e-26 -25.185 -25.511 -0.325 (0) S(6) 1.514e-02 SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 16.11 CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27 HSO4- 2.150e-07 1.773e-07 -6.667 -6.751 -0.084 41.53 CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(327 K, 1 atm) Anhydrite -0.01 -4.63 -4.63 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.83 -0.00 0.83 H2O H2S(g) -18.88 -26.82 -7.94 H2S O2(g) -53.88 -56.92 -3.05 O2 Sulfur -14.23 -9.96 4.26 S Reaction step 31. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.845e-01 Gypsum -0.00 -4.64 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.500e-02 1.554e-02 S 1.500e-02 1.554e-02 ----------------------------Description of solution---------------------------- pH = 6.711 Charge balance pe = 8.832 Adjusted to redox equilibrium Specific Conductance (uS/cm, 55 oC) = 3627 Density (g/cm3) = 0.98768 Volume (L) = 1.05211 Activity of water = 1.000 Ionic strength = 4.020e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 55.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756840e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60 H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28 Ca 1.500e-02 Ca+2 1.005e-02 4.833e-03 -1.998 -2.316 -0.318 -17.67 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0) H(0) 8.762e-35 H2 4.381e-35 4.422e-35 -34.358 -34.354 0.004 28.58 O(0) 2.643e-15 O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.16 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.673 -103.761 -0.088 21.34 H2S 0.000e+00 0.000e+00 -103.824 -103.820 0.004 37.25 S-2 0.000e+00 0.000e+00 -108.832 -109.157 -0.325 (0) S(6) 1.500e-02 SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.10 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(328 K, 1 atm) Anhydrite -0.00 -4.64 -4.64 CaSO4 Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -31.22 -34.35 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O H2S(g) -102.53 -110.47 -7.94 H2S O2(g) -11.83 -14.87 -3.05 O2 Sulfur -76.98 -72.73 4.25 S Reaction step 32. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01 Gypsum -0.01 -4.65 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.470e-02 1.523e-02 S 1.470e-02 1.523e-02 ----------------------------Description of solution---------------------------- pH = 6.700 Charge balance pe = 8.794 Adjusted to redox equilibrium Specific Conductance (uS/cm, 56 oC) = 3623 Density (g/cm3) = 0.98715 Volume (L) = 1.05261 Activity of water = 1.000 Ionic strength = 3.946e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 56.00 Electrical balance (eq) = -1.236e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756715e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62 H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29 Ca 1.470e-02 Ca+2 9.866e-03 4.760e-03 -2.006 -2.322 -0.317 -17.68 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0) H(0) 1.089e-34 H2 5.447e-35 5.497e-35 -34.264 -34.260 0.004 28.58 O(0) 3.153e-15 O2 1.577e-15 1.591e-15 -14.802 -14.798 0.004 32.20 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.398 -103.486 -0.087 21.34 H2S 0.000e+00 0.000e+00 -103.545 -103.541 0.004 37.25 S-2 0.000e+00 0.000e+00 -108.545 -108.868 -0.323 (0) S(6) 1.470e-02 SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.07 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(329 K, 1 atm) Anhydrite -0.00 -4.65 -4.65 CaSO4 Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O H2(g) -31.12 -34.26 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O H2S(g) -102.25 -110.19 -7.94 H2S O2(g) -11.75 -14.80 -3.05 O2 Sulfur -76.78 -72.55 4.23 S Reaction step 33. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01 Gypsum -0.02 -4.67 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.441e-02 1.493e-02 S 1.441e-02 1.493e-02 ----------------------------Description of solution---------------------------- pH = 6.690 Charge balance pe = 8.719 Adjusted to redox equilibrium Specific Conductance (uS/cm, 57 oC) = 3618 Density (g/cm3) = 0.98662 Volume (L) = 1.05312 Activity of water = 1.000 Ionic strength = 3.874e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 57.00 Electrical balance (eq) = -1.234e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756593e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64 H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30 Ca 1.441e-02 Ca+2 9.684e-03 4.689e-03 -2.014 -2.329 -0.315 -17.70 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0) H(0) 1.604e-34 H2 8.019e-35 8.091e-35 -34.096 -34.092 0.004 28.58 O(0) 2.673e-15 O2 1.337e-15 1.349e-15 -14.874 -14.870 0.004 32.25 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -102.830 -102.917 -0.087 21.33 H2S 0.000e+00 0.000e+00 -102.971 -102.967 0.004 37.25 S-2 0.000e+00 0.000e+00 -107.964 -108.285 -0.321 (0) S(6) 1.441e-02 SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.05 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(330 K, 1 atm) Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O H2(g) -30.95 -34.09 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O H2S(g) -101.67 -109.61 -7.94 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -76.36 -72.15 4.21 S Reaction step 34. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.854e-01 Gypsum -0.03 -4.68 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.412e-02 1.463e-02 S 1.412e-02 1.463e-02 ----------------------------Description of solution---------------------------- pH = 6.679 Charge balance pe = 8.663 Adjusted to redox equilibrium Specific Conductance (uS/cm, 58 oC) = 3612 Density (g/cm3) = 0.98608 Volume (L) = 1.05363 Activity of water = 1.000 Ionic strength = 3.802e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 58.00 Electrical balance (eq) = -1.232e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756472e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66 H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 Ca 1.412e-02 Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) H(0) 2.164e-34 H2 1.082e-34 1.091e-34 -33.966 -33.962 0.004 28.58 O(0) 2.689e-15 O2 1.344e-15 1.356e-15 -14.871 -14.868 0.004 32.29 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -102.412 -102.499 -0.086 21.32 H2S 0.000e+00 0.000e+00 -102.548 -102.545 0.004 37.25 S-2 0.000e+00 0.000e+00 -107.534 -107.854 -0.320 (0) S(6) 1.412e-02 SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.02 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(331 K, 1 atm) Anhydrite -0.00 -4.68 -4.68 CaSO4 Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O H2(g) -30.82 -33.96 -3.14 H2 H2O(g) -0.75 -0.00 0.75 H2O H2S(g) -101.24 -109.18 -7.94 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -76.05 -71.86 4.19 S Reaction step 35. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01 Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.383e-02 1.433e-02 S 1.383e-02 1.433e-02 ----------------------------Description of solution---------------------------- pH = 6.669 Charge balance pe = 8.606 Adjusted to redox equilibrium Specific Conductance (uS/cm, 59 oC) = 3605 Density (g/cm3) = 0.98553 Volume (L) = 1.05415 Activity of water = 1.000 Ionic strength = 3.731e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 59.00 Electrical balance (eq) = -1.230e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756354e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68 H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 Ca 1.383e-02 Ca+2 9.328e-03 4.548e-03 -2.030 -2.342 -0.312 -17.74 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) H(0) 2.931e-34 H2 1.465e-34 1.478e-34 -33.834 -33.830 0.004 28.58 O(0) 2.673e-15 O2 1.337e-15 1.348e-15 -14.874 -14.870 0.004 32.34 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.988 -102.073 -0.086 21.31 H2S 0.000e+00 0.000e+00 -102.119 -102.115 0.004 37.25 S-2 0.000e+00 0.000e+00 -107.097 -107.415 -0.318 (0) S(6) 1.383e-02 SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 15.99 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(332 K, 1 atm) Anhydrite -0.00 -4.69 -4.69 CaSO4 Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O H2(g) -30.69 -33.83 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O H2S(g) -100.80 -108.74 -7.94 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.74 -71.57 4.17 S Reaction step 36. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01 Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.355e-02 1.404e-02 S 1.355e-02 1.404e-02 ----------------------------Description of solution---------------------------- pH = 6.658 Charge balance pe = 8.550 Adjusted to redox equilibrium Specific Conductance (uS/cm, 60 oC) = 3597 Density (g/cm3) = 0.98498 Volume (L) = 1.05468 Activity of water = 1.000 Ionic strength = 3.662e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 60.00 Electrical balance (eq) = -1.228e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756238e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70 H+ 2.559e-07 2.197e-07 -6.592 -6.658 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32 Ca 1.355e-02 Ca+2 9.155e-03 4.478e-03 -2.038 -2.349 -0.311 -17.76 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0) H(0) 3.941e-34 H2 1.971e-34 1.987e-34 -33.705 -33.702 0.004 28.58 O(0) 2.687e-15 O2 1.343e-15 1.355e-15 -14.872 -14.868 0.004 32.38 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.575 -101.660 -0.085 21.30 H2S 0.000e+00 0.000e+00 -101.701 -101.697 0.004 37.26 S-2 0.000e+00 0.000e+00 -106.672 -106.988 -0.317 (0) S(6) 1.355e-02 SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 15.95 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(333 K, 1 atm) Anhydrite -0.00 -4.71 -4.71 CaSO4 Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O H2(g) -30.56 -33.70 -3.14 H2 H2O(g) -0.71 -0.00 0.71 H2O H2S(g) -100.38 -108.32 -7.94 H2S O2(g) -11.80 -14.87 -3.06 O2 Sulfur -75.43 -71.28 4.15 S Reaction step 37. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01 Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.328e-02 1.375e-02 S 1.328e-02 1.375e-02 ----------------------------Description of solution---------------------------- pH = 6.648 Charge balance pe = 8.494 Adjusted to redox equilibrium Specific Conductance (uS/cm, 61 oC) = 3589 Density (g/cm3) = 0.98443 Volume (L) = 1.05521 Activity of water = 1.000 Ionic strength = 3.594e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 61.00 Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756123e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73 H+ 2.619e-07 2.250e-07 -6.582 -6.648 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33 Ca 1.328e-02 Ca+2 8.984e-03 4.410e-03 -2.047 -2.356 -0.309 -17.78 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0) H(0) 5.312e-34 H2 2.656e-34 2.678e-34 -33.576 -33.572 0.004 28.58 O(0) 2.678e-15 O2 1.339e-15 1.350e-15 -14.873 -14.870 0.004 32.42 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.157 -101.242 -0.085 21.29 H2S 0.000e+00 0.000e+00 -101.278 -101.274 0.004 37.26 S-2 0.000e+00 0.000e+00 -106.242 -106.557 -0.315 (0) S(6) 1.328e-02 SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 15.92 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(334 K, 1 atm) Anhydrite 0.00 -4.72 -4.72 CaSO4 Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O H2(g) -30.43 -33.57 -3.14 H2 H2O(g) -0.69 -0.00 0.69 H2O H2S(g) -99.95 -107.89 -7.94 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -75.12 -70.99 4.13 S Reaction step 38. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.73 -4.73 1.000e+00 1.987e+00 9.865e-01 Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.300e-02 1.347e-02 S 1.300e-02 1.347e-02 ----------------------------Description of solution---------------------------- pH = 6.638 Charge balance pe = 8.438 Adjusted to redox equilibrium Specific Conductance (uS/cm, 62 oC) = 3580 Density (g/cm3) = 0.98387 Volume (L) = 1.05576 Activity of water = 1.000 Ionic strength = 3.526e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 62.00 Electrical balance (eq) = -1.225e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.756010e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75 H+ 2.679e-07 2.303e-07 -6.572 -6.638 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34 Ca 1.300e-02 Ca+2 8.816e-03 4.343e-03 -2.055 -2.362 -0.308 -17.80 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) H(0) 7.130e-34 H2 3.565e-34 3.594e-34 -33.448 -33.444 0.004 28.58 O(0) 2.683e-15 O2 1.341e-15 1.352e-15 -14.872 -14.869 0.004 32.47 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.747 -100.831 -0.084 21.28 H2S 0.000e+00 0.000e+00 -100.862 -100.859 0.004 37.26 S-2 0.000e+00 0.000e+00 -105.819 -106.133 -0.313 (0) S(6) 1.300e-02 SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 15.87 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(335 K, 1 atm) Anhydrite -0.00 -4.73 -4.73 CaSO4 Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O H2(g) -30.31 -33.44 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O H2S(g) -99.53 -107.47 -7.94 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.82 -70.71 4.11 S Reaction step 39. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01 Gypsum -0.08 -4.75 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.274e-02 1.320e-02 S 1.274e-02 1.320e-02 ----------------------------Description of solution---------------------------- pH = 6.628 Charge balance pe = 8.383 Adjusted to redox equilibrium Specific Conductance (uS/cm, 63 oC) = 3570 Density (g/cm3) = 0.98331 Volume (L) = 1.05631 Activity of water = 1.000 Ionic strength = 3.460e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 63.00 Electrical balance (eq) = -1.224e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755900e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78 H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35 Ca 1.274e-02 Ca+2 8.650e-03 4.276e-03 -2.063 -2.369 -0.306 -17.82 CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) CaOH+ 3.623e-09 3.010e-09 -8.441 -8.521 -0.080 (0) H(0) 9.573e-34 H2 4.786e-34 4.825e-34 -33.320 -33.317 0.003 28.58 O(0) 2.676e-15 O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.336 -100.420 -0.084 21.27 H2S 0.000e+00 0.000e+00 -100.446 -100.442 0.003 37.26 S-2 0.000e+00 0.000e+00 -105.395 -105.707 -0.312 (0) S(6) 1.274e-02 SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 15.83 CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(336 K, 1 atm) Anhydrite 0.00 -4.75 -4.75 CaSO4 Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O H2(g) -30.18 -33.32 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -99.11 -107.05 -7.94 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.52 -70.42 4.09 S Reaction step 40. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.871e-01 Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.247e-02 1.292e-02 S 1.247e-02 1.292e-02 ----------------------------Description of solution---------------------------- pH = 6.618 Charge balance pe = 8.328 Adjusted to redox equilibrium Specific Conductance (uS/cm, 64 oC) = 3560 Density (g/cm3) = 0.98274 Volume (L) = 1.05686 Activity of water = 1.000 Ionic strength = 3.395e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 64.00 Electrical balance (eq) = -1.222e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755791e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81 H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36 Ca 1.247e-02 Ca+2 8.488e-03 4.210e-03 -2.071 -2.376 -0.305 -17.85 CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) CaOH+ 3.483e-09 2.897e-09 -8.458 -8.538 -0.080 (0) H(0) 1.281e-33 H2 6.406e-34 6.457e-34 -33.193 -33.190 0.003 28.58 O(0) 2.677e-15 O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.929 -100.012 -0.083 21.25 H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 37.26 S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) S(6) 1.247e-02 SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 15.78 CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(337 K, 1 atm) Anhydrite 0.00 -4.76 -4.76 CaSO4 Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O H2(g) -30.05 -33.19 -3.14 H2 H2O(g) -0.63 -0.00 0.63 H2O H2S(g) -98.70 -106.63 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -74.22 -70.14 4.08 S Reaction step 41. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01 Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.222e-02 1.266e-02 S 1.222e-02 1.266e-02 ----------------------------Description of solution---------------------------- pH = 6.608 Charge balance pe = 8.273 Adjusted to redox equilibrium Specific Conductance (uS/cm, 65 oC) = 3549 Density (g/cm3) = 0.98216 Volume (L) = 1.05743 Activity of water = 1.000 Ionic strength = 3.331e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 65.00 Electrical balance (eq) = -1.221e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84 H+ 2.864e-07 2.466e-07 -6.543 -6.608 -0.065 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37 Ca 1.222e-02 Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -17.87 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) H(0) 1.712e-33 H2 8.558e-34 8.624e-34 -33.068 -33.064 0.003 28.58 O(0) 2.679e-15 O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.59 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24 H2S 0.000e+00 0.000e+00 -99.625 -99.621 0.003 37.26 S-2 0.000e+00 0.000e+00 -104.561 -104.869 -0.308 (0) S(6) 1.222e-02 SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 15.73 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(338 K, 1 atm) Anhydrite -0.00 -4.77 -4.77 CaSO4 Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O H2(g) -29.93 -33.06 -3.14 H2 H2O(g) -0.61 -0.00 0.61 H2O H2S(g) -98.28 -106.22 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.92 -69.86 4.06 S Reaction step 42. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01 Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.196e-02 1.239e-02 S 1.196e-02 1.239e-02 ----------------------------Description of solution---------------------------- pH = 6.598 Charge balance pe = 8.219 Adjusted to redox equilibrium Specific Conductance (uS/cm, 66 oC) = 3537 Density (g/cm3) = 0.98158 Volume (L) = 1.05800 Activity of water = 1.000 Ionic strength = 3.268e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 66.00 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755579e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87 H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38 Ca 1.196e-02 Ca+2 8.171e-03 4.081e-03 -2.088 -2.389 -0.301 -17.89 CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0) H(0) 2.280e-33 H2 1.140e-33 1.149e-33 -32.943 -32.940 0.003 28.58 O(0) 2.686e-15 O2 1.343e-15 1.353e-15 -14.872 -14.869 0.003 32.63 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.126 -99.208 -0.082 21.22 H2S 0.000e+00 0.000e+00 -99.219 -99.216 0.003 37.27 S-2 0.000e+00 0.000e+00 -104.149 -104.456 -0.307 (0) S(6) 1.196e-02 SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 15.68 CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(339 K, 1 atm) Anhydrite -0.00 -4.79 -4.79 CaSO4 Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O H2(g) -29.80 -32.94 -3.14 H2 H2O(g) -0.59 -0.00 0.59 H2O H2S(g) -97.87 -105.81 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.62 -69.58 4.04 S Reaction step 43. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01 Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.171e-02 1.214e-02 S 1.171e-02 1.214e-02 ----------------------------Description of solution---------------------------- pH = 6.589 Charge balance pe = 8.164 Adjusted to redox equilibrium Specific Conductance (uS/cm, 67 oC) = 3525 Density (g/cm3) = 0.98100 Volume (L) = 1.05858 Activity of water = 1.000 Ionic strength = 3.206e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 67.00 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755476e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90 H+ 2.990e-07 2.578e-07 -6.524 -6.589 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39 Ca 1.171e-02 Ca+2 8.016e-03 4.018e-03 -2.096 -2.396 -0.300 -17.92 CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) CaOH+ 3.100e-09 2.586e-09 -8.509 -8.587 -0.079 (0) H(0) 3.045e-33 H2 1.523e-33 1.534e-33 -32.817 -32.814 0.003 28.58 O(0) 2.672e-15 O2 1.336e-15 1.346e-15 -14.874 -14.871 0.003 32.67 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -98.722 -98.804 -0.082 21.21 H2S 0.000e+00 0.000e+00 -98.810 -98.807 0.003 37.27 S-2 0.000e+00 0.000e+00 -103.733 -104.038 -0.305 (0) S(6) 1.171e-02 SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 15.62 CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(340 K, 1 atm) Anhydrite 0.00 -4.80 -4.80 CaSO4 Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O H2(g) -29.68 -32.81 -3.14 H2 H2O(g) -0.57 -0.00 0.57 H2O H2S(g) -97.46 -105.39 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.32 -69.30 4.02 S Reaction step 44. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01 Gypsum -0.13 -4.81 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.147e-02 1.188e-02 S 1.147e-02 1.188e-02 ----------------------------Description of solution---------------------------- pH = 6.579 Charge balance pe = 8.110 Adjusted to redox equilibrium Specific Conductance (uS/cm, 68 oC) = 3512 Density (g/cm3) = 0.98041 Volume (L) = 1.05916 Activity of water = 1.000 Ionic strength = 3.145e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 68.00 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755375e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93 H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40 Ca 1.147e-02 Ca+2 7.864e-03 3.955e-03 -2.104 -2.403 -0.298 -17.95 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0) H(0) 4.044e-33 H2 2.022e-33 2.037e-33 -32.694 -32.691 0.003 28.58 O(0) 2.677e-15 O2 1.339e-15 1.348e-15 -14.873 -14.870 0.003 32.71 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -98.327 -98.408 -0.082 21.19 H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 37.27 S-2 0.000e+00 0.000e+00 -103.326 -103.629 -0.304 (0) S(6) 1.147e-02 SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 15.56 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(341 K, 1 atm) Anhydrite 0.00 -4.81 -4.81 CaSO4 Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O H2(g) -29.55 -32.69 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O H2S(g) -97.06 -104.99 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.03 -69.03 4.00 S Reaction step 45. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.884e-01 Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.123e-02 1.163e-02 S 1.123e-02 1.163e-02 ----------------------------Description of solution---------------------------- pH = 6.570 Charge balance pe = 8.056 Adjusted to redox equilibrium Specific Conductance (uS/cm, 69 oC) = 3499 Density (g/cm3) = 0.97981 Volume (L) = 1.05975 Activity of water = 1.000 Ionic strength = 3.086e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 69.00 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755276e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97 H+ 3.118e-07 2.692e-07 -6.506 -6.570 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42 Ca 1.123e-02 Ca+2 7.714e-03 3.893e-03 -2.113 -2.410 -0.297 -17.97 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0) H(0) 5.365e-33 H2 2.682e-33 2.702e-33 -32.571 -32.568 0.003 28.58 O(0) 2.680e-15 O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.75 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.934 -98.015 -0.081 21.17 H2S 0.000e+00 0.000e+00 -98.010 -98.007 0.003 37.27 S-2 0.000e+00 0.000e+00 -102.920 -103.222 -0.302 (0) S(6) 1.123e-02 SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 15.50 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(342 K, 1 atm) Anhydrite 0.00 -4.83 -4.83 CaSO4 Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O H2(g) -29.43 -32.57 -3.14 H2 H2O(g) -0.53 -0.00 0.53 H2O H2S(g) -96.65 -104.58 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -72.74 -68.75 3.99 S Reaction step 46. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01 Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.099e-02 1.139e-02 S 1.099e-02 1.139e-02 ----------------------------Description of solution---------------------------- pH = 6.561 Charge balance pe = 8.003 Adjusted to redox equilibrium Specific Conductance (uS/cm, 70 oC) = 3485 Density (g/cm3) = 0.97921 Volume (L) = 1.06035 Activity of water = 1.000 Ionic strength = 3.027e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 70.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.755178e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00 H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43 Ca 1.099e-02 Ca+2 7.567e-03 3.832e-03 -2.121 -2.417 -0.295 -18.00 CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) CaOH+ 2.765e-09 2.312e-09 -8.558 -8.636 -0.078 (0) H(0) 7.103e-33 H2 3.551e-33 3.576e-33 -32.450 -32.447 0.003 28.58 O(0) 2.686e-15 O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.79 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.543 -97.624 -0.081 21.15 H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 37.27 S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) S(6) 1.099e-02 SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 15.43 CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(343 K, 1 atm) Anhydrite -0.00 -4.84 -4.84 CaSO4 Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O H2(g) -29.31 -32.45 -3.14 H2 H2O(g) -0.52 -0.00 0.51 H2O H2S(g) -96.25 -104.18 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -72.45 -68.48 3.97 S Reaction step 47. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.888e-01 Gypsum -0.15 -4.85 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.076e-02 1.115e-02 S 1.076e-02 1.115e-02 ----------------------------Description of solution---------------------------- pH = 6.552 Charge balance pe = 7.948 Adjusted to redox equilibrium Specific Conductance (uS/cm, 71 oC) = 3470 Density (g/cm3) = 0.97861 Volume (L) = 1.06096 Activity of water = 1.000 Ionic strength = 2.969e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 71.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.755082e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04 H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44 Ca 1.076e-02 Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0) H(0) 9.462e-33 H2 4.731e-33 4.763e-33 -32.325 -32.322 0.003 28.58 O(0) 2.649e-15 O2 1.324e-15 1.333e-15 -14.878 -14.875 0.003 32.83 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.142 -97.222 -0.080 21.12 H2S 0.000e+00 0.000e+00 -97.207 -97.204 0.003 37.27 S-2 0.000e+00 0.000e+00 -102.104 -102.403 -0.299 (0) S(6) 1.076e-02 SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 15.36 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(344 K, 1 atm) Anhydrite -0.00 -4.85 -4.85 CaSO4 Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O H2(g) -29.19 -32.32 -3.14 H2 H2O(g) -0.50 -0.00 0.50 H2O H2S(g) -95.84 -103.77 -7.93 H2S O2(g) -11.78 -14.88 -3.09 O2 Sulfur -72.16 -68.20 3.95 S Reaction step 48. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01 Gypsum -0.16 -4.87 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.054e-02 1.092e-02 S 1.054e-02 1.092e-02 ----------------------------Description of solution---------------------------- pH = 6.543 Charge balance pe = 7.926 Adjusted to redox equilibrium Specific Conductance (uS/cm, 72 oC) = 3455 Density (g/cm3) = 0.97800 Volume (L) = 1.06157 Activity of water = 1.000 Ionic strength = 2.912e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 72.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.754988e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08 H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45 Ca 1.054e-02 Ca+2 7.281e-03 3.713e-03 -2.138 -2.430 -0.292 -18.06 CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0) H(0) 1.087e-32 H2 5.433e-33 5.469e-33 -32.265 -32.262 0.003 28.58 O(0) 3.504e-15 O2 1.752e-15 1.764e-15 -14.756 -14.754 0.003 32.87 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.997 -97.077 -0.080 21.10 H2S 0.000e+00 0.000e+00 -97.057 -97.054 0.003 37.27 S-2 0.000e+00 0.000e+00 -101.947 -102.245 -0.297 (0) S(6) 1.054e-02 SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 15.29 CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(345 K, 1 atm) Anhydrite 0.00 -4.87 -4.87 CaSO4 Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O H2(g) -29.13 -32.26 -3.13 H2 H2O(g) -0.48 -0.00 0.48 H2O H2S(g) -95.69 -103.62 -7.93 H2S O2(g) -11.66 -14.75 -3.09 O2 Sulfur -72.05 -68.12 3.93 S Reaction step 49. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01 Gypsum -0.17 -4.88 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.031e-02 1.069e-02 S 1.031e-02 1.069e-02 ----------------------------Description of solution---------------------------- pH = 6.534 Charge balance pe = 7.873 Adjusted to redox equilibrium Specific Conductance (uS/cm, 73 oC) = 3440 Density (g/cm3) = 0.97739 Volume (L) = 1.06219 Activity of water = 1.000 Ionic strength = 2.856e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 73.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.754896e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12 H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46 Ca 1.031e-02 Ca+2 7.141e-03 3.654e-03 -2.146 -2.437 -0.291 -18.09 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) H(0) 1.431e-32 H2 7.157e-33 7.205e-33 -32.145 -32.142 0.003 28.58 O(0) 3.511e-15 O2 1.755e-15 1.767e-15 -14.756 -14.753 0.003 32.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.614 -96.693 -0.079 21.08 H2S 0.000e+00 0.000e+00 -96.668 -96.665 0.003 37.28 S-2 0.000e+00 0.000e+00 -101.552 -101.848 -0.296 (0) S(6) 1.031e-02 SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 15.21 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(346 K, 1 atm) Anhydrite -0.00 -4.88 -4.88 CaSO4 Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O H2(g) -29.01 -32.14 -3.13 H2 H2O(g) -0.46 -0.00 0.46 H2O H2S(g) -95.30 -103.23 -7.93 H2S O2(g) -11.66 -14.75 -3.09 O2 Sulfur -71.77 -67.85 3.92 S Reaction step 50. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01 Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.010e-02 1.046e-02 S 1.010e-02 1.046e-02 ----------------------------Description of solution---------------------------- pH = 6.525 Charge balance pe = 7.790 Adjusted to redox equilibrium Specific Conductance (uS/cm, 74 oC) = 3423 Density (g/cm3) = 0.97677 Volume (L) = 1.06282 Activity of water = 1.000 Ionic strength = 2.802e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 74.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.754806e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16 H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47 Ca 1.010e-02 Ca+2 7.004e-03 3.596e-03 -2.155 -2.444 -0.289 -18.12 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0) H(0) 2.169e-32 H2 1.085e-32 1.092e-32 -31.965 -31.962 0.003 28.58 O(0) 2.650e-15 O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.95 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -95.988 -96.066 -0.079 21.05 H2S 0.000e+00 0.000e+00 -96.036 -96.033 0.003 37.28 S-2 0.000e+00 0.000e+00 -100.913 -101.207 -0.294 (0) S(6) 1.010e-02 SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 15.13 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(347 K, 1 atm) Anhydrite -0.00 -4.89 -4.89 CaSO4 Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O H2(g) -28.83 -31.96 -3.13 H2 H2O(g) -0.44 -0.00 0.44 H2O H2S(g) -94.66 -102.59 -7.93 H2S O2(g) -11.78 -14.87 -3.10 O2 Sulfur -71.30 -67.40 3.90 S Reaction step 51. Using solution 1. Pure water Using pure phase assemblage 1. Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite 0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.898e-01 Gypsum -0.19 -4.91 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.882e-03 1.024e-02 S 9.882e-03 1.024e-02 ----------------------------Description of solution---------------------------- pH = 6.516 Charge balance pe = 7.763 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 3407 Density (g/cm3) = 0.97614 Volume (L) = 1.06345 Activity of water = 1.000 Ionic strength = 2.748e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 75.00 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.150124e+02 Total O = 5.754717e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20 H+ 3.515e-07 3.046e-07 -6.454 -6.516 -0.062 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48 Ca 9.882e-03 Ca+2 6.869e-03 3.539e-03 -2.163 -2.451 -0.288 -18.15 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0) H(0) 2.533e-32 H2 1.266e-32 1.274e-32 -31.897 -31.895 0.003 28.58 O(0) 3.359e-15 O2 1.679e-15 1.690e-15 -14.775 -14.772 0.003 32.99 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -95.813 -95.891 -0.078 21.03 H2S 0.000e+00 0.000e+00 -95.855 -95.853 0.003 37.28 S-2 0.000e+00 0.000e+00 -100.727 -101.019 -0.293 (0) S(6) 9.882e-03 SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 15.05 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 1 atm) Anhydrite 0.00 -4.91 -4.91 CaSO4 Gypsum -0.19 -4.91 -4.72 CaSO4:2H2O H2(g) -28.76 -31.89 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O H2S(g) -94.48 -102.41 -7.93 H2S O2(g) -11.67 -14.77 -3.10 O2 Sulfur -71.18 -67.29 3.88 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ------------------------------ End of Run after 0.07 Seconds. ------------------------------