Input file: ../examples/ex2 Output file: ex2.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES MEAN_GAMMAS 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 (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 Temperature (°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 -42.063 -42.063 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) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 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 -4.55 -4.31 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.55 -4.55 1.000e+00 1.986e+00 9.856e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.493e-02 1.440e-02 S 1.493e-02 1.440e-02 ----------------------------Description of solution---------------------------- pH = 7.068 Charge balance pe = 10.738 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 2494 Density (g/cm³) = 0.99907 Volume (L) = 0.96735 Viscosity (mPa s) = 0.89929 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.400e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070700e+02 Total O = 5.359260e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.444e-07 1.184e-07 -6.841 -6.927 -0.086 -3.89 H+ 9.950e-08 8.546e-08 -7.002 -7.068 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Ca 1.493e-02 Ca+2 1.100e-02 5.375e-03 -1.959 -2.270 -0.311 -17.65 CaSO4 3.929e-03 3.946e-03 -2.406 -2.404 0.002 7.22 CaOH+ 1.259e-08 1.043e-08 -7.900 -7.982 -0.082 (0) CaHSO4+ 3.411e-09 2.826e-09 -8.467 -8.549 -0.082 (0) H(0) 3.417e-39 H2 1.709e-39 1.726e-39 -38.767 -38.763 0.004 28.61 O(0) 2.882e-15 O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -118.062 -118.148 -0.086 20.77 H2S 0.000e+00 0.000e+00 -118.279 -118.275 0.004 36.27 S-2 0.000e+00 0.000e+00 -123.680 -123.998 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -237.832 -237.827 0.004 30.09 S(6) 1.493e-02 SO4-2 1.100e-02 5.264e-03 -1.959 -2.279 -0.320 14.91 CaSO4 3.929e-03 3.946e-03 -2.406 -2.404 0.002 7.22 HSO4- 5.279e-08 4.374e-08 -7.277 -7.359 -0.082 40.44 CaHSO4+ 3.411e-09 2.826e-09 -8.467 -8.549 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.23 -4.55 -4.31 CaSO4 Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O H2(g) -35.66 -38.76 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -117.28 -125.22 -7.94 H2S O2(g) -11.94 -14.84 -2.89 O2 Sulfur -87.54 -82.66 4.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.22 -4.55 -4.33 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.55 -4.55 1.000e+00 1.986e+00 9.856e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.497e-02 1.444e-02 S 1.497e-02 1.444e-02 ----------------------------Description of solution---------------------------- pH = 7.054 Charge balance pe = 10.667 Adjusted to redox equilibrium Specific Conductance (µS/cm, 26°C) = 2539 Density (g/cm³) = 0.99881 Volume (L) = 0.96760 Viscosity (mPa s) = 0.87919 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.379e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 26.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070702e+02 Total O = 5.359285e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.509e-07 1.237e-07 -6.821 -6.908 -0.086 -3.86 H+ 1.027e-07 8.823e-08 -6.988 -7.054 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Ca 1.497e-02 Ca+2 1.095e-02 5.349e-03 -1.961 -2.272 -0.311 -17.64 CaSO4 4.023e-03 4.041e-03 -2.395 -2.393 0.002 7.32 CaOH+ 1.214e-08 1.006e-08 -7.916 -7.997 -0.082 (0) CaHSO4+ 3.566e-09 2.955e-09 -8.448 -8.529 -0.082 (0) H(0) 4.996e-39 H2 2.498e-39 2.523e-39 -38.602 -38.598 0.004 28.60 O(0) 2.885e-15 O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.48 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -117.520 -117.607 -0.086 20.82 H2S 0.000e+00 0.000e+00 -117.737 -117.732 0.004 36.51 S-2 0.000e+00 0.000e+00 -123.122 -123.441 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -236.736 -236.732 0.004 30.05 S(6) 1.497e-02 SO4-2 1.095e-02 5.240e-03 -1.961 -2.281 -0.320 15.04 CaSO4 4.023e-03 4.041e-03 -2.395 -2.393 0.002 7.32 HSO4- 5.545e-08 4.594e-08 -7.256 -7.338 -0.082 40.51 CaHSO4+ 3.566e-09 2.955e-09 -8.448 -8.529 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(299 K, 1 atm) Anhydrite -0.22 -4.55 -4.33 CaSO4 Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O H2(g) -35.49 -38.60 -3.10 H2 H2O(g) -1.48 -0.00 1.48 H2O H2S(g) -116.73 -124.66 -7.93 H2S O2(g) -11.94 -14.84 -2.90 O2 Sulfur -87.15 -82.29 4.86 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.21 -4.56 -4.35 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.56 -4.56 1.000e+00 1.986e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.501e-02 1.448e-02 S 1.501e-02 1.448e-02 ----------------------------Description of solution---------------------------- pH = 7.041 Charge balance pe = 10.597 Adjusted to redox equilibrium Specific Conductance (µS/cm, 27°C) = 2584 Density (g/cm³) = 0.99854 Volume (L) = 0.96787 Viscosity (mPa s) = 0.85981 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.357e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 27.00 Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070703e+02 Total O = 5.359308e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.575e-07 1.292e-07 -6.803 -6.889 -0.086 -3.82 H+ 1.060e-07 9.107e-08 -6.975 -7.041 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 Ca 1.501e-02 Ca+2 1.089e-02 5.323e-03 -1.963 -2.274 -0.311 -17.63 CaSO4 4.117e-03 4.136e-03 -2.385 -2.383 0.002 7.42 CaOH+ 1.170e-08 9.697e-09 -7.932 -8.013 -0.082 (0) CaHSO4+ 3.727e-09 3.088e-09 -8.429 -8.510 -0.082 (0) H(0) 7.302e-39 H2 3.651e-39 3.688e-39 -38.438 -38.433 0.004 28.60 O(0) 2.875e-15 O2 1.437e-15 1.452e-15 -14.842 -14.838 0.004 30.55 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -116.979 -117.065 -0.086 20.86 H2S 0.000e+00 0.000e+00 -117.194 -117.189 0.004 36.75 S-2 0.000e+00 0.000e+00 -122.565 -122.883 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -235.640 -235.636 0.004 30.00 S(6) 1.501e-02 SO4-2 1.089e-02 5.215e-03 -1.963 -2.283 -0.320 15.17 CaSO4 4.117e-03 4.136e-03 -2.385 -2.383 0.002 7.42 HSO4- 5.824e-08 4.825e-08 -7.235 -7.317 -0.082 40.57 CaHSO4+ 3.727e-09 3.088e-09 -8.429 -8.510 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(300 K, 1 atm) Anhydrite -0.21 -4.56 -4.35 CaSO4 Gypsum 0.00 -4.56 -4.56 CaSO4:2H2O H2(g) -35.33 -38.43 -3.11 H2 H2O(g) -1.45 -0.00 1.45 H2O H2S(g) -116.17 -124.11 -7.93 H2S O2(g) -11.93 -14.84 -2.91 O2 Sulfur -86.75 -81.91 4.84 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.20 -4.56 -4.36 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.56 -4.56 1.000e+00 1.985e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.505e-02 1.451e-02 S 1.505e-02 1.451e-02 ----------------------------Description of solution---------------------------- pH = 7.027 Charge balance pe = 10.527 Adjusted to redox equilibrium Specific Conductance (µS/cm, 28°C) = 2627 Density (g/cm³) = 0.99827 Volume (L) = 0.96815 Viscosity (mPa s) = 0.84110 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.334e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 28.00 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070705e+02 Total O = 5.359329e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.644e-07 1.349e-07 -6.784 -6.870 -0.086 -3.79 H+ 1.094e-07 9.398e-08 -6.961 -7.027 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 Ca 1.505e-02 Ca+2 1.084e-02 5.296e-03 -1.965 -2.276 -0.311 -17.62 CaSO4 4.212e-03 4.231e-03 -2.376 -2.374 0.002 7.52 CaOH+ 1.128e-08 9.348e-09 -7.948 -8.029 -0.082 (0) CaHSO4+ 3.893e-09 3.226e-09 -8.410 -8.491 -0.082 (0) H(0) 1.061e-38 H2 5.307e-39 5.360e-39 -38.275 -38.271 0.004 28.60 O(0) 2.879e-15 O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 30.63 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -116.446 -116.532 -0.086 20.90 H2S 0.000e+00 0.000e+00 -116.660 -116.655 0.004 36.98 S-2 0.000e+00 0.000e+00 -122.017 -122.335 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -234.561 -234.557 0.004 29.96 S(6) 1.505e-02 SO4-2 1.084e-02 5.189e-03 -1.965 -2.285 -0.320 15.29 CaSO4 4.212e-03 4.231e-03 -2.376 -2.374 0.002 7.52 HSO4- 6.114e-08 5.066e-08 -7.214 -7.295 -0.082 40.63 CaHSO4+ 3.893e-09 3.226e-09 -8.410 -8.491 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(301 K, 1 atm) Anhydrite -0.20 -4.56 -4.36 CaSO4 Gypsum 0.00 -4.56 -4.56 CaSO4:2H2O H2(g) -35.16 -38.27 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O H2S(g) -115.63 -123.56 -7.93 H2S O2(g) -11.92 -14.84 -2.91 O2 Sulfur -86.36 -81.55 4.81 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.19 -4.57 -4.38 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.57 -4.57 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 = 7.013 Charge balance pe = 10.458 Adjusted to redox equilibrium Specific Conductance (µS/cm, 29°C) = 2670 Density (g/cm³) = 0.99798 Volume (L) = 0.96843 Viscosity (mPa s) = 0.82304 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.310e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 29.00 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070706e+02 Total O = 5.359349e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.715e-07 1.407e-07 -6.766 -6.852 -0.086 -3.76 H+ 1.129e-07 9.697e-08 -6.947 -7.013 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 Ca 1.508e-02 Ca+2 1.078e-02 5.268e-03 -1.968 -2.278 -0.311 -17.61 CaSO4 4.306e-03 4.326e-03 -2.366 -2.364 0.002 7.62 CaOH+ 1.088e-08 9.012e-09 -7.964 -8.045 -0.082 (0) CaHSO4+ 4.065e-09 3.368e-09 -8.391 -8.473 -0.082 (0) H(0) 1.540e-38 H2 7.702e-39 7.779e-39 -38.113 -38.109 0.004 28.60 O(0) 2.877e-15 O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.70 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.915 -116.001 -0.086 20.94 H2S 0.000e+00 0.000e+00 -116.128 -116.123 0.004 37.21 S-2 0.000e+00 0.000e+00 -121.471 -121.789 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -233.487 -233.482 0.004 29.91 S(6) 1.508e-02 SO4-2 1.078e-02 5.162e-03 -1.968 -2.287 -0.320 15.40 CaSO4 4.306e-03 4.326e-03 -2.366 -2.364 0.002 7.62 HSO4- 6.418e-08 5.318e-08 -7.193 -7.274 -0.082 40.69 CaHSO4+ 4.065e-09 3.368e-09 -8.391 -8.473 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(302 K, 1 atm) Anhydrite -0.19 -4.57 -4.38 CaSO4 Gypsum 0.00 -4.57 -4.57 CaSO4:2H2O H2(g) -35.00 -38.11 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O H2S(g) -115.09 -123.01 -7.93 H2S O2(g) -11.92 -14.84 -2.92 O2 Sulfur -85.97 -81.18 4.79 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.18 -4.57 -4.39 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.57 -4.57 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.511e-02 1.458e-02 S 1.511e-02 1.458e-02 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 10.389 Adjusted to redox equilibrium Specific Conductance (µS/cm, 30°C) = 2712 Density (g/cm³) = 0.99768 Volume (L) = 0.96872 Viscosity (mPa s) = 0.80560 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.285e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 30.00 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070707e+02 Total O = 5.359368e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.788e-07 1.467e-07 -6.748 -6.834 -0.086 -3.73 H+ 1.165e-07 1.000e-07 -6.934 -7.000 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 Ca 1.511e-02 Ca+2 1.071e-02 5.239e-03 -1.970 -2.281 -0.311 -17.60 CaSO4 4.401e-03 4.420e-03 -2.356 -2.355 0.002 7.71 CaOH+ 1.048e-08 8.688e-09 -7.979 -8.061 -0.082 (0) CaHSO4+ 4.242e-09 3.515e-09 -8.372 -8.454 -0.082 (0) H(0) 2.225e-38 H2 1.113e-38 1.124e-38 -37.954 -37.949 0.004 28.60 O(0) 2.886e-15 O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.77 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.392 -115.478 -0.086 20.97 H2S 0.000e+00 0.000e+00 -115.603 -115.598 0.004 37.42 S-2 0.000e+00 0.000e+00 -120.932 -121.250 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -232.427 -232.422 0.004 29.87 S(6) 1.511e-02 SO4-2 1.071e-02 5.134e-03 -1.970 -2.290 -0.319 15.51 CaSO4 4.401e-03 4.420e-03 -2.356 -2.355 0.002 7.71 HSO4- 6.735e-08 5.581e-08 -7.172 -7.253 -0.082 40.75 CaHSO4+ 4.242e-09 3.515e-09 -8.372 -8.454 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(303 K, 1 atm) Anhydrite -0.18 -4.57 -4.39 CaSO4 Gypsum 0.00 -4.57 -4.57 CaSO4:2H2O H2(g) -34.84 -37.95 -3.11 H2 H2O(g) -1.38 -0.00 1.38 H2O H2S(g) -114.55 -122.48 -7.93 H2S O2(g) -11.91 -14.84 -2.93 O2 Sulfur -85.59 -80.82 4.77 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.16 -4.58 -4.41 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 1.514e-02 1.461e-02 S 1.514e-02 1.461e-02 ----------------------------Description of solution---------------------------- pH = 6.986 Charge balance pe = 10.320 Adjusted to redox equilibrium Specific Conductance (µS/cm, 31°C) = 2753 Density (g/cm³) = 0.99738 Volume (L) = 0.96903 Viscosity (mPa s) = 0.78874 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.259e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 31.00 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070709e+02 Total O = 5.359385e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.863e-07 1.529e-07 -6.730 -6.816 -0.086 -3.70 H+ 1.201e-07 1.032e-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 1.514e-02 Ca+2 1.065e-02 5.209e-03 -1.973 -2.283 -0.311 -17.59 CaSO4 4.495e-03 4.515e-03 -2.347 -2.345 0.002 7.80 CaOH+ 1.011e-08 8.376e-09 -7.995 -8.077 -0.082 (0) CaHSO4+ 4.424e-09 3.667e-09 -8.354 -8.436 -0.082 (0) H(0) 3.220e-38 H2 1.610e-38 1.626e-38 -37.793 -37.789 0.004 28.60 O(0) 2.870e-15 O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.84 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -114.865 -114.951 -0.086 21.01 H2S 0.000e+00 0.000e+00 -115.074 -115.070 0.004 37.64 S-2 0.000e+00 0.000e+00 -120.390 -120.708 -0.318 (0) (H2S)2 0.000e+00 0.000e+00 -231.360 -231.356 0.004 29.82 S(6) 1.514e-02 SO4-2 1.065e-02 5.105e-03 -1.973 -2.292 -0.319 15.61 CaSO4 4.495e-03 4.515e-03 -2.347 -2.345 0.002 7.80 HSO4- 7.065e-08 5.855e-08 -7.151 -7.232 -0.082 40.80 CaHSO4+ 4.424e-09 3.667e-09 -8.354 -8.436 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(304 K, 1 atm) Anhydrite -0.16 -4.58 -4.41 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.68 -37.79 -3.11 H2 H2O(g) -1.35 -0.00 1.35 H2O H2S(g) -114.01 -121.94 -7.93 H2S O2(g) -11.91 -14.84 -2.93 O2 Sulfur -85.20 -80.46 4.74 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.15 -4.58 -4.43 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 = 6.973 Charge balance pe = 10.253 Adjusted to redox equilibrium Specific Conductance (µS/cm, 32°C) = 2793 Density (g/cm³) = 0.99706 Volume (L) = 0.96934 Viscosity (mPa s) = 0.77244 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.232e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 32.00 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070710e+02 Total O = 5.359400e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.941e-07 1.592e-07 -6.712 -6.798 -0.086 -3.68 H+ 1.238e-07 1.064e-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 1.517e-02 Ca+2 1.058e-02 5.178e-03 -1.976 -2.286 -0.310 -17.59 CaSO4 4.589e-03 4.609e-03 -2.338 -2.336 0.002 7.88 CaOH+ 9.742e-09 8.075e-09 -8.011 -8.093 -0.082 (0) CaHSO4+ 4.613e-09 3.823e-09 -8.336 -8.418 -0.082 (0) H(0) 4.626e-38 H2 2.313e-38 2.336e-38 -37.636 -37.632 0.004 28.60 O(0) 2.879e-15 O2 1.439e-15 1.454e-15 -14.842 -14.838 0.004 30.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -114.350 -114.436 -0.086 21.04 H2S 0.000e+00 0.000e+00 -114.557 -114.553 0.004 37.85 S-2 0.000e+00 0.000e+00 -119.860 -120.178 -0.317 (0) (H2S)2 0.000e+00 0.000e+00 -230.316 -230.312 0.004 29.78 S(6) 1.517e-02 SO4-2 1.058e-02 5.076e-03 -1.976 -2.295 -0.319 15.70 CaSO4 4.589e-03 4.609e-03 -2.338 -2.336 0.002 7.88 HSO4- 7.410e-08 6.141e-08 -7.130 -7.212 -0.082 40.85 CaHSO4+ 4.613e-09 3.823e-09 -8.336 -8.418 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(305 K, 1 atm) Anhydrite -0.15 -4.58 -4.43 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.52 -37.63 -3.12 H2 H2O(g) -1.33 -0.00 1.33 H2O H2S(g) -113.48 -121.41 -7.92 H2S O2(g) -11.90 -14.84 -2.94 O2 Sulfur -84.82 -80.10 4.72 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.14 -4.59 -4.44 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.519e-02 1.465e-02 S 1.519e-02 1.465e-02 ----------------------------Description of solution---------------------------- pH = 6.960 Charge balance pe = 10.185 Adjusted to redox equilibrium Specific Conductance (µS/cm, 33°C) = 2832 Density (g/cm³) = 0.99674 Volume (L) = 0.96965 Viscosity (mPa s) = 0.75668 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.204e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 33.00 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070710e+02 Total O = 5.359414e+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+ 1.276e-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 1.519e-02 Ca+2 1.051e-02 5.146e-03 -1.978 -2.289 -0.310 -17.58 CaSO4 4.683e-03 4.703e-03 -2.330 -2.328 0.002 7.97 CaOH+ 9.392e-09 7.785e-09 -8.027 -8.109 -0.081 (0) CaHSO4+ 4.807e-09 3.984e-09 -8.318 -8.400 -0.081 (0) H(0) 6.647e-38 H2 3.324e-38 3.356e-38 -37.478 -37.474 0.004 28.60 O(0) 2.871e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.97 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -113.834 -113.920 -0.086 21.07 H2S 0.000e+00 0.000e+00 -114.039 -114.035 0.004 38.05 S-2 0.000e+00 0.000e+00 -119.329 -119.647 -0.317 (0) (H2S)2 0.000e+00 0.000e+00 -229.270 -229.266 0.004 29.73 S(6) 1.519e-02 SO4-2 1.051e-02 5.045e-03 -1.978 -2.297 -0.319 15.79 CaSO4 4.683e-03 4.703e-03 -2.330 -2.328 0.002 7.97 HSO4- 7.769e-08 6.440e-08 -7.110 -7.191 -0.081 40.90 CaHSO4+ 4.807e-09 3.984e-09 -8.318 -8.400 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(306 K, 1 atm) Anhydrite -0.14 -4.59 -4.44 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.36 -37.47 -3.12 H2 H2O(g) -1.30 -0.00 1.30 H2O H2S(g) -112.96 -120.88 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.44 -79.74 4.70 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.13 -4.59 -4.46 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 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 = 6.947 Charge balance pe = 10.118 Adjusted to redox equilibrium Specific Conductance (µS/cm, 34°C) = 2870 Density (g/cm³) = 0.99641 Volume (L) = 0.96998 Viscosity (mPa s) = 0.74143 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.175e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 34.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070711e+02 Total O = 5.359426e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.102e-07 1.726e-07 -6.677 -6.763 -0.086 -3.64 H+ 1.315e-07 1.130e-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 1.521e-02 Ca+2 1.044e-02 5.114e-03 -1.981 -2.291 -0.310 -17.58 CaSO4 4.776e-03 4.796e-03 -2.321 -2.319 0.002 8.05 CaOH+ 9.054e-09 7.506e-09 -8.043 -8.125 -0.081 (0) CaHSO4+ 5.006e-09 4.150e-09 -8.300 -8.382 -0.081 (0) H(0) 9.522e-38 H2 4.761e-38 4.807e-38 -37.322 -37.318 0.004 28.60 O(0) 2.866e-15 O2 1.433e-15 1.447e-15 -14.844 -14.840 0.004 31.04 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -113.323 -113.409 -0.086 21.10 H2S 0.000e+00 0.000e+00 -113.526 -113.522 0.004 38.25 S-2 0.000e+00 0.000e+00 -118.803 -119.120 -0.317 (0) (H2S)2 0.000e+00 0.000e+00 -228.234 -228.230 0.004 29.68 S(6) 1.521e-02 SO4-2 1.044e-02 5.014e-03 -1.981 -2.300 -0.318 15.88 CaSO4 4.776e-03 4.796e-03 -2.321 -2.319 0.002 8.05 HSO4- 8.143e-08 6.751e-08 -7.089 -7.171 -0.081 40.95 CaHSO4+ 5.006e-09 4.150e-09 -8.300 -8.382 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(307 K, 1 atm) Anhydrite -0.13 -4.59 -4.46 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.20 -37.32 -3.12 H2 H2O(g) -1.28 -0.00 1.28 H2O H2S(g) -112.43 -120.36 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.07 -79.39 4.68 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.523e-02 1.469e-02 S 1.523e-02 1.469e-02 ----------------------------Description of solution---------------------------- pH = 6.934 Charge balance pe = 10.052 Adjusted to redox equilibrium Specific Conductance (µS/cm, 35°C) = 2907 Density (g/cm³) = 0.99607 Volume (L) = 0.97031 Viscosity (mPa s) = 0.72667 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.146e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 35.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070712e+02 Total O = 5.359437e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.186e-07 1.795e-07 -6.660 -6.746 -0.086 -3.62 H+ 1.355e-07 1.164e-07 -6.868 -6.934 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 Ca 1.523e-02 Ca+2 1.036e-02 5.080e-03 -1.984 -2.294 -0.310 -17.58 CaSO4 4.869e-03 4.890e-03 -2.313 -2.311 0.002 8.13 CaOH+ 8.728e-09 7.237e-09 -8.059 -8.140 -0.081 (0) CaHSO4+ 5.212e-09 4.321e-09 -8.283 -8.364 -0.081 (0) H(0) 1.356e-37 H2 6.782e-38 6.847e-38 -37.169 -37.164 0.004 28.60 O(0) 2.878e-15 O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.10 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -112.821 -112.907 -0.086 21.12 H2S 0.000e+00 0.000e+00 -113.021 -113.017 0.004 38.44 S-2 0.000e+00 0.000e+00 -118.287 -118.603 -0.316 (0) (H2S)2 0.000e+00 0.000e+00 -227.216 -227.212 0.004 29.63 S(6) 1.523e-02 SO4-2 1.036e-02 4.982e-03 -1.984 -2.303 -0.318 15.95 CaSO4 4.869e-03 4.890e-03 -2.313 -2.311 0.002 8.13 HSO4- 8.533e-08 7.075e-08 -7.069 -7.150 -0.081 40.99 CaHSO4+ 5.212e-09 4.321e-09 -8.283 -8.364 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(308 K, 1 atm) Anhydrite -0.12 -4.60 -4.48 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -34.04 -37.16 -3.12 H2 H2O(g) -1.26 -0.00 1.26 H2O H2S(g) -111.92 -119.84 -7.92 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.70 -79.04 4.66 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.11 -4.60 -4.49 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.525e-02 1.471e-02 S 1.525e-02 1.471e-02 ----------------------------Description of solution---------------------------- pH = 6.921 Charge balance pe = 10.016 Adjusted to redox equilibrium Specific Conductance (µS/cm, 36°C) = 2944 Density (g/cm³) = 0.99572 Volume (L) = 0.97066 Viscosity (mPa s) = 0.71238 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.115e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 36.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070713e+02 Total O = 5.359446e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.272e-07 1.866e-07 -6.644 -6.729 -0.085 -3.61 H+ 1.396e-07 1.200e-07 -6.855 -6.921 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13 Ca 1.525e-02 Ca+2 1.029e-02 5.046e-03 -1.988 -2.297 -0.309 -17.58 CaSO4 4.961e-03 4.982e-03 -2.304 -2.303 0.002 8.21 CaOH+ 8.415e-09 6.978e-09 -8.075 -8.156 -0.081 (0) CaHSO4+ 5.423e-09 4.497e-09 -8.266 -8.347 -0.081 (0) H(0) 1.687e-37 H2 8.437e-38 8.517e-38 -37.074 -37.070 0.004 28.60 O(0) 3.769e-15 O2 1.885e-15 1.903e-15 -14.725 -14.721 0.004 31.16 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -112.554 -112.639 -0.085 21.15 H2S 0.000e+00 0.000e+00 -112.752 -112.748 0.004 38.63 S-2 0.000e+00 0.000e+00 -118.005 -118.321 -0.316 (0) (H2S)2 0.000e+00 0.000e+00 -226.667 -226.663 0.004 29.58 S(6) 1.525e-02 SO4-2 1.029e-02 4.949e-03 -1.988 -2.305 -0.318 16.03 CaSO4 4.961e-03 4.982e-03 -2.304 -2.303 0.002 8.21 HSO4- 8.938e-08 7.412e-08 -7.049 -7.130 -0.081 41.03 CaHSO4+ 5.423e-09 4.497e-09 -8.266 -8.347 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(309 K, 1 atm) Anhydrite -0.11 -4.60 -4.49 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.95 -37.07 -3.12 H2 H2O(g) -1.23 -0.00 1.23 H2O H2S(g) -111.64 -119.56 -7.92 H2S O2(g) -11.76 -14.72 -2.96 O2 Sulfur -83.51 -78.87 4.63 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.526e-02 1.472e-02 S 1.526e-02 1.472e-02 ----------------------------Description of solution---------------------------- pH = 6.908 Charge balance pe = 9.920 Adjusted to redox equilibrium Specific Conductance (µS/cm, 37°C) = 2979 Density (g/cm³) = 0.99536 Volume (L) = 0.97101 Viscosity (mPa s) = 0.69853 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.084e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 37.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070713e+02 Total O = 5.359454e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.361e-07 1.940e-07 -6.627 -6.712 -0.085 -3.59 H+ 1.437e-07 1.235e-07 -6.842 -6.908 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 Ca 1.526e-02 Ca+2 1.021e-02 5.011e-03 -1.991 -2.300 -0.309 -17.58 CaSO4 5.053e-03 5.074e-03 -2.296 -2.295 0.002 8.29 CaOH+ 8.114e-09 6.730e-09 -8.091 -8.172 -0.081 (0) CaHSO4+ 5.639e-09 4.677e-09 -8.249 -8.330 -0.081 (0) H(0) 2.759e-37 H2 1.380e-37 1.393e-37 -36.860 -36.856 0.004 28.60 O(0) 2.842e-15 O2 1.421e-15 1.435e-15 -14.847 -14.843 0.004 31.22 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -111.811 -111.896 -0.085 21.17 H2S 0.000e+00 0.000e+00 -112.006 -112.002 0.004 38.82 S-2 0.000e+00 0.000e+00 -117.247 -117.563 -0.316 (0) (H2S)2 0.000e+00 0.000e+00 -225.167 -225.163 0.004 29.53 S(6) 1.526e-02 SO4-2 1.021e-02 4.915e-03 -1.991 -2.308 -0.317 16.09 CaSO4 5.053e-03 5.074e-03 -2.296 -2.295 0.002 8.29 HSO4- 9.360e-08 7.764e-08 -7.029 -7.110 -0.081 41.07 CaHSO4+ 5.639e-09 4.677e-09 -8.249 -8.330 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(310 K, 1 atm) Anhydrite -0.10 -4.61 -4.51 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -33.73 -36.86 -3.12 H2 H2O(g) -1.21 -0.00 1.21 H2O H2S(g) -110.89 -118.80 -7.92 H2S O2(g) -11.87 -14.84 -2.97 O2 Sulfur -82.96 -78.35 4.61 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.09 -4.61 -4.53 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.527e-02 1.473e-02 S 1.527e-02 1.473e-02 ----------------------------Description of solution---------------------------- pH = 6.896 Charge balance pe = -1.765 Adjusted to redox equilibrium Specific Conductance (µS/cm, 38°C) = 3013 Density (g/cm³) = 0.99500 Volume (L) = 0.97136 Viscosity (mPa s) = 0.68512 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.052e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 38.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.070714e+02 Total O = 5.359461e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.452e-07 2.015e-07 -6.610 -6.696 -0.085 -3.58 H+ 1.480e-07 1.272e-07 -6.830 -6.896 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 Ca 1.527e-02 Ca+2 1.013e-02 4.976e-03 -1.994 -2.303 -0.309 -17.58 CaSO4 5.144e-03 5.165e-03 -2.289 -2.287 0.002 8.36 CaOH+ 7.823e-09 6.490e-09 -8.107 -8.188 -0.081 (0) CaHSO4+ 5.862e-09 4.863e-09 -8.232 -8.313 -0.081 (0) H(0) 6.796e-14 H2 3.398e-14 3.430e-14 -13.469 -13.465 0.004 28.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.328 -61.324 0.004 31.28 S(-2) 7.229e-19 HS- 4.403e-19 3.618e-19 -18.356 -18.442 -0.085 21.19 H2S 2.826e-19 2.853e-19 -18.549 -18.545 0.004 39.00 S-2 1.667e-24 8.065e-25 -23.778 -24.093 -0.315 (0) (H2S)2 5.709e-39 5.762e-39 -38.243 -38.239 0.004 29.47 S(6) 1.527e-02 SO4-2 1.013e-02 4.881e-03 -1.994 -2.311 -0.317 16.16 CaSO4 5.144e-03 5.165e-03 -2.289 -2.287 0.002 8.36 HSO4- 9.799e-08 8.129e-08 -7.009 -7.090 -0.081 41.11 CaHSO4+ 5.862e-09 4.863e-09 -8.232 -8.313 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(311 K, 1 atm) Anhydrite -0.09 -4.61 -4.53 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -10.34 -13.46 -3.13 H2 H2O(g) -1.18 -0.00 1.18 H2O H2S(g) -17.42 -25.34 -7.92 H2S O2(g) -58.35 -61.32 -2.97 O2 Sulfur -12.87 -8.28 4.59 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.08 -4.62 -4.54 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 1.528e-02 1.474e-02 S 1.528e-02 1.474e-02 ----------------------------Description of solution---------------------------- pH = 6.883 Charge balance pe = 10.253 Adjusted to redox equilibrium Specific Conductance (µS/cm, 39°C) = 3046 Density (g/cm³) = 0.99462 Volume (L) = 0.97173 Viscosity (mPa s) = 0.67212 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.019e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 39.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.070714e+02 Total O = 5.359465e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.546e-07 2.093e-07 -6.594 -6.679 -0.085 -3.57 H+ 1.523e-07 1.309e-07 -6.817 -6.883 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15 Ca 1.528e-02 Ca+2 1.005e-02 4.939e-03 -1.998 -2.306 -0.308 -17.58 CaSO4 5.234e-03 5.256e-03 -2.281 -2.279 0.002 8.44 CaOH+ 7.544e-09 6.260e-09 -8.122 -8.203 -0.081 (0) CaHSO4+ 6.090e-09 5.053e-09 -8.215 -8.296 -0.081 (0) H(0) 6.552e-38 H2 3.276e-38 3.307e-38 -37.485 -37.481 0.004 28.59 O(0) 2.018e-13 O2 1.009e-13 1.018e-13 -12.996 -12.992 0.004 31.34 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -114.530 -114.615 -0.085 21.21 H2S 0.000e+00 0.000e+00 -114.720 -114.716 0.004 39.18 S-2 0.000e+00 0.000e+00 -119.937 -120.252 -0.315 (0) (H2S)2 0.000e+00 0.000e+00 -230.577 -230.573 0.004 29.42 S(6) 1.528e-02 SO4-2 1.005e-02 4.846e-03 -1.998 -2.315 -0.317 16.22 CaSO4 5.234e-03 5.256e-03 -2.281 -2.279 0.002 8.44 HSO4- 1.025e-07 8.509e-08 -6.989 -7.070 -0.081 41.15 CaHSO4+ 6.090e-09 5.053e-09 -8.215 -8.296 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(312 K, 1 atm) Anhydrite -0.08 -4.62 -4.54 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -34.35 -37.48 -3.13 H2 H2O(g) -1.16 -0.00 1.16 H2O H2S(g) -113.58 -121.50 -7.92 H2S O2(g) -10.01 -12.99 -2.98 O2 Sulfur -85.01 -80.44 4.57 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.07 -4.63 -4.56 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 1.529e-02 1.475e-02 S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- pH = 6.871 Charge balance pe = 9.728 Adjusted to redox equilibrium Specific Conductance (µS/cm, 40°C) = 3078 Density (g/cm³) = 0.99424 Volume (L) = 0.97210 Viscosity (mPa s) = 0.65951 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.986e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 40.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070714e+02 Total O = 5.359469e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.643e-07 2.173e-07 -6.578 -6.663 -0.085 -3.56 H+ 1.567e-07 1.347e-07 -6.805 -6.871 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 Ca 1.529e-02 Ca+2 9.964e-03 4.902e-03 -2.002 -2.310 -0.308 -17.58 CaSO4 5.324e-03 5.346e-03 -2.274 -2.272 0.002 8.51 CaOH+ 7.275e-09 6.038e-09 -8.138 -8.219 -0.081 (0) CaHSO4+ 6.323e-09 5.248e-09 -8.199 -8.280 -0.081 (0) H(0) 7.728e-37 H2 3.864e-37 3.900e-37 -36.413 -36.409 0.004 28.59 O(0) 2.879e-15 O2 1.440e-15 1.453e-15 -14.842 -14.838 0.004 31.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -110.353 -110.438 -0.085 21.23 H2S 0.000e+00 0.000e+00 -110.540 -110.536 0.004 39.35 S-2 0.000e+00 0.000e+00 -115.746 -116.061 -0.315 (0) (H2S)2 0.000e+00 0.000e+00 -222.208 -222.204 0.004 29.37 S(6) 1.529e-02 SO4-2 9.964e-03 4.811e-03 -2.002 -2.318 -0.316 16.27 CaSO4 5.324e-03 5.346e-03 -2.274 -2.272 0.002 8.51 HSO4- 1.073e-07 8.904e-08 -6.969 -7.050 -0.081 41.19 CaHSO4+ 6.323e-09 5.248e-09 -8.199 -8.280 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(313 K, 1 atm) Anhydrite -0.07 -4.63 -4.56 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -33.28 -36.41 -3.13 H2 H2O(g) -1.14 -0.00 1.14 H2O H2S(g) -109.39 -117.31 -7.92 H2S O2(g) -11.85 -14.84 -2.98 O2 Sulfur -81.89 -77.34 4.55 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.06 -4.63 -4.58 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 1.529e-02 1.475e-02 S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- pH = 6.858 Charge balance pe = 9.664 Adjusted to redox equilibrium Specific Conductance (µS/cm, 41°C) = 3109 Density (g/cm³) = 0.99386 Volume (L) = 0.97248 Viscosity (mPa s) = 0.64728 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.952e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 41.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 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- 2.741e-07 2.255e-07 -6.562 -6.647 -0.085 -3.56 H+ 1.611e-07 1.386e-07 -6.793 -6.858 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 Ca 1.529e-02 Ca+2 9.879e-03 4.865e-03 -2.005 -2.313 -0.308 -17.58 CaSO4 5.412e-03 5.434e-03 -2.267 -2.265 0.002 8.58 CaOH+ 7.016e-09 5.824e-09 -8.154 -8.235 -0.081 (0) CaHSO4+ 6.563e-09 5.448e-09 -8.183 -8.264 -0.081 (0) H(0) 1.088e-36 H2 5.438e-37 5.487e-37 -36.265 -36.261 0.004 28.59 O(0) 2.872e-15 O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 31.46 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.869 -109.954 -0.085 21.24 H2S 0.000e+00 0.000e+00 -110.053 -110.049 0.004 39.52 S-2 0.000e+00 0.000e+00 -115.247 -115.562 -0.314 (0) (H2S)2 0.000e+00 0.000e+00 -221.225 -221.221 0.004 29.31 S(6) 1.529e-02 SO4-2 9.879e-03 4.775e-03 -2.005 -2.321 -0.316 16.32 CaSO4 5.412e-03 5.434e-03 -2.267 -2.265 0.002 8.58 HSO4- 1.122e-07 9.314e-08 -6.950 -7.031 -0.081 41.22 CaHSO4+ 6.563e-09 5.448e-09 -8.183 -8.264 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(314 K, 1 atm) Anhydrite -0.06 -4.63 -4.58 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -33.13 -36.26 -3.13 H2 H2O(g) -1.12 -0.00 1.12 H2O H2S(g) -108.90 -116.81 -7.92 H2S O2(g) -11.85 -14.84 -2.99 O2 Sulfur -81.53 -77.00 4.53 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.05 -4.64 -4.59 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.64 -4.64 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 = 6.846 Charge balance pe = 9.600 Adjusted to redox equilibrium Specific Conductance (µS/cm, 42°C) = 3139 Density (g/cm³) = 0.99346 Volume (L) = 0.97287 Viscosity (mPa s) = 0.63541 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.917e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 42.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 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- 2.843e-07 2.339e-07 -6.546 -6.631 -0.085 -3.55 H+ 1.657e-07 1.425e-07 -6.781 -6.846 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17 Ca 1.529e-02 Ca+2 9.792e-03 4.827e-03 -2.009 -2.316 -0.307 -17.59 CaSO4 5.500e-03 5.522e-03 -2.260 -2.258 0.002 8.64 CaHSO4+ 6.807e-09 5.652e-09 -8.167 -8.248 -0.081 (0) CaOH+ 6.767e-09 5.619e-09 -8.170 -8.250 -0.081 (0) H(0) 1.533e-36 H2 7.665e-37 7.735e-37 -36.115 -36.112 0.004 28.59 O(0) 2.840e-15 O2 1.420e-15 1.433e-15 -14.848 -14.844 0.004 31.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.381 -109.466 -0.085 21.26 H2S 0.000e+00 0.000e+00 -109.562 -109.558 0.004 39.69 S-2 0.000e+00 0.000e+00 -114.745 -115.059 -0.314 (0) (H2S)2 0.000e+00 0.000e+00 -220.235 -220.231 0.004 29.26 S(6) 1.529e-02 SO4-2 9.792e-03 4.738e-03 -2.009 -2.324 -0.315 16.36 CaSO4 5.500e-03 5.522e-03 -2.260 -2.258 0.002 8.64 HSO4- 1.173e-07 9.741e-08 -6.931 -7.011 -0.081 41.25 CaHSO4+ 6.807e-09 5.652e-09 -8.167 -8.248 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(315 K, 1 atm) Anhydrite -0.05 -4.64 -4.59 CaSO4 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -32.98 -36.11 -3.13 H2 H2O(g) -1.09 -0.00 1.09 H2O H2S(g) -108.40 -116.31 -7.92 H2S O2(g) -11.85 -14.84 -2.99 O2 Sulfur -81.17 -76.67 4.51 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.04 -4.65 -4.61 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.65 -4.65 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 = 6.834 Charge balance pe = 9.539 Adjusted to redox equilibrium Specific Conductance (µS/cm, 43°C) = 3168 Density (g/cm³) = 0.99306 Volume (L) = 0.97326 Viscosity (mPa s) = 0.62389 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.882e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 43.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 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- 2.947e-07 2.426e-07 -6.531 -6.615 -0.085 -3.55 H+ 1.703e-07 1.465e-07 -6.769 -6.834 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18 Ca 1.529e-02 Ca+2 9.704e-03 4.788e-03 -2.013 -2.320 -0.307 -17.59 CaSO4 5.587e-03 5.609e-03 -2.253 -2.251 0.002 8.71 CaHSO4+ 7.058e-09 5.862e-09 -8.151 -8.232 -0.081 (0) CaOH+ 6.528e-09 5.422e-09 -8.185 -8.266 -0.081 (0) H(0) 2.125e-36 H2 1.063e-36 1.072e-36 -35.974 -35.970 0.004 28.59 O(0) 2.889e-15 O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 31.57 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.922 -109.006 -0.085 21.27 H2S 0.000e+00 0.000e+00 -109.099 -109.096 0.004 39.86 S-2 0.000e+00 0.000e+00 -114.272 -114.585 -0.313 (0) (H2S)2 0.000e+00 0.000e+00 -219.302 -219.298 0.004 29.20 S(6) 1.529e-02 SO4-2 9.704e-03 4.701e-03 -2.013 -2.328 -0.315 16.40 CaSO4 5.587e-03 5.609e-03 -2.253 -2.251 0.002 8.71 HSO4- 1.226e-07 1.018e-07 -6.911 -6.992 -0.081 41.28 CaHSO4+ 7.058e-09 5.862e-09 -8.151 -8.232 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(316 K, 1 atm) Anhydrite -0.04 -4.65 -4.61 CaSO4 Gypsum 0.00 -4.65 -4.65 CaSO4:2H2O H2(g) -32.84 -35.97 -3.13 H2 H2O(g) -1.07 -0.00 1.07 H2O H2S(g) -107.93 -115.84 -7.92 H2S O2(g) -11.84 -14.84 -3.00 O2 Sulfur -80.83 -76.35 4.49 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.03 -4.65 -4.63 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.529e-02 1.474e-02 S 1.529e-02 1.474e-02 ----------------------------Description of solution---------------------------- pH = 6.822 Charge balance pe = 9.475 Adjusted to redox equilibrium Specific Conductance (µS/cm, 44°C) = 3195 Density (g/cm³) = 0.99265 Volume (L) = 0.97367 Viscosity (mPa s) = 0.61271 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.846e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 44.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070714e+02 Total O = 5.359468e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.054e-07 2.515e-07 -6.515 -6.600 -0.084 -3.55 H+ 1.750e-07 1.506e-07 -6.757 -6.822 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 Ca 1.529e-02 Ca+2 9.614e-03 4.749e-03 -2.017 -2.323 -0.306 -17.60 CaSO4 5.672e-03 5.695e-03 -2.246 -2.245 0.002 8.78 CaHSO4+ 7.314e-09 6.076e-09 -8.136 -8.216 -0.081 (0) CaOH+ 6.297e-09 5.232e-09 -8.201 -8.281 -0.081 (0) H(0) 2.988e-36 H2 1.494e-36 1.507e-36 -35.826 -35.822 0.004 28.59 O(0) 2.843e-15 O2 1.422e-15 1.434e-15 -14.847 -14.843 0.004 31.62 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.437 -108.522 -0.084 21.28 H2S 0.000e+00 0.000e+00 -108.612 -108.608 0.004 40.02 S-2 0.000e+00 0.000e+00 -113.774 -114.086 -0.313 (0) (H2S)2 0.000e+00 0.000e+00 -218.319 -218.315 0.004 29.14 S(6) 1.529e-02 SO4-2 9.614e-03 4.663e-03 -2.017 -2.331 -0.314 16.44 CaSO4 5.672e-03 5.695e-03 -2.246 -2.245 0.002 8.78 HSO4- 1.281e-07 1.064e-07 -6.892 -6.973 -0.081 41.31 CaHSO4+ 7.314e-09 6.076e-09 -8.136 -8.216 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(317 K, 1 atm) Anhydrite -0.03 -4.65 -4.63 CaSO4 Gypsum 0.00 -4.66 -4.66 CaSO4:2H2O H2(g) -32.69 -35.82 -3.13 H2 H2O(g) -1.05 -0.00 1.05 H2O H2S(g) -107.43 -115.34 -7.91 H2S O2(g) -11.84 -14.84 -3.00 O2 Sulfur -80.48 -76.01 4.46 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.02 -4.66 -4.64 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.528e-02 1.474e-02 S 1.528e-02 1.474e-02 ----------------------------Description of solution---------------------------- pH = 6.810 Charge balance pe = -1.694 Adjusted to redox equilibrium Specific Conductance (µS/cm, 45°C) = 3222 Density (g/cm³) = 0.99223 Volume (L) = 0.97408 Viscosity (mPa s) = 0.60185 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.809e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 45.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 52 Total H = 1.070714e+02 Total O = 5.359464e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.164e-07 2.606e-07 -6.500 -6.584 -0.084 -3.55 H+ 1.798e-07 1.547e-07 -6.745 -6.810 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 Ca 1.528e-02 Ca+2 9.523e-03 4.709e-03 -2.021 -2.327 -0.306 -17.60 CaSO4 5.757e-03 5.779e-03 -2.240 -2.238 0.002 8.84 CaHSO4+ 7.575e-09 6.295e-09 -8.121 -8.201 -0.080 (0) CaOH+ 6.075e-09 5.049e-09 -8.216 -8.297 -0.080 (0) H(0) 6.798e-14 H2 3.399e-14 3.429e-14 -13.469 -13.465 0.004 28.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -59.274 -59.270 0.004 31.67 S(-2) 1.280e-19 HS- 7.643e-20 6.296e-20 -19.117 -19.201 -0.084 21.29 H2S 5.156e-20 5.202e-20 -19.288 -19.284 0.004 40.17 S-2 3.640e-25 1.774e-25 -24.439 -24.751 -0.312 (0) (H2S)2 2.174e-40 2.193e-40 -39.663 -39.659 0.004 29.09 S(6) 1.528e-02 SO4-2 9.523e-03 4.625e-03 -2.021 -2.335 -0.314 16.47 CaSO4 5.757e-03 5.779e-03 -2.240 -2.238 0.002 8.84 HSO4- 1.338e-07 1.112e-07 -6.874 -6.954 -0.080 41.34 CaHSO4+ 7.575e-09 6.295e-09 -8.121 -8.201 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(318 K, 1 atm) Anhydrite -0.02 -4.66 -4.64 CaSO4 Gypsum 0.00 -4.66 -4.66 CaSO4:2H2O H2(g) -10.33 -13.46 -3.13 H2 H2O(g) -1.03 -0.00 1.03 H2O H2S(g) -18.10 -26.01 -7.91 H2S O2(g) -56.26 -59.27 -3.01 O2 Sulfur -13.49 -9.05 4.44 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -0.01 -4.67 -4.66 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.527e-02 1.473e-02 S 1.527e-02 1.473e-02 ----------------------------Description of solution---------------------------- pH = 6.799 Charge balance pe = 9.353 Adjusted to redox equilibrium Specific Conductance (µS/cm, 46°C) = 3247 Density (g/cm³) = 0.99180 Volume (L) = 0.97449 Viscosity (mPa s) = 0.59130 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.772e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 46.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.070713e+02 Total O = 5.359459e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.276e-07 2.700e-07 -6.485 -6.569 -0.084 -3.55 H+ 1.847e-07 1.589e-07 -6.734 -6.799 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20 Ca 1.527e-02 Ca+2 9.431e-03 4.669e-03 -2.025 -2.331 -0.305 -17.61 CaSO4 5.840e-03 5.863e-03 -2.234 -2.232 0.002 8.90 CaHSO4+ 7.842e-09 6.519e-09 -8.106 -8.186 -0.080 (0) CaOH+ 5.862e-09 4.873e-09 -8.232 -8.312 -0.080 (0) H(0) 5.737e-36 H2 2.868e-36 2.893e-36 -35.542 -35.539 0.004 28.59 O(0) 2.877e-15 O2 1.439e-15 1.451e-15 -14.842 -14.838 0.004 31.72 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -107.518 -107.602 -0.084 21.30 H2S 0.000e+00 0.000e+00 -107.686 -107.682 0.004 40.33 S-2 0.000e+00 0.000e+00 -112.826 -113.138 -0.312 (0) (H2S)2 0.000e+00 0.000e+00 -216.451 -216.447 0.004 29.03 S(6) 1.527e-02 SO4-2 9.431e-03 4.587e-03 -2.025 -2.339 -0.313 16.49 CaSO4 5.840e-03 5.863e-03 -2.234 -2.232 0.002 8.90 HSO4- 1.397e-07 1.161e-07 -6.855 -6.935 -0.080 41.36 CaHSO4+ 7.842e-09 6.519e-09 -8.106 -8.186 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(319 K, 1 atm) Anhydrite -0.01 -4.67 -4.66 CaSO4 Gypsum 0.00 -4.67 -4.67 CaSO4:2H2O H2(g) -32.40 -35.54 -3.13 H2 H2O(g) -1.00 -0.00 1.00 H2O H2S(g) -106.49 -114.40 -7.91 H2S O2(g) -11.83 -14.84 -3.01 O2 Sulfur -79.80 -75.38 4.42 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.68 -4.68 1.000e+00 1.984e+00 9.842e-01 Gypsum -0.00 -4.68 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.525e-02 1.580e-02 S 1.525e-02 1.580e-02 ----------------------------Description of solution---------------------------- pH = 6.787 Charge balance pe = 9.285 Adjusted to redox equilibrium Specific Conductance (µS/cm, 47°C) = 3269 Density (g/cm³) = 0.99137 Volume (L) = 1.04722 Viscosity (mPa s) = 0.58104 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.733e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 47.00 Electrical balance (eq) = -1.249e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.756941e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.391e-07 2.795e-07 -6.470 -6.554 -0.084 -3.55 H+ 1.897e-07 1.633e-07 -6.722 -6.787 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21 Ca 1.525e-02 Ca+2 9.332e-03 4.626e-03 -2.030 -2.335 -0.305 -17.62 CaSO4 5.917e-03 5.940e-03 -2.228 -2.226 0.002 8.96 CaHSO4+ 8.108e-09 6.743e-09 -8.091 -8.171 -0.080 (0) CaOH+ 5.653e-09 4.701e-09 -8.248 -8.328 -0.080 (0) H(0) 8.218e-36 H2 4.109e-36 4.144e-36 -35.386 -35.383 0.004 28.59 O(0) 2.688e-15 O2 1.344e-15 1.355e-15 -14.872 -14.868 0.004 31.77 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -107.000 -107.084 -0.084 21.31 H2S 0.000e+00 0.000e+00 -107.164 -107.160 0.004 40.48 S-2 0.000e+00 0.000e+00 -112.294 -112.605 -0.311 (0) (H2S)2 0.000e+00 0.000e+00 -215.399 -215.396 0.004 28.97 S(6) 1.525e-02 SO4-2 9.332e-03 4.546e-03 -2.030 -2.342 -0.312 16.52 CaSO4 5.917e-03 5.940e-03 -2.228 -2.226 0.002 8.96 HSO4- 1.458e-07 1.212e-07 -6.836 -6.916 -0.080 41.39 CaHSO4+ 8.108e-09 6.743e-09 -8.091 -8.171 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(320 K, 1 atm) Anhydrite 0.00 -4.68 -4.68 CaSO4 Gypsum -0.00 -4.68 -4.68 CaSO4:2H2O H2(g) -32.25 -35.38 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O H2S(g) -105.96 -113.87 -7.91 H2S O2(g) -11.85 -14.87 -3.02 O2 Sulfur -79.42 -75.02 4.40 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 Gypsum -0.01 -4.69 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.497e-02 1.551e-02 S 1.497e-02 1.551e-02 ----------------------------Description of solution---------------------------- pH = 6.775 Charge balance pe = 9.225 Adjusted to redox equilibrium Specific Conductance (µS/cm, 48°C) = 3246 Density (g/cm³) = 0.99089 Volume (L) = 1.04768 Viscosity (mPa s) = 0.57101 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.641e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 48.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756826e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.497e-07 2.888e-07 -6.456 -6.539 -0.083 -3.56 H+ 1.950e-07 1.680e-07 -6.710 -6.775 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22 Ca 1.497e-02 Ca+2 9.102e-03 4.535e-03 -2.041 -2.343 -0.303 -17.63 CaSO4 5.870e-03 5.892e-03 -2.231 -2.230 0.002 9.02 CaHSO4+ 8.216e-09 6.841e-09 -8.085 -8.165 -0.079 (0) CaOH+ 5.378e-09 4.478e-09 -8.269 -8.349 -0.079 (0) H(0) 1.136e-35 H2 5.679e-36 5.727e-36 -35.246 -35.242 0.004 28.59 O(0) 2.685e-15 O2 1.343e-15 1.354e-15 -14.872 -14.868 0.004 31.83 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -106.548 -106.631 -0.083 21.31 H2S 0.000e+00 0.000e+00 -106.706 -106.703 0.004 40.63 S-2 0.000e+00 0.000e+00 -111.831 -112.139 -0.309 (0) (H2S)2 0.000e+00 0.000e+00 -214.477 -214.474 0.004 28.91 S(6) 1.497e-02 SO4-2 9.102e-03 4.458e-03 -2.041 -2.351 -0.310 16.53 CaSO4 5.870e-03 5.892e-03 -2.231 -2.230 0.002 9.02 HSO4- 1.507e-07 1.255e-07 -6.822 -6.901 -0.079 41.41 CaHSO4+ 8.216e-09 6.841e-09 -8.085 -8.165 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(321 K, 1 atm) Anhydrite 0.00 -4.69 -4.69 CaSO4 Gypsum -0.01 -4.69 -4.68 CaSO4:2H2O H2(g) -32.11 -35.24 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O H2S(g) -105.49 -113.41 -7.91 H2S O2(g) -11.85 -14.87 -3.02 O2 Sulfur -79.09 -74.70 4.38 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.848e-01 Gypsum -0.02 -4.71 -4.69 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 = 6.762 Charge balance pe = 9.165 Adjusted to redox equilibrium Specific Conductance (µS/cm, 49°C) = 3223 Density (g/cm³) = 0.99041 Volume (L) = 1.04815 Viscosity (mPa s) = 0.56125 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.551e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 49.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756713e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.605e-07 2.982e-07 -6.443 -6.526 -0.082 -3.57 H+ 2.004e-07 1.728e-07 -6.698 -6.762 -0.064 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 Ca 1.470e-02 Ca+2 8.877e-03 4.446e-03 -2.052 -2.352 -0.300 -17.65 CaSO4 5.821e-03 5.842e-03 -2.235 -2.233 0.002 9.08 CaHSO4+ 8.322e-09 6.940e-09 -8.080 -8.159 -0.079 (0) CaOH+ 5.117e-09 4.267e-09 -8.291 -8.370 -0.079 (0) H(0) 1.573e-35 H2 7.867e-36 7.931e-36 -35.104 -35.101 0.004 28.59 O(0) 2.657e-15 O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 31.88 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -106.091 -106.173 -0.082 21.32 H2S 0.000e+00 0.000e+00 -106.244 -106.241 0.004 40.78 S-2 0.000e+00 0.000e+00 -111.362 -111.668 -0.306 (0) (H2S)2 0.000e+00 0.000e+00 -213.546 -213.542 0.004 28.84 S(6) 1.470e-02 SO4-2 8.877e-03 4.372e-03 -2.052 -2.359 -0.308 16.54 CaSO4 5.821e-03 5.842e-03 -2.235 -2.233 0.002 9.08 HSO4- 1.557e-07 1.298e-07 -6.808 -6.887 -0.079 41.43 CaHSO4+ 8.322e-09 6.940e-09 -8.080 -8.159 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 1 atm) Anhydrite 0.00 -4.71 -4.71 CaSO4 Gypsum -0.02 -4.71 -4.69 CaSO4:2H2O H2(g) -31.96 -35.10 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O H2S(g) -105.02 -112.94 -7.91 H2S O2(g) -11.85 -14.87 -3.03 O2 Sulfur -78.75 -74.39 4.36 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.851e-01 Gypsum -0.03 -4.73 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.443e-02 1.495e-02 S 1.443e-02 1.495e-02 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 9.136 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 3198 Density (g/cm³) = 0.98993 Volume (L) = 1.04863 Viscosity (mPa s) = 0.55177 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.463e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 50.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756602e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.715e-07 3.078e-07 -6.430 -6.512 -0.082 -3.58 H+ 2.059e-07 1.778e-07 -6.686 -6.750 -0.064 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 Ca 1.443e-02 Ca+2 8.658e-03 4.358e-03 -2.063 -2.361 -0.298 -17.66 CaSO4 5.772e-03 5.792e-03 -2.239 -2.237 0.002 9.14 CaHSO4+ 8.428e-09 7.038e-09 -8.074 -8.153 -0.078 (0) CaOH+ 4.870e-09 4.067e-09 -8.312 -8.391 -0.078 (0) H(0) 1.883e-35 H2 9.417e-36 9.493e-36 -35.026 -35.023 0.003 28.59 O(0) 3.505e-15 O2 1.752e-15 1.766e-15 -14.756 -14.753 0.003 31.92 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -105.887 -105.969 -0.082 21.32 H2S 0.000e+00 0.000e+00 -106.035 -106.032 0.003 40.92 S-2 0.000e+00 0.000e+00 -111.147 -111.451 -0.304 (0) (H2S)2 0.000e+00 0.000e+00 -213.121 -213.117 0.003 28.78 S(6) 1.443e-02 SO4-2 8.658e-03 4.287e-03 -2.063 -2.368 -0.305 16.55 CaSO4 5.772e-03 5.792e-03 -2.239 -2.237 0.002 9.14 HSO4- 1.609e-07 1.343e-07 -6.794 -6.872 -0.078 41.44 CaHSO4+ 8.428e-09 7.038e-09 -8.074 -8.153 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 1 atm) Anhydrite 0.00 -4.73 -4.73 CaSO4 Gypsum -0.03 -4.73 -4.70 CaSO4:2H2O H2(g) -31.89 -35.02 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O H2S(g) -104.81 -112.72 -7.91 H2S O2(g) -11.72 -14.75 -3.03 O2 Sulfur -78.60 -74.26 4.34 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.75 -4.75 1.000e+00 1.985e+00 9.853e-01 Gypsum -0.04 -4.75 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.417e-02 1.468e-02 S 1.417e-02 1.468e-02 ----------------------------Description of solution---------------------------- pH = 6.738 Charge balance pe = 9.078 Adjusted to redox equilibrium Specific Conductance (µS/cm, 51°C) = 3174 Density (g/cm³) = 0.98944 Volume (L) = 1.04911 Viscosity (mPa s) = 0.54254 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.378e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 51.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756492e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.828e-07 3.176e-07 -6.417 -6.498 -0.081 -3.59 H+ 2.116e-07 1.828e-07 -6.675 -6.738 -0.063 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24 Ca 1.417e-02 Ca+2 8.444e-03 4.271e-03 -2.073 -2.369 -0.296 -17.68 CaSO4 5.722e-03 5.742e-03 -2.242 -2.241 0.002 9.19 CaHSO4+ 8.534e-09 7.135e-09 -8.069 -8.147 -0.078 (0) CaOH+ 4.636e-09 3.877e-09 -8.334 -8.412 -0.078 (0) H(0) 2.582e-35 H2 1.291e-35 1.301e-35 -34.889 -34.886 0.003 28.59 O(0) 3.507e-15 O2 1.754e-15 1.767e-15 -14.756 -14.753 0.003 31.97 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -105.447 -105.529 -0.081 21.32 H2S 0.000e+00 0.000e+00 -105.590 -105.587 0.003 41.06 S-2 0.000e+00 0.000e+00 -110.696 -110.997 -0.302 (0) (H2S)2 0.000e+00 0.000e+00 -212.223 -212.220 0.003 28.72 S(6) 1.417e-02 SO4-2 8.444e-03 4.204e-03 -2.073 -2.376 -0.303 16.56 CaSO4 5.722e-03 5.742e-03 -2.242 -2.241 0.002 9.19 HSO4- 1.662e-07 1.389e-07 -6.779 -6.857 -0.078 41.46 CaHSO4+ 8.534e-09 7.135e-09 -8.069 -8.147 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(324 K, 1 atm) Anhydrite 0.00 -4.75 -4.75 CaSO4 Gypsum -0.04 -4.75 -4.71 CaSO4:2H2O H2(g) -31.75 -34.89 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O H2S(g) -104.35 -112.27 -7.91 H2S O2(g) -11.72 -14.75 -3.03 O2 Sulfur -78.28 -73.95 4.32 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.76 -4.76 1.000e+00 1.986e+00 9.856e-01 Gypsum -0.05 -4.76 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.391e-02 1.441e-02 S 1.391e-02 1.441e-02 ----------------------------Description of solution---------------------------- pH = 6.726 Charge balance pe = 8.990 Adjusted to redox equilibrium Specific Conductance (µS/cm, 52°C) = 3148 Density (g/cm³) = 0.98894 Volume (L) = 1.04960 Viscosity (mPa s) = 0.53357 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.294e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 52.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756385e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.943e-07 3.277e-07 -6.404 -6.485 -0.080 -3.60 H+ 2.173e-07 1.879e-07 -6.663 -6.726 -0.063 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25 Ca 1.391e-02 Ca+2 8.235e-03 4.186e-03 -2.084 -2.378 -0.294 -17.69 CaSO4 5.671e-03 5.691e-03 -2.246 -2.245 0.001 9.25 CaHSO4+ 8.638e-09 7.232e-09 -8.064 -8.141 -0.077 (0) CaOH+ 4.415e-09 3.696e-09 -8.355 -8.432 -0.077 (0) H(0) 4.067e-35 H2 2.033e-35 2.049e-35 -34.692 -34.688 0.003 28.59 O(0) 2.647e-15 O2 1.323e-15 1.334e-15 -14.878 -14.875 0.003 32.02 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -104.766 -104.847 -0.080 21.32 H2S 0.000e+00 0.000e+00 -104.903 -104.900 0.003 41.20 S-2 0.000e+00 0.000e+00 -110.003 -110.302 -0.299 (0) (H2S)2 0.000e+00 0.000e+00 -210.842 -210.839 0.003 28.65 S(6) 1.391e-02 SO4-2 8.234e-03 4.122e-03 -2.084 -2.385 -0.301 16.56 CaSO4 5.671e-03 5.691e-03 -2.246 -2.245 0.001 9.25 HSO4- 1.716e-07 1.437e-07 -6.765 -6.843 -0.077 41.47 CaHSO4+ 8.638e-09 7.232e-09 -8.064 -8.141 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(325 K, 1 atm) Anhydrite 0.00 -4.76 -4.76 CaSO4 Gypsum -0.05 -4.76 -4.72 CaSO4:2H2O H2(g) -31.55 -34.69 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O H2S(g) -103.66 -111.57 -7.91 H2S O2(g) -11.84 -14.87 -3.04 O2 Sulfur -77.77 -73.47 4.30 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.78 -4.78 1.000e+00 1.986e+00 9.859e-01 Gypsum -0.06 -4.78 -4.73 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.365e-02 1.414e-02 S 1.365e-02 1.414e-02 ----------------------------Description of solution---------------------------- pH = 6.714 Charge balance pe = 8.932 Adjusted to redox equilibrium Specific Conductance (µS/cm, 53°C) = 3123 Density (g/cm³) = 0.98843 Volume (L) = 1.05010 Viscosity (mPa s) = 0.52484 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.212e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 53.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756279e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.060e-07 3.379e-07 -6.391 -6.471 -0.080 -3.61 H+ 2.231e-07 1.931e-07 -6.652 -6.714 -0.063 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26 Ca 1.365e-02 Ca+2 8.030e-03 4.103e-03 -2.095 -2.387 -0.292 -17.71 CaSO4 5.620e-03 5.639e-03 -2.250 -2.249 0.001 9.30 CaHSO4+ 8.742e-09 7.329e-09 -8.058 -8.135 -0.077 (0) CaOH+ 4.205e-09 3.525e-09 -8.376 -8.453 -0.077 (0) H(0) 5.546e-35 H2 2.773e-35 2.794e-35 -34.557 -34.554 0.003 28.59 O(0) 2.651e-15 O2 1.326e-15 1.336e-15 -14.878 -14.874 0.003 32.07 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -104.334 -104.414 -0.080 21.32 H2S 0.000e+00 0.000e+00 -104.466 -104.463 0.003 41.34 S-2 0.000e+00 0.000e+00 -109.559 -109.856 -0.297 (0) (H2S)2 0.000e+00 0.000e+00 -209.961 -209.958 0.003 28.59 S(6) 1.365e-02 SO4-2 8.030e-03 4.041e-03 -2.095 -2.394 -0.298 16.55 CaSO4 5.620e-03 5.639e-03 -2.250 -2.249 0.001 9.30 HSO4- 1.772e-07 1.486e-07 -6.751 -6.828 -0.077 41.49 CaHSO4+ 8.742e-09 7.329e-09 -8.058 -8.135 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(326 K, 1 atm) Anhydrite 0.00 -4.78 -4.78 CaSO4 Gypsum -0.06 -4.78 -4.73 CaSO4:2H2O H2(g) -31.42 -34.55 -3.14 H2 H2O(g) -0.85 -0.00 0.85 H2O H2S(g) -103.21 -111.13 -7.91 H2S O2(g) -11.83 -14.87 -3.04 O2 Sulfur -77.45 -73.17 4.28 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 0.00 -4.80 -4.80 1.000e+00 1.986e+00 9.861e-01 Gypsum -0.06 -4.80 -4.73 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.340e-02 1.388e-02 S 1.340e-02 1.388e-02 ----------------------------Description of solution---------------------------- pH = 6.702 Charge balance pe = 8.875 Adjusted to redox equilibrium Specific Conductance (µS/cm, 54°C) = 3096 Density (g/cm³) = 0.98793 Volume (L) = 1.05061 Viscosity (mPa s) = 0.51634 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.132e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 54.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.756175e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.180e-07 3.484e-07 -6.379 -6.458 -0.079 -3.63 H+ 2.290e-07 1.984e-07 -6.640 -6.702 -0.062 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27 Ca 1.340e-02 Ca+2 7.831e-03 4.021e-03 -2.106 -2.396 -0.289 -17.73 CaSO4 5.569e-03 5.587e-03 -2.254 -2.253 0.001 9.36 CaHSO4+ 8.844e-09 7.425e-09 -8.053 -8.129 -0.076 (0) CaOH+ 4.005e-09 3.362e-09 -8.397 -8.473 -0.076 (0) H(0) 7.547e-35 H2 3.774e-35 3.801e-35 -34.423 -34.420 0.003 28.59 O(0) 2.655e-15 O2 1.328e-15 1.337e-15 -14.877 -14.874 0.003 32.11 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.906 -103.985 -0.079 21.31 H2S 0.000e+00 0.000e+00 -104.032 -104.029 0.003 41.47 S-2 0.000e+00 0.000e+00 -109.120 -109.414 -0.295 (0) (H2S)2 0.000e+00 0.000e+00 -209.086 -209.083 0.003 28.52 S(6) 1.340e-02 SO4-2 7.831e-03 3.962e-03 -2.106 -2.402 -0.296 16.55 CaSO4 5.569e-03 5.587e-03 -2.254 -2.253 0.001 9.36 HSO4- 1.830e-07 1.536e-07 -6.738 -6.814 -0.076 41.50 CaHSO4+ 8.844e-09 7.425e-09 -8.053 -8.129 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(327 K, 1 atm) Anhydrite 0.00 -4.80 -4.80 CaSO4 Gypsum -0.06 -4.80 -4.73 CaSO4:2H2O H2(g) -31.28 -34.42 -3.14 H2 H2O(g) -0.83 -0.00 0.83 H2O H2S(g) -102.77 -110.69 -7.91 H2S O2(g) -11.83 -14.87 -3.05 O2 Sulfur -77.14 -72.87 4.26 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.82 -4.82 1.000e+00 1.986e+00 9.864e-01 Gypsum -0.07 -4.82 -4.74 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.315e-02 1.363e-02 S 1.315e-02 1.363e-02 ----------------------------Description of solution---------------------------- pH = 6.691 Charge balance pe = 8.819 Adjusted to redox equilibrium Specific Conductance (µS/cm, 55°C) = 3070 Density (g/cm³) = 0.98741 Volume (L) = 1.05112 Viscosity (mPa s) = 0.50806 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.054e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°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 = 5.756072e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.301e-07 3.591e-07 -6.366 -6.445 -0.078 -3.65 H+ 2.350e-07 2.038e-07 -6.629 -6.691 -0.062 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28 Ca 1.315e-02 Ca+2 7.636e-03 3.940e-03 -2.117 -2.404 -0.287 -17.74 CaSO4 5.517e-03 5.534e-03 -2.258 -2.257 0.001 9.41 CaHSO4+ 8.946e-09 7.520e-09 -8.048 -8.124 -0.075 (0) CaOH+ 3.816e-09 3.208e-09 -8.418 -8.494 -0.075 (0) H(0) 1.026e-34 H2 5.130e-35 5.166e-35 -34.290 -34.287 0.003 28.58 O(0) 2.652e-15 O2 1.326e-15 1.336e-15 -14.877 -14.874 0.003 32.16 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.479 -103.557 -0.078 21.31 H2S 0.000e+00 0.000e+00 -103.599 -103.596 0.003 41.61 S-2 0.000e+00 0.000e+00 -108.681 -108.973 -0.292 (0) (H2S)2 0.000e+00 0.000e+00 -208.214 -208.210 0.003 28.46 S(6) 1.315e-02 SO4-2 7.636e-03 3.884e-03 -2.117 -2.411 -0.294 16.54 CaSO4 5.517e-03 5.534e-03 -2.258 -2.257 0.001 9.41 HSO4- 1.888e-07 1.587e-07 -6.724 -6.799 -0.075 41.51 CaHSO4+ 8.946e-09 7.520e-09 -8.048 -8.124 -0.075 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(328 K, 1 atm) Anhydrite 0.00 -4.82 -4.82 CaSO4 Gypsum -0.07 -4.82 -4.74 CaSO4:2H2O H2(g) -31.15 -34.29 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O H2S(g) -102.33 -110.25 -7.92 H2S O2(g) -11.83 -14.87 -3.05 O2 Sulfur -76.82 -72.58 4.25 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.83 -4.83 1.000e+00 1.987e+00 9.866e-01 Gypsum -0.08 -4.83 -4.75 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.291e-02 1.338e-02 S 1.291e-02 1.338e-02 ----------------------------Description of solution---------------------------- pH = 6.679 Charge balance pe = 8.793 Adjusted to redox equilibrium Specific Conductance (µS/cm, 56°C) = 3043 Density (g/cm³) = 0.98689 Volume (L) = 1.05164 Viscosity (mPa s) = 0.50001 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.978e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 56.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.755972e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.425e-07 3.700e-07 -6.354 -6.432 -0.078 -3.66 H+ 2.411e-07 2.092e-07 -6.618 -6.679 -0.062 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.29 Ca 1.291e-02 Ca+2 7.446e-03 3.861e-03 -2.128 -2.413 -0.285 -17.76 CaSO4 5.464e-03 5.481e-03 -2.262 -2.261 0.001 9.46 CaHSO4+ 9.046e-09 7.615e-09 -8.044 -8.118 -0.075 (0) CaOH+ 3.637e-09 3.061e-09 -8.439 -8.514 -0.075 (0) H(0) 1.209e-34 H2 6.046e-35 6.087e-35 -34.219 -34.216 0.003 28.58 O(0) 3.508e-15 O2 1.754e-15 1.766e-15 -14.756 -14.753 0.003 32.20 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.299 -103.376 -0.078 21.30 H2S 0.000e+00 0.000e+00 -103.413 -103.410 0.003 41.74 S-2 0.000e+00 0.000e+00 -108.490 -108.780 -0.290 (0) (H2S)2 0.000e+00 0.000e+00 -207.836 -207.833 0.003 28.39 S(6) 1.291e-02 SO4-2 7.446e-03 3.807e-03 -2.128 -2.419 -0.291 16.52 CaSO4 5.464e-03 5.481e-03 -2.262 -2.261 0.001 9.46 HSO4- 1.949e-07 1.640e-07 -6.710 -6.785 -0.075 41.52 CaHSO4+ 9.046e-09 7.615e-09 -8.044 -8.118 -0.075 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(329 K, 1 atm) Anhydrite 0.00 -4.83 -4.83 CaSO4 Gypsum -0.08 -4.83 -4.75 CaSO4:2H2O H2(g) -31.08 -34.22 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O H2S(g) -102.14 -110.06 -7.92 H2S O2(g) -11.70 -14.75 -3.05 O2 Sulfur -76.69 -72.47 4.23 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.85 -4.85 1.000e+00 1.987e+00 9.869e-01 Gypsum -0.09 -4.85 -4.76 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.267e-02 1.313e-02 S 1.267e-02 1.313e-02 ----------------------------Description of solution---------------------------- pH = 6.668 Charge balance pe = 8.664 Adjusted to redox equilibrium Specific Conductance (µS/cm, 57°C) = 3015 Density (g/cm³) = 0.98636 Volume (L) = 1.05217 Viscosity (mPa s) = 0.49216 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.904e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 57.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.755873e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.552e-07 3.812e-07 -6.342 -6.419 -0.077 -3.68 H+ 2.473e-07 2.148e-07 -6.607 -6.668 -0.061 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.30 Ca 1.267e-02 Ca+2 7.260e-03 3.783e-03 -2.139 -2.422 -0.283 -17.78 CaSO4 5.411e-03 5.427e-03 -2.267 -2.265 0.001 9.51 CaHSO4+ 9.146e-09 7.708e-09 -8.039 -8.113 -0.074 (0) CaOH+ 3.467e-09 2.922e-09 -8.460 -8.534 -0.074 (0) H(0) 2.285e-34 H2 1.142e-34 1.150e-34 -33.942 -33.939 0.003 28.58 O(0) 1.797e-15 O2 8.986e-16 9.047e-16 -15.046 -15.044 0.003 32.25 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -102.298 -102.376 -0.077 21.30 H2S 0.000e+00 0.000e+00 -102.407 -102.404 0.003 41.86 S-2 0.000e+00 0.000e+00 -107.478 -107.766 -0.288 (0) (H2S)2 0.000e+00 0.000e+00 -205.817 -205.814 0.003 28.32 S(6) 1.267e-02 SO4-2 7.260e-03 3.732e-03 -2.139 -2.428 -0.289 16.51 CaSO4 5.411e-03 5.427e-03 -2.267 -2.265 0.001 9.51 HSO4- 2.011e-07 1.695e-07 -6.697 -6.771 -0.074 41.53 CaHSO4+ 9.146e-09 7.708e-09 -8.039 -8.113 -0.074 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(330 K, 1 atm) Anhydrite 0.00 -4.85 -4.85 CaSO4 Gypsum -0.09 -4.85 -4.76 CaSO4:2H2O H2(g) -30.80 -33.94 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O H2S(g) -101.13 -109.04 -7.92 H2S O2(g) -11.99 -15.04 -3.06 O2 Sulfur -75.95 -71.74 4.21 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.87 -4.87 1.000e+00 1.987e+00 9.871e-01 Gypsum -0.10 -4.87 -4.77 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.244e-02 1.288e-02 S 1.244e-02 1.288e-02 ----------------------------Description of solution---------------------------- pH = 6.657 Charge balance pe = 8.652 Adjusted to redox equilibrium Specific Conductance (µS/cm, 58°C) = 2987 Density (g/cm³) = 0.98583 Volume (L) = 1.05270 Viscosity (mPa s) = 0.48452 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.832e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 58.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755776e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.681e-07 3.925e-07 -6.330 -6.406 -0.076 -3.70 H+ 2.535e-07 2.205e-07 -6.596 -6.657 -0.061 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.31 Ca 1.244e-02 Ca+2 7.079e-03 3.707e-03 -2.150 -2.431 -0.281 -17.80 CaSO4 5.358e-03 5.374e-03 -2.271 -2.270 0.001 9.56 CaHSO4+ 9.244e-09 7.801e-09 -8.034 -8.108 -0.074 (0) CaOH+ 3.306e-09 2.790e-09 -8.481 -8.554 -0.074 (0) H(0) 2.520e-34 H2 1.260e-34 1.268e-34 -33.900 -33.897 0.003 28.58 O(0) 2.690e-15 O2 1.345e-15 1.354e-15 -14.871 -14.869 0.003 32.29 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -102.233 -102.309 -0.076 21.29 H2S 0.000e+00 0.000e+00 -102.336 -102.333 0.003 41.99 S-2 0.000e+00 0.000e+00 -107.401 -107.687 -0.286 (0) (H2S)2 0.000e+00 0.000e+00 -205.668 -205.665 0.003 28.25 S(6) 1.244e-02 SO4-2 7.079e-03 3.658e-03 -2.150 -2.437 -0.287 16.48 CaSO4 5.358e-03 5.374e-03 -2.271 -2.270 0.001 9.56 HSO4- 2.074e-07 1.750e-07 -6.683 -6.757 -0.074 41.54 CaHSO4+ 9.244e-09 7.801e-09 -8.034 -8.108 -0.074 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(331 K, 1 atm) Anhydrite 0.00 -4.87 -4.87 CaSO4 Gypsum -0.10 -4.87 -4.77 CaSO4:2H2O H2(g) -30.76 -33.90 -3.14 H2 H2O(g) -0.75 -0.00 0.75 H2O H2S(g) -101.05 -108.97 -7.92 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.90 -71.71 4.19 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.89 -4.89 1.000e+00 1.987e+00 9.874e-01 Gypsum -0.11 -4.89 -4.78 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.221e-02 1.265e-02 S 1.221e-02 1.265e-02 ----------------------------Description of solution---------------------------- pH = 6.646 Charge balance pe = 8.597 Adjusted to redox equilibrium Specific Conductance (µS/cm, 59°C) = 2959 Density (g/cm³) = 0.98530 Volume (L) = 1.05324 Viscosity (mPa s) = 0.47707 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.761e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 59.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755680e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.812e-07 4.041e-07 -6.318 -6.393 -0.076 -3.73 H+ 2.599e-07 2.262e-07 -6.585 -6.646 -0.060 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.31 Ca 1.221e-02 Ca+2 6.902e-03 3.632e-03 -2.161 -2.440 -0.279 -17.83 CaSO4 5.304e-03 5.319e-03 -2.275 -2.274 0.001 9.60 CaHSO4+ 9.341e-09 7.894e-09 -8.030 -8.103 -0.073 (0) CaOH+ 3.153e-09 2.664e-09 -8.501 -8.574 -0.073 (0) H(0) 3.400e-34 H2 1.700e-34 1.711e-34 -33.770 -33.767 0.003 28.58 O(0) 2.676e-15 O2 1.338e-15 1.347e-15 -14.873 -14.871 0.003 32.34 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.816 -101.892 -0.076 21.28 H2S 0.000e+00 0.000e+00 -101.913 -101.910 0.003 42.11 S-2 0.000e+00 0.000e+00 -106.973 -107.257 -0.283 (0) (H2S)2 0.000e+00 0.000e+00 -204.817 -204.814 0.003 28.18 S(6) 1.221e-02 SO4-2 6.902e-03 3.585e-03 -2.161 -2.445 -0.284 16.46 CaSO4 5.304e-03 5.319e-03 -2.275 -2.274 0.001 9.60 HSO4- 2.139e-07 1.808e-07 -6.670 -6.743 -0.073 41.54 CaHSO4+ 9.341e-09 7.894e-09 -8.030 -8.103 -0.073 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(332 K, 1 atm) Anhydrite 0.00 -4.89 -4.89 CaSO4 Gypsum -0.11 -4.89 -4.78 CaSO4:2H2O H2(g) -30.63 -33.77 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O H2S(g) -100.62 -108.54 -7.92 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.59 -71.43 4.17 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.90 -4.90 1.000e+00 1.988e+00 9.876e-01 Gypsum -0.12 -4.90 -4.79 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.198e-02 1.241e-02 S 1.198e-02 1.241e-02 ----------------------------Description of solution---------------------------- pH = 6.634 Charge balance pe = 8.543 Adjusted to redox equilibrium Specific Conductance (µS/cm, 60°C) = 2931 Density (g/cm³) = 0.98475 Volume (L) = 1.05379 Viscosity (mPa s) = 0.46980 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.692e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 60.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755586e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.945e-07 4.160e-07 -6.306 -6.381 -0.075 -3.75 H+ 2.664e-07 2.320e-07 -6.575 -6.634 -0.060 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.32 Ca 1.198e-02 Ca+2 6.729e-03 3.559e-03 -2.172 -2.449 -0.277 -17.85 CaSO4 5.250e-03 5.265e-03 -2.280 -2.279 0.001 9.65 CaHSO4+ 9.436e-09 7.985e-09 -8.025 -8.098 -0.073 (0) CaOH+ 3.007e-09 2.545e-09 -8.522 -8.594 -0.073 (0) H(0) 4.553e-34 H2 2.277e-34 2.291e-34 -33.643 -33.640 0.003 28.58 O(0) 2.693e-15 O2 1.346e-15 1.355e-15 -14.871 -14.868 0.003 32.38 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.412 -101.487 -0.075 21.27 H2S 0.000e+00 0.000e+00 -101.503 -101.501 0.003 42.24 S-2 0.000e+00 0.000e+00 -106.558 -106.839 -0.281 (0) (H2S)2 0.000e+00 0.000e+00 -203.991 -203.989 0.003 28.10 S(6) 1.198e-02 SO4-2 6.729e-03 3.514e-03 -2.172 -2.454 -0.282 16.43 CaSO4 5.250e-03 5.265e-03 -2.280 -2.279 0.001 9.65 HSO4- 2.206e-07 1.866e-07 -6.656 -6.729 -0.073 41.55 CaHSO4+ 9.436e-09 7.985e-09 -8.025 -8.098 -0.073 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(333 K, 1 atm) Anhydrite 0.00 -4.90 -4.90 CaSO4 Gypsum -0.12 -4.90 -4.79 CaSO4:2H2O H2(g) -30.50 -33.64 -3.14 H2 H2O(g) -0.71 -0.00 0.71 H2O H2S(g) -100.20 -108.12 -7.92 H2S O2(g) -11.80 -14.87 -3.06 O2 Sulfur -75.30 -71.15 4.15 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.92 -4.92 1.000e+00 1.988e+00 9.878e-01 Gypsum -0.12 -4.92 -4.80 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.176e-02 1.218e-02 S 1.176e-02 1.218e-02 ----------------------------Description of solution---------------------------- pH = 6.624 Charge balance pe = 8.488 Adjusted to redox equilibrium Specific Conductance (µS/cm, 61°C) = 2902 Density (g/cm³) = 0.98421 Volume (L) = 1.05434 Viscosity (mPa s) = 0.46273 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.624e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 61.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755494e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.081e-07 4.280e-07 -6.294 -6.369 -0.074 -3.78 H+ 2.729e-07 2.379e-07 -6.564 -6.624 -0.060 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.33 Ca 1.176e-02 Ca+2 6.561e-03 3.486e-03 -2.183 -2.458 -0.275 -17.87 CaSO4 5.196e-03 5.210e-03 -2.284 -2.283 0.001 9.70 CaHSO4+ 9.530e-09 8.075e-09 -8.021 -8.093 -0.072 (0) CaOH+ 2.869e-09 2.431e-09 -8.542 -8.614 -0.072 (0) H(0) 6.113e-34 H2 3.057e-34 3.075e-34 -33.515 -33.512 0.003 28.58 O(0) 2.683e-15 O2 1.341e-15 1.349e-15 -14.872 -14.870 0.003 32.42 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.004 -101.078 -0.074 21.26 H2S 0.000e+00 0.000e+00 -101.088 -101.086 0.003 42.36 S-2 0.000e+00 0.000e+00 -106.138 -106.417 -0.279 (0) (H2S)2 0.000e+00 0.000e+00 -203.156 -203.153 0.003 28.03 S(6) 1.176e-02 SO4-2 6.560e-03 3.443e-03 -2.183 -2.463 -0.280 16.40 CaSO4 5.196e-03 5.210e-03 -2.284 -2.283 0.001 9.70 HSO4- 2.274e-07 1.927e-07 -6.643 -6.715 -0.072 41.55 CaHSO4+ 9.530e-09 8.075e-09 -8.021 -8.093 -0.072 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(334 K, 1 atm) Anhydrite 0.00 -4.92 -4.92 CaSO4 Gypsum -0.12 -4.92 -4.80 CaSO4:2H2O H2(g) -30.37 -33.51 -3.14 H2 H2O(g) -0.69 -0.00 0.69 H2O H2S(g) -99.78 -107.70 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.99 -70.86 4.13 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.94 -4.94 1.000e+00 1.988e+00 9.880e-01 Gypsum -0.13 -4.94 -4.81 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.154e-02 1.195e-02 S 1.154e-02 1.195e-02 ----------------------------Description of solution---------------------------- pH = 6.613 Charge balance pe = 8.434 Adjusted to redox equilibrium Specific Conductance (µS/cm, 62°C) = 2873 Density (g/cm³) = 0.98365 Volume (L) = 1.05490 Viscosity (mPa s) = 0.45582 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.558e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 62.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755403e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.220e-07 4.403e-07 -6.282 -6.356 -0.074 -3.80 H+ 2.796e-07 2.439e-07 -6.554 -6.613 -0.059 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.34 Ca 1.154e-02 Ca+2 6.396e-03 3.415e-03 -2.194 -2.467 -0.272 -17.89 CaSO4 5.141e-03 5.154e-03 -2.289 -2.288 0.001 9.74 CaHSO4+ 9.623e-09 8.164e-09 -8.017 -8.088 -0.071 (0) CaOH+ 2.738e-09 2.323e-09 -8.563 -8.634 -0.071 (0) H(0) 8.177e-34 H2 4.089e-34 4.113e-34 -33.388 -33.386 0.003 28.58 O(0) 2.681e-15 O2 1.340e-15 1.348e-15 -14.873 -14.870 0.003 32.47 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.601 -100.675 -0.074 21.24 H2S 0.000e+00 0.000e+00 -100.680 -100.677 0.003 42.48 S-2 0.000e+00 0.000e+00 -105.724 -106.001 -0.277 (0) (H2S)2 0.000e+00 0.000e+00 -202.332 -202.330 0.003 27.96 S(6) 1.154e-02 SO4-2 6.396e-03 3.374e-03 -2.194 -2.472 -0.278 16.37 CaSO4 5.141e-03 5.154e-03 -2.289 -2.288 0.001 9.74 HSO4- 2.344e-07 1.988e-07 -6.630 -6.702 -0.071 41.56 CaHSO4+ 9.623e-09 8.164e-09 -8.017 -8.088 -0.071 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(335 K, 1 atm) Anhydrite 0.00 -4.94 -4.94 CaSO4 Gypsum -0.13 -4.94 -4.81 CaSO4:2H2O H2(g) -30.25 -33.39 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O H2S(g) -99.37 -107.29 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.70 -70.58 4.11 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.96 -4.96 1.000e+00 1.988e+00 9.883e-01 Gypsum -0.14 -4.96 -4.82 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.132e-02 1.173e-02 S 1.132e-02 1.173e-02 ----------------------------Description of solution---------------------------- pH = 6.602 Charge balance pe = 8.380 Adjusted to redox equilibrium Specific Conductance (µS/cm, 63°C) = 2843 Density (g/cm³) = 0.98309 Volume (L) = 1.05547 Viscosity (mPa s) = 0.44909 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.494e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 63.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755314e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.360e-07 4.529e-07 -6.271 -6.344 -0.073 -3.83 H+ 2.863e-07 2.500e-07 -6.543 -6.602 -0.059 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.35 Ca 1.132e-02 Ca+2 6.236e-03 3.346e-03 -2.205 -2.475 -0.270 -17.92 CaSO4 5.086e-03 5.099e-03 -2.294 -2.293 0.001 9.78 CaHSO4+ 9.714e-09 8.252e-09 -8.013 -8.083 -0.071 (0) CaOH+ 2.613e-09 2.220e-09 -8.583 -8.654 -0.071 (0) H(0) 1.092e-33 H2 5.458e-34 5.489e-34 -33.263 -33.260 0.002 28.58 O(0) 2.678e-15 O2 1.339e-15 1.347e-15 -14.873 -14.871 0.002 32.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.201 -100.274 -0.073 21.23 H2S 0.000e+00 0.000e+00 -100.274 -100.271 0.002 42.59 S-2 0.000e+00 0.000e+00 -105.313 -105.588 -0.274 (0) (H2S)2 0.000e+00 0.000e+00 -201.515 -201.512 0.002 27.88 S(6) 1.132e-02 SO4-2 6.235e-03 3.307e-03 -2.205 -2.481 -0.275 16.33 CaSO4 5.086e-03 5.099e-03 -2.294 -2.293 0.001 9.78 HSO4- 2.415e-07 2.052e-07 -6.617 -6.688 -0.071 41.56 CaHSO4+ 9.714e-09 8.252e-09 -8.013 -8.083 -0.071 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) Anhydrite 0.00 -4.96 -4.96 CaSO4 Gypsum -0.14 -4.96 -4.82 CaSO4:2H2O H2(g) -30.12 -33.26 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -98.95 -106.88 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.40 -70.31 4.09 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.97 -4.97 1.000e+00 1.988e+00 9.885e-01 Gypsum -0.15 -4.97 -4.83 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.111e-02 1.151e-02 S 1.111e-02 1.151e-02 ----------------------------Description of solution---------------------------- pH = 6.591 Charge balance pe = 8.328 Adjusted to redox equilibrium Specific Conductance (µS/cm, 64°C) = 2814 Density (g/cm³) = 0.98253 Volume (L) = 1.05605 Viscosity (mPa s) = 0.44252 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.432e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 64.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755226e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.504e-07 4.657e-07 -6.259 -6.332 -0.073 -3.86 H+ 2.931e-07 2.562e-07 -6.533 -6.591 -0.058 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.36 Ca 1.111e-02 Ca+2 6.079e-03 3.277e-03 -2.216 -2.484 -0.268 -17.94 CaSO4 5.031e-03 5.043e-03 -2.298 -2.297 0.001 9.83 CaHSO4+ 9.804e-09 8.339e-09 -8.009 -8.079 -0.070 (0) CaOH+ 2.495e-09 2.122e-09 -8.603 -8.673 -0.070 (0) H(0) 1.451e-33 H2 7.254e-34 7.294e-34 -33.139 -33.137 0.002 28.58 O(0) 2.687e-15 O2 1.343e-15 1.351e-15 -14.872 -14.869 0.002 32.55 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.808 -99.881 -0.073 21.22 H2S 0.000e+00 0.000e+00 -99.875 -99.872 0.002 42.71 S-2 0.000e+00 0.000e+00 -104.909 -105.182 -0.272 (0) (H2S)2 0.000e+00 0.000e+00 -200.712 -200.709 0.002 27.81 S(6) 1.111e-02 SO4-2 6.079e-03 3.240e-03 -2.216 -2.489 -0.273 16.29 CaSO4 5.031e-03 5.043e-03 -2.298 -2.297 0.001 9.83 HSO4- 2.488e-07 2.116e-07 -6.604 -6.674 -0.070 41.56 CaHSO4+ 9.804e-09 8.339e-09 -8.009 -8.079 -0.070 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(337 K, 1 atm) Anhydrite 0.00 -4.97 -4.97 CaSO4 Gypsum -0.15 -4.97 -4.83 CaSO4:2H2O H2(g) -30.00 -33.14 -3.14 H2 H2O(g) -0.63 -0.00 0.63 H2O H2S(g) -98.55 -106.47 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -74.11 -70.03 4.08 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -4.99 -4.99 1.000e+00 1.989e+00 9.887e-01 Gypsum -0.16 -4.99 -4.84 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.090e-02 1.129e-02 S 1.090e-02 1.129e-02 ----------------------------Description of solution---------------------------- pH = 6.581 Charge balance pe = 8.274 Adjusted to redox equilibrium Specific Conductance (µS/cm, 65°C) = 2784 Density (g/cm³) = 0.98196 Volume (L) = 1.05663 Viscosity (mPa s) = 0.43612 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.370e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 65.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755139e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.650e-07 4.787e-07 -6.248 -6.320 -0.072 -3.89 H+ 3.000e-07 2.625e-07 -6.523 -6.581 -0.058 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37 Ca 1.090e-02 Ca+2 5.926e-03 3.210e-03 -2.227 -2.493 -0.266 -17.97 CaSO4 4.975e-03 4.987e-03 -2.303 -2.302 0.001 9.87 CaHSO4+ 9.892e-09 8.425e-09 -8.005 -8.074 -0.070 (0) CaOH+ 2.383e-09 2.029e-09 -8.623 -8.693 -0.070 (0) H(0) 1.929e-33 H2 9.645e-34 9.698e-34 -33.016 -33.013 0.002 28.58 O(0) 2.681e-15 O2 1.341e-15 1.348e-15 -14.873 -14.870 0.002 32.59 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.414 -99.486 -0.072 21.20 H2S 0.000e+00 0.000e+00 -99.475 -99.472 0.002 42.82 S-2 0.000e+00 0.000e+00 -104.504 -104.774 -0.270 (0) (H2S)2 0.000e+00 0.000e+00 -199.906 -199.903 0.002 27.73 S(6) 1.090e-02 SO4-2 5.926e-03 3.174e-03 -2.227 -2.498 -0.271 16.24 CaSO4 4.975e-03 4.987e-03 -2.303 -2.302 0.001 9.87 HSO4- 2.563e-07 2.183e-07 -6.591 -6.661 -0.070 41.56 CaHSO4+ 9.892e-09 8.425e-09 -8.005 -8.074 -0.070 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(338 K, 1 atm) Anhydrite 0.00 -4.99 -4.99 CaSO4 Gypsum -0.16 -4.99 -4.84 CaSO4:2H2O H2(g) -29.88 -33.01 -3.14 H2 H2O(g) -0.61 -0.00 0.61 H2O H2S(g) -98.14 -106.07 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.82 -69.76 4.06 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.01 -5.01 1.000e+00 1.989e+00 9.889e-01 Gypsum -0.16 -5.01 -4.85 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.070e-02 1.108e-02 S 1.070e-02 1.108e-02 ----------------------------Description of solution---------------------------- pH = 6.571 Charge balance pe = 8.222 Adjusted to redox equilibrium Specific Conductance (µS/cm, 66°C) = 2754 Density (g/cm³) = 0.98139 Volume (L) = 1.05722 Viscosity (mPa s) = 0.42986 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.311e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 66.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755055e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.798e-07 4.920e-07 -6.237 -6.308 -0.071 -3.92 H+ 3.070e-07 2.688e-07 -6.513 -6.571 -0.058 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38 Ca 1.070e-02 Ca+2 5.777e-03 3.144e-03 -2.238 -2.502 -0.264 -18.00 CaSO4 4.920e-03 4.931e-03 -2.308 -2.307 0.001 9.91 CaHSO4+ 9.979e-09 8.510e-09 -8.001 -8.070 -0.069 (0) CaOH+ 2.276e-09 1.941e-09 -8.643 -8.712 -0.069 (0) H(0) 2.560e-33 H2 1.280e-33 1.287e-33 -32.893 -32.890 0.002 28.58 O(0) 2.675e-15 O2 1.337e-15 1.344e-15 -14.874 -14.871 0.002 32.63 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.023 -99.095 -0.071 21.18 H2S 0.000e+00 0.000e+00 -99.077 -99.075 0.002 42.94 S-2 0.000e+00 0.000e+00 -104.102 -104.370 -0.268 (0) (H2S)2 0.000e+00 0.000e+00 -199.106 -199.104 0.002 27.65 S(6) 1.070e-02 SO4-2 5.777e-03 3.110e-03 -2.238 -2.507 -0.269 16.20 CaSO4 4.920e-03 4.931e-03 -2.308 -2.307 0.001 9.91 HSO4- 2.640e-07 2.251e-07 -6.578 -6.648 -0.069 41.55 CaHSO4+ 9.979e-09 8.510e-09 -8.001 -8.070 -0.069 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(339 K, 1 atm) Anhydrite 0.00 -5.01 -5.01 CaSO4 Gypsum -0.16 -5.01 -4.85 CaSO4:2H2O H2(g) -29.75 -32.89 -3.14 H2 H2O(g) -0.59 -0.00 0.59 H2O H2S(g) -97.74 -105.67 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.53 -69.49 4.04 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.03 -5.03 1.000e+00 1.989e+00 9.891e-01 Gypsum -0.17 -5.03 -4.86 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.050e-02 1.087e-02 S 1.050e-02 1.087e-02 ----------------------------Description of solution---------------------------- pH = 6.560 Charge balance pe = 8.170 Adjusted to redox equilibrium Specific Conductance (µS/cm, 67°C) = 2724 Density (g/cm³) = 0.98081 Volume (L) = 1.05781 Viscosity (mPa s) = 0.42376 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.253e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 67.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754971e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.949e-07 5.055e-07 -6.226 -6.296 -0.071 -3.95 H+ 3.140e-07 2.752e-07 -6.503 -6.560 -0.057 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39 Ca 1.050e-02 Ca+2 5.632e-03 3.080e-03 -2.249 -2.511 -0.262 -18.02 CaSO4 4.864e-03 4.875e-03 -2.313 -2.312 0.001 9.95 CaHSO4+ 1.006e-08 8.593e-09 -7.997 -8.066 -0.069 (0) CaOH+ 2.174e-09 1.856e-09 -8.663 -8.731 -0.069 (0) H(0) 3.385e-33 H2 1.692e-33 1.701e-33 -32.772 -32.769 0.002 28.58 O(0) 2.676e-15 O2 1.338e-15 1.345e-15 -14.874 -14.871 0.002 32.67 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -98.638 -98.709 -0.071 21.16 H2S 0.000e+00 0.000e+00 -98.686 -98.684 0.002 43.05 S-2 0.000e+00 0.000e+00 -103.706 -103.972 -0.266 (0) (H2S)2 0.000e+00 0.000e+00 -198.318 -198.316 0.002 27.57 S(6) 1.050e-02 SO4-2 5.631e-03 3.047e-03 -2.249 -2.516 -0.267 16.15 CaSO4 4.864e-03 4.875e-03 -2.313 -2.312 0.001 9.95 HSO4- 2.718e-07 2.321e-07 -6.566 -6.634 -0.069 41.55 CaHSO4+ 1.006e-08 8.593e-09 -7.997 -8.066 -0.069 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(340 K, 1 atm) Anhydrite 0.00 -5.03 -5.03 CaSO4 Gypsum -0.17 -5.03 -4.86 CaSO4:2H2O H2(g) -29.63 -32.77 -3.14 H2 H2O(g) -0.57 -0.00 0.57 H2O H2S(g) -97.34 -105.27 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.25 -69.22 4.02 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.05 -5.05 1.000e+00 1.989e+00 9.893e-01 Gypsum -0.18 -5.05 -4.87 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.030e-02 1.067e-02 S 1.030e-02 1.067e-02 ----------------------------Description of solution---------------------------- pH = 6.550 Charge balance pe = 8.118 Adjusted to redox equilibrium Specific Conductance (µS/cm, 68°C) = 2694 Density (g/cm³) = 0.98023 Volume (L) = 1.05841 Viscosity (mPa s) = 0.41780 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.196e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 68.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.102e-07 5.192e-07 -6.215 -6.285 -0.070 -3.99 H+ 3.212e-07 2.818e-07 -6.493 -6.550 -0.057 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40 Ca 1.030e-02 Ca+2 5.490e-03 3.016e-03 -2.260 -2.521 -0.260 -18.05 CaSO4 4.808e-03 4.819e-03 -2.318 -2.317 0.001 9.99 CaHSO4+ 1.015e-08 8.675e-09 -7.994 -8.062 -0.068 (0) CaOH+ 2.077e-09 1.776e-09 -8.682 -8.751 -0.068 (0) H(0) 4.465e-33 H2 2.232e-33 2.244e-33 -32.651 -32.649 0.002 28.58 O(0) 2.679e-15 O2 1.339e-15 1.346e-15 -14.873 -14.871 0.002 32.71 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -98.257 -98.327 -0.070 21.15 H2S 0.000e+00 0.000e+00 -98.298 -98.296 0.002 43.16 S-2 0.000e+00 0.000e+00 -103.313 -103.577 -0.264 (0) (H2S)2 0.000e+00 0.000e+00 -197.537 -197.535 0.002 27.49 S(6) 1.030e-02 SO4-2 5.489e-03 2.985e-03 -2.260 -2.525 -0.265 16.09 CaSO4 4.808e-03 4.819e-03 -2.318 -2.317 0.001 9.99 HSO4- 2.798e-07 2.392e-07 -6.553 -6.621 -0.068 41.55 CaHSO4+ 1.015e-08 8.675e-09 -7.994 -8.062 -0.068 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(341 K, 1 atm) Anhydrite 0.00 -5.05 -5.05 CaSO4 Gypsum -0.18 -5.05 -4.87 CaSO4:2H2O H2(g) -29.51 -32.65 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O H2S(g) -96.95 -104.88 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -72.96 -68.96 4.00 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.06 -5.06 1.000e+00 1.990e+00 9.895e-01 Gypsum -0.19 -5.06 -4.88 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 1.010e-02 1.047e-02 S 1.010e-02 1.047e-02 ----------------------------Description of solution---------------------------- pH = 6.540 Charge balance pe = 8.067 Adjusted to redox equilibrium Specific Conductance (µS/cm, 69°C) = 2664 Density (g/cm³) = 0.97964 Volume (L) = 1.05902 Viscosity (mPa s) = 0.41198 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.140e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 69.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754809e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.258e-07 5.332e-07 -6.204 -6.273 -0.070 -4.02 H+ 3.284e-07 2.883e-07 -6.484 -6.540 -0.056 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42 Ca 1.010e-02 Ca+2 5.351e-03 2.954e-03 -2.272 -2.530 -0.258 -18.08 CaSO4 4.752e-03 4.763e-03 -2.323 -2.322 0.001 10.03 CaHSO4+ 1.023e-08 8.756e-09 -7.990 -8.058 -0.067 (0) CaOH+ 1.986e-09 1.700e-09 -8.702 -8.770 -0.067 (0) H(0) 5.877e-33 H2 2.939e-33 2.953e-33 -32.532 -32.530 0.002 28.58 O(0) 2.681e-15 O2 1.340e-15 1.347e-15 -14.873 -14.871 0.002 32.75 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.879 -97.948 -0.070 21.12 H2S 0.000e+00 0.000e+00 -97.913 -97.911 0.002 43.27 S-2 0.000e+00 0.000e+00 -102.924 -103.185 -0.262 (0) (H2S)2 0.000e+00 0.000e+00 -196.762 -196.760 0.002 27.41 S(6) 1.010e-02 SO4-2 5.351e-03 2.924e-03 -2.272 -2.534 -0.262 16.04 CaSO4 4.752e-03 4.763e-03 -2.323 -2.322 0.001 10.03 HSO4- 2.880e-07 2.465e-07 -6.541 -6.608 -0.067 41.54 CaHSO4+ 1.023e-08 8.756e-09 -7.990 -8.058 -0.067 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(342 K, 1 atm) Anhydrite 0.00 -5.06 -5.06 CaSO4 Gypsum -0.19 -5.06 -4.88 CaSO4:2H2O H2(g) -29.39 -32.53 -3.14 H2 H2O(g) -0.53 -0.00 0.53 H2O H2S(g) -96.56 -104.49 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -72.68 -68.70 3.99 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.08 -5.08 1.000e+00 1.990e+00 9.897e-01 Gypsum -0.19 -5.08 -4.89 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.912e-03 1.027e-02 S 9.912e-03 1.027e-02 ----------------------------Description of solution---------------------------- pH = 6.530 Charge balance pe = 8.016 Adjusted to redox equilibrium Specific Conductance (µS/cm, 70°C) = 2633 Density (g/cm³) = 0.97904 Volume (L) = 1.05964 Viscosity (mPa s) = 0.40630 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.086e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 70.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754729e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.416e-07 5.475e-07 -6.193 -6.262 -0.069 -4.06 H+ 3.357e-07 2.950e-07 -6.474 -6.530 -0.056 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43 Ca 9.912e-03 Ca+2 5.216e-03 2.893e-03 -2.283 -2.539 -0.256 -18.11 CaSO4 4.696e-03 4.706e-03 -2.328 -2.327 0.001 10.07 CaHSO4+ 1.031e-08 8.835e-09 -7.987 -8.054 -0.067 (0) CaOH+ 1.898e-09 1.627e-09 -8.722 -8.789 -0.067 (0) H(0) 7.729e-33 H2 3.864e-33 3.883e-33 -32.413 -32.411 0.002 28.58 O(0) 2.677e-15 O2 1.339e-15 1.345e-15 -14.873 -14.871 0.002 32.79 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.502 -97.570 -0.069 21.10 H2S 0.000e+00 0.000e+00 -97.530 -97.527 0.002 43.37 S-2 0.000e+00 0.000e+00 -102.536 -102.795 -0.259 (0) (H2S)2 0.000e+00 0.000e+00 -195.990 -195.988 0.002 27.32 S(6) 9.912e-03 SO4-2 5.216e-03 2.864e-03 -2.283 -2.543 -0.260 15.98 CaSO4 4.696e-03 4.706e-03 -2.328 -2.327 0.001 10.07 HSO4- 2.964e-07 2.540e-07 -6.528 -6.595 -0.067 41.54 CaHSO4+ 1.031e-08 8.835e-09 -7.987 -8.054 -0.067 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(343 K, 1 atm) Anhydrite 0.00 -5.08 -5.08 CaSO4 Gypsum -0.19 -5.08 -4.89 CaSO4:2H2O H2(g) -29.27 -32.41 -3.14 H2 H2O(g) -0.52 -0.00 0.51 H2O H2S(g) -96.17 -104.10 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -72.40 -68.44 3.97 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.10 -5.10 1.000e+00 1.990e+00 9.899e-01 Gypsum -0.20 -5.10 -4.90 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.724e-03 1.007e-02 S 9.724e-03 1.007e-02 ----------------------------Description of solution---------------------------- pH = 6.520 Charge balance pe = 7.965 Adjusted to redox equilibrium Specific Conductance (µS/cm, 71°C) = 2603 Density (g/cm³) = 0.97844 Volume (L) = 1.06026 Viscosity (mPa s) = 0.40075 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.034e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 71.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754652e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.577e-07 5.620e-07 -6.182 -6.250 -0.068 -4.09 H+ 3.431e-07 3.018e-07 -6.465 -6.520 -0.056 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44 Ca 9.724e-03 Ca+2 5.084e-03 2.833e-03 -2.294 -2.548 -0.254 -18.14 CaSO4 4.640e-03 4.650e-03 -2.333 -2.333 0.001 10.11 CaHSO4+ 1.038e-08 8.913e-09 -7.984 -8.050 -0.066 (0) CaOH+ 1.815e-09 1.558e-09 -8.741 -8.808 -0.066 (0) H(0) 1.014e-32 H2 5.069e-33 5.093e-33 -32.295 -32.293 0.002 28.58 O(0) 2.676e-15 O2 1.338e-15 1.344e-15 -14.874 -14.872 0.002 32.83 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.128 -97.197 -0.068 21.08 H2S 0.000e+00 0.000e+00 -97.150 -97.148 0.002 43.48 S-2 0.000e+00 0.000e+00 -102.152 -102.409 -0.257 (0) (H2S)2 0.000e+00 0.000e+00 -195.226 -195.224 0.002 27.24 S(6) 9.724e-03 SO4-2 5.084e-03 2.806e-03 -2.294 -2.552 -0.258 15.91 CaSO4 4.640e-03 4.650e-03 -2.333 -2.333 0.001 10.11 HSO4- 3.049e-07 2.617e-07 -6.516 -6.582 -0.066 41.53 CaHSO4+ 1.038e-08 8.913e-09 -7.984 -8.050 -0.066 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(344 K, 1 atm) Anhydrite 0.00 -5.10 -5.10 CaSO4 Gypsum -0.20 -5.10 -4.90 CaSO4:2H2O H2(g) -29.16 -32.29 -3.14 H2 H2O(g) -0.50 -0.00 0.50 H2O H2S(g) -95.79 -103.72 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -72.13 -68.18 3.95 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.12 -5.12 1.000e+00 1.990e+00 9.901e-01 Gypsum -0.21 -5.12 -4.91 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.540e-03 9.883e-03 S 9.540e-03 9.883e-03 ----------------------------Description of solution---------------------------- pH = 6.511 Charge balance pe = 7.915 Adjusted to redox equilibrium Specific Conductance (µS/cm, 72°C) = 2572 Density (g/cm³) = 0.97784 Volume (L) = 1.06089 Viscosity (mPa s) = 0.39533 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.982e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 72.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754575e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.741e-07 5.768e-07 -6.171 -6.239 -0.068 -4.13 H+ 3.505e-07 3.086e-07 -6.455 -6.511 -0.055 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.45 Ca 9.540e-03 Ca+2 4.956e-03 2.774e-03 -2.305 -2.557 -0.252 -18.17 CaSO4 4.584e-03 4.593e-03 -2.339 -2.338 0.001 10.15 CaHSO4+ 1.046e-08 8.989e-09 -7.980 -8.046 -0.066 (0) CaOH+ 1.736e-09 1.491e-09 -8.761 -8.826 -0.066 (0) H(0) 1.325e-32 H2 6.625e-33 6.656e-33 -32.179 -32.177 0.002 28.58 O(0) 2.682e-15 O2 1.341e-15 1.347e-15 -14.873 -14.871 0.002 32.87 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.761 -96.829 -0.068 21.06 H2S 0.000e+00 0.000e+00 -96.776 -96.774 0.002 43.59 S-2 0.000e+00 0.000e+00 -101.773 -102.029 -0.255 (0) (H2S)2 0.000e+00 0.000e+00 -194.474 -194.472 0.002 27.16 S(6) 9.540e-03 SO4-2 4.955e-03 2.748e-03 -2.305 -2.561 -0.256 15.84 CaSO4 4.584e-03 4.593e-03 -2.339 -2.338 0.001 10.15 HSO4- 3.136e-07 2.695e-07 -6.504 -6.569 -0.066 41.52 CaHSO4+ 1.046e-08 8.989e-09 -7.980 -8.046 -0.066 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(345 K, 1 atm) Anhydrite 0.00 -5.12 -5.12 CaSO4 Gypsum -0.21 -5.12 -4.91 CaSO4:2H2O H2(g) -29.04 -32.18 -3.13 H2 H2O(g) -0.48 -0.00 0.48 H2O H2S(g) -95.41 -103.34 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -71.86 -67.92 3.93 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.14 -5.14 1.000e+00 1.990e+00 9.903e-01 Gypsum -0.22 -5.14 -4.92 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.358e-03 9.695e-03 S 9.358e-03 9.695e-03 ----------------------------Description of solution---------------------------- pH = 6.501 Charge balance pe = 7.865 Adjusted to redox equilibrium Specific Conductance (µS/cm, 73°C) = 2541 Density (g/cm³) = 0.97723 Volume (L) = 1.06152 Viscosity (mPa s) = 0.39003 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.932e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 73.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754500e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.907e-07 5.918e-07 -6.161 -6.228 -0.067 -4.17 H+ 3.581e-07 3.155e-07 -6.446 -6.501 -0.055 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.46 Ca 9.358e-03 Ca+2 4.830e-03 2.716e-03 -2.316 -2.566 -0.250 -18.20 CaSO4 4.528e-03 4.537e-03 -2.344 -2.343 0.001 10.18 CaHSO4+ 1.053e-08 9.064e-09 -7.977 -8.043 -0.065 (0) CaOH+ 1.660e-09 1.428e-09 -8.780 -8.845 -0.065 (0) H(0) 1.731e-32 H2 8.653e-33 8.692e-33 -32.063 -32.061 0.002 28.58 O(0) 2.681e-15 O2 1.341e-15 1.347e-15 -14.873 -14.871 0.002 32.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.395 -96.462 -0.067 21.03 H2S 0.000e+00 0.000e+00 -96.403 -96.401 0.002 43.69 S-2 0.000e+00 0.000e+00 -101.396 -101.649 -0.253 (0) (H2S)2 0.000e+00 0.000e+00 -193.723 -193.721 0.002 27.07 S(6) 9.358e-03 SO4-2 4.830e-03 2.692e-03 -2.316 -2.570 -0.254 15.78 CaSO4 4.528e-03 4.537e-03 -2.344 -2.343 0.001 10.18 HSO4- 3.226e-07 2.775e-07 -6.491 -6.557 -0.065 41.51 CaHSO4+ 1.053e-08 9.064e-09 -7.977 -8.043 -0.065 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(346 K, 1 atm) Anhydrite 0.00 -5.14 -5.14 CaSO4 Gypsum -0.22 -5.14 -4.92 CaSO4:2H2O H2(g) -28.93 -32.06 -3.13 H2 H2O(g) -0.46 -0.00 0.46 H2O H2S(g) -95.03 -102.96 -7.94 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -71.59 -67.67 3.92 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.15 -5.15 1.000e+00 1.990e+00 9.905e-01 Gypsum -0.22 -5.15 -4.93 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.180e-03 9.511e-03 S 9.180e-03 9.511e-03 ----------------------------Description of solution---------------------------- pH = 6.491 Charge balance pe = 7.816 Adjusted to redox equilibrium Specific Conductance (µS/cm, 74°C) = 2511 Density (g/cm³) = 0.97662 Volume (L) = 1.06216 Viscosity (mPa s) = 0.38485 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.883e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 74.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.754426e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.076e-07 6.071e-07 -6.150 -6.217 -0.067 -4.21 H+ 3.657e-07 3.225e-07 -6.437 -6.491 -0.055 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.47 Ca 9.180e-03 Ca+2 4.708e-03 2.660e-03 -2.327 -2.575 -0.248 -18.24 CaSO4 4.472e-03 4.481e-03 -2.350 -2.349 0.001 10.22 CaHSO4+ 1.061e-08 9.137e-09 -7.974 -8.039 -0.065 (0) CaOH+ 1.588e-09 1.368e-09 -8.799 -8.864 -0.065 (0) H(0) 2.255e-32 H2 1.127e-32 1.132e-32 -31.948 -31.946 0.002 28.58 O(0) 2.683e-15 O2 1.341e-15 1.347e-15 -14.872 -14.871 0.002 32.95 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.032 -96.098 -0.067 21.01 H2S 0.000e+00 0.000e+00 -96.033 -96.031 0.002 43.79 S-2 0.000e+00 0.000e+00 -101.022 -101.273 -0.251 (0) (H2S)2 0.000e+00 0.000e+00 -192.980 -192.978 0.002 26.98 S(6) 9.180e-03 SO4-2 4.708e-03 2.636e-03 -2.327 -2.579 -0.252 15.70 CaSO4 4.472e-03 4.481e-03 -2.350 -2.349 0.001 10.22 HSO4- 3.317e-07 2.857e-07 -6.479 -6.544 -0.065 41.50 CaHSO4+ 1.061e-08 9.137e-09 -7.974 -8.039 -0.065 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(347 K, 1 atm) Anhydrite 0.00 -5.15 -5.15 CaSO4 Gypsum -0.22 -5.15 -4.93 CaSO4:2H2O H2(g) -28.81 -31.95 -3.13 H2 H2O(g) -0.44 -0.00 0.44 H2O H2S(g) -94.65 -102.59 -7.94 H2S O2(g) -11.77 -14.87 -3.10 O2 Sulfur -71.32 -67.42 3.90 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 -5.17 -5.17 1.000e+00 1.991e+00 9.907e-01 Gypsum -0.23 -5.17 -4.94 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Ca 9.004e-03 9.329e-03 S 9.004e-03 9.329e-03 ----------------------------Description of solution---------------------------- pH = 6.482 Charge balance pe = 7.765 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 2480 Density (g/cm³) = 0.97600 Volume (L) = 1.06281 Viscosity (mPa s) = 0.37978 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.835e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 75.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.754353e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.247e-07 6.226e-07 -6.140 -6.206 -0.066 -4.26 H+ 3.734e-07 3.296e-07 -6.428 -6.482 -0.054 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.48 Ca 9.004e-03 Ca+2 4.589e-03 2.604e-03 -2.338 -2.584 -0.246 -18.27 CaSO4 4.416e-03 4.424e-03 -2.355 -2.354 0.001 10.26 CaHSO4+ 1.068e-08 9.208e-09 -7.972 -8.036 -0.064 (0) CaOH+ 1.520e-09 1.311e-09 -8.818 -8.882 -0.064 (0) H(0) 2.948e-32 H2 1.474e-32 1.480e-32 -31.831 -31.830 0.002 28.58 O(0) 2.654e-15 O2 1.327e-15 1.332e-15 -14.877 -14.875 0.002 32.99 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -95.657 -95.655 0.002 43.89 HS- 0.000e+00 0.000e+00 -95.662 -95.728 -0.066 20.98 S-2 0.000e+00 0.000e+00 -100.642 -100.891 -0.249 (0) (H2S)2 0.000e+00 0.000e+00 -192.223 -192.221 0.002 26.89 S(6) 9.004e-03 SO4-2 4.588e-03 2.582e-03 -2.338 -2.588 -0.250 15.63 CaSO4 4.416e-03 4.424e-03 -2.355 -2.354 0.001 10.26 HSO4- 3.410e-07 2.941e-07 -6.467 -6.531 -0.064 41.49 CaHSO4+ 1.068e-08 9.208e-09 -7.972 -8.036 -0.064 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1 atm) Anhydrite 0.00 -5.17 -5.17 CaSO4 Gypsum -0.23 -5.17 -4.94 CaSO4:2H2O H2(g) -28.70 -31.83 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O H2S(g) -94.27 -102.21 -7.94 H2S O2(g) -11.78 -14.88 -3.10 O2 Sulfur -71.04 -67.16 3.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------