Input file: ../examples/ex5 Output file: ex5.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. SOLUTION 1 PURE WATER pH 7.0 temp 25.0 EQUILIBRIUM_PHASES 1 Pyrite 0.0 Goethite 0.0 Calcite 0.0 CO2(g) -3.5 Gypsum 0.0 0.0 REACTION 1 O2 1.0 NaCl 0.5 0.0 0.001 0.005 0.01 0.03 0.05 SELECTED_OUTPUT file ex5.sel totals Cl si Gypsum equilibrium_phases pyrite goethite calcite CO2(g) gypsum USER_GRAPH Example 5 -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum -chart_title "Pyrite Oxidation" -axis_titles "O2 ADDED, IN MILLIMOLES" "MILLIMOLES DISSOLVED" "SATURATION INDEX" 10 x = RXN * 1e3 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta END ----- TITLE ----- Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. PURE WATER -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 Ionic strength = 1.001e-007 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.082e-010 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 Total H = 1.110124e+002 Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 H(0) 1.416e-025 H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O O2(g) -39.19 -42.08 -2.89 O2 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. PURE WATER Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. 0.000e+000 moles of the following reaction have been added: Relative Reactant moles O2 1.00000 NaCl 0.50000 Relative Element moles Cl 0.50000 Na 0.50000 O 2.00000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -4.934e-004 CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 -4.870e-004 Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.105e-008 Gypsum -6.13 -10.71 -4.58 0.000e+000 0 0.000e+000 Pyrite 0.00 -18.48 -18.48 1.000e+001 1.000e+001 -3.154e-008 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.804e-004 9.804e-004 Ca 4.934e-004 4.934e-004 Fe 2.049e-008 2.049e-008 S 6.308e-008 6.308e-008 ----------------------------Description of solution---------------------------- pH = 8.279 Charge balance pe = -4.943 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 96 Density (g/cm3) = 0.99711 Activity of water = 1.000 Ionic strength = 1.463e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 9.867e-004 Total CO2 (mol/kg) = 9.803e-004 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+002 Total O = 5.550867e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.987e-006 1.903e-006 -5.702 -5.720 -0.019 H+ 5.476e-009 5.260e-009 -8.262 -8.279 -0.018 H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 C(-4) 5.403e-008 CH4 5.403e-008 5.405e-008 -7.267 -7.267 0.000 C(4) 9.803e-004 HCO3- 9.494e-004 9.104e-004 -3.023 -3.041 -0.018 CO2 1.076e-005 1.077e-005 -4.968 -4.968 0.000 CO3-2 9.603e-006 8.117e-006 -5.018 -5.091 -0.073 CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 CaHCO3+ 4.943e-006 4.740e-006 -5.306 -5.324 -0.018 FeCO3 2.600e-009 2.601e-009 -8.585 -8.585 0.000 FeHCO3+ 1.269e-009 1.216e-009 -8.896 -8.915 -0.019 Ca 4.934e-004 Ca+2 4.829e-004 4.081e-004 -3.316 -3.389 -0.073 CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 CaHCO3+ 4.943e-006 4.740e-006 -5.306 -5.324 -0.018 CaOH+ 1.344e-008 1.288e-008 -7.872 -7.890 -0.019 CaSO4 3.896e-009 3.897e-009 -8.409 -8.409 0.000 CaHSO4+ 1.253e-016 1.201e-016 -15.902 -15.920 -0.019 Fe(2) 2.049e-008 Fe+2 1.578e-008 1.336e-008 -7.802 -7.874 -0.072 FeCO3 2.600e-009 2.601e-009 -8.585 -8.585 0.000 FeHCO3+ 1.269e-009 1.216e-009 -8.896 -8.915 -0.019 FeOH+ 8.381e-010 8.031e-010 -9.077 -9.095 -0.019 FeSO4 1.137e-013 1.137e-013 -12.944 -12.944 0.000 Fe(HS)2 6.287e-017 6.289e-017 -16.202 -16.201 0.000 FeHSO4+ 4.102e-021 3.931e-021 -20.387 -20.406 -0.019 Fe(HS)3- 1.643e-023 1.574e-023 -22.784 -22.803 -0.019 Fe(3) 3.369e-014 Fe(OH)3 2.753e-014 2.754e-014 -13.560 -13.560 0.000 Fe(OH)4- 4.984e-015 4.776e-015 -14.302 -14.321 -0.019 Fe(OH)2+ 1.174e-015 1.124e-015 -14.931 -14.949 -0.019 FeOH+2 2.119e-020 1.786e-020 -19.674 -19.748 -0.074 Fe+3 2.091e-026 1.455e-026 -25.680 -25.837 -0.158 FeSO4+ 7.970e-030 7.637e-030 -29.099 -29.117 -0.019 Fe(SO4)2- 8.346e-036 7.997e-036 -35.079 -35.097 -0.019 FeHSO4+2 1.276e-037 1.076e-037 -36.894 -36.968 -0.074 Fe2(OH)2+4 1.700e-038 8.587e-039 -37.769 -38.066 -0.297 Fe3(OH)4+5 0.000e+000 0.000e+000 -50.232 -50.695 -0.464 H(0) 3.009e-010 H2 1.505e-010 1.505e-010 -9.823 -9.822 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.735 -72.735 0.000 S(-2) 2.505e-009 HS- 2.399e-009 2.298e-009 -8.620 -8.639 -0.019 H2S 1.057e-010 1.057e-010 -9.976 -9.976 0.000 S-2 6.249e-014 5.278e-014 -13.204 -13.278 -0.073 Fe(HS)2 6.287e-017 6.289e-017 -16.202 -16.201 0.000 Fe(HS)3- 1.643e-023 1.574e-023 -22.784 -22.803 -0.019 S(6) 6.057e-008 SO4-2 5.668e-008 4.786e-008 -7.247 -7.320 -0.073 CaSO4 3.896e-009 3.897e-009 -8.409 -8.409 0.000 FeSO4 1.137e-013 1.137e-013 -12.944 -12.944 0.000 HSO4- 2.554e-014 2.448e-014 -13.593 -13.611 -0.019 CaHSO4+ 1.253e-016 1.201e-016 -15.902 -15.920 -0.019 FeHSO4+ 4.102e-021 3.931e-021 -20.387 -20.406 -0.019 FeSO4+ 7.970e-030 7.637e-030 -29.099 -29.117 -0.019 Fe(SO4)2- 8.346e-036 7.997e-036 -35.079 -35.097 -0.019 FeHSO4+2 1.276e-037 1.076e-037 -36.894 -36.968 -0.074 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -6.35 -10.71 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -4.41 -7.27 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.23 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O H2(g) -6.67 -9.82 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -8.98 -9.98 -1.00 H2S Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -3.59 -8.23 -4.65 FeS Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O O2(g) -69.84 -72.74 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.07 -12.96 -10.89 FeCO3 Sulfur -8.19 -3.30 4.88 S Reaction step 2. Using solution 1. PURE WATER Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. 1.000e-003 moles of the following reaction have been added: Relative Reactant moles O2 1.00000 NaCl 0.50000 Relative Element moles Cl 0.50000 Na 0.50000 O 2.00000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.999e+000 -9.277e-004 CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 1.418e-004 Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-004 Gypsum -2.02 -6.60 -4.58 0.000e+000 0 0.000e+000 Pyrite -0.00 -18.48 -18.48 1.000e+001 1.000e+001 -2.667e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.859e-004 7.859e-004 Ca 9.277e-004 9.277e-004 Cl 5.000e-004 5.000e-004 Fe 9.939e-009 9.939e-009 Na 5.000e-004 5.000e-004 S 5.333e-004 5.333e-004 ----------------------------Description of solution---------------------------- pH = 8.171 Charge balance pe = -4.287 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 256 Density (g/cm3) = 0.99719 Activity of water = 1.000 Ionic strength = 3.591e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 7.887e-004 Total CO2 (mol/kg) = 7.859e-004 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110122e+002 Total O = 5.551018e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.585e-006 1.484e-006 -5.800 -5.829 -0.029 H+ 7.160e-009 6.745e-009 -8.145 -8.171 -0.026 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 2.240e-012 CH4 2.240e-012 2.242e-012 -11.650 -11.649 0.000 C(4) 7.859e-004 HCO3- 7.565e-004 7.099e-004 -3.121 -3.149 -0.028 CO2 1.076e-005 1.077e-005 -4.968 -4.968 0.000 CaHCO3+ 6.477e-006 6.078e-006 -5.189 -5.216 -0.028 CO3-2 6.364e-006 4.936e-006 -5.196 -5.307 -0.110 CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 NaHCO3 1.865e-007 1.867e-007 -6.729 -6.729 0.000 NaCO3- 4.587e-008 4.298e-008 -7.338 -7.367 -0.028 FeCO3 7.363e-010 7.369e-010 -9.133 -9.133 0.000 FeHCO3+ 4.715e-010 4.418e-010 -9.327 -9.355 -0.028 Ca 9.277e-004 Ca+2 8.657e-004 6.711e-004 -3.063 -3.173 -0.111 CaSO4 4.996e-005 5.000e-005 -4.301 -4.301 0.000 CaHCO3+ 6.477e-006 6.078e-006 -5.189 -5.216 -0.028 CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 CaOH+ 1.762e-008 1.651e-008 -7.754 -7.782 -0.028 CaHSO4+ 2.108e-012 1.976e-012 -11.676 -11.704 -0.028 Cl 5.000e-004 Cl- 5.000e-004 4.682e-004 -3.301 -3.330 -0.029 FeCl+ 4.293e-012 4.023e-012 -11.367 -11.396 -0.028 FeCl+2 5.629e-028 4.339e-028 -27.250 -27.363 -0.113 FeCl2+ 9.686e-031 9.076e-031 -30.014 -30.042 -0.028 FeCl3 4.246e-035 4.250e-035 -34.372 -34.372 0.000 Fe(2) 9.939e-009 Fe+2 8.002e-009 6.223e-009 -8.097 -8.206 -0.109 FeCO3 7.363e-010 7.369e-010 -9.133 -9.133 0.000 FeHCO3+ 4.715e-010 4.418e-010 -9.327 -9.355 -0.028 FeSO4 4.129e-010 4.132e-010 -9.384 -9.384 0.000 FeOH+ 3.114e-010 2.918e-010 -9.507 -9.535 -0.028 FeCl+ 4.293e-012 4.023e-012 -11.367 -11.396 -0.028 FeHSO4+ 1.955e-017 1.832e-017 -16.709 -16.737 -0.028 Fe(HS)2 5.043e-018 5.047e-018 -17.297 -17.297 0.000 Fe(HS)3- 5.596e-025 5.243e-025 -24.252 -24.280 -0.028 Fe(3) 3.303e-014 Fe(OH)3 2.752e-014 2.754e-014 -13.560 -13.560 0.000 Fe(OH)4- 3.974e-015 3.724e-015 -14.401 -14.429 -0.028 Fe(OH)2+ 1.539e-015 1.442e-015 -14.813 -14.841 -0.028 FeOH+2 3.810e-020 2.937e-020 -19.419 -19.532 -0.113 FeSO4+ 1.341e-025 1.256e-025 -24.873 -24.901 -0.028 Fe+3 5.252e-026 3.069e-026 -25.280 -25.513 -0.233 Fe(SO4)2- 1.095e-027 1.026e-027 -26.960 -26.989 -0.028 FeCl+2 5.629e-028 4.339e-028 -27.250 -27.363 -0.113 FeCl2+ 9.686e-031 9.076e-031 -30.014 -30.042 -0.028 FeHSO4+2 2.943e-033 2.269e-033 -32.531 -32.644 -0.113 FeCl3 4.246e-035 4.250e-035 -34.372 -34.372 0.000 Fe2(OH)2+4 6.575e-038 2.322e-038 -37.182 -37.634 -0.452 Fe3(OH)4+5 0.000e+000 0.000e+000 -49.449 -50.155 -0.706 H(0) 2.414e-011 H2 1.207e-011 1.208e-011 -10.918 -10.918 0.000 Na 5.000e-004 Na+ 4.988e-004 4.677e-004 -3.302 -3.330 -0.028 NaSO4- 9.340e-007 8.752e-007 -6.030 -6.058 -0.028 NaHCO3 1.865e-007 1.867e-007 -6.729 -6.729 0.000 NaCO3- 4.587e-008 4.298e-008 -7.338 -7.367 -0.028 NaOH 4.577e-010 4.581e-010 -9.339 -9.339 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -70.545 -70.544 0.000 S(-2) 1.075e-009 HS- 1.019e-009 9.540e-010 -8.992 -9.020 -0.029 H2S 5.621e-011 5.626e-011 -10.250 -10.250 0.000 S-2 2.207e-014 1.708e-014 -13.656 -13.767 -0.111 Fe(HS)2 5.043e-018 5.047e-018 -17.297 -17.297 0.000 Fe(HS)3- 5.596e-025 5.243e-025 -24.252 -24.280 -0.028 S(6) 5.333e-004 SO4-2 4.824e-004 3.734e-004 -3.317 -3.428 -0.111 CaSO4 4.996e-005 5.000e-005 -4.301 -4.301 0.000 NaSO4- 9.340e-007 8.752e-007 -6.030 -6.058 -0.028 FeSO4 4.129e-010 4.132e-010 -9.384 -9.384 0.000 HSO4- 2.613e-010 2.449e-010 -9.583 -9.611 -0.028 CaHSO4+ 2.108e-012 1.976e-012 -11.676 -11.704 -0.028 FeHSO4+ 1.955e-017 1.832e-017 -16.709 -16.737 -0.028 FeSO4+ 1.341e-025 1.256e-025 -24.873 -24.901 -0.028 Fe(SO4)2- 1.095e-027 1.026e-027 -26.960 -26.989 -0.028 FeHSO4+2 2.943e-033 2.269e-033 -32.531 -32.644 -0.113 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.24 -6.60 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -8.79 -11.65 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.14 -9.06 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O H2(g) -7.77 -10.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.25 -10.25 -1.00 H2S Halite -8.24 -6.66 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.41 -9.06 -4.65 FeS Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O O2(g) -67.65 -70.54 -2.89 O2 Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.62 -13.51 -10.89 FeCO3 Sulfur -7.36 -2.48 4.88 S Reaction step 3. Using solution 1. PURE WATER Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. 5.000e-003 moles of the following reaction have been added: Relative Reactant moles O2 1.00000 NaCl 0.50000 Relative Element moles Cl 0.50000 Na 0.50000 O 2.00000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.937e-003 CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 2.395e-003 Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003 Gypsum -1.06 -5.64 -4.58 0.000e+000 0 0.000e+000 Pyrite -0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.424e-004 5.424e-004 Ca 2.937e-003 2.937e-003 Cl 2.500e-003 2.500e-003 Fe 2.124e-008 2.124e-008 Na 2.500e-003 2.500e-003 S 2.667e-003 2.667e-003 ----------------------------Description of solution---------------------------- pH = 7.982 Charge balance pe = -3.970 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 855 Density (g/cm3) = 0.99756 Activity of water = 1.000 Ionic strength = 1.210e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.415e-004 Total CO2 (mol/kg) = 5.424e-004 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110111e+002 Total O = 5.551757e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.077e-006 9.604e-007 -5.968 -6.018 -0.050 H+ 1.149e-008 1.042e-008 -7.940 -7.982 -0.042 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 2.129e-013 CH4 2.129e-013 2.135e-013 -12.672 -12.671 0.001 C(4) 5.424e-004 HCO3- 5.118e-004 4.594e-004 -3.291 -3.338 -0.047 CO2 1.074e-005 1.077e-005 -4.969 -4.968 0.001 CaHCO3+ 1.046e-005 9.392e-006 -4.980 -5.027 -0.047 CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 CO3-2 3.184e-006 2.067e-006 -5.497 -5.685 -0.188 NaHCO3 5.724e-007 5.740e-007 -6.242 -6.241 0.001 NaCO3- 9.566e-008 8.553e-008 -7.019 -7.068 -0.049 FeHCO3+ 5.691e-010 5.088e-010 -9.245 -9.293 -0.049 FeCO3 5.477e-010 5.493e-010 -9.261 -9.260 0.001 Ca 2.937e-003 Ca+2 2.469e-003 1.602e-003 -2.607 -2.795 -0.188 CaSO4 4.520e-004 4.532e-004 -3.345 -3.344 0.001 CaHCO3+ 1.046e-005 9.392e-006 -4.980 -5.027 -0.047 CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 CaOH+ 2.854e-008 2.551e-008 -7.545 -7.593 -0.049 CaHSO4+ 3.095e-011 2.767e-011 -10.509 -10.558 -0.049 Cl 2.500e-003 Cl- 2.500e-003 2.230e-003 -2.602 -2.652 -0.050 FeCl+ 3.814e-011 3.410e-011 -10.419 -10.467 -0.049 FeCl+2 1.194e-026 7.627e-027 -25.923 -26.118 -0.194 FeCl2+ 8.499e-029 7.599e-029 -28.071 -28.119 -0.049 FeCl3 1.690e-032 1.695e-032 -31.772 -31.771 0.001 Fe(2) 2.124e-008 Fe+2 1.693e-008 1.108e-008 -7.771 -7.956 -0.184 FeSO4 2.784e-009 2.792e-009 -8.555 -8.554 0.001 FeHCO3+ 5.691e-010 5.088e-010 -9.245 -9.293 -0.049 FeCO3 5.477e-010 5.493e-010 -9.261 -9.260 0.001 FeOH+ 3.758e-010 3.360e-010 -9.425 -9.474 -0.049 FeCl+ 3.814e-011 3.410e-011 -10.419 -10.467 -0.049 FeHSO4+ 2.139e-016 1.913e-016 -15.670 -15.718 -0.049 Fe(HS)2 2.796e-018 2.804e-018 -17.553 -17.552 0.001 Fe(HS)3- 1.820e-025 1.627e-025 -24.740 -24.789 -0.049 Fe(3) 3.265e-014 Fe(OH)3 2.746e-014 2.754e-014 -13.561 -13.560 0.001 Fe(OH)4- 2.695e-015 2.409e-015 -14.569 -14.618 -0.049 Fe(OH)2+ 2.492e-015 2.228e-015 -14.603 -14.652 -0.049 FeOH+2 1.098e-019 7.014e-020 -18.960 -19.154 -0.194 FeSO4+ 1.968e-024 1.760e-024 -23.706 -23.755 -0.049 Fe+3 2.720e-025 1.132e-025 -24.566 -24.946 -0.381 Fe(SO4)2- 6.105e-026 5.458e-026 -25.214 -25.263 -0.049 FeCl+2 1.194e-026 7.627e-027 -25.923 -26.118 -0.194 FeCl2+ 8.499e-029 7.599e-029 -28.071 -28.119 -0.049 FeHSO4+2 7.686e-032 4.911e-032 -31.114 -31.309 -0.194 FeCl3 1.690e-032 1.695e-032 -31.772 -31.771 0.001 Fe2(OH)2+4 7.941e-037 1.324e-037 -36.100 -36.878 -0.778 Fe3(OH)4+5 0.000e+000 0.000e+000 -47.995 -49.210 -1.216 H(0) 1.338e-011 H2 6.691e-012 6.710e-012 -11.174 -11.173 0.001 Na 2.500e-003 Na+ 2.482e-003 2.222e-003 -2.605 -2.653 -0.048 NaSO4- 1.766e-005 1.579e-005 -4.753 -4.802 -0.049 NaHCO3 5.724e-007 5.740e-007 -6.242 -6.241 0.001 NaCO3- 9.566e-008 8.553e-008 -7.019 -7.068 -0.049 NaOH 1.404e-009 1.408e-009 -8.853 -8.851 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -70.035 -70.034 0.001 S(-2) 6.460e-010 HS- 5.976e-010 5.329e-010 -9.224 -9.273 -0.050 H2S 4.843e-011 4.856e-011 -10.315 -10.314 0.001 S-2 9.562e-015 6.176e-015 -14.019 -14.209 -0.190 Fe(HS)2 2.796e-018 2.804e-018 -17.553 -17.552 0.001 Fe(HS)3- 1.820e-025 1.627e-025 -24.740 -24.789 -0.049 S(6) 2.667e-003 SO4-2 2.197e-003 1.418e-003 -2.658 -2.848 -0.190 CaSO4 4.520e-004 4.532e-004 -3.345 -3.344 0.001 NaSO4- 1.766e-005 1.579e-005 -4.753 -4.802 -0.049 FeSO4 2.784e-009 2.792e-009 -8.555 -8.554 0.001 HSO4- 1.606e-009 1.436e-009 -8.794 -8.843 -0.049 CaHSO4+ 3.095e-011 2.767e-011 -10.509 -10.558 -0.049 FeHSO4+ 2.139e-016 1.913e-016 -15.670 -15.718 -0.049 FeSO4+ 1.968e-024 1.760e-024 -23.706 -23.755 -0.049 Fe(SO4)2- 6.105e-026 5.458e-026 -25.214 -25.263 -0.049 FeHSO4+2 7.686e-032 4.911e-032 -31.114 -31.309 -0.194 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.28 -5.64 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -9.81 -12.67 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.33 -9.25 -3.92 FeS Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O H2(g) -8.02 -11.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.32 -10.31 -1.00 H2S Halite -6.89 -5.30 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.60 -9.25 -4.65 FeS Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O O2(g) -67.14 -70.03 -2.89 O2 Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.75 -13.64 -10.89 FeCO3 Sulfur -7.17 -2.29 4.88 S Reaction step 4. Using solution 1. PURE WATER Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. 1.000e-002 moles of the following reaction have been added: Relative Reactant moles O2 1.00000 NaCl 0.50000 Relative Element moles Cl 0.50000 Na 0.50000 O 2.00000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.559e-003 CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.001e+001 5.105e-003 Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003 Gypsum -0.65 -5.23 -4.58 0.000e+000 0 0.000e+000 Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.540e-004 4.540e-004 Ca 5.560e-003 5.559e-003 Cl 5.000e-003 5.000e-003 Fe 3.429e-008 3.429e-008 Na 5.000e-003 5.000e-003 S 5.333e-003 5.333e-003 ----------------------------Description of solution---------------------------- pH = 7.884 Charge balance pe = -3.817 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1527 Density (g/cm3) = 0.99802 Activity of water = 1.000 Ionic strength = 2.218e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 4.522e-004 Total CO2 (mol/kg) = 4.540e-004 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110098e+002 Total O = 5.552735e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 8.898e-007 7.665e-007 -6.051 -6.115 -0.065 H+ 1.474e-008 1.306e-008 -7.832 -7.884 -0.053 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 C(-4) 7.696e-014 CH4 7.696e-014 7.735e-014 -13.114 -13.112 0.002 C(4) 4.540e-004 HCO3- 4.210e-004 3.666e-004 -3.376 -3.436 -0.060 CaHCO3+ 1.351e-005 1.177e-005 -4.869 -4.929 -0.060 CO2 1.071e-005 1.077e-005 -4.970 -4.968 0.002 CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 CO3-2 2.289e-006 1.317e-006 -5.640 -5.880 -0.240 NaHCO3 8.791e-007 8.836e-007 -6.056 -6.054 0.002 NaCO3- 1.214e-007 1.051e-007 -6.916 -6.978 -0.063 FeHCO3+ 6.487e-010 5.616e-010 -9.188 -9.251 -0.063 FeCO3 4.814e-010 4.839e-010 -9.317 -9.315 0.002 Ca 5.560e-003 Ca+2 4.373e-003 2.515e-003 -2.359 -2.599 -0.240 CaSO4 1.168e-003 1.174e-003 -2.933 -2.930 0.002 CaHCO3+ 1.351e-005 1.177e-005 -4.869 -4.929 -0.060 CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 CaOH+ 3.692e-008 3.196e-008 -7.433 -7.495 -0.063 CaHSO4+ 1.037e-010 8.977e-011 -9.984 -10.047 -0.063 Cl 5.000e-003 Cl- 5.000e-003 4.311e-003 -2.301 -2.365 -0.064 FeCl+ 1.053e-010 9.114e-011 -9.978 -10.040 -0.063 FeCl+2 5.162e-026 2.899e-026 -25.287 -25.538 -0.251 FeCl2+ 6.449e-028 5.583e-028 -27.191 -27.253 -0.063 FeCl3 2.394e-031 2.406e-031 -30.621 -30.619 0.002 Fe(2) 3.429e-008 Fe+2 2.629e-008 1.532e-008 -7.580 -7.815 -0.235 FeSO4 6.337e-009 6.369e-009 -8.198 -8.196 0.002 FeHCO3+ 6.487e-010 5.616e-010 -9.188 -9.251 -0.063 FeCO3 4.814e-010 4.839e-010 -9.317 -9.315 0.002 FeOH+ 4.284e-010 3.708e-010 -9.368 -9.431 -0.063 FeCl+ 1.053e-010 9.114e-011 -9.978 -10.040 -0.063 FeHSO4+ 6.314e-016 5.466e-016 -15.200 -15.262 -0.063 Fe(HS)2 2.164e-018 2.175e-018 -17.665 -17.663 0.002 Fe(HS)3- 1.092e-025 9.454e-026 -24.962 -25.024 -0.063 Fe(3) 3.284e-014 Fe(OH)3 2.739e-014 2.753e-014 -13.562 -13.560 0.002 Fe(OH)2+ 3.224e-015 2.791e-015 -14.492 -14.554 -0.063 Fe(OH)4- 2.221e-015 1.923e-015 -14.653 -14.716 -0.063 FeOH+2 1.960e-019 1.101e-019 -18.708 -18.958 -0.251 FeSO4+ 6.596e-024 5.710e-024 -23.181 -23.243 -0.063 Fe+3 6.635e-025 2.227e-025 -24.178 -24.652 -0.474 Fe(SO4)2- 3.374e-025 2.921e-025 -24.472 -24.534 -0.063 FeCl+2 5.162e-026 2.899e-026 -25.287 -25.538 -0.251 FeCl2+ 6.449e-028 5.583e-028 -27.191 -27.253 -0.063 FeHSO4+2 3.555e-031 1.996e-031 -30.449 -30.700 -0.251 FeCl3 2.394e-031 2.406e-031 -30.621 -30.619 0.002 Fe2(OH)2+4 3.279e-036 3.263e-037 -35.484 -36.486 -1.002 Fe3(OH)4+5 0.000e+000 0.000e+000 -47.155 -48.721 -1.566 H(0) 1.036e-011 H2 5.179e-012 5.205e-012 -11.286 -11.284 0.002 Na 5.000e-003 Na+ 4.941e-003 4.286e-003 -2.306 -2.368 -0.062 NaSO4- 5.802e-005 5.023e-005 -4.236 -4.299 -0.063 NaHCO3 8.791e-007 8.836e-007 -6.056 -6.054 0.002 NaCO3- 1.214e-007 1.051e-007 -6.916 -6.978 -0.063 NaOH 2.157e-009 2.168e-009 -8.666 -8.664 0.002 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -69.815 -69.813 0.002 S(-2) 5.087e-010 HS- 4.634e-010 3.992e-010 -9.334 -9.399 -0.065 H2S 4.533e-011 4.557e-011 -10.344 -10.341 0.002 S-2 6.474e-015 3.693e-015 -14.189 -14.433 -0.244 Fe(HS)2 2.164e-018 2.175e-018 -17.665 -17.663 0.002 Fe(HS)3- 1.092e-025 9.454e-026 -24.962 -25.024 -0.063 S(6) 5.333e-003 SO4-2 4.108e-003 2.338e-003 -2.386 -2.631 -0.245 CaSO4 1.168e-003 1.174e-003 -2.933 -2.930 0.002 NaSO4- 5.802e-005 5.023e-005 -4.236 -4.299 -0.063 FeSO4 6.337e-009 6.369e-009 -8.198 -8.196 0.002 HSO4- 3.429e-009 2.968e-009 -8.465 -8.527 -0.063 CaHSO4+ 1.037e-010 8.977e-011 -9.984 -10.047 -0.063 FeHSO4+ 6.314e-016 5.466e-016 -15.200 -15.262 -0.063 FeSO4+ 6.596e-024 5.710e-024 -23.181 -23.243 -0.063 Fe(SO4)2- 3.374e-025 2.921e-025 -24.472 -24.534 -0.063 FeHSO4+2 3.555e-031 1.996e-031 -30.449 -30.700 -0.251 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.87 -5.23 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.25 -13.11 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.41 -9.33 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -8.13 -11.28 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.34 -10.34 -1.00 H2S Halite -6.32 -4.73 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.68 -9.33 -4.65 FeS Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O O2(g) -66.92 -69.81 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 Sulfur -7.09 -2.21 4.88 S Reaction step 5. Using solution 1. PURE WATER Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. 3.000e-002 moles of the following reaction have been added: Relative Reactant moles O2 1.00000 NaCl 0.50000 Relative Element moles Cl 0.50000 Na 0.50000 O 2.00000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.618e-002 CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.002e+001 1.582e-002 Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 8.000e-003 Gypsum -0.03 -4.61 -4.58 0.000e+000 0 0.000e+000 Pyrite -0.00 -18.48 -18.48 1.000e+001 9.992e+000 -8.000e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.535e-004 3.534e-004 Ca 1.618e-002 1.618e-002 Cl 1.500e-002 1.500e-002 Fe 7.979e-008 7.979e-008 Na 1.500e-002 1.500e-002 S 1.600e-002 1.600e-002 ----------------------------Description of solution---------------------------- pH = 7.730 Charge balance pe = -3.580 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3870 Density (g/cm3) = 0.99989 Activity of water = 0.999 Ionic strength = 5.955e-002 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 3.507e-004 Total CO2 (mol/kg) = 3.535e-004 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.016e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110044e+002 Total O = 5.556710e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 6.713e-007 5.368e-007 -6.173 -6.270 -0.097 H+ 2.200e-008 1.863e-008 -7.658 -7.730 -0.072 H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 C(-4) 1.669e-014 CH4 1.669e-014 1.693e-014 -13.777 -13.771 0.006 C(4) 3.535e-004 HCO3- 3.135e-004 2.568e-004 -3.504 -3.590 -0.087 CaHCO3+ 2.050e-005 1.679e-005 -4.688 -4.775 -0.087 CO2 1.062e-005 1.077e-005 -4.974 -4.968 0.006 CaCO3 5.489e-006 5.565e-006 -5.261 -5.255 0.006 NaHCO3 1.697e-006 1.721e-006 -5.770 -5.764 0.006 CO3-2 1.437e-006 6.464e-007 -5.843 -6.190 -0.347 NaCO3- 1.768e-007 1.434e-007 -6.753 -6.843 -0.091 FeHCO3+ 8.172e-010 6.630e-010 -9.088 -9.178 -0.091 FeCO3 3.949e-010 4.003e-010 -9.404 -9.398 0.006 Ca 1.618e-002 Ca+2 1.135e-002 5.125e-003 -1.945 -2.290 -0.345 CaSO4 4.805e-003 4.871e-003 -2.318 -2.312 0.006 CaHCO3+ 2.050e-005 1.679e-005 -4.688 -4.775 -0.087 CaCO3 5.489e-006 5.565e-006 -5.261 -5.255 0.006 CaOH+ 5.622e-008 4.561e-008 -7.250 -7.341 -0.091 CaHSO4+ 6.553e-010 5.316e-010 -9.184 -9.274 -0.091 Cl 1.500e-002 Cl- 1.500e-002 1.202e-002 -1.824 -1.920 -0.096 FeCl+ 5.281e-010 4.285e-010 -9.277 -9.368 -0.091 FeCl+2 5.429e-025 2.352e-025 -24.265 -24.629 -0.363 FeCl2+ 1.557e-026 1.263e-026 -25.808 -25.899 -0.091 FeCl3 1.498e-029 1.518e-029 -28.825 -28.819 0.006 Fe(2) 7.979e-008 Fe+2 5.594e-008 2.582e-008 -7.252 -7.588 -0.336 FeSO4 2.157e-008 2.187e-008 -7.666 -7.660 0.006 FeHCO3+ 8.172e-010 6.630e-010 -9.088 -9.178 -0.091 FeOH+ 5.397e-010 4.378e-010 -9.268 -9.359 -0.091 FeCl+ 5.281e-010 4.285e-010 -9.277 -9.368 -0.091 FeCO3 3.949e-010 4.003e-010 -9.404 -9.398 0.006 FeHSO4+ 3.301e-015 2.678e-015 -14.481 -14.572 -0.091 Fe(HS)2 1.467e-018 1.487e-018 -17.834 -17.828 0.006 Fe(HS)3- 5.074e-026 4.116e-026 -25.295 -25.385 -0.091 Fe(3) 3.371e-014 Fe(OH)3 2.714e-014 2.752e-014 -13.566 -13.560 0.006 Fe(OH)2+ 4.909e-015 3.983e-015 -14.309 -14.400 -0.091 Fe(OH)4- 1.659e-015 1.346e-015 -14.780 -14.871 -0.091 FeOH+2 5.177e-019 2.243e-019 -18.286 -18.649 -0.363 FeSO4+ 4.171e-023 3.384e-023 -22.380 -22.471 -0.091 Fe(SO4)2- 4.347e-024 3.527e-024 -23.362 -23.453 -0.091 Fe+3 2.894e-024 6.479e-025 -23.539 -24.188 -0.650 FeCl+2 5.429e-025 2.352e-025 -24.265 -24.629 -0.363 FeCl2+ 1.557e-026 1.263e-026 -25.808 -25.899 -0.091 FeCl3 1.498e-029 1.518e-029 -28.825 -28.819 0.006 FeHSO4+2 3.896e-030 1.688e-030 -29.409 -29.773 -0.363 Fe2(OH)2+4 3.843e-035 1.354e-036 -34.415 -35.868 -1.453 Fe3(OH)4+5 0.000e+000 0.000e+000 -45.678 -47.948 -2.270 H(0) 7.021e-012 H2 3.511e-012 3.559e-012 -11.455 -11.449 0.006 Na 1.500e-002 Na+ 1.465e-002 1.192e-002 -1.834 -1.924 -0.090 NaSO4- 3.506e-004 2.845e-004 -3.455 -3.546 -0.091 NaHCO3 1.697e-006 1.721e-006 -5.770 -5.764 0.006 NaCO3- 1.768e-007 1.434e-007 -6.753 -6.843 -0.091 NaOH 4.164e-009 4.222e-009 -8.380 -8.375 0.006 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -69.489 -69.484 0.006 S(-2) 3.587e-010 HS- 3.179e-010 2.542e-010 -9.498 -9.595 -0.097 H2S 4.084e-011 4.141e-011 -10.389 -10.383 0.006 S-2 3.732e-015 1.648e-015 -14.428 -14.783 -0.355 Fe(HS)2 1.467e-018 1.487e-018 -17.834 -17.828 0.006 Fe(HS)3- 5.074e-026 4.116e-026 -25.295 -25.385 -0.091 S(6) 1.600e-002 SO4-2 1.085e-002 4.763e-003 -1.965 -2.322 -0.357 CaSO4 4.805e-003 4.871e-003 -2.318 -2.312 0.006 NaSO4- 3.506e-004 2.845e-004 -3.455 -3.546 -0.091 FeSO4 2.157e-008 2.187e-008 -7.666 -7.660 0.006 HSO4- 1.063e-008 8.628e-009 -7.973 -8.064 -0.091 CaHSO4+ 6.553e-010 5.316e-010 -9.184 -9.274 -0.091 FeHSO4+ 3.301e-015 2.678e-015 -14.481 -14.572 -0.091 FeSO4+ 4.171e-023 3.384e-023 -22.380 -22.471 -0.091 Fe(SO4)2- 4.347e-024 3.527e-024 -23.362 -23.453 -0.091 FeHSO4+2 3.896e-030 1.688e-030 -29.409 -29.773 -0.363 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.25 -4.61 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.91 -13.77 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.54 -9.45 -3.92 FeS Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O H2(g) -8.30 -11.45 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.39 -10.38 -1.00 H2S Halite -5.43 -3.84 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.45 -4.65 FeS Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O O2(g) -66.59 -69.48 -2.89 O2 Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.97 -2.08 4.88 S Reaction step 6. Using solution 1. PURE WATER Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. 5.000e-002 moles of the following reaction have been added: Relative Reactant moles O2 1.00000 NaCl 0.50000 Relative Element moles Cl 0.50000 Na 0.50000 O 2.00000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.684e-002 CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.003e+001 2.649e-002 Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002 Gypsum 0.00 -4.58 -4.58 0.000e+000 9.002e-003 9.002e-003 Pyrite -0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.526e-004 3.524e-004 Ca 1.785e-002 1.784e-002 Cl 2.501e-002 2.500e-002 Fe 8.735e-008 8.732e-008 Na 2.501e-002 2.500e-002 S 1.767e-002 1.766e-002 ----------------------------Description of solution---------------------------- pH = 7.719 Charge balance pe = -3.565 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 5116 Density (g/cm3) = 1.00052 Activity of water = 0.999 Ionic strength = 7.432e-002 Mass of water (kg) = 9.996e-001 Total alkalinity (eq/kg) = 3.499e-004 Total CO2 (mol/kg) = 3.526e-004 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.778e-011 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109631e+002 Total O = 5.555309e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 6.681e-007 5.237e-007 -6.175 -6.281 -0.106 H+ 2.279e-008 1.909e-008 -7.642 -7.719 -0.077 H2O 5.551e+001 9.986e-001 1.744 -0.001 0.000 C(-4) 1.534e-014 CH4 1.534e-014 1.561e-014 -13.814 -13.807 0.007 C(4) 3.526e-004 HCO3- 3.108e-004 2.505e-004 -3.508 -3.601 -0.094 CaHCO3+ 2.134e-005 1.720e-005 -4.671 -4.764 -0.094 CO2 1.058e-005 1.077e-005 -4.975 -4.968 0.007 CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 NaHCO3 2.706e-006 2.752e-006 -5.568 -5.560 0.007 CO3-2 1.458e-006 6.155e-007 -5.836 -6.211 -0.374 NaCO3- 2.804e-007 2.239e-007 -6.552 -6.650 -0.098 FeHCO3+ 8.424e-010 6.727e-010 -9.074 -9.172 -0.098 FeCO3 3.897e-010 3.964e-010 -9.409 -9.402 0.007 Ca 1.785e-002 Ca+2 1.266e-002 5.382e-003 -1.898 -2.269 -0.371 CaSO4 5.162e-003 5.251e-003 -2.287 -2.280 0.007 CaHCO3+ 2.134e-005 1.720e-005 -4.671 -4.764 -0.094 CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 CaOH+ 5.853e-008 4.673e-008 -7.233 -7.330 -0.098 CaHSO4+ 7.355e-010 5.872e-010 -9.133 -9.231 -0.098 Cl 2.501e-002 Cl- 2.501e-002 1.966e-002 -1.602 -1.706 -0.105 FeCl+ 9.125e-010 7.286e-010 -9.040 -9.138 -0.098 FeCl+2 1.019e-024 4.140e-025 -23.992 -24.383 -0.391 FeCl2+ 4.553e-026 3.635e-026 -25.342 -25.439 -0.098 FeCl3 7.025e-029 7.146e-029 -28.153 -28.146 0.007 Fe(2) 8.735e-008 Fe+2 6.170e-008 2.685e-008 -7.210 -7.571 -0.361 FeSO4 2.295e-008 2.335e-008 -7.639 -7.632 0.007 FeCl+ 9.125e-010 7.286e-010 -9.040 -9.138 -0.098 FeHCO3+ 8.424e-010 6.727e-010 -9.074 -9.172 -0.098 FeOH+ 5.563e-010 4.442e-010 -9.255 -9.352 -0.098 FeCO3 3.897e-010 3.964e-010 -9.409 -9.402 0.007 FeHSO4+ 3.669e-015 2.930e-015 -14.435 -14.533 -0.098 Fe(HS)2 1.432e-018 1.457e-018 -17.844 -17.837 0.007 Fe(HS)3- 4.903e-026 3.915e-026 -25.310 -25.407 -0.098 Fe(3) 3.379e-014 Fe(OH)3 2.704e-014 2.750e-014 -13.568 -13.561 0.007 Fe(OH)2+ 5.111e-015 4.081e-015 -14.291 -14.389 -0.098 Fe(OH)4- 1.644e-015 1.312e-015 -14.784 -14.882 -0.098 FeOH+2 5.796e-019 2.356e-019 -18.237 -18.628 -0.391 FeSO4+ 4.683e-023 3.739e-023 -22.329 -22.427 -0.098 Fe(SO4)2- 5.010e-024 4.000e-024 -23.300 -23.398 -0.098 Fe+3 3.432e-024 6.974e-025 -23.464 -24.156 -0.692 FeCl+2 1.019e-024 4.140e-025 -23.992 -24.383 -0.391 FeCl2+ 4.553e-026 3.635e-026 -25.342 -25.439 -0.098 FeCl3 7.025e-029 7.146e-029 -28.153 -28.146 0.007 FeHSO4+2 4.703e-030 1.911e-030 -29.328 -29.719 -0.391 Fe2(OH)2+4 5.473e-035 1.494e-036 -34.262 -35.826 -1.564 Fe3(OH)4+5 0.000e+000 0.000e+000 -45.451 -47.895 -2.444 H(0) 6.856e-012 H2 3.428e-012 3.487e-012 -11.465 -11.458 0.007 Na 2.501e-002 Na+ 2.441e-002 1.954e-002 -1.612 -1.709 -0.097 NaSO4- 5.997e-004 4.788e-004 -3.222 -3.320 -0.098 NaHCO3 2.706e-006 2.752e-006 -5.568 -5.560 0.007 NaCO3- 2.804e-007 2.239e-007 -6.552 -6.650 -0.098 NaOH 6.639e-009 6.753e-009 -8.178 -8.170 0.007 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -69.474 -69.466 0.007 S(-2) 3.552e-010 HS- 3.148e-010 2.467e-010 -9.502 -9.608 -0.106 H2S 4.048e-011 4.118e-011 -10.393 -10.385 0.007 S-2 3.777e-015 1.561e-015 -14.423 -14.807 -0.384 Fe(HS)2 1.432e-018 1.457e-018 -17.844 -17.837 0.007 Fe(HS)3- 4.903e-026 3.915e-026 -25.310 -25.407 -0.098 S(6) 1.767e-002 SO4-2 1.191e-002 4.890e-003 -1.924 -2.311 -0.387 CaSO4 5.162e-003 5.251e-003 -2.287 -2.280 0.007 NaSO4- 5.997e-004 4.788e-004 -3.222 -3.320 -0.098 FeSO4 2.295e-008 2.335e-008 -7.639 -7.632 0.007 HSO4- 1.137e-008 9.075e-009 -7.944 -8.042 -0.098 CaHSO4+ 7.355e-010 5.872e-010 -9.133 -9.231 -0.098 FeHSO4+ 3.669e-015 2.930e-015 -14.435 -14.533 -0.098 FeSO4+ 4.683e-023 3.739e-023 -22.329 -22.427 -0.098 Fe(SO4)2- 5.010e-024 4.000e-024 -23.300 -23.398 -0.098 FeHSO4+2 4.703e-030 1.911e-030 -29.328 -29.719 -0.391 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.22 -4.58 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.95 -13.81 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.54 -9.46 -3.92 FeS Goethite 0.00 -1.00 -1.00 FeOOH Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -8.31 -11.46 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.39 -10.39 -1.00 H2S Halite -5.00 -3.42 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O O2(g) -66.57 -69.47 -2.89 O2 Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ----------- End of run. -----------