Input file: H:\ntc\03\Tuesday\pyrite.pqi Output file: H:\ntc\03\Tuesday\pyrite.pqo Database file: C:\Program Files\USGS\Phreeqc Interactive 2.6\wateq4f.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. ------------------------------------ DATABASE C:\Program Files\USGS\Phreeqc Interactive 2.6\wateq4f.dat SOLUTION 1 END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 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) = 25.000 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 KT H2(g) -22.00 -22.00 0.00 H2 H2O(g) -1.51 0.00 1.51 H2O O2(g) -39.12 44.00 83.12 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ USE solution 1 REACTION 1 Pyrite 1 10 mmol EQUILIBRIUM_PHASES 1 O2(g) -0.7 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 1.000e-002 moles of the following reaction have been added: Relative Reactant moles Pyrite 1.00 Relative Element moles Fe 1.00 S 2.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.70 82.42 83.12 1.000e+001 9.962e+000-3.772e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles Fe 1.000e-002 1.000e-002 S 2.000e-002 2.000e-002 ----------------------------Description of solution---------------------------- pH = 2.197 Charge balance pe = 18.408 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.838e-002 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = -3.000e-002 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.071e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+002 Total O = 5.558165e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 7.241e-003 6.347e-003 -2.140 -2.197 -0.057 OH- 1.848e-012 1.577e-012 -11.733 -11.802 -0.069 H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 Fe(2) 1.700e-009 Fe+2 1.223e-009 6.471e-010 -8.913 -9.189 -0.276 FeSO4 4.550e-010 4.580e-010 -9.342 -9.339 0.003 FeHSO4+ 2.240e-011 1.911e-011 -10.650 -10.719 -0.069 FeOH+ 3.778e-017 3.223e-017 -16.423 -16.492 -0.069 Fe(OH)2 4.292e-026 4.320e-026 -25.367 -25.365 0.003 Fe(OH)3- 2.964e-034 2.528e-034 -33.528 -33.597 -0.069 Fe(HS)2 0.000e+000 0.000e+000 -271.712 -271.710 0.003 Fe(HS)3- 0.000e+000 0.000e+000 -405.339 -405.408 -0.069 Fe(3) 1.000e-002 FeSO4+ 8.083e-003 6.894e-003 -2.092 -2.162 -0.069 Fe(SO4)2- 7.038e-004 6.003e-004 -3.153 -3.222 -0.069 Fe+3 6.613e-004 1.580e-004 -3.180 -3.801 -0.622 FeOH+2 3.035e-004 1.606e-004 -3.518 -3.794 -0.276 FeHSO4+2 2.214e-004 1.172e-004 -3.655 -3.931 -0.276 Fe(OH)2+ 9.822e-006 8.378e-006 -5.008 -5.077 -0.069 Fe2(OH)2+4 8.855e-006 6.946e-007 -5.053 -6.158 -1.105 Fe3(OH)4+5 6.488e-008 1.216e-009 -7.188 -8.915 -1.727 Fe(OH)3 1.689e-010 1.700e-010 -9.772 -9.770 0.003 Fe(OH)4- 2.862e-017 2.441e-017 -16.543 -16.612 -0.069 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.363 -44.360 0.003 O(0) 4.347e-004 O2 2.174e-004 2.188e-004 -3.663 -3.660 0.003 S(-2) 0.000e+000 H2S 0.000e+000 0.000e+000 -130.994 -130.991 0.003 HS- 0.000e+000 0.000e+000 -135.666 -135.735 -0.069 S5-2 0.000e+000 0.000e+000 -142.927 -143.133 -0.206 S4-2 0.000e+000 0.000e+000 -143.146 -143.367 -0.221 S6-2 0.000e+000 0.000e+000 -143.225 -143.419 -0.193 S-2 0.000e+000 0.000e+000 -146.179 -146.456 -0.276 S3-2 0.000e+000 0.000e+000 -146.582 -146.820 -0.238 S2-2 0.000e+000 0.000e+000 -147.813 -148.066 -0.252 Fe(HS)2 0.000e+000 0.000e+000 -271.712 -271.710 0.003 Fe(HS)3- 0.000e+000 0.000e+000 -405.339 -405.408 -0.069 S(6) 2.000e-002 FeSO4+ 8.083e-003 6.894e-003 -2.092 -2.162 -0.069 SO4-2 7.411e-003 3.980e-003 -2.130 -2.400 -0.270 HSO4- 2.879e-003 2.456e-003 -2.541 -2.610 -0.069 Fe(SO4)2- 7.038e-004 6.003e-004 -3.153 -3.222 -0.069 FeHSO4+2 2.214e-004 1.172e-004 -3.655 -3.931 -0.276 FeSO4 4.550e-010 4.580e-010 -9.342 -9.339 0.003 FeHSO4+ 2.240e-011 1.911e-011 -10.650 -10.719 -0.069 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Fe(OH)3(a) -2.10 15.81 17.91 Fe(OH)3 Fe3(OH)8 -19.44 26.83 46.26 Fe3(OH)8 FeS(ppt) -138.81 -176.43 -37.62 FeS Goethite 3.79 15.81 12.02 FeOOH Greigite -505.91 -659.71 -153.80 Fe3S4 H2(g) -41.21 -41.21 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -129.99 -171.64 -41.64 H2S Hematite 9.59 31.62 22.03 Fe2O3 JarositeH 0.17 33.84 33.67 (H3O)Fe3(SO4)2(OH)6 Mackinawite -138.08 -176.43 -38.35 FeS Maghemite -0.80 31.62 32.43 Fe2O3 Magnetite -2.95 26.83 29.78 Fe3O4 Melanterite -9.38 -11.59 -2.21 FeSO4:7H2O O2(g) -0.70 82.42 83.12 O2 Pyrite -220.97 -306.85 -85.88 FeS2 Sulfur -94.61 -130.42 -35.81 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ USE solution 1 REACTION 1 Mackinawite 1 10 mmol EQUILIBRIUM_PHASES 1 O2(g) -0.7 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.000e-002 moles of the following reaction have been added: Relative Reactant moles Mackinawite 1.00 Relative Element moles Fe 1.00 S 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.70 82.42 83.12 1.000e+001 9.977e+000-2.272e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles Fe 1.000e-002 1.000e-002 S 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 3.631 Charge balance pe = 16.974 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.770e-002 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = -1.000e-002 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+002 Total O = 5.555165e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.702e-004 2.338e-004 -3.568 -3.631 -0.063 OH- 5.111e-011 4.280e-011 -10.292 -10.369 -0.077 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Fe(2) 1.181e-008 Fe+2 8.878e-009 4.366e-009 -8.052 -8.360 -0.308 FeSO4 2.928e-009 2.953e-009 -8.533 -8.530 0.004 FeHSO4+ 5.421e-012 4.539e-012 -11.266 -11.343 -0.077 FeOH+ 7.049e-015 5.903e-015 -14.152 -14.229 -0.077 Fe(OH)2 2.129e-022 2.148e-022 -21.672 -21.668 0.004 Fe(OH)3- 4.074e-029 3.412e-029 -28.390 -28.467 -0.077 Fe(HS)2 0.000e+000 0.000e+000 -273.791 -273.787 0.004 Fe(HS)3- 0.000e+000 0.000e+000 -408.862 -408.939 -0.077 Fe(3) 1.000e-002 FeOH+2 2.204e-003 1.084e-003 -2.657 -2.965 -0.308 FeSO4+ 1.956e-003 1.638e-003 -2.709 -2.786 -0.077 Fe(OH)2+ 1.833e-003 1.535e-003 -2.737 -2.814 -0.077 Fe3(OH)4+5 8.558e-004 1.014e-005 -3.068 -4.994 -1.926 Fe2(OH)2+4 5.406e-004 3.163e-005 -3.267 -4.500 -1.233 Fe+3 1.939e-004 3.927e-005 -3.712 -4.406 -0.693 Fe(SO4)2- 1.627e-004 1.363e-004 -3.788 -3.866 -0.077 FeHSO4+2 2.085e-006 1.026e-006 -5.681 -5.989 -0.308 Fe(OH)3 8.379e-007 8.453e-007 -6.077 -6.073 0.004 Fe(OH)4- 3.935e-012 3.296e-012 -11.405 -11.482 -0.077 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.364 -44.360 0.004 O(0) 4.338e-004 O2 2.169e-004 2.188e-004 -3.664 -3.660 0.004 S(-2) 0.000e+000 H2S 0.000e+000 0.000e+000 -133.882 -133.878 0.004 HS- 0.000e+000 0.000e+000 -137.112 -137.189 -0.077 S5-2 0.000e+000 0.000e+000 -142.928 -143.153 -0.224 S4-2 0.000e+000 0.000e+000 -143.145 -143.387 -0.242 S6-2 0.000e+000 0.000e+000 -143.229 -143.439 -0.209 S-2 0.000e+000 0.000e+000 -146.167 -146.476 -0.308 S3-2 0.000e+000 0.000e+000 -146.578 -146.840 -0.262 S2-2 0.000e+000 0.000e+000 -147.806 -148.086 -0.280 Fe(HS)2 0.000e+000 0.000e+000 -273.791 -273.787 0.004 Fe(HS)3- 0.000e+000 0.000e+000 -408.862 -408.939 -0.077 S(6) 1.000e-002 SO4-2 7.614e-003 3.803e-003 -2.118 -2.420 -0.301 FeSO4+ 1.956e-003 1.638e-003 -2.709 -2.786 -0.077 Fe(SO4)2- 1.627e-004 1.363e-004 -3.788 -3.866 -0.077 HSO4- 1.033e-004 8.647e-005 -3.986 -4.063 -0.077 FeHSO4+2 2.085e-006 1.026e-006 -5.681 -5.989 -0.308 FeSO4 2.928e-009 2.953e-009 -8.533 -8.530 0.004 FeHSO4+ 5.421e-012 4.539e-012 -11.266 -11.343 -0.077 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Fe(OH)3(a) 1.60 19.51 17.91 Fe(OH)3 Fe3(OH)8 -8.35 37.92 46.26 Fe3(OH)8 FeS(ppt) -138.00 -175.62 -37.62 FeS Goethite 7.49 19.51 12.02 FeOOH Greigite -506.37 -660.17 -153.80 Fe3S4 H2(g) -41.21 -41.21 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -132.88 -174.52 -41.64 H2S Hematite 16.98 39.01 22.03 Fe2O3 JarositeH 5.49 39.16 33.67 (H3O)Fe3(SO4)2(OH)6 Mackinawite -137.27 -175.62 -38.35 FeS Maghemite 6.59 39.01 32.43 Fe2O3 Magnetite 8.14 37.92 29.78 Fe3O4 Melanterite -8.57 -10.78 -2.21 FeSO4:7H2O O2(g) -0.70 82.42 83.12 O2 Pyrite -223.05 -308.93 -85.88 FeS2 Sulfur -97.50 -133.31 -35.81 S ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ USE solution 1 REACTION 1 Sphalerite 1 10 mmol EQUILIBRIUM_PHASES 1 O2(g) -0.7 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using pure phase assemblage 1. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 4. 1.000e-002 moles of the following reaction have been added: Relative Reactant moles Sphalerite 1.00 Relative Element moles S 1.00 Zn 1.00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.70 82.42 83.12 1.000e+001 9.980e+000-2.022e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles S 1.000e-002 1.000e-002 Zn 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 5.758 Charge balance pe = 14.847 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.716e-002 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) = 25.000 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 Total H = 1.110124e+002 Total O = 5.554665e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.989e-006 1.746e-006 -5.701 -5.758 -0.056 OH- 6.701e-009 5.731e-009 -8.174 -8.242 -0.068 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.363 -44.360 0.003 O(0) 4.348e-004 O2 2.174e-004 2.188e-004 -3.663 -3.660 0.003 S(-2) 0.000e+000 H2S 0.000e+000 0.000e+000 -138.159 -138.156 0.003 HS- 0.000e+000 0.000e+000 -139.272 -139.340 -0.068 S5-2 0.000e+000 0.000e+000 -142.973 -143.177 -0.204 S4-2 0.000e+000 0.000e+000 -143.193 -143.411 -0.218 S6-2 0.000e+000 0.000e+000 -143.272 -143.463 -0.191 S-2 0.000e+000 0.000e+000 -146.228 -146.500 -0.272 S3-2 0.000e+000 0.000e+000 -146.630 -146.864 -0.234 S2-2 0.000e+000 0.000e+000 -147.862 -148.110 -0.248 Zn(HS)2 0.000e+000 0.000e+000 -266.182 -266.180 0.003 Zn(HS)3- 0.000e+000 0.000e+000 -404.292 -404.359 -0.068 S(6) 1.000e-002 SO4-2 6.623e-003 3.595e-003 -2.179 -2.444 -0.265 ZnSO4 3.042e-003 3.061e-003 -2.517 -2.514 0.003 Zn(SO4)2-2 1.672e-004 8.945e-005 -3.777 -4.048 -0.272 HSO4- 7.137e-007 6.104e-007 -6.147 -6.214 -0.068 Zn 1.000e-002 Zn+2 6.788e-003 3.632e-003 -2.168 -2.440 -0.272 ZnSO4 3.042e-003 3.061e-003 -2.517 -2.514 0.003 Zn(SO4)2-2 1.672e-004 8.945e-005 -3.777 -4.048 -0.272 ZnOH+ 2.666e-006 2.280e-006 -5.574 -5.642 -0.068 Zn(OH)2 1.489e-008 1.499e-008 -7.827 -7.824 0.003 Zn(OH)3- 3.173e-014 2.713e-014 -13.499 -13.566 -0.068 Zn(OH)4-2 4.602e-021 2.462e-021 -20.337 -20.609 -0.272 Zn(HS)2 0.000e+000 0.000e+000 -266.182 -266.180 0.003 Zn(HS)3- 0.000e+000 0.000e+000 -404.292 -404.359 -0.068 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Bianchite -3.12 -4.88 -1.76 ZnSO4:6H2O Goslarite -2.93 -4.89 -1.96 ZnSO4:7H2O H2(g) -41.21 -41.21 0.00 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -137.16 -178.80 -41.64 H2S O2(g) -0.70 82.42 83.12 O2 Sphalerite -124.40 -169.72 -45.32 ZnS Sulfur -101.78 -137.59 -35.81 S Wurtzite -126.34 -169.72 -43.38 ZnS Zincite(c) -2.06 9.08 11.14 ZnO Zincosite -7.89 -4.88 3.01 ZnSO4 Zn(OH)2-a -3.37 9.08 12.45 Zn(OH)2 Zn(OH)2-b -2.67 9.08 11.75 Zn(OH)2 Zn(OH)2-c -3.12 9.08 12.20 Zn(OH)2 Zn(OH)2-e -2.42 9.08 11.50 Zn(OH)2 Zn(OH)2-g -2.63 9.08 11.71 Zn(OH)2 Zn2(OH)2SO4 -3.31 4.19 7.50 Zn2(OH)2SO4 Zn3O(SO4)2 -19.71 -0.69 19.02 ZnO:2ZnSO4 Zn4(OH)6SO4 -6.06 22.34 28.40 Zn4(OH)6SO4 ZnMetal -57.89 -32.13 25.76 Zn ZnO(a) -2.23 9.08 11.31 ZnO ZnS(a) -126.97 -169.72 -42.75 ZnS ZnSO4:H2O -4.31 -4.88 -0.57 ZnSO4:H2O ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ ----------- End of run. -----------