Input file: H:\ntc\03\Tuesday\pyrite.ec.pqi
Output file: H:\ntc\03\Tuesday\pyrite.ec.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
20 mmol
EQUILIBRIUM_PHASES 1
O2(g) -0.7
Goethite 0.0 0.0
SAVE solution 2
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.
2.000e-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
Goethite 0.00 12.02 12.02 0.000e+000 1.920e-002 1.920e-002
O2(g) -0.70 82.42 83.12 1.000e+001 9.925e+000-7.522e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Fe 7.971e-004 7.964e-004
S 4.003e-002 4.000e-002
----------------------------Description of solution----------------------------
pH = 1.370 Charge balance
pe = 19.235 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 6.403e-002
Mass of water (kg) = 9.991e-001
Total alkalinity (eq/kg) = -7.927e-002
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.000
Electrical balance (eq) = 7.625e-011
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Total H = 1.109932e+002
Total O = 5.561824e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 5.056e-002 4.266e-002 -1.296 -1.370 -0.074
OH- 2.903e-013 2.343e-013 -12.537 -12.630 -0.093
H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000
Fe(2) 1.709e-011
Fe+2 1.118e-011 4.743e-012 -10.952 -11.324 -0.372
FeSO4 4.367e-012 4.432e-012 -11.360 -11.353 0.006
FeHSO4+ 1.540e-012 1.243e-012 -11.812 -11.906 -0.093
FeOH+ 4.350e-020 3.511e-020 -19.362 -19.455 -0.093
Fe(OH)2 6.891e-030 6.993e-030 -29.162 -29.155 0.006
Fe(OH)3- 7.534e-039 6.081e-039 -38.123 -38.216 -0.093
Fe(HS)2 0.000e+000 0.000e+000 -271.955 -271.948 0.006
Fe(HS)3- 0.000e+000 0.000e+000 -404.605 -404.698 -0.093
Fe(3) 7.971e-004
FeSO4+ 5.560e-004 4.487e-004 -3.255 -3.348 -0.093
FeHSO4+2 1.208e-004 5.126e-005 -3.918 -4.290 -0.372
Fe(SO4)2- 6.392e-005 5.159e-005 -4.194 -4.287 -0.093
Fe+3 5.359e-005 7.789e-006 -4.271 -5.109 -0.838
FeOH+2 2.773e-006 1.177e-006 -5.557 -5.929 -0.372
Fe(OH)2+ 1.130e-008 9.121e-009 -7.947 -8.040 -0.093
Fe2(OH)2+4 1.150e-009 3.728e-011 -8.939 -10.428 -1.489
Fe(OH)3 2.710e-014 2.750e-014 -13.567 -13.561 0.006
Fe3(OH)4+5 1.507e-014 7.105e-017 -13.822 -16.148 -2.327
Fe(OH)4- 7.273e-022 5.870e-022 -21.138 -21.231 -0.093
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.367 -44.361 0.006
O(0) 4.311e-004
O2 2.156e-004 2.188e-004 -3.666 -3.660 0.006
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -129.222 -129.215 0.006
HS- 0.000e+000 0.000e+000 -134.694 -134.787 -0.093
S5-2 0.000e+000 0.000e+000 -142.754 -143.012 -0.258
S4-2 0.000e+000 0.000e+000 -142.965 -143.246 -0.282
S6-2 0.000e+000 0.000e+000 -143.060 -143.298 -0.238
S-2 0.000e+000 0.000e+000 -145.963 -146.335 -0.372
S3-2 0.000e+000 0.000e+000 -146.389 -146.699 -0.310
S2-2 0.000e+000 0.000e+000 -147.610 -147.945 -0.335
Fe(HS)2 0.000e+000 0.000e+000 -271.955 -271.948 0.006
Fe(HS)3- 0.000e+000 0.000e+000 -404.605 -404.698 -0.093
S(6) 4.003e-002
HSO4- 2.700e-002 2.179e-002 -1.569 -1.662 -0.093
SO4-2 1.223e-002 5.255e-003 -1.913 -2.279 -0.367
FeSO4+ 5.560e-004 4.487e-004 -3.255 -3.348 -0.093
FeHSO4+2 1.208e-004 5.126e-005 -3.918 -4.290 -0.372
Fe(SO4)2- 6.392e-005 5.159e-005 -4.194 -4.287 -0.093
FeSO4 4.367e-012 4.432e-012 -11.360 -11.353 0.006
FeHSO4+ 1.540e-012 1.243e-012 -11.812 -11.906 -0.093
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Fe(OH)3(a) -5.89 12.02 17.91 Fe(OH)3
Fe3(OH)8 -30.81 15.45 46.26 Fe3(OH)8
FeS(ppt) -140.83 -178.44 -37.62 FeS
Goethite 0.00 12.02 12.02 FeOOH
Greigite -510.17 -663.98 -153.80 Fe3S4
H2(g) -41.21 -41.21 0.00 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -128.22 -169.86 -41.64 H2S
Hematite 2.01 24.04 22.03 Fe2O3
JarositeH -7.65 26.02 33.67 (H3O)Fe3(SO4)2(OH)6
Mackinawite -140.09 -178.44 -38.35 FeS
Maghemite -8.39 24.04 32.43 Fe2O3
Magnetite -14.32 15.46 29.78 Fe3O4
Melanterite -11.40 -13.61 -2.21 FeSO4:7H2O
O2(g) -0.70 82.42 83.12 O2
Pyrite -221.21 -307.09 -85.88 FeS2
Sulfur -92.84 -128.65 -35.81 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USE solution 2
EQUILIBRIUM_PHASES 2
O2(g) -0.7
Goethite 0.0 0.0
Calcite
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2. Solution after simulation 2.
Using pure phase assemblage 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+001 9.953e+000-4.720e-002
Goethite 0.00 12.02 12.02 0.000e+000 7.964e-004 7.964e-004
O2(g) -0.70 82.42 83.12 1.000e+001 1.000e+001 2.102e-006
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.721e-002 4.720e-002
Ca 4.721e-002 4.720e-002
Fe 4.462e-013 4.460e-013
S 4.001e-002 4.000e-002
----------------------------Description of solution----------------------------
pH = 5.821 Charge balance
pe = 14.784 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 1.091e-001
Mass of water (kg) = 9.997e-001
Total alkalinity (eq/kg) = 1.440e-002
Total CO2 (mol/kg) = 4.721e-002
Temperature (deg C) = 25.000
Electrical balance (eq) = 7.178e-011
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.109924e+002
Total O = 5.575824e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.835e-006 1.508e-006 -5.736 -5.821 -0.085
OH- 8.528e-009 6.623e-009 -8.069 -8.179 -0.110
H2O 5.551e+001 9.980e-001 1.744 -0.001 0.000
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -141.935 -141.924 0.011
C(4) 4.721e-002
CO2 3.281e-002 3.365e-002 -1.484 -1.473 0.011
HCO3- 1.264e-002 9.902e-003 -1.898 -2.004 -0.106
CaHCO3+ 1.750e-003 1.359e-003 -2.757 -2.867 -0.110
CaCO3 5.412e-006 5.550e-006 -5.267 -5.256 0.011
CO3-2 8.179e-007 3.078e-007 -6.087 -6.512 -0.424
FeHCO3+ 7.566e-021 5.876e-021 -20.121 -20.231 -0.110
FeCO3 4.273e-023 4.382e-023 -22.369 -22.358 0.011
Ca 4.721e-002
Ca+2 2.819e-002 1.076e-002 -1.550 -1.968 -0.418
CaSO4 1.727e-002 1.770e-002 -1.763 -1.752 0.011
CaHCO3+ 1.750e-003 1.359e-003 -2.757 -2.867 -0.110
CaCO3 5.412e-006 5.550e-006 -5.267 -5.256 0.011
CaHSO4+ 2.014e-007 1.565e-007 -6.696 -6.806 -0.110
CaOH+ 1.521e-009 1.182e-009 -8.818 -8.928 -0.110
Fe(2) 3.241e-020
Fe+2 1.631e-020 5.934e-021 -19.788 -20.227 -0.439
FeSO4 8.486e-021 8.701e-021 -20.071 -20.060 0.011
FeHCO3+ 7.566e-021 5.876e-021 -20.121 -20.231 -0.110
FeCO3 4.273e-023 4.382e-023 -22.369 -22.358 0.011
FeOH+ 1.599e-024 1.242e-024 -23.796 -23.906 -0.110
FeHSO4+ 1.111e-025 8.628e-026 -24.954 -25.064 -0.110
Fe(OH)2 6.818e-030 6.992e-030 -29.166 -29.155 0.011
Fe(OH)3- 2.213e-034 1.719e-034 -33.655 -33.765 -0.110
Fe(HS)2 0.000e+000 0.000e+000 -289.373 -289.362 0.011
Fe(HS)3- 0.000e+000 0.000e+000 -426.259 -426.368 -0.110
Fe(3) 4.462e-013
Fe(OH)2+ 4.153e-013 3.225e-013 -12.382 -12.491 -0.110
Fe(OH)3 2.681e-014 2.749e-014 -13.572 -13.561 0.011
FeOH+2 4.046e-015 1.472e-015 -14.393 -14.832 -0.439
FeSO4+ 4.012e-017 3.116e-017 -16.397 -16.506 -0.110
Fe(OH)4- 2.136e-017 1.659e-017 -16.670 -16.780 -0.110
Fe(SO4)2- 7.237e-018 5.621e-018 -17.140 -17.250 -0.110
Fe+3 3.352e-018 3.446e-019 -17.475 -18.463 -0.988
FeHSO4+2 3.459e-022 1.259e-022 -21.461 -21.900 -0.439
Fe2(OH)2+4 3.329e-027 5.832e-029 -26.478 -28.234 -1.756
Fe3(OH)4+5 2.182e-036 3.930e-039 -35.661 -38.406 -2.744
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.372 -44.361 0.011
O(0) 4.267e-004
O2 2.133e-004 2.188e-004 -3.671 -3.660 0.011
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -137.934 -137.923 0.011
HS- 0.000e+000 0.000e+000 -138.933 -139.043 -0.110
S5-2 0.000e+000 0.000e+000 -142.524 -142.816 -0.292
S4-2 0.000e+000 0.000e+000 -142.728 -143.050 -0.323
S6-2 0.000e+000 0.000e+000 -142.835 -143.102 -0.267
S-2 0.000e+000 0.000e+000 -145.700 -146.139 -0.439
S3-2 0.000e+000 0.000e+000 -146.143 -146.503 -0.360
S2-2 0.000e+000 0.000e+000 -147.355 -147.749 -0.395
Fe(HS)2 0.000e+000 0.000e+000 -289.373 -289.362 0.011
Fe(HS)3- 0.000e+000 0.000e+000 -426.259 -426.368 -0.110
S(6) 4.001e-002
SO4-2 2.275e-002 8.246e-003 -1.643 -2.084 -0.441
CaSO4 1.727e-002 1.770e-002 -1.763 -1.752 0.011
HSO4- 1.557e-006 1.209e-006 -5.808 -5.917 -0.110
CaHSO4+ 2.014e-007 1.565e-007 -6.696 -6.806 -0.110
FeSO4+ 4.012e-017 3.116e-017 -16.397 -16.506 -0.110
Fe(SO4)2- 7.237e-018 5.621e-018 -17.140 -17.250 -0.110
FeSO4 8.486e-021 8.701e-021 -20.071 -20.060 0.011
FeHSO4+2 3.459e-022 1.259e-022 -21.461 -21.900 -0.439
FeHSO4+ 1.111e-025 8.628e-026 -24.954 -25.064 -0.110
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite 0.31 -4.05 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -139.06 -183.00 -43.93 CH4
CO2(g) -0.01 -18.15 -18.15 CO2
Fe(OH)3(a) -5.89 12.02 17.91 Fe(OH)3
Fe3(OH)8 -30.81 15.45 46.26 Fe3(OH)8
FeS(ppt) -149.53 -187.15 -37.62 FeS
Goethite 0.00 12.02 12.02 FeOOH
Greigite -545.00 -698.81 -153.80 Fe3S4
Gypsum 0.53 -4.05 -4.58 CaSO4:2H2O
H2(g) -41.21 -41.21 0.00 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -136.93 -178.57 -41.64 H2S
Hematite 2.01 24.04 22.03 Fe2O3
JarositeH -25.06 8.61 33.67 (H3O)Fe3(SO4)2(OH)6
Mackinawite -148.80 -187.15 -38.35 FeS
Maghemite -8.39 24.04 32.43 Fe2O3
Magnetite -14.32 15.46 29.78 Fe3O4
Melanterite -20.11 -22.32 -2.21 FeSO4:7H2O
O2(g) -0.70 82.42 83.12 O2
Portlandite -13.13 9.67 22.80 Ca(OH)2
Pyrite -238.62 -324.51 -85.88 FeS2
Siderite -15.85 -26.74 -10.89 FeCO3
Siderite(d)(3) -16.29 -26.74 -10.45 FeCO3
Sulfur -101.55 -137.36 -35.81 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
-----------
End of run.
-----------