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Charlton, Scott R a9d1de8fa2 Updated output files (from windows)
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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
CALCULATE_VALUES
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 (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 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
**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 reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.869e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.933e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.096e-08
Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.802e-04 9.802e-04
Ca 4.933e-04 4.933e-04
Fe 2.048e-08 2.048e-08
S 6.287e-08 6.287e-08
----------------------------Description of solution----------------------------
pH = 8.279 Charge balance
pe = -4.943 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 96
Density (g/cm³) = 0.99711
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89093
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.463e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.866e-04
Total CO2 (mol/kg) = 9.801e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+02
Total O = 5.550867e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.010e-06 1.925e-06 -5.697 -5.716 -0.019 -4.10
H+ 5.475e-09 5.258e-09 -8.262 -8.279 -0.018 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 5.384e-08
CH4 5.384e-08 5.386e-08 -7.269 -7.269 0.000 35.46
C(4) 9.801e-04
HCO3- 9.493e-04 9.102e-04 -3.023 -3.041 -0.018 24.58
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
CO3-2 9.605e-06 8.118e-06 -5.017 -5.091 -0.073 -3.91
CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68
FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0)
FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0)
(CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
Ca 4.933e-04
Ca+2 4.828e-04 4.079e-04 -3.316 -3.389 -0.073 -18.12
CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68
CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019 (0)
CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50
CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0)
Fe(2) 2.048e-08
Fe+2 1.577e-08 1.335e-08 -7.802 -7.875 -0.073 -22.11
FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0)
FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0)
FeOH+ 8.372e-10 8.026e-10 -9.077 -9.096 -0.018 (0)
Fe(OH)2 1.299e-12 1.299e-12 -11.887 -11.886 0.000 (0)
FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97
Fe(OH)3- 9.575e-15 9.179e-15 -14.019 -14.037 -0.018 (0)
Fe(HS)2 6.282e-17 6.285e-17 -16.202 -16.202 0.000 (0)
FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0)
Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0)
Fe(3) 3.369e-14
Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 4.982e-15 4.777e-15 -14.303 -14.321 -0.018 (0)
Fe(OH)2+ 1.172e-15 1.124e-15 -14.931 -14.949 -0.018 (0)
FeOH+2 2.114e-20 1.785e-20 -19.675 -19.748 -0.073 (0)
Fe+3 2.091e-26 1.454e-26 -25.680 -25.837 -0.158 (0)
FeSO4+ 7.987e-30 7.656e-30 -29.098 -29.116 -0.018 (0)
Fe(SO4)2- 8.396e-36 8.045e-36 -35.076 -35.094 -0.019 (0)
FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.967 -0.074 (0)
Fe2(OH)2+4 1.700e-38 8.577e-39 -37.770 -38.067 -0.297 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -50.232 -50.696 -0.464 (0)
H(0) 3.007e-10
H2 1.504e-10 1.504e-10 -9.823 -9.823 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.735 -72.735 0.000 30.40
S(-2) 2.505e-09
HS- 2.400e-09 2.299e-09 -8.620 -8.639 -0.019 20.61
H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 36.27
S-2 6.253e-14 5.280e-14 -13.204 -13.277 -0.073 (0)
Fe(HS)2 6.282e-17 6.285e-17 -16.202 -16.202 0.000 (0)
(H2S)2 5.883e-22 5.885e-22 -21.230 -21.230 0.000 30.09
Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0)
S(6) 6.037e-08
SO4-2 5.688e-08 4.803e-08 -7.245 -7.319 -0.073 15.83
CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50
FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97
HSO4- 2.563e-14 2.455e-14 -13.591 -13.610 -0.019 40.28
CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0)
FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0)
FeSO4+ 7.987e-30 7.656e-30 -29.098 -29.116 -0.018 (0)
Fe(SO4)2- 8.396e-36 8.045e-36 -35.076 -35.094 -0.019 (0)
FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.967 -0.074 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -6.43 -10.71 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -4.47 -7.27 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
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) -6.72 -9.82 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -8.98 -16.92 -7.94 H2S
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -3.59 -8.23 -4.65 FeS
Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O
O2(g) -69.84 -72.73 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.08 -12.97 -10.89 FeCO3
Sulfur -8.19 -3.30 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 reaction 1.
Reaction 1.
1.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.426e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.268e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.01 -6.60 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.842e-04 7.842e-04
Ca 9.268e-04 9.268e-04
Cl 5.000e-04 5.000e-04
Fe 9.968e-09 9.968e-09
Na 5.000e-04 5.000e-04
S 5.333e-04 5.333e-04
----------------------------Description of solution----------------------------
pH = 8.170 Charge balance
pe = -4.286 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 271
Density (g/cm³) = 0.99719
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89164
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.604e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.870e-04
Total CO2 (mol/kg) = 7.842e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110122e+02
Total O = 5.551018e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.600e-06 1.498e-06 -5.796 -5.825 -0.029 -4.08
H+ 7.175e-09 6.758e-09 -8.144 -8.170 -0.026 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.218e-12
CH4 2.218e-12 2.220e-12 -11.654 -11.654 0.000 35.46
C(4) 7.842e-04
HCO3- 7.548e-04 7.082e-04 -3.122 -3.150 -0.028 24.61
CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43
CaHCO3+ 6.484e-06 6.088e-06 -5.188 -5.216 -0.027 9.69
CO3-2 6.342e-06 4.915e-06 -5.198 -5.308 -0.111 -3.82
CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
NaHCO3 2.867e-07 2.872e-07 -6.543 -6.542 0.001 31.73
FeCO3 7.350e-10 7.356e-10 -9.134 -9.133 0.000 (0)
FeHCO3+ 4.717e-10 4.419e-10 -9.326 -9.355 -0.028 (0)
(CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87
Ca 9.268e-04
Ca+2 8.698e-04 6.738e-04 -3.061 -3.171 -0.111 -18.05
CaSO4 4.494e-05 4.498e-05 -4.347 -4.347 0.000 7.50
CaHCO3+ 6.484e-06 6.088e-06 -5.188 -5.216 -0.027 9.69
CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 1.766e-08 1.655e-08 -7.753 -7.781 -0.028 (0)
CaHSO4+ 2.132e-12 1.998e-12 -11.671 -11.699 -0.028 (0)
Cl 5.000e-04
Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10
FeCl+ 4.305e-12 4.033e-12 -11.366 -11.394 -0.028 (0)
HCl 1.086e-12 1.090e-12 -11.964 -11.963 0.002 (0)
FeCl+2 5.641e-28 4.364e-28 -27.249 -27.360 -0.111 (0)
FeCl2+ 9.733e-31 9.128e-31 -30.012 -30.040 -0.028 (0)
FeCl3 4.270e-35 4.274e-35 -34.370 -34.369 0.000 (0)
Fe(2) 9.968e-09
Fe+2 8.029e-09 6.240e-09 -8.095 -8.205 -0.110 -22.04
FeCO3 7.350e-10 7.356e-10 -9.134 -9.133 0.000 (0)
FeHCO3+ 4.717e-10 4.419e-10 -9.326 -9.355 -0.028 (0)
FeSO4 4.161e-10 4.165e-10 -9.381 -9.380 0.000 18.97
FeOH+ 3.113e-10 2.920e-10 -9.507 -9.535 -0.028 (0)
FeCl+ 4.305e-12 4.033e-12 -11.366 -11.394 -0.028 (0)
Fe(OH)2 3.674e-13 3.677e-13 -12.435 -12.434 0.000 (0)
Fe(OH)3- 2.156e-15 2.022e-15 -14.666 -14.694 -0.028 (0)
FeHSO4+ 1.975e-17 1.850e-17 -16.705 -16.733 -0.028 (0)
Fe(HS)2 5.031e-18 5.035e-18 -17.298 -17.298 0.000 (0)
Fe(HS)3- 5.569e-25 5.218e-25 -24.254 -24.283 -0.028 (0)
Fe(3) 3.302e-14
Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 3.961e-15 3.717e-15 -14.402 -14.430 -0.028 (0)
Fe(OH)2+ 1.540e-15 1.445e-15 -14.813 -14.840 -0.028 (0)
FeOH+2 3.812e-20 2.949e-20 -19.419 -19.530 -0.111 (0)
FeSO4+ 1.354e-25 1.270e-25 -24.868 -24.896 -0.028 (0)
Fe+3 5.290e-26 3.086e-26 -25.277 -25.511 -0.234 (0)
Fe(SO4)2- 1.113e-27 1.043e-27 -26.953 -26.982 -0.028 (0)
FeCl+2 5.641e-28 4.364e-28 -27.249 -27.360 -0.111 (0)
FeCl2+ 9.733e-31 9.128e-31 -30.012 -30.040 -0.028 (0)
FeHSO4+2 2.984e-33 2.298e-33 -32.525 -32.639 -0.113 (0)
FeCl3 4.270e-35 4.274e-35 -34.370 -34.369 0.000 (0)
Fe2(OH)2+4 6.646e-38 2.340e-38 -37.177 -37.631 -0.453 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.151 -0.708 (0)
H(0) 2.408e-11
H2 1.204e-11 1.205e-11 -10.919 -10.919 0.000 28.61
Na 5.000e-04
Na+ 4.967e-04 4.656e-04 -3.304 -3.332 -0.028 -1.44
NaSO4- 3.032e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09
NaHCO3 2.867e-07 2.872e-07 -6.543 -6.542 0.001 31.73
NaOH 6.968e-20 6.974e-20 -19.157 -19.157 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.542 -70.542 0.000 30.40
S(-2) 1.073e-09
HS- 1.016e-09 9.516e-10 -8.993 -9.022 -0.029 20.63
H2S 5.618e-11 5.622e-11 -10.250 -10.250 0.000 36.27
S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.111 (0)
Fe(HS)2 5.031e-18 5.035e-18 -17.298 -17.298 0.000 (0)
(H2S)2 1.664e-22 1.666e-22 -21.779 -21.778 0.000 30.09
Fe(HS)3- 5.569e-25 5.218e-25 -24.254 -24.283 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.854e-04 3.754e-04 -3.314 -3.426 -0.112 16.58
CaSO4 4.494e-05 4.498e-05 -4.347 -4.347 0.000 7.50
NaSO4- 3.032e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09
FeSO4 4.161e-10 4.165e-10 -9.381 -9.380 0.000 18.97
HSO4- 2.632e-10 2.466e-10 -9.580 -9.608 -0.028 40.30
CaHSO4+ 2.132e-12 1.998e-12 -11.671 -11.699 -0.028 (0)
FeHSO4+ 1.975e-17 1.850e-17 -16.705 -16.733 -0.028 (0)
FeSO4+ 1.354e-25 1.270e-25 -24.868 -24.896 -0.028 (0)
Fe(SO4)2- 1.113e-27 1.043e-27 -26.953 -26.982 -0.028 (0)
FeHSO4+2 2.984e-33 2.298e-33 -32.525 -32.639 -0.113 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.32 -6.60 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -8.85 -11.65 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
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 -2.01 -6.60 -4.58 CaSO4:2H2O
H2(g) -7.82 -10.92 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.26 -17.19 -7.94 H2S
Halite -8.23 -6.66 1.57 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
Mirabilite -8.85 -10.09 -1.24 Na2SO4:10H2O
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
Thenardite -9.79 -10.09 -0.30 Na2SO4
**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 reaction 1.
Reaction 1.
5.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.397e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.936e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.389e-04 5.389e-04
Ca 2.936e-03 2.936e-03
Cl 2.500e-03 2.500e-03
Fe 2.153e-08 2.153e-08
Na 2.500e-03 2.500e-03
S 2.667e-03 2.667e-03
----------------------------Description of solution----------------------------
pH = 7.979 Charge balance
pe = -3.966 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 913
Density (g/cm³) = 0.99754
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89302
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.219e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.379e-04
Total CO2 (mol/kg) = 5.389e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110111e+02
Total O = 5.551756e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.082e-06 9.640e-07 -5.966 -6.016 -0.050 -4.02
H+ 1.158e-08 1.050e-08 -7.936 -7.979 -0.042 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.095e-13
CH4 2.095e-13 2.101e-13 -12.679 -12.678 0.001 35.46
C(4) 5.389e-04
HCO3- 5.081e-04 4.558e-04 -3.294 -3.341 -0.047 24.66
CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43
CaHCO3+ 1.052e-05 9.457e-06 -4.978 -5.024 -0.046 9.73
CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 3.142e-06 2.037e-06 -5.503 -5.691 -0.188 -3.63
NaHCO3 8.635e-07 8.683e-07 -6.064 -6.061 0.002 31.73
FeHCO3+ 5.721e-10 5.113e-10 -9.243 -9.291 -0.049 (0)
FeCO3 5.464e-10 5.479e-10 -9.263 -9.261 0.001 (0)
(CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87
Ca 2.936e-03
Ca+2 2.511e-03 1.626e-03 -2.600 -2.789 -0.189 -17.90
CaSO4 4.088e-04 4.100e-04 -3.388 -3.387 0.001 7.50
CaHCO3+ 1.052e-05 9.457e-06 -4.978 -5.024 -0.046 9.73
CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.876e-08 2.570e-08 -7.541 -7.590 -0.049 (0)
CaHSO4+ 3.165e-11 2.829e-11 -10.500 -10.548 -0.049 (0)
Cl 2.500e-03
Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15
FeCl+ 3.864e-11 3.453e-11 -10.413 -10.462 -0.049 (0)
HCl 7.970e-12 8.066e-12 -11.099 -11.093 0.005 (0)
FeCl+2 1.209e-26 7.794e-27 -25.918 -26.108 -0.191 (0)
FeCl2+ 8.666e-29 7.765e-29 -28.062 -28.110 -0.048 (0)
FeCl3 1.727e-32 1.732e-32 -31.763 -31.761 0.001 (0)
Fe(2) 2.153e-08
Fe+2 1.717e-08 1.122e-08 -7.765 -7.950 -0.185 -21.90
FeSO4 2.820e-09 2.828e-09 -8.550 -8.549 0.001 18.97
FeHCO3+ 5.721e-10 5.113e-10 -9.243 -9.291 -0.049 (0)
FeCO3 5.464e-10 5.479e-10 -9.263 -9.261 0.001 (0)
FeOH+ 3.770e-10 3.378e-10 -9.424 -9.471 -0.048 (0)
FeCl+ 3.864e-11 3.453e-11 -10.413 -10.462 -0.049 (0)
Fe(OH)2 2.731e-13 2.739e-13 -12.564 -12.562 0.001 (0)
Fe(OH)3- 1.082e-15 9.691e-16 -14.966 -15.014 -0.048 (0)
FeHSO4+ 2.183e-16 1.951e-16 -15.661 -15.710 -0.049 (0)
Fe(HS)2 2.785e-18 2.793e-18 -17.555 -17.554 0.001 (0)
Fe(HS)3- 1.799e-25 1.607e-25 -24.745 -24.794 -0.049 (0)
Fe(3) 3.263e-14
Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0)
Fe(OH)4- 2.666e-15 2.392e-15 -14.574 -14.621 -0.047 (0)
Fe(OH)2+ 2.501e-15 2.244e-15 -14.602 -14.649 -0.047 (0)
FeOH+2 1.104e-19 7.116e-20 -18.957 -19.148 -0.191 (0)
FeSO4+ 2.007e-24 1.799e-24 -23.697 -23.745 -0.048 (0)
Fe+3 2.789e-25 1.157e-25 -24.555 -24.937 -0.382 (0)
Fe(SO4)2- 6.243e-26 5.579e-26 -25.205 -25.253 -0.049 (0)
FeCl+2 1.209e-26 7.794e-27 -25.918 -26.108 -0.191 (0)
FeCl2+ 8.666e-29 7.765e-29 -28.062 -28.110 -0.048 (0)
FeHSO4+2 7.929e-32 5.056e-32 -31.101 -31.296 -0.195 (0)
FeCl3 1.727e-32 1.732e-32 -31.763 -31.761 0.001 (0)
Fe2(OH)2+4 8.242e-37 1.363e-37 -36.084 -36.866 -0.782 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.973 -49.194 -1.221 (0)
H(0) 1.333e-11
H2 6.665e-12 6.684e-12 -11.176 -11.175 0.001 28.61
Na 2.500e-03
Na+ 2.443e-03 2.187e-03 -2.612 -2.660 -0.048 -1.36
NaSO4- 5.624e-05 5.047e-05 -4.250 -4.297 -0.047 -14.46
NaHCO3 8.635e-07 8.683e-07 -6.064 -6.061 0.002 31.73
NaOH 2.103e-19 2.108e-19 -18.677 -18.676 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.031 -70.030 0.001 30.40
S(-2) 6.414e-10
HS- 5.930e-10 5.286e-10 -9.227 -9.277 -0.050 20.68
H2S 4.838e-11 4.851e-11 -10.315 -10.314 0.001 36.27
S-2 9.434e-15 6.082e-15 -14.025 -14.216 -0.191 (0)
Fe(HS)2 2.785e-18 2.793e-18 -17.555 -17.554 0.001 (0)
(H2S)2 1.237e-22 1.240e-22 -21.908 -21.907 0.001 30.09
Fe(HS)3- 1.799e-25 1.607e-25 -24.745 -24.794 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.202e-03 1.418e-03 -2.657 -2.848 -0.191 18.23
CaSO4 4.088e-04 4.100e-04 -3.388 -3.387 0.001 7.50
NaSO4- 5.624e-05 5.047e-05 -4.250 -4.297 -0.047 -14.46
FeSO4 2.820e-09 2.828e-09 -8.550 -8.549 0.001 18.97
HSO4- 1.619e-09 1.447e-09 -8.791 -8.840 -0.049 40.35
CaHSO4+ 3.165e-11 2.829e-11 -10.500 -10.548 -0.049 (0)
FeHSO4+ 2.183e-16 1.951e-16 -15.661 -15.710 -0.049 (0)
FeSO4+ 2.007e-24 1.799e-24 -23.697 -23.745 -0.048 (0)
Fe(SO4)2- 6.243e-26 5.579e-26 -25.205 -25.253 -0.049 (0)
FeHSO4+2 7.929e-32 5.056e-32 -31.101 -31.296 -0.195 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.36 -5.64 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -9.88 -12.68 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
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) -8.07 -11.17 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.32 -17.26 -7.94 H2S
Halite -6.88 -5.31 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.59 -10.80 -2.21 FeSO4:7H2O
Mirabilite -6.93 -8.17 -1.24 Na2SO4:10H2O
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
Thenardite -7.87 -8.17 -0.30 Na2SO4
**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 reaction 1.
Reaction 1.
1.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.107e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.557e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.64 -5.22 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.499e-04 4.499e-04
Ca 5.557e-03 5.557e-03
Cl 5.000e-03 5.000e-03
Fe 3.497e-08 3.497e-08
Na 5.000e-03 5.000e-03
S 5.333e-03 5.333e-03
----------------------------Description of solution----------------------------
pH = 7.879 Charge balance
pe = -3.812 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1657
Density (g/cm³) = 0.99799
Volume (L) = 1.00304
Viscosity (mPa s) = 0.89443
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.237e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.479e-04
Total CO2 (mol/kg) = 4.499e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110098e+02
Total O = 5.552734e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 8.906e-07 7.666e-07 -6.050 -6.115 -0.065 -3.97
H+ 1.491e-08 1.320e-08 -7.827 -7.879 -0.053 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 7.563e-14
CH4 7.563e-14 7.602e-14 -13.121 -13.119 0.002 35.46
C(4) 4.499e-04
HCO3- 4.165e-04 3.625e-04 -3.380 -3.441 -0.060 24.70
CaHCO3+ 1.362e-05 1.189e-05 -4.866 -4.925 -0.059 9.76
CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.001 34.43
CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CO3-2 2.244e-06 1.288e-06 -5.649 -5.890 -0.241 -3.47
NaHCO3 1.306e-06 1.319e-06 -5.884 -5.880 0.004 31.73
FeHCO3+ 6.545e-10 5.662e-10 -9.184 -9.247 -0.063 (0)
FeCO3 4.801e-10 4.826e-10 -9.319 -9.316 0.002 (0)
(CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87
Ca 5.557e-03
Ca+2 4.481e-03 2.571e-03 -2.349 -2.590 -0.241 -17.79
CaSO4 1.057e-03 1.063e-03 -2.976 -2.974 0.002 7.50
CaHCO3+ 1.362e-05 1.189e-05 -4.866 -4.925 -0.059 9.76
CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CaOH+ 3.736e-08 3.232e-08 -7.428 -7.491 -0.063 (0)
CaHSO4+ 1.066e-10 9.220e-11 -9.972 -10.035 -0.063 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.311e-03 -2.301 -2.365 -0.064 18.18
FeCl+ 1.074e-10 9.295e-11 -9.969 -10.032 -0.063 (0)
HCl 1.918e-11 1.960e-11 -10.717 -10.708 0.010 (0)
FeCl+2 5.265e-26 2.995e-26 -25.279 -25.524 -0.245 (0)
FeCl2+ 6.642e-28 5.769e-28 -27.178 -27.239 -0.061 (0)
FeCl3 2.474e-31 2.487e-31 -30.607 -30.604 0.002 (0)
Fe(2) 3.497e-08
Fe+2 2.687e-08 1.562e-08 -7.571 -7.806 -0.236 -21.80
FeSO4 6.423e-09 6.456e-09 -8.192 -8.190 0.002 18.97
FeHCO3+ 6.545e-10 5.662e-10 -9.184 -9.247 -0.063 (0)
FeCO3 4.801e-10 4.826e-10 -9.319 -9.316 0.002 (0)
FeOH+ 4.307e-10 3.741e-10 -9.366 -9.427 -0.061 (0)
FeCl+ 1.074e-10 9.295e-11 -9.969 -10.032 -0.063 (0)
Fe(OH)2 2.399e-13 2.412e-13 -12.620 -12.618 0.002 (0)
Fe(OH)3- 7.814e-16 6.787e-16 -15.107 -15.168 -0.061 (0)
FeHSO4+ 6.475e-16 5.601e-16 -15.189 -15.252 -0.063 (0)
Fe(HS)2 2.155e-18 2.166e-18 -17.667 -17.664 0.002 (0)
Fe(HS)3- 1.075e-25 9.303e-26 -24.968 -25.031 -0.063 (0)
Fe(3) 3.282e-14
Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0)
Fe(OH)2+ 3.242e-15 2.822e-15 -14.489 -14.549 -0.060 (0)
Fe(OH)4- 2.185e-15 1.902e-15 -14.661 -14.721 -0.060 (0)
FeOH+2 1.978e-19 1.125e-19 -18.704 -18.949 -0.245 (0)
FeSO4+ 6.752e-24 5.864e-24 -23.171 -23.232 -0.061 (0)
Fe+3 6.885e-25 2.301e-25 -24.162 -24.638 -0.476 (0)
Fe(SO4)2- 3.447e-25 2.982e-25 -24.463 -24.525 -0.063 (0)
FeCl+2 5.265e-26 2.995e-26 -25.279 -25.524 -0.245 (0)
FeCl2+ 6.642e-28 5.769e-28 -27.178 -27.239 -0.061 (0)
FeHSO4+2 3.700e-31 2.072e-31 -30.432 -30.684 -0.252 (0)
FeCl3 2.474e-31 2.487e-31 -30.607 -30.604 0.002 (0)
Fe2(OH)2+4 3.462e-36 3.407e-37 -35.461 -36.468 -1.007 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.124 -48.697 -1.573 (0)
H(0) 1.031e-11
H2 5.157e-12 5.184e-12 -11.288 -11.285 0.002 28.61
Na 5.000e-03
Na+ 4.817e-03 4.179e-03 -2.317 -2.379 -0.062 -1.31
NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22
NaHCO3 1.306e-06 1.319e-06 -5.884 -5.880 0.004 31.73
NaOH 3.187e-19 3.204e-19 -18.497 -18.494 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.812 -69.810 0.002 30.40
S(-2) 5.035e-10
HS- 4.582e-10 3.945e-10 -9.339 -9.404 -0.065 20.71
H2S 4.528e-11 4.552e-11 -10.344 -10.342 0.002 36.27
S-2 6.345e-15 3.610e-15 -14.198 -14.443 -0.245 (0)
Fe(HS)2 2.155e-18 2.166e-18 -17.667 -17.664 0.002 (0)
(H2S)2 1.086e-22 1.092e-22 -21.964 -21.962 0.002 30.09
Fe(HS)3- 1.075e-25 9.303e-26 -24.968 -25.031 -0.063 (0)
S(6) 5.333e-03
SO4-2 4.095e-03 2.325e-03 -2.388 -2.634 -0.246 19.46
CaSO4 1.057e-03 1.063e-03 -2.976 -2.974 0.002 7.50
NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22
FeSO4 6.423e-09 6.456e-09 -8.192 -8.190 0.002 18.97
HSO4- 3.448e-09 2.983e-09 -8.462 -8.525 -0.063 40.39
CaHSO4+ 1.066e-10 9.220e-11 -9.972 -10.035 -0.063 (0)
FeHSO4+ 6.475e-16 5.601e-16 -15.189 -15.252 -0.063 (0)
FeSO4+ 6.752e-24 5.864e-24 -23.171 -23.232 -0.061 (0)
Fe(SO4)2- 3.447e-25 2.982e-25 -24.463 -24.525 -0.063 (0)
FeHSO4+2 3.700e-31 2.072e-31 -30.432 -30.684 -0.252 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.95 -5.22 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.32 -13.12 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.42 -9.33 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -8.18 -11.29 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.35 -17.28 -7.94 H2S
Halite -6.31 -4.74 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.23 -10.44 -2.21 FeSO4:7H2O
Mirabilite -6.15 -7.39 -1.24 Na2SO4:10H2O
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
Thenardite -7.09 -7.39 -0.30 Na2SO4
**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 reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02
Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.617e-02
Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03
Gypsum -0.03 -4.61 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.486e-04 3.486e-04
Ca 1.617e-02 1.617e-02
Cl 1.500e-02 1.500e-02
Fe 8.225e-08 8.224e-08
Na 1.500e-02 1.500e-02
S 1.600e-02 1.600e-02
----------------------------Description of solution----------------------------
pH = 7.722 Charge balance
pe = -3.572 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 4332
Density (g/cm³) = 0.99980
Volume (L) = 1.00321
Viscosity (mPa s) = 0.89930
Activity of water = 0.999
Ionic strength (mol/kgw) = 6.003e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.455e-04
Total CO2 (mol/kg) = 3.486e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110044e+02
Total O = 5.556709e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.669e-07 5.328e-07 -6.176 -6.273 -0.097 -3.84
H+ 2.242e-08 1.898e-08 -7.649 -7.722 -0.072 0.00
H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07
C(-4) 1.647e-14
CH4 1.647e-14 1.670e-14 -13.783 -13.777 0.006 35.46
C(4) 3.486e-04
HCO3- 3.079e-04 2.519e-04 -3.512 -3.599 -0.087 24.82
CaHCO3+ 2.076e-05 1.710e-05 -4.683 -4.767 -0.084 9.80
CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43
CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 2.425e-06 2.493e-06 -5.615 -5.603 0.012 31.73
CO3-2 1.389e-06 6.226e-07 -5.857 -6.206 -0.348 -3.08
FeHCO3+ 8.313e-10 6.739e-10 -9.080 -9.171 -0.091 (0)
FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0)
(CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87
Ca 1.617e-02
Ca+2 1.181e-02 5.319e-03 -1.928 -2.274 -0.347 -17.57
CaSO4 4.335e-03 4.396e-03 -2.363 -2.357 0.006 7.50
CaHCO3+ 2.076e-05 1.710e-05 -4.683 -4.767 -0.084 9.80
CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.733e-08 4.647e-08 -7.242 -7.333 -0.091 (0)
CaHSO4+ 6.764e-10 5.483e-10 -9.170 -9.261 -0.091 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.203e-02 -1.824 -1.920 -0.096 18.27
FeCl+ 5.482e-10 4.444e-10 -9.261 -9.352 -0.091 (0)
HCl 7.418e-11 7.868e-11 -10.130 -10.104 0.026 (0)
FeCl+2 5.655e-25 2.489e-25 -24.248 -24.604 -0.356 (0)
FeCl2+ 1.643e-26 1.338e-26 -25.784 -25.874 -0.089 (0)
FeCl3 1.588e-29 1.610e-29 -28.799 -28.793 0.006 (0)
Fe(2) 8.225e-08
Fe+2 5.812e-08 2.675e-08 -7.236 -7.573 -0.337 -21.59
FeSO4 2.180e-08 2.210e-08 -7.662 -7.656 0.006 18.97
FeHCO3+ 8.313e-10 6.739e-10 -9.080 -9.171 -0.091 (0)
FeCl+ 5.482e-10 4.444e-10 -9.261 -9.352 -0.091 (0)
FeOH+ 5.467e-10 4.453e-10 -9.262 -9.351 -0.089 (0)
FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0)
Fe(OH)2 1.968e-13 1.995e-13 -12.706 -12.700 0.006 (0)
FeHSO4+ 3.402e-15 2.757e-15 -14.468 -14.559 -0.091 (0)
Fe(OH)3- 4.791e-16 3.902e-16 -15.320 -15.409 -0.089 (0)
Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0)
Fe(HS)3- 4.965e-26 4.025e-26 -25.304 -25.395 -0.091 (0)
Fe(3) 3.371e-14
Fe(OH)3 2.714e-14 2.752e-14 -13.566 -13.560 0.006 (0)
Fe(OH)2+ 4.958e-15 4.057e-15 -14.305 -14.392 -0.087 (0)
Fe(OH)4- 1.614e-15 1.321e-15 -14.792 -14.879 -0.087 (0)
FeOH+2 5.288e-19 2.328e-19 -18.277 -18.633 -0.356 (0)
FeSO4+ 4.284e-23 3.489e-23 -22.368 -22.457 -0.089 (0)
Fe(SO4)2- 4.377e-24 3.548e-24 -23.359 -23.450 -0.091 (0)
Fe+3 3.075e-24 6.848e-25 -23.512 -24.164 -0.652 (0)
FeCl+2 5.655e-25 2.489e-25 -24.248 -24.604 -0.356 (0)
FeCl2+ 1.643e-26 1.338e-26 -25.784 -25.874 -0.089 (0)
FeCl3 1.588e-29 1.610e-29 -28.799 -28.793 0.006 (0)
FeHSO4+2 4.107e-30 1.773e-30 -29.386 -29.751 -0.365 (0)
Fe2(OH)2+4 4.195e-35 1.458e-36 -34.377 -35.836 -1.459 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.628 -47.908 -2.280 (0)
H(0) 6.998e-12
H2 3.499e-12 3.548e-12 -11.456 -11.450 0.006 28.61
Na 1.500e-02
Na+ 1.395e-02 1.136e-02 -1.855 -1.945 -0.089 -1.18
NaSO4- 1.049e-03 8.594e-04 -2.979 -3.066 -0.087 -7.84
NaHCO3 2.425e-06 2.493e-06 -5.615 -5.603 0.012 31.73
NaOH 5.970e-19 6.053e-19 -18.224 -18.218 0.006 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.487 -69.481 0.006 30.40
S(-2) 3.529e-10
HS- 3.121e-10 2.494e-10 -9.506 -9.603 -0.097 20.80
H2S 4.081e-11 4.138e-11 -10.389 -10.383 0.006 36.27
S-2 3.606e-15 1.587e-15 -14.443 -14.799 -0.356 (0)
Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0)
(H2S)2 8.897e-23 9.021e-23 -22.051 -22.045 0.006 30.09
Fe(HS)3- 4.965e-26 4.025e-26 -25.304 -25.395 -0.091 (0)
S(6) 1.600e-02
SO4-2 1.062e-02 4.647e-03 -1.974 -2.333 -0.359 22.36
CaSO4 4.335e-03 4.396e-03 -2.363 -2.357 0.006 7.50
NaSO4- 1.049e-03 8.594e-04 -2.979 -3.066 -0.087 -7.84
FeSO4 2.180e-08 2.210e-08 -7.662 -7.656 0.006 18.97
HSO4- 1.058e-08 8.574e-09 -7.976 -8.067 -0.091 40.47
CaHSO4+ 6.764e-10 5.483e-10 -9.170 -9.261 -0.091 (0)
FeHSO4+ 3.402e-15 2.757e-15 -14.468 -14.559 -0.091 (0)
FeSO4+ 4.284e-23 3.489e-23 -22.368 -22.457 -0.089 (0)
Fe(SO4)2- 4.377e-24 3.548e-24 -23.359 -23.450 -0.091 (0)
FeHSO4+2 4.107e-30 1.773e-30 -29.386 -29.751 -0.365 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.33 -4.61 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.98 -13.78 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
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) -8.35 -11.45 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.39 -17.32 -7.94 H2S
Halite -5.43 -3.86 1.57 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
Mirabilite -4.99 -6.23 -1.24 Na2SO4:10H2O
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
Thenardite -5.92 -6.22 -0.30 Na2SO4
**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 reaction 1.
Reaction 1.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02
Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02
Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
Gypsum 0.00 -4.58 -4.58 0.000e+00 8.971e-03 8.971e-03
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.468e-04 3.467e-04
Ca 1.787e-02 1.787e-02
Cl 2.501e-02 2.500e-02
Fe 9.031e-08 9.027e-08
Na 2.501e-02 2.500e-02
S 1.770e-02 1.770e-02
----------------------------Description of solution----------------------------
pH = 7.709 Charge balance
pe = -3.556 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 5636
Density (g/cm³) = 1.00044
Volume (L) = 1.00301
Viscosity (mPa s) = 0.90053
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.443e-02
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 3.437e-04
Total CO2 (mol/kg) = 3.468e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.188e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109632e+02
Total O = 5.555325e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.608e-07 5.178e-07 -6.180 -6.286 -0.106 -3.80
H+ 2.331e-08 1.952e-08 -7.632 -7.709 -0.077 0.00
H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07
C(-4) 1.539e-14
CH4 1.539e-14 1.566e-14 -13.813 -13.805 0.007 35.46
C(4) 3.468e-04
HCO3- 3.038e-04 2.448e-04 -3.517 -3.611 -0.094 24.86
CaHCO3+ 2.166e-05 1.759e-05 -4.664 -4.755 -0.090 9.82
CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43
CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60
NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73
CO3-2 1.395e-06 5.881e-07 -5.855 -6.231 -0.375 -2.97
FeHCO3+ 8.619e-10 6.879e-10 -9.065 -9.162 -0.098 (0)
FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0)
(CO2)2 2.089e-12 2.125e-12 -11.680 -11.673 0.007 68.87
Ca 1.787e-02
Ca+2 1.326e-02 5.631e-03 -1.877 -2.249 -0.372 -17.52
CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50
CaHCO3+ 2.166e-05 1.759e-05 -4.664 -4.755 -0.090 9.82
CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60
CaOH+ 5.989e-08 4.780e-08 -7.223 -7.321 -0.098 (0)
CaHSO4+ 7.499e-10 5.985e-10 -9.125 -9.223 -0.098 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30
FeCl+ 9.572e-10 7.640e-10 -9.019 -9.117 -0.098 (0)
HCl 1.231e-10 1.325e-10 -9.910 -9.878 0.032 (0)
FeCl+2 1.075e-24 4.438e-25 -23.968 -24.353 -0.384 (0)
FeCl2+ 4.871e-26 3.905e-26 -25.312 -25.408 -0.096 (0)
FeCl3 7.560e-29 7.691e-29 -28.121 -28.114 0.007 (0)
Fe(2) 9.031e-08
Fe+2 6.466e-08 2.810e-08 -7.189 -7.551 -0.362 -21.54
FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97
FeCl+ 9.572e-10 7.640e-10 -9.019 -9.117 -0.098 (0)
FeHCO3+ 8.619e-10 6.879e-10 -9.065 -9.162 -0.098 (0)
FeOH+ 5.671e-10 4.545e-10 -9.246 -9.342 -0.096 (0)
FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0)
Fe(OH)2 1.945e-13 1.979e-13 -12.711 -12.704 0.007 (0)
FeHSO4+ 3.742e-15 2.987e-15 -14.427 -14.525 -0.098 (0)
Fe(OH)3- 4.693e-16 3.761e-16 -15.329 -15.425 -0.096 (0)
Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0)
Fe(HS)3- 4.802e-26 3.832e-26 -25.319 -25.417 -0.098 (0)
Fe(3) 3.381e-14
Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0)
Fe(OH)2+ 5.180e-15 4.174e-15 -14.286 -14.379 -0.094 (0)
Fe(OH)4- 1.592e-15 1.283e-15 -14.798 -14.892 -0.094 (0)
FeOH+2 5.970e-19 2.464e-19 -18.224 -18.608 -0.384 (0)
FeSO4+ 4.754e-23 3.811e-23 -22.323 -22.419 -0.096 (0)
Fe(SO4)2- 4.866e-24 3.884e-24 -23.313 -23.411 -0.098 (0)
Fe+3 3.681e-24 7.460e-25 -23.434 -24.127 -0.693 (0)
FeCl+2 1.075e-24 4.438e-25 -23.968 -24.353 -0.384 (0)
FeCl2+ 4.871e-26 3.905e-26 -25.312 -25.408 -0.096 (0)
FeCl3 7.560e-29 7.691e-29 -28.121 -28.114 0.007 (0)
FeHSO4+2 4.909e-30 1.992e-30 -29.309 -29.701 -0.392 (0)
Fe2(OH)2+4 6.028e-35 1.634e-36 -34.220 -35.787 -1.567 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.398 -47.846 -2.448 (0)
H(0) 6.862e-12
H2 3.431e-12 3.490e-12 -11.465 -11.457 0.007 28.61
Na 2.501e-02
Na+ 2.325e-02 1.865e-02 -1.633 -1.729 -0.096 -1.15
NaSO4- 1.753e-03 1.414e-03 -2.756 -2.849 -0.093 -6.75
NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73
NaOH 9.493e-19 9.657e-19 -18.023 -18.015 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40
S(-2) 3.485e-10
HS- 3.080e-10 2.413e-10 -9.511 -9.617 -0.106 20.83
H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27
S-2 3.618e-15 1.493e-15 -14.442 -14.826 -0.384 (0)
Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0)
(H2S)2 8.789e-23 8.941e-23 -22.056 -22.049 0.007 30.09
Fe(HS)3- 4.802e-26 3.832e-26 -25.319 -25.417 -0.098 (0)
S(6) 1.770e-02
SO4-2 1.136e-02 4.658e-03 -1.944 -2.332 -0.387 23.18
CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50
NaSO4- 1.753e-03 1.414e-03 -2.756 -2.849 -0.093 -6.75
FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97
HSO4- 1.108e-08 8.842e-09 -7.956 -8.053 -0.098 40.50
CaHSO4+ 7.499e-10 5.985e-10 -9.125 -9.223 -0.098 (0)
FeHSO4+ 3.742e-15 2.987e-15 -14.427 -14.525 -0.098 (0)
FeSO4+ 4.754e-23 3.811e-23 -22.323 -22.419 -0.096 (0)
Fe(SO4)2- 4.866e-24 3.884e-24 -23.313 -23.411 -0.098 (0)
FeHSO4+2 4.909e-30 1.992e-30 -29.309 -29.701 -0.392 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.30 -4.58 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -11.00 -13.81 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
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) -8.36 -11.46 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.39 -17.33 -7.94 H2S
Halite -5.00 -3.43 1.57 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
Mirabilite -4.56 -5.80 -1.24 Na2SO4:10H2O
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
Thenardite -5.49 -5.79 -0.30 Na2SO4
**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.
------------------------------------
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