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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
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 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 -42.063 -42.063 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.17 -42.06 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using 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 -4.846e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.910e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.071e-08
Gypsum -6.16 -10.70 -4.55 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.121e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.756e-04 9.756e-04
Ca 4.910e-04 4.910e-04
Fe 2.050e-08 2.050e-08
S 6.242e-08 6.242e-08
----------------------------Description of solution----------------------------
pH = 8.279 Charge balance
pe = -4.942 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 96
Density (g/cm³) = 0.99711
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89095
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.463e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.820e-04
Total CO2 (mol/kg) = 9.756e-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 = 5.550866e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.007e-06 1.923e-06 -5.697 -5.716 -0.019 -4.10
H+ 5.481e-09 5.264e-09 -8.261 -8.279 -0.018 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 5.342e-08
CH4 5.342e-08 5.344e-08 -7.272 -7.272 0.000 35.46
C(4) 9.756e-04
HCO3- 9.482e-04 9.091e-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 9.583e-06 8.099e-06 -5.019 -5.092 -0.073 -3.91
CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 9.67
FeCO3 2.595e-09 2.596e-09 -8.586 -8.586 0.000 (0)
FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.915 -0.019 (0)
(CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
Ca 4.910e-04
Ca+2 4.840e-04 4.089e-04 -3.315 -3.388 -0.073 -18.12
CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 9.67
CaOH+ 1.345e-08 1.289e-08 -7.871 -7.890 -0.019 (0)
CaSO4 2.753e-09 2.753e-09 -8.560 -8.560 0.000 7.22
CaHSO4+ 1.268e-16 1.215e-16 -15.897 -15.916 -0.019 (0)
Fe(2) 2.050e-08
Fe+2 1.579e-08 1.336e-08 -7.802 -7.874 -0.073 -22.11
FeCO3 2.595e-09 2.596e-09 -8.586 -8.586 0.000 (0)
FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.915 -0.019 (0)
FeOH+ 8.374e-10 8.027e-10 -9.077 -9.095 -0.018 (0)
Fe(OH)2 1.297e-12 1.298e-12 -11.887 -11.887 0.000 (0)
FeSO4 1.147e-13 1.147e-13 -12.941 -12.940 0.000 30.28
Fe(OH)3- 9.555e-15 9.159e-15 -14.020 -14.038 -0.018 (0)
Fe(HS)2 6.270e-17 6.272e-17 -16.203 -16.203 0.000 (0)
FeHSO4+ 4.143e-21 3.969e-21 -20.383 -20.401 -0.019 (0)
Fe(HS)3- 1.636e-23 1.567e-23 -22.786 -22.805 -0.019 (0)
Fe(3) 3.368e-14
Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 4.976e-15 4.771e-15 -14.303 -14.321 -0.018 (0)
Fe(OH)2+ 1.174e-15 1.125e-15 -14.930 -14.949 -0.018 (0)
FeOH+2 2.119e-20 1.789e-20 -19.674 -19.747 -0.073 (0)
Fe+3 2.098e-26 1.459e-26 -25.678 -25.836 -0.158 (0)
FeSO4+ 8.055e-30 7.722e-30 -29.094 -29.112 -0.018 (0)
Fe(SO4)2- 8.510e-36 8.154e-36 -35.070 -35.089 -0.019 (0)
FeHSO4+2 1.292e-37 1.089e-37 -36.889 -36.963 -0.074 (0)
Fe2(OH)2+4 1.708e-38 8.618e-39 -37.768 -38.065 -0.297 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -50.229 -50.693 -0.464 (0)
H(0) 3.001e-10
H2 1.501e-10 1.501e-10 -9.824 -9.824 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.716 -72.715 0.000 30.40
S(-2) 2.501e-09
HS- 2.396e-09 2.295e-09 -8.621 -8.639 -0.019 20.61
H2S 1.056e-10 1.056e-10 -9.976 -9.976 0.000 36.27
S-2 6.235e-14 5.265e-14 -13.205 -13.279 -0.073 (0)
Fe(HS)2 6.270e-17 6.272e-17 -16.203 -16.203 0.000 (0)
(H2S)2 5.877e-22 5.879e-22 -21.231 -21.231 0.000 30.09
Fe(HS)3- 1.636e-23 1.567e-23 -22.786 -22.805 -0.019 (0)
S(6) 5.992e-08
SO4-2 5.717e-08 4.827e-08 -7.243 -7.316 -0.073 14.55
CaSO4 2.753e-09 2.753e-09 -8.560 -8.560 0.000 7.22
FeSO4 1.147e-13 1.147e-13 -12.941 -12.940 0.000 30.28
HSO4- 2.578e-14 2.470e-14 -13.589 -13.607 -0.019 40.28
CaHSO4+ 1.268e-16 1.215e-16 -15.897 -15.916 -0.019 (0)
FeHSO4+ 4.143e-21 3.969e-21 -20.383 -20.401 -0.019 (0)
FeSO4+ 8.055e-30 7.722e-30 -29.094 -29.112 -0.018 (0)
Fe(SO4)2- 8.510e-36 8.154e-36 -35.070 -35.089 -0.019 (0)
FeHSO4+2 1.292e-37 1.089e-37 -36.889 -36.963 -0.074 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -6.39 -10.70 -4.31 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 -6.16 -10.70 -4.55 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) -69.82 -72.72 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.08 -12.97 -10.89 FeCO3
Sulfur -8.18 -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 1.465e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.228e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.04 -6.58 -4.55 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 7.763e-04 7.763e-04
Ca 9.228e-04 9.228e-04
Cl 5.000e-04 5.000e-04
Fe 1.003e-08 1.003e-08
Na 5.000e-04 5.000e-04
S 5.333e-04 5.333e-04
----------------------------Description of solution----------------------------
pH = 8.168 Charge balance
pe = -4.282 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 272
Density (g/cm³) = 0.99719
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89179
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.639e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.790e-04
Total CO2 (mol/kg) = 7.763e-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 = 5.551016e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.593e-06 1.491e-06 -5.798 -5.827 -0.029 -4.08
H+ 7.210e-09 6.789e-09 -8.142 -8.168 -0.026 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.151e-12
CH4 2.151e-12 2.153e-12 -11.667 -11.667 0.000 35.46
C(4) 7.763e-04
HCO3- 7.515e-04 7.049e-04 -3.124 -3.152 -0.028 24.61
CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43
CO3-2 6.289e-06 4.869e-06 -5.201 -5.313 -0.111 -3.82
CaCO3 5.558e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 1.970e-06 1.849e-06 -5.705 -5.733 -0.027 9.69
NaHCO3 2.861e-07 2.866e-07 -6.544 -6.543 0.001 31.73
FeCO3 7.322e-10 7.328e-10 -9.135 -9.135 0.000 (0)
FeHCO3+ 4.722e-10 4.423e-10 -9.326 -9.354 -0.028 (0)
(CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87
Ca 9.228e-04
Ca+2 8.790e-04 6.802e-04 -3.056 -3.167 -0.111 -18.05
CaSO4 3.629e-05 3.631e-05 -4.440 -4.440 0.000 7.22
CaCO3 5.558e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 1.970e-06 1.849e-06 -5.705 -5.733 -0.027 9.69
CaOH+ 1.775e-08 1.662e-08 -7.751 -7.779 -0.028 (0)
CaHSO4+ 2.205e-12 2.066e-12 -11.656 -11.685 -0.028 (0)
Cl 5.000e-04
Cl- 5.000e-04 4.681e-04 -3.301 -3.330 -0.029 18.10
FeCl+ 4.329e-12 4.054e-12 -11.364 -11.392 -0.028 (0)
HCl 1.091e-12 1.095e-12 -11.962 -11.961 0.002 (0)
FeCl+2 5.726e-28 4.425e-28 -27.242 -27.354 -0.112 (0)
FeCl2+ 9.868e-31 9.252e-31 -30.006 -30.034 -0.028 (0)
FeCl3 4.327e-35 4.331e-35 -34.364 -34.363 0.000 (0)
Fe(2) 1.003e-08
Fe+2 8.083e-09 6.274e-09 -8.092 -8.202 -0.110 -22.04
FeCO3 7.322e-10 7.328e-10 -9.135 -9.135 0.000 (0)
FeHCO3+ 4.722e-10 4.423e-10 -9.326 -9.354 -0.028 (0)
FeSO4 4.266e-10 4.270e-10 -9.370 -9.370 0.000 30.28
FeOH+ 3.117e-10 2.922e-10 -9.506 -9.534 -0.028 (0)
FeCl+ 4.329e-12 4.054e-12 -11.364 -11.392 -0.028 (0)
Fe(OH)2 3.660e-13 3.663e-13 -12.437 -12.436 0.000 (0)
Fe(OH)3- 2.138e-15 2.004e-15 -14.670 -14.698 -0.028 (0)
FeHSO4+ 2.035e-17 1.905e-17 -16.692 -16.720 -0.028 (0)
Fe(HS)2 4.993e-18 4.997e-18 -17.302 -17.301 0.000 (0)
Fe(HS)3- 5.492e-25 5.144e-25 -24.260 -24.289 -0.028 (0)
Fe(3) 3.301e-14
Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 3.944e-15 3.699e-15 -14.404 -14.432 -0.028 (0)
Fe(OH)2+ 1.547e-15 1.452e-15 -14.810 -14.838 -0.028 (0)
FeOH+2 3.852e-20 2.976e-20 -19.414 -19.526 -0.112 (0)
FeSO4+ 1.401e-25 1.313e-25 -24.854 -24.882 -0.028 (0)
Fe+3 5.377e-26 3.130e-26 -25.269 -25.504 -0.235 (0)
Fe(SO4)2- 1.174e-27 1.099e-27 -26.930 -26.959 -0.028 (0)
FeCl+2 5.726e-28 4.425e-28 -27.242 -27.354 -0.112 (0)
FeCl2+ 9.868e-31 9.252e-31 -30.006 -30.034 -0.028 (0)
FeHSO4+2 3.103e-33 2.388e-33 -32.508 -32.622 -0.114 (0)
FeCl3 4.327e-35 4.331e-35 -34.364 -34.363 0.000 (0)
Fe2(OH)2+4 6.803e-38 2.384e-38 -37.167 -37.623 -0.455 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.429 -50.141 -0.711 (0)
H(0) 2.390e-11
H2 1.195e-11 1.196e-11 -10.923 -10.922 0.000 28.61
Na 5.000e-04
Na+ 4.980e-04 4.668e-04 -3.303 -3.331 -0.028 -1.44
NaSO4- 1.675e-06 1.569e-06 -5.776 -5.804 -0.028 16.75
NaHCO3 2.861e-07 2.866e-07 -6.544 -6.543 0.001 31.73
Na2SO4 3.568e-13 3.571e-13 -12.448 -12.447 0.000 47.96
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.518 -70.518 0.000 30.40
S(-2) 1.066e-09
HS- 1.010e-09 9.453e-10 -8.996 -9.024 -0.029 20.63
H2S 5.607e-11 5.612e-11 -10.251 -10.251 0.000 36.27
S-2 2.176e-14 1.682e-14 -13.662 -13.774 -0.112 (0)
Fe(HS)2 4.993e-18 4.997e-18 -17.302 -17.301 0.000 (0)
(H2S)2 1.658e-22 1.659e-22 -21.780 -21.780 0.000 30.09
Fe(HS)3- 5.492e-25 5.144e-25 -24.260 -24.289 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.954e-04 3.827e-04 -3.305 -3.417 -0.112 14.60
CaSO4 3.629e-05 3.631e-05 -4.440 -4.440 0.000 7.22
NaSO4- 1.675e-06 1.569e-06 -5.776 -5.804 -0.028 16.75
FeSO4 4.266e-10 4.270e-10 -9.370 -9.370 0.000 30.28
HSO4- 2.697e-10 2.526e-10 -9.569 -9.598 -0.028 40.30
CaHSO4+ 2.205e-12 2.066e-12 -11.656 -11.685 -0.028 (0)
Na2SO4 3.568e-13 3.571e-13 -12.448 -12.447 0.000 47.96
FeHSO4+ 2.035e-17 1.905e-17 -16.692 -16.720 -0.028 (0)
FeSO4+ 1.401e-25 1.313e-25 -24.854 -24.882 -0.028 (0)
Fe(SO4)2- 1.174e-27 1.099e-27 -26.930 -26.959 -0.028 (0)
FeHSO4+2 3.103e-33 2.388e-33 -32.508 -32.622 -0.114 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.27 -6.58 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -8.87 -11.67 -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 -2.04 -6.58 -4.55 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 -9.41 -11.62 -2.21 FeSO4:7H2O
Mirabilite -9.37 -10.08 -0.71 Na2SO4:10H2O
O2(g) -67.63 -70.52 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.63 -13.52 -10.89 FeCO3
Sulfur -7.36 -2.48 4.88 S
Thenardite -10.73 -10.08 0.65 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 2.403e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.929e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.06 -5.61 -4.55 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 5.264e-04 5.264e-04
Ca 2.929e-03 2.929e-03
Cl 2.500e-03 2.500e-03
Fe 2.201e-08 2.201e-08
Na 2.500e-03 2.500e-03
S 2.667e-03 2.667e-03
----------------------------Description of solution----------------------------
pH = 7.974 Charge balance
pe = -3.958 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 921
Density (g/cm³) = 0.99755
Volume (L) = 1.00299
Viscosity (mPa s) = 0.89313
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.251e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.254e-04
Total CO2 (mol/kg) = 5.264e-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 = 5.551753e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.071e-06 9.533e-07 -5.970 -6.021 -0.051 -4.02
H+ 1.172e-08 1.062e-08 -7.931 -7.974 -0.043 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.967e-13
CH4 1.967e-13 1.973e-13 -12.706 -12.705 0.001 35.46
C(4) 5.264e-04
HCO3- 5.030e-04 4.507e-04 -3.298 -3.346 -0.048 24.66
CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43
CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaHCO3+ 3.220e-06 2.892e-06 -5.492 -5.539 -0.047 9.73
CO3-2 3.087e-06 1.991e-06 -5.510 -5.701 -0.190 -3.62
NaHCO3 8.611e-07 8.661e-07 -6.065 -6.062 0.003 31.73
FeHCO3+ 5.748e-10 5.130e-10 -9.240 -9.290 -0.049 (0)
FeCO3 5.421e-10 5.436e-10 -9.266 -9.265 0.001 (0)
(CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87
Ca 2.929e-03
Ca+2 2.580e-03 1.663e-03 -2.588 -2.779 -0.191 -17.89
CaSO4 3.406e-04 3.411e-04 -3.468 -3.467 0.001 7.22
CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaHCO3+ 3.220e-06 2.892e-06 -5.492 -5.539 -0.047 9.73
CaOH+ 2.913e-08 2.599e-08 -7.536 -7.585 -0.049 (0)
CaHSO4+ 3.400e-11 3.034e-11 -10.469 -10.518 -0.049 (0)
Cl 2.500e-03
Cl- 2.500e-03 2.228e-03 -2.602 -2.652 -0.050 18.15
FeCl+ 3.921e-11 3.500e-11 -10.407 -10.456 -0.049 (0)
HCl 8.047e-12 8.146e-12 -11.094 -11.089 0.005 (0)
FeCl+2 1.255e-26 8.051e-27 -25.901 -26.094 -0.193 (0)
FeCl2+ 8.951e-29 8.011e-29 -28.048 -28.096 -0.048 (0)
FeCl3 1.779e-32 1.785e-32 -31.750 -31.748 0.001 (0)
Fe(2) 2.201e-08
Fe+2 1.750e-08 1.138e-08 -7.757 -7.944 -0.187 -21.90
FeSO4 2.967e-09 2.976e-09 -8.528 -8.526 0.001 30.28
FeHCO3+ 5.748e-10 5.130e-10 -9.240 -9.290 -0.049 (0)
FeCO3 5.421e-10 5.436e-10 -9.266 -9.265 0.001 (0)
FeOH+ 3.787e-10 3.390e-10 -9.422 -9.470 -0.048 (0)
FeCl+ 3.921e-11 3.500e-11 -10.407 -10.456 -0.049 (0)
Fe(OH)2 2.709e-13 2.717e-13 -12.567 -12.566 0.001 (0)
Fe(OH)3- 1.062e-15 9.508e-16 -14.974 -15.022 -0.048 (0)
FeHSO4+ 2.326e-16 2.076e-16 -15.633 -15.683 -0.049 (0)
Fe(HS)2 2.741e-18 2.749e-18 -17.562 -17.561 0.001 (0)
Fe(HS)3- 1.746e-25 1.559e-25 -24.758 -24.807 -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- 2.639e-15 2.365e-15 -14.579 -14.626 -0.048 (0)
Fe(OH)2+ 2.533e-15 2.270e-15 -14.596 -14.644 -0.048 (0)
FeOH+2 1.134e-19 7.278e-20 -18.945 -19.138 -0.193 (0)
FeSO4+ 2.156e-24 1.929e-24 -23.666 -23.715 -0.048 (0)
Fe+3 2.910e-25 1.197e-25 -24.536 -24.922 -0.386 (0)
Fe(SO4)2- 6.953e-26 6.206e-26 -25.158 -25.207 -0.049 (0)
FeCl+2 1.255e-26 8.051e-27 -25.901 -26.094 -0.193 (0)
FeCl2+ 8.951e-29 8.011e-29 -28.048 -28.096 -0.048 (0)
FeHSO4+2 8.644e-32 5.485e-32 -31.063 -31.261 -0.198 (0)
FeCl3 1.779e-32 1.785e-32 -31.750 -31.748 0.001 (0)
Fe2(OH)2+4 8.795e-37 1.426e-37 -36.056 -36.846 -0.790 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.935 -49.170 -1.235 (0)
H(0) 1.312e-11
H2 6.561e-12 6.580e-12 -11.183 -11.182 0.001 28.61
Na 2.500e-03
Na+ 2.467e-03 2.206e-03 -2.608 -2.656 -0.049 -1.36
NaSO4- 3.191e-05 2.849e-05 -4.496 -4.545 -0.049 17.06
NaHCO3 8.611e-07 8.661e-07 -6.065 -6.062 0.003 31.73
Na2SO4 3.057e-11 3.065e-11 -10.515 -10.514 0.001 47.96
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.000 -69.999 0.001 30.40
S(-2) 6.331e-10
HS- 5.849e-10 5.206e-10 -9.233 -9.283 -0.051 20.68
H2S 4.818e-11 4.832e-11 -10.317 -10.316 0.001 36.27
S-2 9.232e-15 5.923e-15 -14.035 -14.227 -0.193 (0)
Fe(HS)2 2.741e-18 2.749e-18 -17.562 -17.561 0.001 (0)
(H2S)2 1.227e-22 1.230e-22 -21.911 -21.910 0.001 30.09
Fe(HS)3- 1.746e-25 1.559e-25 -24.758 -24.807 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.294e-03 1.470e-03 -2.639 -2.833 -0.193 14.71
CaSO4 3.406e-04 3.411e-04 -3.468 -3.467 0.001 7.22
NaSO4- 3.191e-05 2.849e-05 -4.496 -4.545 -0.049 17.06
FeSO4 2.967e-09 2.976e-09 -8.528 -8.526 0.001 30.28
HSO4- 1.700e-09 1.517e-09 -8.770 -8.819 -0.049 40.35
CaHSO4+ 3.400e-11 3.034e-11 -10.469 -10.518 -0.049 (0)
Na2SO4 3.057e-11 3.065e-11 -10.515 -10.514 0.001 47.96
FeHSO4+ 2.326e-16 2.076e-16 -15.633 -15.683 -0.049 (0)
FeSO4+ 2.156e-24 1.929e-24 -23.666 -23.715 -0.048 (0)
Fe(SO4)2- 6.953e-26 6.206e-26 -25.158 -25.207 -0.049 (0)
FeHSO4+2 8.644e-32 5.485e-32 -31.063 -31.261 -0.198 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.30 -5.61 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -9.90 -12.70 -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) -5.34 -9.25 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -1.06 -5.61 -4.55 CaSO4:2H2O
H2(g) -8.08 -11.18 -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 -4.61 -9.25 -4.65 FeS
Melanterite -8.57 -10.78 -2.21 FeSO4:7H2O
Mirabilite -7.44 -8.15 -0.71 Na2SO4:10H2O
O2(g) -67.11 -70.00 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.75 -13.64 -10.89 FeCO3
Sulfur -7.17 -2.28 4.88 S
Thenardite -8.80 -8.15 0.65 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 5.115e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.550e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.64 -5.19 -4.55 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 4.354e-04 4.354e-04
Ca 5.550e-03 5.550e-03
Cl 5.000e-03 5.000e-03
Fe 3.609e-08 3.609e-08
Na 5.000e-03 5.000e-03
S 5.333e-03 5.333e-03
----------------------------Description of solution----------------------------
pH = 7.873 Charge balance
pe = -3.801 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1674
Density (g/cm³) = 0.99801
Volume (L) = 1.00302
Viscosity (mPa s) = 0.89451
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.316e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.333e-04
Total CO2 (mol/kg) = 4.354e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110098e+02
Total O = 5.552730e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 8.802e-07 7.560e-07 -6.055 -6.121 -0.066 -3.97
H+ 1.514e-08 1.338e-08 -7.820 -7.873 -0.054 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 6.972e-14
CH4 6.972e-14 7.010e-14 -13.157 -13.154 0.002 35.46
C(4) 4.354e-04
HCO3- 4.115e-04 3.575e-04 -3.386 -3.447 -0.061 24.71
CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.002 34.43
CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CaHCO3+ 4.183e-06 3.645e-06 -5.379 -5.438 -0.060 9.75
CO3-2 2.199e-06 1.253e-06 -5.658 -5.902 -0.244 -3.46
NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.005 31.73
FeHCO3+ 6.583e-10 5.683e-10 -9.182 -9.245 -0.064 (0)
FeCO3 4.752e-10 4.777e-10 -9.323 -9.321 0.002 (0)
(CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87
Ca 5.550e-03
Ca+2 4.643e-03 2.644e-03 -2.333 -2.578 -0.245 -17.79
CaSO4 8.974e-04 8.996e-04 -3.047 -3.046 0.001 7.22
CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CaHCO3+ 4.183e-06 3.645e-06 -5.379 -5.438 -0.060 9.75
CaOH+ 3.796e-08 3.277e-08 -7.421 -7.485 -0.064 (0)
CaHSO4+ 1.169e-10 1.009e-10 -9.932 -9.996 -0.064 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.302e-03 -2.301 -2.366 -0.065 18.19
FeCl+ 1.094e-10 9.442e-11 -9.961 -10.025 -0.064 (0)
HCl 1.939e-11 1.983e-11 -10.712 -10.703 0.010 (0)
FeCl+2 5.522e-26 3.117e-26 -25.258 -25.506 -0.248 (0)
FeCl2+ 6.910e-28 5.990e-28 -27.161 -27.223 -0.062 (0)
FeCl3 2.563e-31 2.577e-31 -30.591 -30.589 0.002 (0)
Fe(2) 3.609e-08
Fe+2 2.756e-08 1.590e-08 -7.560 -7.799 -0.239 -21.79
FeSO4 6.860e-09 6.897e-09 -8.164 -8.161 0.002 30.28
FeHCO3+ 6.583e-10 5.683e-10 -9.182 -9.245 -0.064 (0)
FeCO3 4.752e-10 4.777e-10 -9.323 -9.321 0.002 (0)
FeOH+ 4.332e-10 3.755e-10 -9.363 -9.425 -0.062 (0)
FeCl+ 1.094e-10 9.442e-11 -9.961 -10.025 -0.064 (0)
Fe(OH)2 2.375e-13 2.387e-13 -12.624 -12.622 0.002 (0)
Fe(OH)3- 7.643e-16 6.625e-16 -15.117 -15.179 -0.062 (0)
FeHSO4+ 7.028e-16 6.067e-16 -15.153 -15.217 -0.064 (0)
Fe(HS)2 2.111e-18 2.122e-18 -17.675 -17.673 0.002 (0)
Fe(HS)3- 1.036e-25 8.944e-26 -24.985 -25.048 -0.064 (0)
Fe(3) 3.284e-14
Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0)
Fe(OH)2+ 3.294e-15 2.861e-15 -14.482 -14.543 -0.061 (0)
Fe(OH)4- 2.159e-15 1.876e-15 -14.666 -14.727 -0.061 (0)
FeOH+2 2.050e-19 1.157e-19 -18.688 -18.937 -0.248 (0)
FeSO4+ 7.403e-24 6.417e-24 -23.131 -23.193 -0.062 (0)
Fe+3 7.275e-25 2.399e-25 -24.138 -24.620 -0.482 (0)
Fe(SO4)2- 3.966e-25 3.424e-25 -24.402 -24.465 -0.064 (0)
FeCl+2 5.522e-26 3.117e-26 -25.258 -25.506 -0.248 (0)
FeCl2+ 6.910e-28 5.990e-28 -27.161 -27.223 -0.062 (0)
FeHSO4+2 4.140e-31 2.300e-31 -30.383 -30.638 -0.255 (0)
FeCl3 2.563e-31 2.577e-31 -30.591 -30.589 0.002 (0)
Fe2(OH)2+4 3.782e-36 3.603e-37 -35.422 -36.443 -1.021 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.071 -48.667 -1.596 (0)
H(0) 1.010e-11
H2 5.052e-12 5.079e-12 -11.296 -11.294 0.002 28.61
Na 5.000e-03
Na+ 4.894e-03 4.237e-03 -2.310 -2.373 -0.063 -1.31
NaSO4- 1.051e-04 9.080e-05 -3.978 -4.042 -0.064 17.30
NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.005 31.73
Na2SO4 1.867e-10 1.876e-10 -9.729 -9.727 0.002 47.96
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.777 -69.774 0.002 30.40
S(-2) 4.956e-10
HS- 4.506e-10 3.870e-10 -9.346 -9.412 -0.066 20.72
H2S 4.505e-11 4.529e-11 -10.346 -10.344 0.002 36.27
S-2 6.188e-15 3.493e-15 -14.208 -14.457 -0.248 (0)
Fe(HS)2 2.111e-18 2.122e-18 -17.675 -17.673 0.002 (0)
(H2S)2 1.075e-22 1.081e-22 -21.969 -21.966 0.002 30.09
Fe(HS)3- 1.036e-25 8.944e-26 -24.985 -25.048 -0.064 (0)
S(6) 5.333e-03
SO4-2 4.331e-03 2.439e-03 -2.363 -2.613 -0.249 14.79
CaSO4 8.974e-04 8.996e-04 -3.047 -3.046 0.001 7.22
NaSO4- 1.051e-04 9.080e-05 -3.978 -4.042 -0.064 17.30
FeSO4 6.860e-09 6.897e-09 -8.164 -8.161 0.002 30.28
HSO4- 3.677e-09 3.174e-09 -8.435 -8.498 -0.064 40.39
Na2SO4 1.867e-10 1.876e-10 -9.729 -9.727 0.002 47.96
CaHSO4+ 1.169e-10 1.009e-10 -9.932 -9.996 -0.064 (0)
FeHSO4+ 7.028e-16 6.067e-16 -15.153 -15.217 -0.064 (0)
FeSO4+ 7.403e-24 6.417e-24 -23.131 -23.193 -0.062 (0)
Fe(SO4)2- 3.966e-25 3.424e-25 -24.402 -24.465 -0.064 (0)
FeHSO4+2 4.140e-31 2.300e-31 -30.383 -30.638 -0.255 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.88 -5.19 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.35 -13.15 -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 -9.34 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.64 -5.19 -4.55 CaSO4:2H2O
H2(g) -8.19 -11.29 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.35 -17.29 -7.94 H2S
Halite -6.31 -4.74 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.69 -9.34 -4.65 FeS
Melanterite -8.20 -10.41 -2.21 FeSO4:7H2O
Mirabilite -6.65 -7.36 -0.71 Na2SO4:10H2O
O2(g) -66.88 -69.77 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.81 -13.70 -10.89 FeCO3
Sulfur -7.08 -2.20 4.88 S
Thenardite -8.01 -7.36 0.65 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 1.583e-02
Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.616e-02
Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03
Gypsum -0.01 -4.56 -4.55 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 3.304e-04 3.304e-04
Ca 1.616e-02 1.616e-02
Cl 1.500e-02 1.500e-02
Fe 8.610e-08 8.609e-08
Na 1.500e-02 1.500e-02
S 1.600e-02 1.600e-02
----------------------------Description of solution----------------------------
pH = 7.715 Charge balance
pe = -3.559 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 4388
Density (g/cm³) = 0.99986
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89941
Activity of water = 0.999
Ionic strength (mol/kgw) = 6.301e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.273e-04
Total CO2 (mol/kg) = 3.304e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110044e+02
Total O = 5.556704e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.592e-07 5.244e-07 -6.181 -6.280 -0.099 -3.83
H+ 2.284e-08 1.928e-08 -7.641 -7.715 -0.073 0.00
H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07
C(-4) 1.474e-14
CH4 1.474e-14 1.496e-14 -13.831 -13.825 0.006 35.46
C(4) 3.304e-04
HCO3- 3.041e-04 2.480e-04 -3.517 -3.606 -0.089 24.83
CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43
CaHCO3+ 6.397e-06 5.252e-06 -5.194 -5.280 -0.086 9.80
CaCO3 5.483e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 2.446e-06 2.518e-06 -5.611 -5.599 0.013 31.73
CO3-2 1.364e-06 6.031e-07 -5.865 -6.220 -0.354 -3.06
FeHCO3+ 8.360e-10 6.753e-10 -9.078 -9.170 -0.093 (0)
FeCO3 3.884e-10 3.940e-10 -9.411 -9.404 0.006 (0)
(CO2)2 2.095e-12 2.125e-12 -11.679 -11.673 0.006 68.87
Ca 1.616e-02
Ca+2 1.235e-02 5.491e-03 -1.908 -2.260 -0.352 -17.56
CaSO4 3.798e-03 3.823e-03 -2.420 -2.418 0.003 7.22
CaHCO3+ 6.397e-06 5.252e-06 -5.194 -5.280 -0.086 9.80
CaCO3 5.483e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.845e-08 4.721e-08 -7.233 -7.326 -0.093 (0)
CaHSO4+ 7.646e-10 6.177e-10 -9.117 -9.209 -0.093 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.199e-02 -1.824 -1.921 -0.097 18.28
FeCl+ 5.578e-10 4.506e-10 -9.254 -9.346 -0.093 (0)
HCl 7.484e-11 7.961e-11 -10.126 -10.099 0.027 (0)
FeCl+2 5.992e-25 2.600e-25 -24.222 -24.585 -0.363 (0)
FeCl2+ 1.715e-26 1.392e-26 -25.766 -25.856 -0.091 (0)
FeCl3 1.644e-29 1.668e-29 -28.784 -28.778 0.006 (0)
Fe(2) 8.610e-08
Fe+2 5.994e-08 2.723e-08 -7.222 -7.565 -0.343 -21.58
FeSO4 2.383e-08 2.417e-08 -7.623 -7.617 0.006 30.28
FeHCO3+ 8.360e-10 6.753e-10 -9.078 -9.170 -0.093 (0)
FeCl+ 5.578e-10 4.506e-10 -9.254 -9.346 -0.093 (0)
FeOH+ 5.498e-10 4.462e-10 -9.260 -9.350 -0.091 (0)
FeCO3 3.884e-10 3.940e-10 -9.411 -9.404 0.006 (0)
Fe(OH)2 1.939e-13 1.968e-13 -12.712 -12.706 0.006 (0)
FeHSO4+ 3.793e-15 3.064e-15 -14.421 -14.514 -0.093 (0)
Fe(OH)3- 4.667e-16 3.788e-16 -15.331 -15.422 -0.091 (0)
Fe(HS)2 1.421e-18 1.442e-18 -17.847 -17.841 0.006 (0)
Fe(HS)3- 4.738e-26 3.827e-26 -25.324 -25.417 -0.093 (0)
Fe(3) 3.377e-14
Fe(OH)3 2.712e-14 2.752e-14 -13.567 -13.560 0.006 (0)
Fe(OH)2+ 5.055e-15 4.122e-15 -14.296 -14.385 -0.089 (0)
Fe(OH)4- 1.594e-15 1.300e-15 -14.797 -14.886 -0.089 (0)
FeOH+2 5.537e-19 2.403e-19 -18.257 -18.619 -0.363 (0)
FeSO4+ 4.843e-23 3.931e-23 -22.315 -22.406 -0.091 (0)
Fe(SO4)2- 5.314e-24 4.293e-24 -23.275 -23.367 -0.093 (0)
Fe+3 3.294e-24 7.182e-25 -23.482 -24.144 -0.661 (0)
FeCl+2 5.992e-25 2.600e-25 -24.222 -24.585 -0.363 (0)
FeCl2+ 1.715e-26 1.392e-26 -25.766 -25.856 -0.091 (0)
FeCl3 1.644e-29 1.668e-29 -28.784 -28.778 0.006 (0)
FeHSO4+2 4.766e-30 2.030e-30 -29.322 -29.693 -0.371 (0)
Fe2(OH)2+4 4.726e-35 1.554e-36 -34.325 -35.809 -1.483 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.556 -47.873 -2.317 (0)
H(0) 6.803e-12
H2 3.401e-12 3.451e-12 -11.468 -11.462 0.006 28.61
Na 1.500e-02
Na+ 1.437e-02 1.166e-02 -1.843 -1.933 -0.091 -1.18
NaSO4- 6.328e-04 5.113e-04 -3.199 -3.291 -0.093 17.91
NaHCO3 2.446e-06 2.518e-06 -5.611 -5.599 0.013 31.73
Na2SO4 2.870e-09 2.907e-09 -8.542 -8.537 0.006 47.96
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.446 -69.439 0.006 30.40
S(-2) 3.469e-10
HS- 3.064e-10 2.437e-10 -9.514 -9.613 -0.099 20.81
H2S 4.050e-11 4.109e-11 -10.393 -10.386 0.006 36.27
S-2 3.519e-15 1.527e-15 -14.454 -14.816 -0.363 (0)
Fe(HS)2 1.421e-18 1.442e-18 -17.847 -17.841 0.006 (0)
(H2S)2 8.769e-23 8.897e-23 -22.057 -22.051 0.006 30.09
Fe(HS)3- 4.738e-26 3.827e-26 -25.324 -25.417 -0.093 (0)
S(6) 1.600e-02
SO4-2 1.157e-02 4.991e-03 -1.937 -2.302 -0.365 15.00
CaSO4 3.798e-03 3.823e-03 -2.420 -2.418 0.003 7.22
NaSO4- 6.328e-04 5.113e-04 -3.199 -3.291 -0.093 17.91
FeSO4 2.383e-08 2.417e-08 -7.623 -7.617 0.006 30.28
HSO4- 1.158e-08 9.357e-09 -7.936 -8.029 -0.093 40.48
Na2SO4 2.870e-09 2.907e-09 -8.542 -8.537 0.006 47.96
CaHSO4+ 7.646e-10 6.177e-10 -9.117 -9.209 -0.093 (0)
FeHSO4+ 3.793e-15 3.064e-15 -14.421 -14.514 -0.093 (0)
FeSO4+ 4.843e-23 3.931e-23 -22.315 -22.406 -0.091 (0)
Fe(SO4)2- 5.314e-24 4.293e-24 -23.275 -23.367 -0.093 (0)
FeHSO4+2 4.766e-30 2.030e-30 -29.322 -29.693 -0.371 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.25 -4.56 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -11.02 -13.83 -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) -5.55 -9.46 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -0.01 -4.56 -4.55 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 -5.42 -3.85 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.82 -9.46 -4.65 FeS
Melanterite -7.66 -9.87 -2.21 FeSO4:7H2O
Mirabilite -5.47 -6.17 -0.71 Na2SO4:10H2O
O2(g) -66.55 -69.44 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.96 -2.07 4.88 S
Thenardite -6.82 -6.17 0.65 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 2.650e-02
Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.683e-02
Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
Gypsum 0.00 -4.55 -4.55 0.000e+00 9.408e-03 9.408e-03
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.312e-04 3.310e-04
Ca 1.743e-02 1.742e-02
Cl 2.501e-02 2.500e-02
Fe 9.233e-08 9.228e-08
Na 2.501e-02 2.500e-02
S 1.727e-02 1.726e-02
----------------------------Description of solution----------------------------
pH = 7.708 Charge balance
pe = -3.549 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 5642
Density (g/cm³) = 1.00044
Volume (L) = 1.00294
Viscosity (mPa s) = 0.90027
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.674e-02
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 3.281e-04
Total CO2 (mol/kg) = 3.312e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.171e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109615e+02
Total O = 5.555060e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.597e-07 5.155e-07 -6.181 -6.288 -0.107 -3.79
H+ 2.345e-08 1.961e-08 -7.630 -7.708 -0.078 0.00
H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07
C(-4) 1.416e-14
CH4 1.416e-14 1.442e-14 -13.849 -13.841 0.008 35.46
C(4) 3.312e-04
HCO3- 3.031e-04 2.437e-04 -3.518 -3.613 -0.095 24.87
CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43
CaHCO3+ 6.592e-06 5.341e-06 -5.181 -5.272 -0.091 9.82
CaCO3 5.466e-06 5.563e-06 -5.262 -5.255 0.008 -14.60
NaHCO3 3.928e-06 4.069e-06 -5.406 -5.390 0.015 31.73
CO3-2 1.395e-06 5.829e-07 -5.855 -6.234 -0.379 -2.95
FeHCO3+ 8.587e-10 6.839e-10 -9.066 -9.165 -0.099 (0)
FeCO3 3.855e-10 3.923e-10 -9.414 -9.406 0.008 (0)
(CO2)2 2.088e-12 2.125e-12 -11.680 -11.673 0.008 68.87
Ca 1.743e-02
Ca+2 1.350e-02 5.681e-03 -1.870 -2.246 -0.376 -17.51
CaSO4 3.923e-03 3.954e-03 -2.406 -2.403 0.003 7.22
CaHCO3+ 6.592e-06 5.341e-06 -5.181 -5.272 -0.091 9.82
CaCO3 5.466e-06 5.563e-06 -5.262 -5.255 0.008 -14.60
CaOH+ 6.030e-08 4.802e-08 -7.220 -7.319 -0.099 (0)
CaHSO4+ 8.159e-10 6.497e-10 -9.088 -9.187 -0.099 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.964e-02 -1.602 -1.707 -0.105 18.30
FeCl+ 9.554e-10 7.609e-10 -9.020 -9.119 -0.099 (0)
HCl 1.231e-10 1.327e-10 -9.910 -9.877 0.033 (0)
FeCl+2 1.097e-24 4.486e-25 -23.960 -24.348 -0.388 (0)
FeCl2+ 4.922e-26 3.936e-26 -25.308 -25.405 -0.097 (0)
FeCl3 7.597e-29 7.732e-29 -28.119 -28.112 0.008 (0)
Fe(2) 9.233e-08
Fe+2 6.510e-08 2.806e-08 -7.186 -7.552 -0.366 -21.53
FeSO4 2.446e-08 2.489e-08 -7.612 -7.604 0.008 30.28
FeCl+ 9.554e-10 7.609e-10 -9.020 -9.119 -0.099 (0)
FeHCO3+ 8.587e-10 6.839e-10 -9.066 -9.165 -0.099 (0)
FeOH+ 5.651e-10 4.519e-10 -9.248 -9.345 -0.097 (0)
FeCO3 3.855e-10 3.923e-10 -9.414 -9.406 0.008 (0)
Fe(OH)2 1.924e-13 1.959e-13 -12.716 -12.708 0.008 (0)
FeHSO4+ 4.029e-15 3.209e-15 -14.395 -14.494 -0.099 (0)
Fe(OH)3- 4.634e-16 3.706e-16 -15.334 -15.431 -0.097 (0)
Fe(HS)2 1.404e-18 1.429e-18 -17.853 -17.845 0.008 (0)
Fe(HS)3- 4.669e-26 3.718e-26 -25.331 -25.430 -0.099 (0)
Fe(3) 3.383e-14
Fe(OH)3 2.702e-14 2.750e-14 -13.568 -13.561 0.008 (0)
Fe(OH)2+ 5.214e-15 4.192e-15 -14.283 -14.378 -0.095 (0)
Fe(OH)4- 1.589e-15 1.277e-15 -14.799 -14.894 -0.095 (0)
FeOH+2 6.081e-19 2.486e-19 -18.216 -18.604 -0.388 (0)
FeSO4+ 5.173e-23 4.136e-23 -22.286 -22.383 -0.097 (0)
Fe(SO4)2- 5.669e-24 4.515e-24 -23.246 -23.345 -0.099 (0)
Fe+3 3.781e-24 7.561e-25 -23.422 -24.121 -0.699 (0)
FeCl+2 1.097e-24 4.486e-25 -23.960 -24.348 -0.388 (0)
FeCl2+ 4.922e-26 3.936e-26 -25.308 -25.405 -0.097 (0)
FeCl3 7.597e-29 7.732e-29 -28.119 -28.112 0.008 (0)
FeHSO4+2 5.401e-30 2.172e-30 -29.268 -29.663 -0.396 (0)
Fe2(OH)2+4 6.359e-35 1.664e-36 -34.197 -35.779 -1.582 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.364 -47.836 -2.472 (0)
H(0) 6.718e-12
H2 3.359e-12 3.419e-12 -11.474 -11.466 0.008 28.61
Na 2.501e-02
Na+ 2.395e-02 1.917e-02 -1.621 -1.717 -0.097 -1.14
NaSO4- 1.055e-03 8.402e-04 -2.977 -3.076 -0.099 18.08
NaHCO3 3.928e-06 4.069e-06 -5.406 -5.390 0.015 31.73
Na2SO4 7.731e-09 7.853e-09 -8.112 -8.105 0.007 47.96
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.439 -69.432 0.008 30.40
S(-2) 3.462e-10
HS- 3.059e-10 2.390e-10 -9.514 -9.622 -0.107 20.83
H2S 4.026e-11 4.098e-11 -10.395 -10.387 0.008 36.27
S-2 3.600e-15 1.472e-15 -14.444 -14.832 -0.388 (0)
Fe(HS)2 1.404e-18 1.429e-18 -17.853 -17.845 0.008 (0)
(H2S)2 8.694e-23 8.849e-23 -22.061 -22.053 0.008 30.09
Fe(HS)3- 4.669e-26 3.718e-26 -25.331 -25.430 -0.099 (0)
S(6) 1.727e-02
SO4-2 1.229e-02 4.989e-03 -1.910 -2.302 -0.391 15.06
CaSO4 3.923e-03 3.954e-03 -2.406 -2.403 0.003 7.22
NaSO4- 1.055e-03 8.402e-04 -2.977 -3.076 -0.099 18.08
FeSO4 2.446e-08 2.489e-08 -7.612 -7.604 0.008 30.28
HSO4- 1.194e-08 9.512e-09 -7.923 -8.022 -0.099 40.50
Na2SO4 7.731e-09 7.853e-09 -8.112 -8.105 0.007 47.96
CaHSO4+ 8.159e-10 6.497e-10 -9.088 -9.187 -0.099 (0)
FeHSO4+ 4.029e-15 3.209e-15 -14.395 -14.494 -0.099 (0)
FeSO4+ 5.173e-23 4.136e-23 -22.286 -22.383 -0.097 (0)
Fe(SO4)2- 5.669e-24 4.515e-24 -23.246 -23.345 -0.099 (0)
FeHSO4+2 5.401e-30 2.172e-30 -29.268 -29.663 -0.396 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.23 -4.55 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -11.04 -13.84 -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) -5.55 -9.47 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O
H2(g) -8.37 -11.47 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.39 -17.33 -7.94 H2S
Halite -4.99 -3.42 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.82 -9.47 -4.65 FeS
Melanterite -7.65 -9.86 -2.21 FeSO4:7H2O
Mirabilite -5.04 -5.74 -0.71 Na2SO4:10H2O
O2(g) -66.54 -69.43 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.90 -13.79 -10.89 FeCO3
Sulfur -6.95 -2.07 4.88 S
Thenardite -6.39 -5.74 0.65 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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