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iphreeqc/phreeqc3-examples/ex5.out
Max Lübke 7cc00e335a Bump Phreecq to version 3.8.2
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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
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 -42.080 -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 -4.846e-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 1.089e-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 -3.140e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.756e-04 9.756e-04
Ca 4.910e-04 4.910e-04
Fe 2.051e-08 2.051e-08
S 6.280e-08 6.280e-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) = 0.89093
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.463e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.820e-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) 5.377e-08
CH4 5.377e-08 5.379e-08 -7.269 -7.269 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 -0.018 122.64
FeCO3 2.597e-09 2.598e-09 -8.585 -8.585 0.000 (0)
FeHCO3+ 1.269e-09 1.216e-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 -0.018 122.64
CaOH+ 1.345e-08 1.289e-08 -7.871 -7.890 -0.019 (0)
CaSO4 3.487e-09 3.488e-09 -8.458 -8.457 0.000 7.50
CaHSO4+ 1.260e-16 1.207e-16 -15.900 -15.918 -0.019 (0)
Fe(2) 2.051e-08
Fe+2 1.581e-08 1.337e-08 -7.801 -7.874 -0.073 -22.11
FeCO3 2.597e-09 2.598e-09 -8.585 -8.585 0.000 (0)
FeHCO3+ 1.269e-09 1.216e-09 -8.897 -8.915 -0.019 (0)
FeOH+ 8.381e-10 8.034e-10 -9.077 -9.095 -0.018 (0)
Fe(OH)2 1.298e-12 1.299e-12 -11.887 -11.886 0.000 (0)
FeSO4 1.141e-13 1.141e-13 -12.943 -12.943 0.000 18.97
Fe(OH)3- 9.563e-15 9.167e-15 -14.019 -14.038 -0.018 (0)
Fe(HS)2 6.281e-17 6.283e-17 -16.202 -16.202 0.000 (0)
FeHSO4+ 4.120e-21 3.948e-21 -20.385 -20.404 -0.019 (0)
Fe(HS)3- 1.639e-23 1.571e-23 -22.785 -22.804 -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+ 8.005e-30 7.674e-30 -29.097 -29.115 -0.018 (0)
Fe(SO4)2- 8.405e-36 8.054e-36 -35.075 -35.094 -0.019 (0)
FeHSO4+2 1.284e-37 1.082e-37 -36.892 -36.966 -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) 3.006e-10
H2 1.503e-10 1.504e-10 -9.823 -9.823 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.734 -72.734 0.000 30.40
S(-2) 2.502e-09
HS- 2.397e-09 2.296e-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 6.237e-14 5.267e-14 -13.205 -13.278 -0.073 (0)
Fe(HS)2 6.281e-17 6.283e-17 -16.202 -16.202 0.000 (0)
(H2S)2 5.882e-22 5.884e-22 -21.230 -21.230 0.000 30.09
Fe(HS)3- 1.639e-23 1.571e-23 -22.785 -22.804 -0.019 (0)
S(6) 6.030e-08
SO4-2 5.681e-08 4.797e-08 -7.246 -7.319 -0.073 15.83
CaSO4 3.487e-09 3.488e-09 -8.458 -8.457 0.000 7.50
FeSO4 1.141e-13 1.141e-13 -12.943 -12.943 0.000 18.97
HSO4- 2.562e-14 2.455e-14 -13.591 -13.610 -0.019 40.28
CaHSO4+ 1.260e-16 1.207e-16 -15.900 -15.918 -0.019 (0)
FeHSO4+ 4.120e-21 3.948e-21 -20.385 -20.404 -0.019 (0)
FeSO4+ 8.005e-30 7.674e-30 -29.097 -29.115 -0.018 (0)
Fe(SO4)2- 8.405e-36 8.054e-36 -35.075 -35.094 -0.019 (0)
FeHSO4+2 1.284e-37 1.082e-37 -36.892 -36.966 -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 1.452e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.242e-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 7.789e-04 7.789e-04
Ca 9.242e-04 9.242e-04
Cl 5.000e-04 5.000e-04
Fe 9.984e-09 9.984e-09
Na 5.000e-04 5.000e-04
S 5.333e-04 5.333e-04
----------------------------Description of solution----------------------------
pH = 8.170 Charge balance
pe = -4.285 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) = 3.605e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.817e-04
Total CO2 (mol/kg) = 7.789e-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 = 5.551017e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.598e-06 1.496e-06 -5.796 -5.825 -0.029 -4.08
H+ 7.182e-09 6.764e-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) 2.213e-12
CH4 2.213e-12 2.215e-12 -11.655 -11.655 0.000 35.46
C(4) 7.789e-04
HCO3- 7.540e-04 7.075e-04 -3.123 -3.150 -0.028 24.61
CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43
CO3-2 6.329e-06 4.905e-06 -5.199 -5.309 -0.111 -3.82
CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 1.962e-06 1.842e-06 -5.707 -5.735 -0.027 122.66
NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73
FeCO3 7.348e-10 7.354e-10 -9.134 -9.133 0.000 (0)
FeHCO3+ 4.720e-10 4.422e-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 9.242e-04
Ca+2 8.716e-04 6.752e-04 -3.060 -3.171 -0.111 -18.05
CaSO4 4.502e-05 4.506e-05 -4.347 -4.346 0.000 7.50
CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 1.962e-06 1.842e-06 -5.707 -5.735 -0.027 122.66
CaOH+ 1.768e-08 1.656e-08 -7.753 -7.781 -0.028 (0)
CaHSO4+ 2.139e-12 2.003e-12 -11.670 -11.698 -0.028 (0)
Cl 5.000e-04
Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10
FeCl+ 4.312e-12 4.040e-12 -11.365 -11.394 -0.028 (0)
HCl 1.087e-12 1.091e-12 -11.964 -11.962 0.002 (0)
FeCl+2 5.659e-28 4.377e-28 -27.247 -27.359 -0.111 (0)
FeCl2+ 9.762e-31 9.155e-31 -30.010 -30.038 -0.028 (0)
FeCl3 4.283e-35 4.287e-35 -34.368 -34.368 0.000 (0)
Fe(2) 9.984e-09
Fe+2 8.044e-09 6.251e-09 -8.095 -8.204 -0.110 -22.04
FeCO3 7.348e-10 7.354e-10 -9.134 -9.133 0.000 (0)
FeHCO3+ 4.720e-10 4.422e-10 -9.326 -9.354 -0.028 (0)
FeSO4 4.168e-10 4.171e-10 -9.380 -9.380 0.000 18.97
FeOH+ 3.116e-10 2.922e-10 -9.506 -9.534 -0.028 (0)
FeCl+ 4.312e-12 4.040e-12 -11.365 -11.394 -0.028 (0)
Fe(OH)2 3.673e-13 3.676e-13 -12.435 -12.435 0.000 (0)
Fe(OH)3- 2.153e-15 2.019e-15 -14.667 -14.695 -0.028 (0)
FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0)
Fe(HS)2 5.029e-18 5.033e-18 -17.299 -17.298 0.000 (0)
Fe(HS)3- 5.560e-25 5.209e-25 -24.255 -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- 3.957e-15 3.713e-15 -14.403 -14.430 -0.028 (0)
Fe(OH)2+ 1.541e-15 1.446e-15 -14.812 -14.840 -0.028 (0)
FeOH+2 3.819e-20 2.955e-20 -19.418 -19.530 -0.111 (0)
FeSO4+ 1.358e-25 1.274e-25 -24.867 -24.895 -0.028 (0)
Fe+3 5.307e-26 3.096e-26 -25.275 -25.509 -0.234 (0)
Fe(SO4)2- 1.116e-27 1.046e-27 -26.952 -26.981 -0.028 (0)
FeCl+2 5.659e-28 4.377e-28 -27.247 -27.359 -0.111 (0)
FeCl2+ 9.762e-31 9.155e-31 -30.010 -30.038 -0.028 (0)
FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0)
FeCl3 4.283e-35 4.287e-35 -34.368 -34.368 0.000 (0)
Fe2(OH)2+4 6.674e-38 2.350e-38 -37.176 -37.629 -0.453 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.440 -50.149 -0.708 (0)
H(0) 2.407e-11
H2 1.204e-11 1.205e-11 -10.920 -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- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09
NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73
NaOH 6.961e-20 6.967e-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) 1.071e-09
HS- 1.015e-09 9.505e-10 -8.993 -9.022 -0.029 20.63
H2S 5.617e-11 5.622e-11 -10.251 -10.250 0.000 36.27
S-2 2.194e-14 1.697e-14 -13.659 -13.770 -0.111 (0)
Fe(HS)2 5.029e-18 5.033e-18 -17.299 -17.298 0.000 (0)
(H2S)2 1.664e-22 1.665e-22 -21.779 -21.779 0.000 30.09
Fe(HS)3- 5.560e-25 5.209e-25 -24.255 -24.283 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.853e-04 3.753e-04 -3.314 -3.426 -0.112 16.58
CaSO4 4.502e-05 4.506e-05 -4.347 -4.346 0.000 7.50
NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09
FeSO4 4.168e-10 4.171e-10 -9.380 -9.380 0.000 18.97
HSO4- 2.635e-10 2.468e-10 -9.579 -9.608 -0.028 40.30
CaHSO4+ 2.139e-12 2.003e-12 -11.670 -11.698 -0.028 (0)
FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0)
FeSO4+ 1.358e-25 1.274e-25 -24.867 -24.895 -0.028 (0)
Fe(SO4)2- 1.116e-27 1.046e-27 -26.952 -26.981 -0.028 (0)
FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -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 2.401e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.932e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.05 -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 5.312e-04 5.312e-04
Ca 2.932e-03 2.932e-03
Cl 2.500e-03 2.500e-03
Fe 2.155e-08 2.155e-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) = 5.303e-04
Total CO2 (mol/kg) = 5.312e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110111e+02
Total O = 5.551754e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.081e-06 9.635e-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) 2.093e-13
CH4 2.093e-13 2.099e-13 -12.679 -12.678 0.001 35.46
C(4) 5.312e-04
HCO3- 5.077e-04 4.556e-04 -3.294 -3.341 -0.047 24.66
CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43
CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaHCO3+ 3.182e-06 2.861e-06 -5.497 -5.543 -0.046 122.70
CO3-2 3.139e-06 2.034e-06 -5.503 -5.692 -0.188 -3.63
NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73
FeHCO3+ 5.724e-10 5.115e-10 -9.242 -9.291 -0.049 (0)
FeCO3 5.463e-10 5.478e-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 2.932e-03
Ca+2 2.514e-03 1.628e-03 -2.600 -2.788 -0.189 -17.90
CaSO4 4.092e-04 4.104e-04 -3.388 -3.387 0.001 7.50
CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaHCO3+ 3.182e-06 2.861e-06 -5.497 -5.543 -0.046 122.70
CaOH+ 2.878e-08 2.572e-08 -7.541 -7.590 -0.049 (0)
CaHSO4+ 3.171e-11 2.833e-11 -10.499 -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+ 3.868e-11 3.457e-11 -10.412 -10.461 -0.049 (0)
HCl 7.975e-12 8.070e-12 -11.098 -11.093 0.005 (0)
FeCl+2 1.211e-26 7.808e-27 -25.917 -26.107 -0.191 (0)
FeCl2+ 8.682e-29 7.779e-29 -28.061 -28.109 -0.048 (0)
FeCl3 1.730e-32 1.735e-32 -31.762 -31.761 0.001 (0)
Fe(2) 2.155e-08
Fe+2 1.719e-08 1.123e-08 -7.765 -7.950 -0.185 -21.90
FeSO4 2.822e-09 2.830e-09 -8.549 -8.548 0.001 18.97
FeHCO3+ 5.724e-10 5.115e-10 -9.242 -9.291 -0.049 (0)
FeCO3 5.463e-10 5.478e-10 -9.263 -9.261 0.001 (0)
FeOH+ 3.772e-10 3.380e-10 -9.423 -9.471 -0.048 (0)
FeCl+ 3.868e-11 3.457e-11 -10.412 -10.461 -0.049 (0)
Fe(OH)2 2.730e-13 2.738e-13 -12.564 -12.563 0.001 (0)
Fe(OH)3- 1.081e-15 9.684e-16 -14.966 -15.014 -0.048 (0)
FeHSO4+ 2.186e-16 1.954e-16 -15.660 -15.709 -0.049 (0)
Fe(HS)2 2.784e-18 2.792e-18 -17.555 -17.554 0.001 (0)
Fe(HS)3- 1.797e-25 1.606e-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- 2.664e-15 2.391e-15 -14.574 -14.621 -0.047 (0)
Fe(OH)2+ 2.503e-15 2.246e-15 -14.602 -14.649 -0.047 (0)
FeOH+2 1.105e-19 7.124e-20 -18.957 -19.147 -0.191 (0)
FeSO4+ 2.011e-24 1.802e-24 -23.697 -23.744 -0.048 (0)
Fe+3 2.794e-25 1.159e-25 -24.554 -24.936 -0.382 (0)
Fe(SO4)2- 6.252e-26 5.587e-26 -25.204 -25.253 -0.049 (0)
FeCl+2 1.211e-26 7.808e-27 -25.917 -26.107 -0.191 (0)
FeCl2+ 8.682e-29 7.779e-29 -28.061 -28.109 -0.048 (0)
FeHSO4+2 7.946e-32 5.067e-32 -31.100 -31.295 -0.195 (0)
FeCl3 1.730e-32 1.735e-32 -31.762 -31.761 0.001 (0)
Fe2(OH)2+4 8.262e-37 1.366e-37 -36.083 -36.865 -0.782 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.972 -49.193 -1.221 (0)
H(0) 1.333e-11
H2 6.663e-12 6.682e-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- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46
NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73
NaOH 2.101e-19 2.107e-19 -18.678 -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) 6.410e-10
HS- 5.926e-10 5.282e-10 -9.227 -9.277 -0.050 20.68
H2S 4.837e-11 4.851e-11 -10.315 -10.314 0.001 36.27
S-2 9.422e-15 6.074e-15 -14.026 -14.217 -0.191 (0)
Fe(HS)2 2.784e-18 2.792e-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- 1.797e-25 1.606e-25 -24.745 -24.794 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.201e-03 1.417e-03 -2.657 -2.848 -0.191 18.23
CaSO4 4.092e-04 4.104e-04 -3.388 -3.387 0.001 7.50
NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46
FeSO4 2.822e-09 2.830e-09 -8.549 -8.548 0.001 18.97
HSO4- 1.620e-09 1.447e-09 -8.791 -8.839 -0.049 40.35
CaHSO4+ 3.171e-11 2.833e-11 -10.499 -10.548 -0.049 (0)
FeHSO4+ 2.186e-16 1.954e-16 -15.660 -15.709 -0.049 (0)
FeSO4+ 2.011e-24 1.802e-24 -23.697 -23.744 -0.048 (0)
Fe(SO4)2- 6.252e-26 5.587e-26 -25.204 -25.253 -0.049 (0)
FeHSO4+2 7.946e-32 5.067e-32 -31.100 -31.295 -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 -1.05 -5.64 -4.58 CaSO4:2H2O
H2(g) -8.07 -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 -4.60 -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 5.112e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.552e-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 4.402e-04 4.402e-04
Ca 5.553e-03 5.552e-03
Cl 5.000e-03 5.000e-03
Fe 3.499e-08 3.499e-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) = 4.382e-04
Total CO2 (mol/kg) = 4.402e-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 = 5.552732e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 8.902e-07 7.663e-07 -6.051 -6.116 -0.065 -3.97
H+ 1.491e-08 1.320e-08 -7.826 -7.879 -0.053 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 7.558e-14
CH4 7.558e-14 7.597e-14 -13.122 -13.119 0.002 35.46
C(4) 4.402e-04
HCO3- 4.163e-04 3.623e-04 -3.381 -3.441 -0.060 24.70
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
CaHCO3+ 4.119e-06 3.596e-06 -5.385 -5.444 -0.059 122.72
CO3-2 2.242e-06 1.287e-06 -5.649 -5.890 -0.241 -3.47
NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73
FeHCO3+ 6.547e-10 5.664e-10 -9.184 -9.247 -0.063 (0)
FeCO3 4.801e-10 4.825e-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 5.553e-03
Ca+2 4.485e-03 2.573e-03 -2.348 -2.590 -0.241 -17.79
CaSO4 1.058e-03 1.064e-03 -2.975 -2.973 0.002 7.50
CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CaHCO3+ 4.119e-06 3.596e-06 -5.385 -5.444 -0.059 122.72
CaOH+ 3.737e-08 3.233e-08 -7.427 -7.490 -0.063 (0)
CaHSO4+ 1.067e-10 9.230e-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+ 1.075e-10 9.302e-11 -9.968 -10.031 -0.063 (0)
HCl 1.919e-11 1.961e-11 -10.717 -10.708 0.010 (0)
FeCl+2 5.272e-26 2.999e-26 -25.278 -25.523 -0.245 (0)
FeCl2+ 6.651e-28 5.776e-28 -27.177 -27.238 -0.061 (0)
FeCl3 2.478e-31 2.490e-31 -30.606 -30.604 0.002 (0)
Fe(2) 3.499e-08
Fe+2 2.689e-08 1.563e-08 -7.570 -7.806 -0.236 -21.80
FeSO4 6.427e-09 6.460e-09 -8.192 -8.190 0.002 18.97
FeHCO3+ 6.547e-10 5.664e-10 -9.184 -9.247 -0.063 (0)
FeCO3 4.801e-10 4.825e-10 -9.319 -9.316 0.002 (0)
FeOH+ 4.309e-10 3.742e-10 -9.366 -9.427 -0.061 (0)
FeCl+ 1.075e-10 9.302e-11 -9.968 -10.031 -0.063 (0)
Fe(OH)2 2.399e-13 2.411e-13 -12.620 -12.618 0.002 (0)
Fe(OH)3- 7.810e-16 6.783e-16 -15.107 -15.169 -0.061 (0)
FeHSO4+ 6.481e-16 5.607e-16 -15.188 -15.251 -0.063 (0)
Fe(HS)2 2.154e-18 2.165e-18 -17.667 -17.664 0.002 (0)
Fe(HS)3- 1.075e-25 9.297e-26 -24.969 -25.032 -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+ 3.243e-15 2.823e-15 -14.489 -14.549 -0.060 (0)
Fe(OH)4- 2.184e-15 1.901e-15 -14.661 -14.721 -0.060 (0)
FeOH+2 1.979e-19 1.126e-19 -18.703 -18.948 -0.245 (0)
FeSO4+ 6.759e-24 5.870e-24 -23.170 -23.231 -0.061 (0)
Fe+3 6.894e-25 2.304e-25 -24.162 -24.638 -0.476 (0)
Fe(SO4)2- 3.451e-25 2.985e-25 -24.462 -24.525 -0.063 (0)
FeCl+2 5.272e-26 2.999e-26 -25.278 -25.523 -0.245 (0)
FeCl2+ 6.651e-28 5.776e-28 -27.177 -27.238 -0.061 (0)
FeHSO4+2 3.706e-31 2.076e-31 -30.431 -30.683 -0.252 (0)
FeCl3 2.478e-31 2.490e-31 -30.606 -30.604 0.002 (0)
Fe2(OH)2+4 3.468e-36 3.413e-37 -35.460 -36.467 -1.007 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.123 -48.696 -1.573 (0)
H(0) 1.031e-11
H2 5.156e-12 5.183e-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 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73
NaOH 3.186e-19 3.202e-19 -18.497 -18.495 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.812 -69.809 0.002 30.40
S(-2) 5.033e-10
HS- 4.580e-10 3.943e-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 6.339e-15 3.607e-15 -14.198 -14.443 -0.245 (0)
Fe(HS)2 2.154e-18 2.165e-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 9.297e-26 -24.969 -25.032 -0.063 (0)
S(6) 5.333e-03
SO4-2 4.094e-03 2.324e-03 -2.388 -2.634 -0.246 19.46
CaSO4 1.058e-03 1.064e-03 -2.975 -2.973 0.002 7.50
NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22
FeSO4 6.427e-09 6.460e-09 -8.192 -8.190 0.002 18.97
HSO4- 3.449e-09 2.984e-09 -8.462 -8.525 -0.063 40.39
CaHSO4+ 1.067e-10 9.230e-11 -9.972 -10.035 -0.063 (0)
FeHSO4+ 6.481e-16 5.607e-16 -15.188 -15.251 -0.063 (0)
FeSO4+ 6.759e-24 5.870e-24 -23.170 -23.231 -0.061 (0)
Fe(SO4)2- 3.451e-25 2.985e-25 -24.462 -24.525 -0.063 (0)
FeHSO4+2 3.706e-31 2.076e-31 -30.431 -30.683 -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 1.583e-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 3.341e-04 3.340e-04
Ca 1.617e-02 1.617e-02
Cl 1.500e-02 1.500e-02
Fe 8.228e-08 8.227e-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) = 3.310e-04
Total CO2 (mol/kg) = 3.341e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110044e+02
Total O = 5.556705e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.668e-07 5.327e-07 -6.176 -6.274 -0.097 -3.84
H+ 2.243e-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) 1.646e-14
CH4 1.646e-14 1.669e-14 -13.784 -13.778 0.006 35.46
C(4) 3.341e-04
HCO3- 3.078e-04 2.519e-04 -3.512 -3.599 -0.087 24.82
CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43
CaHCO3+ 6.277e-06 5.170e-06 -5.202 -5.286 -0.084 122.77
CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73
CO3-2 1.388e-06 6.223e-07 -5.858 -6.206 -0.348 -3.08
FeHCO3+ 8.315e-10 6.740e-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 1.182e-02 5.322e-03 -1.927 -2.274 -0.347 -17.57
CaSO4 4.337e-03 4.397e-03 -2.363 -2.357 0.006 7.50
CaHCO3+ 6.277e-06 5.170e-06 -5.202 -5.286 -0.084 122.77
CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.734e-08 4.648e-08 -7.242 -7.333 -0.091 (0)
CaHSO4+ 6.768e-10 5.486e-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+ 5.484e-10 4.446e-10 -9.261 -9.352 -0.091 (0)
HCl 7.420e-11 7.870e-11 -10.130 -10.104 0.026 (0)
FeCl+2 5.659e-25 2.491e-25 -24.247 -24.604 -0.356 (0)
FeCl2+ 1.644e-26 1.339e-26 -25.784 -25.873 -0.089 (0)
FeCl3 1.589e-29 1.611e-29 -28.799 -28.793 0.006 (0)
Fe(2) 8.228e-08
Fe+2 5.815e-08 2.676e-08 -7.235 -7.573 -0.337 -21.59
FeSO4 2.181e-08 2.211e-08 -7.661 -7.655 0.006 18.97
FeHCO3+ 8.315e-10 6.740e-10 -9.080 -9.171 -0.091 (0)
FeCl+ 5.484e-10 4.446e-10 -9.261 -9.352 -0.091 (0)
FeOH+ 5.468e-10 4.454e-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+ 3.403e-15 2.759e-15 -14.468 -14.559 -0.091 (0)
Fe(OH)3- 4.789e-16 3.901e-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- 4.963e-26 4.023e-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+ 4.960e-15 4.058e-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 5.291e-19 2.329e-19 -18.276 -18.633 -0.356 (0)
FeSO4+ 4.287e-23 3.492e-23 -22.368 -22.457 -0.089 (0)
Fe(SO4)2- 4.378e-24 3.549e-24 -23.359 -23.450 -0.091 (0)
Fe+3 3.077e-24 6.853e-25 -23.512 -24.164 -0.652 (0)
FeCl+2 5.659e-25 2.491e-25 -24.247 -24.604 -0.356 (0)
FeCl2+ 1.644e-26 1.339e-26 -25.784 -25.873 -0.089 (0)
FeCl3 1.589e-29 1.611e-29 -28.799 -28.793 0.006 (0)
FeHSO4+2 4.110e-30 1.775e-30 -29.386 -29.751 -0.365 (0)
Fe2(OH)2+4 4.199e-35 1.460e-36 -34.377 -35.836 -1.459 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.628 -47.907 -2.280 (0)
H(0) 6.997e-12
H2 3.499e-12 3.547e-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 8.593e-04 -2.979 -3.066 -0.087 -7.84
NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73
NaOH 5.969e-19 6.052e-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) 3.528e-10
HS- 3.120e-10 2.493e-10 -9.506 -9.603 -0.097 20.80
H2S 4.081e-11 4.137e-11 -10.389 -10.383 0.006 36.27
S-2 3.604e-15 1.586e-15 -14.443 -14.800 -0.356 (0)
Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0)
(H2S)2 8.897e-23 9.020e-23 -22.051 -22.045 0.006 30.09
Fe(HS)3- 4.963e-26 4.023e-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 4.337e-03 4.397e-03 -2.363 -2.357 0.006 7.50
NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84
FeSO4 2.181e-08 2.211e-08 -7.661 -7.655 0.006 18.97
HSO4- 1.058e-08 8.575e-09 -7.976 -8.067 -0.091 40.47
CaHSO4+ 6.768e-10 5.486e-10 -9.170 -9.261 -0.091 (0)
FeHSO4+ 3.403e-15 2.759e-15 -14.468 -14.559 -0.091 (0)
FeSO4+ 4.287e-23 3.492e-23 -22.368 -22.457 -0.089 (0)
Fe(SO4)2- 4.378e-24 3.549e-24 -23.359 -23.450 -0.091 (0)
FeHSO4+2 4.110e-30 1.775e-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 2.650e-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 -4.58 -4.58 0.000e+00 8.976e-03 8.976e-03
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.317e-04 3.315e-04
Ca 1.786e-02 1.786e-02
Cl 2.501e-02 2.500e-02
Fe 9.033e-08 9.029e-08
Na 2.501e-02 2.500e-02
S 1.770e-02 1.769e-02
----------------------------Description of solution----------------------------
pH = 7.709 Charge balance
pe = -3.556 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 5635
Density (g/cm³) = 1.00044
Volume (L) = 1.00301
Viscosity (mPa s) = 0.90053
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.442e-02
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 3.286e-04
Total CO2 (mol/kg) = 3.317e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.182e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109632e+02
Total O = 5.555319e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.607e-07 5.177e-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) 3.317e-04
HCO3- 3.038e-04 2.448e-04 -3.517 -3.611 -0.094 24.86
CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43
CaHCO3+ 6.550e-06 5.318e-06 -5.184 -5.274 -0.090 122.78
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 1.394e-06 5.880e-07 -5.856 -6.231 -0.375 -2.97
FeHCO3+ 8.620e-10 6.880e-10 -9.064 -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 1.786e-02
Ca+2 1.327e-02 5.632e-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+ 6.550e-06 5.318e-06 -5.184 -5.274 -0.090 122.78
CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60
CaOH+ 5.990e-08 4.781e-08 -7.223 -7.320 -0.098 (0)
CaHSO4+ 7.500e-10 5.986e-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+ 9.575e-10 7.642e-10 -9.019 -9.117 -0.098 (0)
HCl 1.232e-10 1.325e-10 -9.910 -9.878 0.032 (0)
FeCl+2 1.076e-24 4.440e-25 -23.968 -24.353 -0.384 (0)
FeCl2+ 4.874e-26 3.906e-26 -25.312 -25.408 -0.096 (0)
FeCl3 7.564e-29 7.694e-29 -28.121 -28.114 0.007 (0)
Fe(2) 9.033e-08
Fe+2 6.467e-08 2.811e-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+ 9.575e-10 7.642e-10 -9.019 -9.117 -0.098 (0)
FeHCO3+ 8.620e-10 6.880e-10 -9.064 -9.162 -0.098 (0)
FeOH+ 5.671e-10 4.546e-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+ 3.743e-15 2.987e-15 -14.427 -14.525 -0.098 (0)
Fe(OH)3- 4.692e-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- 4.801e-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 5.972e-19 2.465e-19 -18.224 -18.608 -0.384 (0)
FeSO4+ 4.755e-23 3.811e-23 -22.323 -22.419 -0.096 (0)
Fe(SO4)2- 4.865e-24 3.883e-24 -23.313 -23.411 -0.098 (0)
Fe+3 3.682e-24 7.463e-25 -23.434 -24.127 -0.693 (0)
FeCl+2 1.076e-24 4.440e-25 -23.968 -24.353 -0.384 (0)
FeCl2+ 4.874e-26 3.906e-26 -25.312 -25.408 -0.096 (0)
FeCl3 7.564e-29 7.694e-29 -28.121 -28.114 0.007 (0)
FeHSO4+2 4.910e-30 1.993e-30 -29.309 -29.701 -0.392 (0)
Fe2(OH)2+4 6.031e-35 1.635e-36 -34.220 -35.786 -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 -2.850 -0.093 -6.75
NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73
NaOH 9.492e-19 9.656e-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) 3.484e-10
HS- 3.079e-10 2.413e-10 -9.512 -9.617 -0.106 20.83
H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27
S-2 3.617e-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- 4.801e-26 3.832e-26 -25.319 -25.417 -0.098 (0)
S(6) 1.770e-02
SO4-2 1.136e-02 4.657e-03 -1.945 -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 -2.850 -0.093 -6.75
FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97
HSO4- 1.108e-08 8.840e-09 -7.956 -8.054 -0.098 40.50
CaHSO4+ 7.500e-10 5.986e-10 -9.125 -9.223 -0.098 (0)
FeHSO4+ 3.743e-15 2.987e-15 -14.427 -14.525 -0.098 (0)
FeSO4+ 4.755e-23 3.811e-23 -22.323 -22.419 -0.096 (0)
Fe(SO4)2- 4.865e-24 3.883e-24 -23.313 -23.411 -0.098 (0)
FeHSO4+2 4.910e-30 1.993e-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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