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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
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) = 95
Density (g/cm³) = 0.99711
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89082
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 24.56
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 -4.04
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 14.81
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 7.843e-04 7.843e-04
Ca 9.269e-04 9.268e-04
Cl 5.000e-04 5.000e-04
Fe 9.963e-09 9.963e-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) = 254
Density (g/cm³) = 0.99719
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89122
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.608e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.870e-04
Total CO2 (mol/kg) = 7.843e-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+ 7.174e-09 6.757e-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) 2.208e-12
CH4 2.208e-12 2.210e-12 -11.656 -11.656 0.000 35.46
C(4) 7.843e-04
HCO3- 7.549e-04 7.083e-04 -3.122 -3.150 -0.028 24.59
CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43
CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69
CO3-2 6.344e-06 4.916e-06 -5.198 -5.308 -0.111 -3.95
CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00
FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0)
FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0)
(CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87
Ca 9.269e-04
Ca+2 8.697e-04 6.736e-04 -3.061 -3.172 -0.111 -18.05
CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50
CaHCO3+ 6.484e-06 6.087e-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 1.654e-08 -7.753 -7.781 -0.028 (0)
CaHSO4+ 2.141e-12 2.005e-12 -11.669 -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+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0)
HCl 1.086e-12 1.090e-12 -11.964 -11.963 0.002 (0)
FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0)
FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0)
FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0)
Fe(2) 9.963e-09
Fe+2 8.024e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04
FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0)
FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0)
FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97
FeOH+ 3.111e-10 2.918e-10 -9.507 -9.535 -0.028 (0)
FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0)
Fe(OH)2 3.672e-13 3.675e-13 -12.435 -12.435 0.000 (0)
Fe(OH)3- 2.155e-15 2.021e-15 -14.667 -14.694 -0.028 (0)
FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0)
Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0)
Fe(HS)3- 5.563e-25 5.211e-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- 3.962e-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 3.811e-20 2.948e-20 -19.419 -19.531 -0.112 (0)
FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0)
Fe+3 5.289e-26 3.085e-26 -25.277 -25.511 -0.234 (0)
Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0)
FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0)
FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0)
FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0)
FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0)
Fe2(OH)2+4 6.646e-38 2.339e-38 -37.177 -37.631 -0.454 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.151 -0.709 (0)
H(0) 2.406e-11
H2 1.203e-11 1.204e-11 -10.920 -10.919 0.000 28.61
Na 5.000e-04
Na+ 4.990e-04 4.678e-04 -3.302 -3.330 -0.028 -1.44
NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65
NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00
NaOH 7.002e-20 7.008e-20 -19.155 -19.154 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.542 -70.541 0.000 30.40
S(-2) 1.073e-09
HS- 1.016e-09 9.515e-10 -8.993 -9.022 -0.029 20.63
H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 36.27
S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.112 (0)
Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0)
(H2S)2 1.663e-22 1.665e-22 -21.779 -21.779 0.000 30.09
Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.875e-04 3.769e-04 -3.312 -3.424 -0.112 14.90
CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50
NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65
FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97
HSO4- 2.643e-10 2.476e-10 -9.578 -9.606 -0.028 40.30
CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0)
FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0)
FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0)
Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -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 -11.66 -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 -8.84 -10.08 -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 -9.78 -10.08 -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 2.396e-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 -1.05 -5.63 -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 5.395e-04 5.395e-04
Ca 2.936e-03 2.936e-03
Cl 2.500e-03 2.500e-03
Fe 2.149e-08 2.149e-08
Na 2.500e-03 2.500e-03
S 2.667e-03 2.667e-03
----------------------------Description of solution----------------------------
pH = 7.980 Charge balance
pe = -3.966 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 863
Density (g/cm³) = 0.99755
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89264
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.225e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.386e-04
Total CO2 (mol/kg) = 5.395e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.151e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110111e+02
Total O = 5.551757e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.083e-06 9.654e-07 -5.965 -6.015 -0.050 -4.02
H+ 1.156e-08 1.048e-08 -7.937 -7.980 -0.043 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.067e-13
CH4 2.067e-13 2.073e-13 -12.685 -12.683 0.001 35.46
C(4) 5.395e-04
HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.67
CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43
CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73
CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 3.154e-06 2.042e-06 -5.501 -5.690 -0.189 -3.73
NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00
FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0)
FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 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 2.506e-03 1.621e-03 -2.601 -2.790 -0.189 -17.90
CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50
CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73
CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.873e-08 2.567e-08 -7.542 -7.591 -0.049 (0)
CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0)
Cl 2.500e-03
Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15
FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0)
HCl 7.956e-12 8.052e-12 -11.099 -11.094 0.005 (0)
FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0)
FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0)
FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0)
Fe(2) 2.149e-08
Fe+2 1.711e-08 1.116e-08 -7.767 -7.952 -0.185 -21.90
FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97
FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0)
FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0)
FeOH+ 3.759e-10 3.367e-10 -9.425 -9.473 -0.048 (0)
FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0)
Fe(OH)2 2.726e-13 2.734e-13 -12.564 -12.563 0.001 (0)
Fe(OH)3- 1.082e-15 9.689e-16 -14.966 -15.014 -0.048 (0)
FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0)
Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0)
Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -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- 2.670e-15 2.396e-15 -14.573 -14.621 -0.047 (0)
Fe(OH)2+ 2.498e-15 2.241e-15 -14.602 -14.650 -0.047 (0)
FeOH+2 1.102e-19 7.095e-20 -18.958 -19.149 -0.191 (0)
FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0)
Fe+3 2.782e-25 1.152e-25 -24.556 -24.939 -0.383 (0)
Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0)
FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0)
FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0)
FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0)
FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0)
Fe2(OH)2+4 8.227e-37 1.355e-37 -36.085 -36.868 -0.783 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.974 -49.198 -1.224 (0)
H(0) 1.329e-11
H2 6.643e-12 6.661e-12 -11.178 -11.176 0.001 28.61
Na 2.500e-03
Na+ 2.485e-03 2.224e-03 -2.605 -2.653 -0.048 -1.36
NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91
NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00
NaOH 2.141e-19 2.147e-19 -18.669 -18.668 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.029 -70.027 0.001 30.40
S(-2) 6.419e-10
HS- 5.935e-10 5.289e-10 -9.227 -9.277 -0.050 20.68
H2S 4.834e-11 4.847e-11 -10.316 -10.315 0.001 36.27
S-2 9.463e-15 6.094e-15 -14.024 -14.215 -0.191 (0)
Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0)
(H2S)2 1.235e-22 1.238e-22 -21.908 -21.907 0.001 30.09
Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.238e-03 1.440e-03 -2.650 -2.842 -0.192 15.09
CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50
NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91
FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97
HSO4- 1.643e-09 1.467e-09 -8.784 -8.833 -0.049 40.35
CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0)
FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0)
FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0)
Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0)
FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.35 -5.63 -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 -5.63 -4.58 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 -6.87 -5.30 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.59 -10.79 -2.21 FeSO4:7H2O
Mirabilite -6.91 -8.15 -1.24 Na2SO4:10H2O
O2(g) -67.13 -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 -7.85 -8.15 -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 -5.558e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.63 -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 4.511e-04 4.511e-04
Ca 5.558e-03 5.558e-03
Cl 5.000e-03 5.000e-03
Fe 3.488e-08 3.488e-08
Na 5.000e-03 5.000e-03
S 5.333e-03 5.333e-03
----------------------------Description of solution----------------------------
pH = 7.881 Charge balance
pe = -3.812 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1564
Density (g/cm³) = 0.99801
Volume (L) = 1.00303
Viscosity (mPa s) = 0.89416
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.256e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.491e-04
Total CO2 (mol/kg) = 4.511e-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 = 5.552734e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 8.939e-07 7.690e-07 -6.049 -6.114 -0.065 -3.97
H+ 1.487e-08 1.316e-08 -7.828 -7.881 -0.053 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 7.410e-14
CH4 7.410e-14 7.448e-14 -13.130 -13.128 0.002 35.46
C(4) 4.511e-04
HCO3- 4.180e-04 3.636e-04 -3.379 -3.439 -0.060 24.74
CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76
CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.001 34.43
CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CO3-2 2.263e-06 1.296e-06 -5.645 -5.887 -0.242 -3.56
NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00
FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0)
FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0)
(CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87
Ca 5.558e-03
Ca+2 4.461e-03 2.555e-03 -2.351 -2.593 -0.242 -17.79
CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50
CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76
CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60
CaOH+ 3.726e-08 3.222e-08 -7.429 -7.492 -0.063 (0)
CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19
FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0)
HCl 1.910e-11 1.953e-11 -10.719 -10.709 0.010 (0)
FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0)
FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0)
FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0)
Fe(2) 3.488e-08
Fe+2 2.668e-08 1.548e-08 -7.574 -7.810 -0.236 -21.80
FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97
FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0)
FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0)
FeOH+ 4.285e-10 3.720e-10 -9.368 -9.429 -0.061 (0)
FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0)
Fe(OH)2 2.393e-13 2.406e-13 -12.621 -12.619 0.002 (0)
Fe(OH)3- 7.823e-16 6.790e-16 -15.107 -15.168 -0.061 (0)
FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0)
Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0)
Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -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+ 3.233e-15 2.813e-15 -14.490 -14.551 -0.060 (0)
Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.719 -0.060 (0)
FeOH+2 1.969e-19 1.118e-19 -18.706 -18.952 -0.246 (0)
FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0)
Fe+3 6.842e-25 2.279e-25 -24.165 -24.642 -0.477 (0)
Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0)
FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0)
FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0)
FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0)
FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0)
Fe2(OH)2+4 3.446e-36 3.365e-37 -35.463 -36.473 -1.010 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.579 (0)
H(0) 1.026e-11
H2 5.130e-12 5.157e-12 -11.290 -11.288 0.002 28.61
Na 5.000e-03
Na+ 4.951e-03 4.293e-03 -2.305 -2.367 -0.062 -1.31
NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13
NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00
NaOH 3.285e-19 3.302e-19 -18.484 -18.481 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.807 -69.805 0.002 30.40
S(-2) 5.046e-10
HS- 4.593e-10 3.952e-10 -9.338 -9.403 -0.065 20.71
H2S 4.522e-11 4.546e-11 -10.345 -10.342 0.002 36.27
S-2 6.389e-15 3.628e-15 -14.195 -14.440 -0.246 (0)
Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0)
(H2S)2 1.083e-22 1.089e-22 -21.965 -21.963 0.002 30.09
Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0)
S(6) 5.333e-03
SO4-2 4.208e-03 2.384e-03 -2.376 -2.623 -0.247 15.24
CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50
NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13
FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97
HSO4- 3.528e-09 3.050e-09 -8.453 -8.516 -0.063 40.39
CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0)
FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0)
FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0)
Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0)
FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.94 -5.22 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.33 -13.13 -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 -0.63 -5.22 -4.58 CaSO4:2H2O
H2(g) -8.19 -11.29 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.35 -17.28 -7.94 H2S
Halite -6.30 -4.73 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O
Mirabilite -6.12 -7.36 -1.24 Na2SO4:10H2O
O2(g) -66.91 -69.81 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.81 -13.70 -10.89 FeCO3
Sulfur -7.09 -2.20 4.88 S
Thenardite -7.06 -7.36 -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 -0.01 -4.59 -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 3.509e-04 3.509e-04
Ca 1.618e-02 1.617e-02
Cl 1.500e-02 1.500e-02
Fe 8.187e-08 8.187e-08
Na 1.500e-02 1.500e-02
S 1.600e-02 1.600e-02
----------------------------Description of solution----------------------------
pH = 7.725 Charge balance
pe = -3.573 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 4079
Density (g/cm³) = 0.99984
Volume (L) = 1.00316
Viscosity (mPa s) = 0.89935
Activity of water = 0.999
Ionic strength (mol/kgw) = 6.093e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.478e-04
Total CO2 (mol/kg) = 3.509e-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 = 5.556709e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.733e-07 5.372e-07 -6.172 -6.270 -0.098 -3.84
H+ 2.226e-08 1.882e-08 -7.653 -7.725 -0.073 0.00
H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07
C(-4) 1.588e-14
CH4 1.588e-14 1.611e-14 -13.799 -13.793 0.006 35.46
C(4) 3.509e-04
HCO3- 3.108e-04 2.540e-04 -3.508 -3.595 -0.088 24.93
CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81
CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43
CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00
CO3-2 1.418e-06 6.329e-07 -5.848 -6.199 -0.350 -3.13
FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0)
FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0)
(CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87
Ca 1.618e-02
Ca+2 1.167e-02 5.232e-03 -1.933 -2.281 -0.348 -17.57
CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50
CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81
CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.692e-08 4.609e-08 -7.245 -7.336 -0.092 (0)
CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27
FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0)
HCl 7.342e-11 7.793e-11 -10.134 -10.108 0.026 (0)
FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0)
FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0)
FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0)
Fe(2) 8.187e-08
Fe+2 5.714e-08 2.619e-08 -7.243 -7.582 -0.339 -21.59
FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97
FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0)
FeOH+ 5.403e-10 4.396e-10 -9.267 -9.357 -0.090 (0)
FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0)
FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0)
Fe(OH)2 1.958e-13 1.986e-13 -12.708 -12.702 0.006 (0)
FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0)
Fe(OH)3- 4.814e-16 3.917e-16 -15.318 -15.407 -0.090 (0)
Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0)
Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0)
Fe(3) 3.368e-14
Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0)
Fe(OH)2+ 4.923e-15 4.024e-15 -14.308 -14.395 -0.088 (0)
Fe(OH)4- 1.629e-15 1.332e-15 -14.788 -14.876 -0.088 (0)
FeOH+2 5.225e-19 2.290e-19 -18.282 -18.640 -0.358 (0)
FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0)
Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0)
Fe+3 3.019e-24 6.681e-25 -23.520 -24.175 -0.655 (0)
FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0)
FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0)
FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0)
FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0)
Fe2(OH)2+4 4.129e-35 1.411e-36 -34.384 -35.851 -1.466 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.926 -2.291 (0)
H(0) 6.934e-12
H2 3.467e-12 3.516e-12 -11.460 -11.454 0.006 28.61
Na 1.500e-02
Na+ 1.469e-02 1.195e-02 -1.833 -1.922 -0.090 -1.18
NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75
NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00
NaOH 6.333e-19 6.423e-19 -18.198 -18.192 0.006 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.479 -69.473 0.006 30.40
S(-2) 3.551e-10
HS- 3.144e-10 2.509e-10 -9.503 -9.601 -0.098 20.81
H2S 4.071e-11 4.128e-11 -10.390 -10.384 0.006 36.27
S-2 3.673e-15 1.610e-15 -14.435 -14.793 -0.358 (0)
Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0)
(H2S)2 8.855e-23 8.980e-23 -22.053 -22.047 0.006 30.09
Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0)
S(6) 1.600e-02
SO4-2 1.121e-02 4.886e-03 -1.950 -2.311 -0.361 15.60
CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50
NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75
FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97
HSO4- 1.104e-08 8.942e-09 -7.957 -8.049 -0.092 40.47
CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0)
FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0)
FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0)
Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0)
FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.31 -4.59 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.99 -13.79 -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 -0.01 -4.59 -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 -17.33 -7.94 H2S
Halite -5.41 -3.84 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.69 -9.90 -2.21 FeSO4:7H2O
Mirabilite -4.92 -6.16 -1.24 Na2SO4:10H2O
O2(g) -66.58 -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 -5.86 -6.16 -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 9.631e-03 9.631e-03
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.534e-04 3.532e-04
Ca 1.722e-02 1.721e-02
Cl 2.501e-02 2.500e-02
Fe 8.704e-08 8.700e-08
Na 2.501e-02 2.500e-02
S 1.704e-02 1.704e-02
----------------------------Description of solution----------------------------
pH = 7.720 Charge balance
pe = -3.567 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 5286
Density (g/cm³) = 1.00040
Volume (L) = 1.00294
Viscosity (mPa s) = 0.90015
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.428e-02
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 3.504e-04
Total CO2 (mol/kg) = 3.534e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.163e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109606e+02
Total O = 5.554932e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.774e-07 5.309e-07 -6.169 -6.275 -0.106 -3.80
H+ 2.273e-08 1.904e-08 -7.643 -7.720 -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) 3.534e-04
HCO3- 3.115e-04 2.510e-04 -3.507 -3.600 -0.094 24.99
CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -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 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00
CO3-2 1.466e-06 6.184e-07 -5.834 -6.209 -0.375 -3.01
FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -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 1.722e-02
Ca+2 1.261e-02 5.355e-03 -1.899 -2.271 -0.372 -17.52
CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50
CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82
CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60
CaOH+ 5.840e-08 4.662e-08 -7.234 -7.331 -0.098 (0)
CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30
FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0)
HCl 1.201e-10 1.292e-10 -9.920 -9.889 0.032 (0)
FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0)
FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0)
FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0)
Fe(2) 8.704e-08
Fe+2 6.146e-08 2.672e-08 -7.211 -7.573 -0.362 -21.54
FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97
FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0)
FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0)
FeOH+ 5.530e-10 4.433e-10 -9.257 -9.353 -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+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0)
Fe(OH)3- 4.811e-16 3.857e-16 -15.318 -15.414 -0.096 (0)
Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0)
Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0)
Fe(3) 3.372e-14
Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0)
Fe(OH)2+ 5.051e-15 4.070e-15 -14.297 -14.390 -0.094 (0)
Fe(OH)4- 1.633e-15 1.316e-15 -14.787 -14.881 -0.094 (0)
FeOH+2 5.675e-19 2.344e-19 -18.246 -18.630 -0.384 (0)
FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0)
Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0)
Fe+3 3.411e-24 6.920e-25 -23.467 -24.160 -0.693 (0)
FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0)
FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0)
FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0)
FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0)
Fe2(OH)2+4 5.440e-35 1.478e-36 -34.264 -35.830 -1.566 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.454 -47.901 -2.447 (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+ 2.449e-02 1.965e-02 -1.611 -1.707 -0.096 -1.15
NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93
NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00
NaOH 1.025e-18 1.043e-18 -17.989 -17.982 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) 3.562e-10
HS- 3.157e-10 2.474e-10 -9.501 -9.607 -0.106 20.83
H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27
S-2 3.801e-15 1.570e-15 -14.420 -14.804 -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- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0)
S(6) 1.704e-02
SO4-2 1.194e-02 4.898e-03 -1.923 -2.310 -0.387 15.70
CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50
NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93
FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97
HSO4- 1.136e-08 9.066e-09 -7.945 -8.043 -0.098 40.50
CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0)
FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0)
FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0)
Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0)
FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (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 -4.98 -3.41 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 -4.49 -5.73 -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 -5.42 -5.72 -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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