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iphreeqc/ex5.out
David L Parkhurst f47adf21f2 added explanation for SI**, many changes. 
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2013-08-12 17:42:09 +00:00

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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 (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg 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). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
-----------------------------------------
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 -4.96 -1.46 1.000e+01 1.000e+01 -4.897e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.960e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.052e-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 -3.136e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.857e-04 9.857e-04
Ca 4.960e-04 4.960e-04
Fe 2.084e-08 2.084e-08
S 6.272e-08 6.272e-08
----------------------------Description of solution----------------------------
pH = 8.275 Charge balance
pe = -4.937 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 96
Density (g/cm3) = 0.99711
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.471e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.919e-04
Total CO2 (mol/kg) = 9.857e-04
Temperature (deg 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 = 5.550868e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.989e-06 1.905e-06 -5.701 -5.720 -0.019 -4.10
H+ 5.531e-09 5.312e-09 -8.257 -8.275 -0.018 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 5.368e-08
CH4 5.368e-08 5.369e-08 -7.270 -7.270 0.000 32.22
C(4) 9.857e-04
HCO3- 9.546e-04 9.152e-04 -3.020 -3.038 -0.018 24.72
CO2 1.093e-05 1.093e-05 -4.962 -4.961 0.000 29.09
CO3-2 9.565e-06 8.080e-06 -5.019 -5.093 -0.073 -5.48
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 4.992e-06 4.787e-06 -5.302 -5.320 -0.018 9.68
FeCO3 2.633e-09 2.634e-09 -8.580 -8.579 0.000 (0)
FeHCO3+ 1.298e-09 1.243e-09 -8.887 -8.905 -0.019 (0)
Ca 4.960e-04
Ca+2 4.854e-04 4.100e-04 -3.314 -3.387 -0.073 -18.12
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 4.992e-06 4.787e-06 -5.302 -5.320 -0.018 9.68
CaOH+ 1.337e-08 1.281e-08 -7.874 -7.893 -0.019 (0)
CaSO4 3.490e-09 3.492e-09 -8.457 -8.457 0.000 7.50
CaHSO4+ 1.272e-16 1.219e-16 -15.895 -15.914 -0.019 (0)
Fe(2) 2.084e-08
Fe+2 1.606e-08 1.359e-08 -7.794 -7.867 -0.073 -22.11
FeCO3 2.633e-09 2.634e-09 -8.580 -8.579 0.000 (0)
FeHCO3+ 1.298e-09 1.243e-09 -8.887 -8.905 -0.019 (0)
FeOH+ 8.439e-10 8.089e-10 -9.074 -9.092 -0.018 (0)
Fe(OH)2 1.296e-12 1.296e-12 -11.888 -11.887 0.000 (0)
FeSO4 1.157e-13 1.157e-13 -12.937 -12.937 0.000 (0)
Fe(OH)3- 9.458e-15 9.065e-15 -14.024 -14.043 -0.018 (0)
Fe(HS)2 6.253e-17 6.255e-17 -16.204 -16.204 0.000 (0)
FeHSO4+ 4.217e-21 4.040e-21 -20.375 -20.394 -0.019 (0)
Fe(HS)3- 1.616e-23 1.548e-23 -22.792 -22.810 -0.019 (0)
Fe(3) 3.365e-14
Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 4.932e-15 4.729e-15 -14.307 -14.325 -0.018 (0)
Fe(OH)2+ 1.185e-15 1.136e-15 -14.926 -14.945 -0.018 (0)
FeOH+2 2.158e-20 1.822e-20 -19.666 -19.740 -0.074 (0)
Fe+3 2.157e-26 1.499e-26 -25.666 -25.824 -0.158 (0)
FeSO4+ 8.211e-30 7.871e-30 -29.086 -29.104 -0.018 (0)
Fe(SO4)2- 8.608e-36 8.247e-36 -35.065 -35.084 -0.019 (0)
FeHSO4+2 1.329e-37 1.119e-37 -36.877 -36.951 -0.074 (0)
Fe2(OH)2+4 1.773e-38 8.932e-39 -37.751 -38.049 -0.298 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -50.208 -50.674 -0.465 (0)
H(0) 2.993e-10
H2 1.497e-10 1.497e-10 -9.825 -9.825 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.731 -72.731 0.000 30.40
S(-2) 2.479e-09
HS- 2.373e-09 2.273e-09 -8.625 -8.643 -0.019 20.61
H2S 1.055e-10 1.056e-10 -9.977 -9.977 0.000 37.16
S-2 6.123e-14 5.168e-14 -13.213 -13.287 -0.074 (0)
Fe(HS)2 6.253e-17 6.255e-17 -16.204 -16.204 0.000 (0)
Fe(HS)3- 1.616e-23 1.548e-23 -22.792 -22.810 -0.019 (0)
S(6) 6.024e-08
SO4-2 5.675e-08 4.789e-08 -7.246 -7.320 -0.074 14.04
CaSO4 3.490e-09 3.492e-09 -8.457 -8.457 0.000 7.50
FeSO4 1.157e-13 1.157e-13 -12.937 -12.937 0.000 (0)
HSO4- 2.582e-14 2.473e-14 -13.588 -13.607 -0.019 40.28
CaHSO4+ 1.272e-16 1.219e-16 -15.895 -15.914 -0.019 (0)
FeHSO4+ 4.217e-21 4.040e-21 -20.375 -20.394 -0.019 (0)
FeSO4+ 8.211e-30 7.871e-30 -29.086 -29.104 -0.018 (0)
Fe(SO4)2- 8.608e-36 8.247e-36 -35.065 -35.084 -0.019 (0)
FeHSO4+2 1.329e-37 1.119e-37 -36.877 -36.951 -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) -4.43 -7.27 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 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 -8.24 -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) -8.93 -16.92 -7.99 H2S
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -3.59 -8.24 -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 -2.07 -12.96 -10.89 FeCO3
Sulfur -8.18 -3.30 4.88 S
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 -4.96 -1.46 1.000e+01 1.000e+01 1.398e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.294e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.01 -6.59 -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 7.896e-04 7.896e-04
Ca 9.294e-04 9.294e-04
Cl 5.000e-04 5.000e-04
Fe 1.012e-08 1.012e-08
Na 5.000e-04 5.000e-04
S 5.333e-04 5.333e-04
----------------------------Description of solution----------------------------
pH = 8.166 Charge balance
pe = -4.281 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 257
Density (g/cm3) = 0.99719
Volume (L) = 1.00305
Activity of water = 1.000
Ionic strength = 3.615e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.922e-04
Total CO2 (mol/kg) = 7.896e-04
Temperature (deg 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 = 5.551019e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.586e-06 1.485e-06 -5.800 -5.828 -0.029 -4.08
H+ 7.239e-09 6.817e-09 -8.140 -8.166 -0.026 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.203e-12
CH4 2.203e-12 2.205e-12 -11.657 -11.657 0.000 32.22
C(4) 7.896e-04
HCO3- 7.600e-04 7.130e-04 -3.119 -3.147 -0.028 24.74
CO2 1.092e-05 1.093e-05 -4.962 -4.961 0.000 29.09
CaHCO3+ 6.544e-06 6.144e-06 -5.184 -5.212 -0.027 9.70
CO3-2 6.331e-06 4.905e-06 -5.199 -5.309 -0.111 -5.40
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
NaHCO3 1.873e-07 1.875e-07 -6.727 -6.727 0.000 2.13
NaCO3- 4.559e-08 4.271e-08 -7.341 -7.369 -0.028 -0.57
FeCO3 7.445e-10 7.451e-10 -9.128 -9.128 0.000 (0)
FeHCO3+ 4.820e-10 4.515e-10 -9.317 -9.345 -0.028 (0)
Ca 9.294e-04
Ca+2 8.721e-04 6.754e-04 -3.059 -3.170 -0.111 -18.05
CaSO4 4.520e-05 4.523e-05 -4.345 -4.345 0.000 7.50
CaHCO3+ 6.544e-06 6.144e-06 -5.184 -5.212 -0.027 9.70
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 1.755e-08 1.644e-08 -7.756 -7.784 -0.028 (0)
CaHSO4+ 2.164e-12 2.027e-12 -11.665 -11.693 -0.028 (0)
Cl 5.000e-04
Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10
FeCl+ 4.369e-12 4.093e-12 -11.360 -11.388 -0.028 (0)
FeCl+2 5.794e-28 4.481e-28 -27.237 -27.349 -0.112 (0)
FeCl2+ 9.992e-31 9.370e-31 -30.000 -30.028 -0.028 (0)
FeCl3 4.383e-35 4.387e-35 -34.358 -34.358 0.000 (0)
Fe(2) 1.012e-08
Fe+2 8.152e-09 6.333e-09 -8.089 -8.198 -0.110 -22.04
FeCO3 7.445e-10 7.451e-10 -9.128 -9.128 0.000 (0)
FeHCO3+ 4.820e-10 4.515e-10 -9.317 -9.345 -0.028 (0)
FeSO4 4.238e-10 4.241e-10 -9.373 -9.372 0.000 (0)
FeOH+ 3.132e-10 2.937e-10 -9.504 -9.532 -0.028 (0)
FeCl+ 4.369e-12 4.093e-12 -11.360 -11.388 -0.028 (0)
Fe(OH)2 3.664e-13 3.667e-13 -12.436 -12.436 0.000 (0)
Fe(OH)3- 2.131e-15 1.998e-15 -14.671 -14.699 -0.028 (0)
FeHSO4+ 2.029e-17 1.901e-17 -16.693 -16.721 -0.028 (0)
Fe(HS)2 5.003e-18 5.007e-18 -17.301 -17.300 0.000 (0)
Fe(HS)3- 5.482e-25 5.136e-25 -24.261 -24.289 -0.028 (0)
Fe(3) 3.300e-14
Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 3.927e-15 3.684e-15 -14.406 -14.434 -0.028 (0)
Fe(OH)2+ 1.554e-15 1.458e-15 -14.809 -14.836 -0.028 (0)
FeOH+2 3.881e-20 3.001e-20 -19.411 -19.523 -0.112 (0)
FeSO4+ 1.396e-25 1.309e-25 -24.855 -24.883 -0.028 (0)
Fe+3 5.436e-26 3.169e-26 -25.265 -25.499 -0.234 (0)
Fe(SO4)2- 1.151e-27 1.078e-27 -26.939 -26.967 -0.028 (0)
FeCl+2 5.794e-28 4.481e-28 -27.237 -27.349 -0.112 (0)
FeCl2+ 9.992e-31 9.370e-31 -30.000 -30.028 -0.028 (0)
FeHSO4+2 3.103e-33 2.389e-33 -32.508 -32.622 -0.113 (0)
FeCl3 4.383e-35 4.387e-35 -34.358 -34.358 0.000 (0)
Fe2(OH)2+4 6.895e-38 2.424e-38 -37.161 -37.615 -0.454 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.422 -50.132 -0.709 (0)
H(0) 2.395e-11
H2 1.197e-11 1.198e-11 -10.922 -10.921 0.000 28.61
Na 5.000e-04
Na+ 4.988e-04 4.676e-04 -3.302 -3.330 -0.028 -1.36
NaSO4- 9.408e-07 8.827e-07 -6.026 -6.054 -0.028 18.50
NaHCO3 1.873e-07 1.875e-07 -6.727 -6.727 0.000 2.13
NaCO3- 4.559e-08 4.271e-08 -7.341 -7.369 -0.028 -0.57
NaOH 6.936e-20 6.942e-20 -19.159 -19.159 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.538 -70.537 0.000 30.40
S(-2) 1.062e-09
HS- 1.006e-09 9.419e-10 -8.997 -9.026 -0.029 20.63
H2S 5.610e-11 5.614e-11 -10.251 -10.251 0.000 37.16
S-2 2.158e-14 1.669e-14 -13.666 -13.778 -0.112 (0)
Fe(HS)2 5.003e-18 5.007e-18 -17.301 -17.300 0.000 (0)
Fe(HS)3- 5.482e-25 5.136e-25 -24.261 -24.289 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.872e-04 3.766e-04 -3.312 -3.424 -0.112 14.12
CaSO4 4.520e-05 4.523e-05 -4.345 -4.345 0.000 7.50
NaSO4- 9.408e-07 8.827e-07 -6.026 -6.054 -0.028 18.50
FeSO4 4.238e-10 4.241e-10 -9.373 -9.372 0.000 (0)
HSO4- 2.665e-10 2.496e-10 -9.574 -9.603 -0.028 40.30
CaHSO4+ 2.164e-12 2.027e-12 -11.665 -11.693 -0.028 (0)
FeHSO4+ 2.029e-17 1.901e-17 -16.693 -16.721 -0.028 (0)
FeSO4+ 1.396e-25 1.309e-25 -24.855 -24.883 -0.028 (0)
Fe(SO4)2- 1.151e-27 1.078e-27 -26.939 -26.967 -0.028 (0)
FeHSO4+2 3.103e-33 2.389e-33 -32.508 -32.622 -0.113 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.32 -6.59 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -8.81 -11.66 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 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 -6.59 -4.58 CaSO4:2H2O
H2(g) -7.82 -10.92 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.20 -17.19 -7.99 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
O2(g) -67.64 -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
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 -4.96 -1.46 1.000e+01 1.000e+01 2.394e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.938e-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 5.436e-04 5.436e-04
Ca 2.938e-03 2.938e-03
Cl 2.500e-03 2.500e-03
Fe 2.179e-08 2.179e-08
Na 2.500e-03 2.500e-03
S 2.667e-03 2.667e-03
----------------------------Description of solution----------------------------
pH = 7.976 Charge balance
pe = -3.962 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 863
Density (g/cm3) = 0.99755
Volume (L) = 1.00319
Activity of water = 1.000
Ionic strength = 1.225e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.426e-04
Total CO2 (mol/kg) = 5.436e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.157e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110111e+02
Total O = 5.551758e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.075e-06 9.577e-07 -5.969 -6.019 -0.050 -4.02
H+ 1.165e-08 1.057e-08 -7.934 -7.976 -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 32.22
C(4) 5.436e-04
HCO3- 5.128e-04 4.600e-04 -3.290 -3.337 -0.047 24.81
CO2 1.090e-05 1.093e-05 -4.963 -4.961 0.001 29.09
CaHCO3+ 1.060e-05 9.523e-06 -4.975 -5.021 -0.046 9.73
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CO3-2 3.153e-06 2.041e-06 -5.501 -5.690 -0.189 -5.21
NaHCO3 5.729e-07 5.745e-07 -6.242 -6.241 0.001 2.13
NaCO3- 9.450e-08 8.442e-08 -7.025 -7.074 -0.049 -0.49
FeHCO3+ 5.830e-10 5.209e-10 -9.234 -9.283 -0.049 (0)
FeCO3 5.530e-10 5.545e-10 -9.257 -9.256 0.001 (0)
Ca 2.938e-03
Ca+2 2.508e-03 1.623e-03 -2.601 -2.790 -0.189 -17.90
CaSO4 4.138e-04 4.149e-04 -3.383 -3.382 0.001 7.50
CaHCO3+ 1.060e-05 9.523e-06 -4.975 -5.021 -0.046 9.73
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.852e-08 2.548e-08 -7.545 -7.594 -0.049 (0)
CaHSO4+ 3.226e-11 2.882e-11 -10.491 -10.540 -0.049 (0)
Cl 2.500e-03
Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15
FeCl+ 3.902e-11 3.486e-11 -10.409 -10.458 -0.049 (0)
FeCl+2 1.234e-26 7.949e-27 -25.909 -26.100 -0.191 (0)
FeCl2+ 8.838e-29 7.918e-29 -28.054 -28.101 -0.048 (0)
FeCl3 1.761e-32 1.766e-32 -31.754 -31.753 0.001 (0)
Fe(2) 2.179e-08
Fe+2 1.735e-08 1.132e-08 -7.761 -7.946 -0.185 -21.89
FeSO4 2.887e-09 2.895e-09 -8.540 -8.538 0.001 (0)
FeHCO3+ 5.830e-10 5.209e-10 -9.234 -9.283 -0.049 (0)
FeCO3 5.530e-10 5.545e-10 -9.257 -9.256 0.001 (0)
FeOH+ 3.782e-10 3.388e-10 -9.422 -9.470 -0.048 (0)
FeCl+ 3.902e-11 3.486e-11 -10.409 -10.458 -0.049 (0)
Fe(OH)2 2.721e-13 2.729e-13 -12.565 -12.564 0.001 (0)
Fe(OH)3- 1.071e-15 9.592e-16 -14.970 -15.018 -0.048 (0)
FeHSO4+ 2.251e-16 2.011e-16 -15.648 -15.697 -0.049 (0)
Fe(HS)2 2.765e-18 2.772e-18 -17.558 -17.557 0.001 (0)
Fe(HS)3- 1.771e-25 1.582e-25 -24.752 -24.801 -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- 2.649e-15 2.376e-15 -14.577 -14.624 -0.047 (0)
Fe(OH)2+ 2.519e-15 2.259e-15 -14.599 -14.646 -0.047 (0)
FeOH+2 1.120e-19 7.211e-20 -18.951 -19.142 -0.191 (0)
FeSO4+ 2.077e-24 1.861e-24 -23.682 -23.730 -0.048 (0)
Fe+3 2.850e-25 1.180e-25 -24.545 -24.928 -0.383 (0)
Fe(SO4)2- 6.553e-26 5.854e-26 -25.184 -25.233 -0.049 (0)
FeCl+2 1.234e-26 7.949e-27 -25.909 -26.100 -0.191 (0)
FeCl2+ 8.838e-29 7.918e-29 -28.054 -28.101 -0.048 (0)
FeHSO4+2 8.266e-32 5.266e-32 -31.083 -31.279 -0.196 (0)
FeCl3 1.761e-32 1.766e-32 -31.754 -31.753 0.001 (0)
Fe2(OH)2+4 8.498e-37 1.400e-37 -36.071 -36.854 -0.783 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.956 -49.180 -1.224 (0)
H(0) 1.323e-11
H2 6.617e-12 6.635e-12 -11.179 -11.178 0.001 28.61
Na 2.500e-03
Na+ 2.482e-03 2.221e-03 -2.605 -2.653 -0.048 -1.30
NaSO4- 1.784e-05 1.601e-05 -4.749 -4.796 -0.047 18.64
NaHCO3 5.729e-07 5.745e-07 -6.242 -6.241 0.001 2.13
NaCO3- 9.450e-08 8.442e-08 -7.025 -7.074 -0.049 -0.49
NaOH 2.121e-19 2.127e-19 -18.673 -18.672 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.025 -70.024 0.001 30.40
S(-2) 6.365e-10
HS- 5.882e-10 5.241e-10 -9.230 -9.281 -0.050 20.68
H2S 4.829e-11 4.842e-11 -10.316 -10.315 0.001 37.16
S-2 9.302e-15 5.991e-15 -14.031 -14.223 -0.191 (0)
Fe(HS)2 2.765e-18 2.772e-18 -17.558 -17.557 0.001 (0)
Fe(HS)3- 1.771e-25 1.582e-25 -24.752 -24.801 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 14.31
CaSO4 4.138e-04 4.149e-04 -3.383 -3.382 0.001 7.50
NaSO4- 1.784e-05 1.601e-05 -4.749 -4.796 -0.047 18.64
FeSO4 2.887e-09 2.895e-09 -8.540 -8.538 0.001 (0)
HSO4- 1.654e-09 1.477e-09 -8.782 -8.831 -0.049 40.35
CaHSO4+ 3.226e-11 2.882e-11 -10.491 -10.540 -0.049 (0)
FeHSO4+ 2.251e-16 2.011e-16 -15.648 -15.697 -0.049 (0)
FeSO4+ 2.077e-24 1.861e-24 -23.682 -23.730 -0.048 (0)
Fe(SO4)2- 6.553e-26 5.854e-26 -25.184 -25.233 -0.049 (0)
FeHSO4+2 8.266e-32 5.266e-32 -31.083 -31.279 -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) -9.84 -12.68 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 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 -1.05 -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) -9.26 -17.26 -7.99 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 -8.58 -10.79 -2.21 FeSO4:7H2O
O2(g) -67.13 -70.02 -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
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 -4.96 -1.46 1.000e+01 1.001e+01 5.105e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.560e-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 4.545e-04 4.545e-04
Ca 5.560e-03 5.560e-03
Cl 5.000e-03 5.000e-03
Fe 3.536e-08 3.536e-08
Na 5.000e-03 5.000e-03
S 5.333e-03 5.333e-03
----------------------------Description of solution----------------------------
pH = 7.877 Charge balance
pe = -3.808 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1546
Density (g/cm3) = 0.99801
Volume (L) = 1.00339
Activity of water = 1.000
Ionic strength = 2.255e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.525e-04
Total CO2 (mol/kg) = 4.545e-04
Temperature (deg 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 = 5.552735e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 8.867e-07 7.629e-07 -6.052 -6.118 -0.065 -3.97
H+ 1.499e-08 1.326e-08 -7.824 -7.877 -0.053 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 7.415e-14
CH4 7.415e-14 7.454e-14 -13.130 -13.128 0.002 32.22
C(4) 4.545e-04
HCO3- 4.211e-04 3.664e-04 -3.376 -3.436 -0.060 24.87
CaHCO3+ 1.370e-05 1.195e-05 -4.863 -4.923 -0.059 9.76
CO2 1.087e-05 1.093e-05 -4.964 -4.961 0.002 29.09
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CO3-2 2.261e-06 1.296e-06 -5.646 -5.888 -0.242 -5.05
NaHCO3 8.781e-07 8.827e-07 -6.056 -6.054 0.002 2.13
NaCO3- 1.195e-07 1.033e-07 -6.923 -6.986 -0.063 -0.40
FeHCO3+ 6.654e-10 5.754e-10 -9.177 -9.240 -0.063 (0)
FeCO3 4.855e-10 4.880e-10 -9.314 -9.312 0.002 (0)
Ca 5.560e-03
Ca+2 4.464e-03 2.557e-03 -2.350 -2.592 -0.242 -17.79
CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50
CaHCO3+ 1.370e-05 1.195e-05 -4.863 -4.923 -0.059 9.76
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CaOH+ 3.699e-08 3.198e-08 -7.432 -7.495 -0.063 (0)
CaHSO4+ 1.091e-10 9.432e-11 -9.962 -10.025 -0.063 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19
FeCl+ 1.080e-10 9.342e-11 -9.966 -10.030 -0.063 (0)
FeCl+2 5.351e-26 3.039e-26 -25.272 -25.517 -0.246 (0)
FeCl2+ 6.738e-28 5.849e-28 -27.171 -27.233 -0.061 (0)
FeCl3 2.507e-31 2.521e-31 -30.601 -30.599 0.002 (0)
Fe(2) 3.536e-08
Fe+2 2.706e-08 1.570e-08 -7.568 -7.804 -0.236 -21.79
FeSO4 6.610e-09 6.645e-09 -8.180 -8.178 0.002 (0)
FeHCO3+ 6.654e-10 5.754e-10 -9.177 -9.240 -0.063 (0)
FeCO3 4.855e-10 4.880e-10 -9.314 -9.312 0.002 (0)
FeOH+ 4.312e-10 3.743e-10 -9.365 -9.427 -0.061 (0)
FeCl+ 1.080e-10 9.342e-11 -9.966 -10.030 -0.063 (0)
Fe(OH)2 2.389e-13 2.401e-13 -12.622 -12.620 0.002 (0)
Fe(OH)3- 7.745e-16 6.723e-16 -15.111 -15.172 -0.061 (0)
FeHSO4+ 6.699e-16 5.793e-16 -15.174 -15.237 -0.063 (0)
Fe(HS)2 2.136e-18 2.147e-18 -17.670 -17.668 0.002 (0)
Fe(HS)3- 1.059e-25 9.156e-26 -24.975 -25.038 -0.063 (0)
Fe(3) 3.283e-14
Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0)
Fe(OH)2+ 3.259e-15 2.836e-15 -14.487 -14.547 -0.060 (0)
Fe(OH)4- 2.175e-15 1.893e-15 -14.662 -14.723 -0.060 (0)
FeOH+2 2.001e-19 1.136e-19 -18.699 -18.945 -0.246 (0)
FeSO4+ 7.017e-24 6.091e-24 -23.154 -23.215 -0.061 (0)
Fe+3 7.008e-25 2.335e-25 -24.154 -24.632 -0.477 (0)
Fe(SO4)2- 3.667e-25 3.171e-25 -24.436 -24.499 -0.063 (0)
FeCl+2 5.351e-26 3.039e-26 -25.272 -25.517 -0.246 (0)
FeCl2+ 6.738e-28 5.849e-28 -27.171 -27.233 -0.061 (0)
FeHSO4+2 3.870e-31 2.163e-31 -30.412 -30.665 -0.253 (0)
FeCl3 2.507e-31 2.521e-31 -30.601 -30.599 0.002 (0)
Fe2(OH)2+4 3.557e-36 3.475e-37 -35.449 -36.459 -1.010 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.108 -48.686 -1.578 (0)
H(0) 1.022e-11
H2 5.111e-12 5.138e-12 -11.291 -11.289 0.002 28.61
Na 5.000e-03
Na+ 4.940e-03 4.284e-03 -2.306 -2.368 -0.062 -1.26
NaSO4- 5.872e-05 5.109e-05 -4.231 -4.292 -0.060 18.77
NaHCO3 8.781e-07 8.827e-07 -6.056 -6.054 0.002 2.13
NaCO3- 1.195e-07 1.033e-07 -6.923 -6.986 -0.063 -0.40
NaOH 3.251e-19 3.268e-19 -18.488 -18.486 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.804 -69.802 0.002 30.40
S(-2) 5.004e-10
HS- 4.552e-10 3.916e-10 -9.342 -9.407 -0.065 20.71
H2S 4.518e-11 4.542e-11 -10.345 -10.343 0.002 37.16
S-2 6.280e-15 3.566e-15 -14.202 -14.448 -0.246 (0)
Fe(HS)2 2.136e-18 2.147e-18 -17.670 -17.668 0.002 (0)
Fe(HS)3- 1.059e-25 9.156e-26 -24.975 -25.038 -0.063 (0)
S(6) 5.333e-03
SO4-2 4.198e-03 2.379e-03 -2.377 -2.624 -0.247 14.46
CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50
NaSO4- 5.872e-05 5.109e-05 -4.231 -4.292 -0.060 18.77
FeSO4 6.610e-09 6.645e-09 -8.180 -8.178 0.002 (0)
HSO4- 3.548e-09 3.068e-09 -8.450 -8.513 -0.063 40.39
CaHSO4+ 1.091e-10 9.432e-11 -9.962 -10.025 -0.063 (0)
FeHSO4+ 6.699e-16 5.793e-16 -15.174 -15.237 -0.063 (0)
FeSO4+ 7.017e-24 6.091e-24 -23.154 -23.215 -0.061 (0)
Fe(SO4)2- 3.667e-25 3.171e-25 -24.436 -24.499 -0.063 (0)
FeHSO4+2 3.870e-31 2.163e-31 -30.412 -30.665 -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) -10.28 -13.13 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 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) -8.19 -11.29 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.29 -17.28 -7.99 H2S
Halite -6.30 -4.73 1.57 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.69 -9.33 -4.65 FeS
Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O
O2(g) -66.91 -69.80 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.80 -13.69 -10.89 FeCO3
Sulfur -7.09 -2.20 4.88 S
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 -4.96 -1.46 1.000e+01 1.002e+01 1.582e-02
Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-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 3.534e-04 3.534e-04
Ca 1.618e-02 1.618e-02
Cl 1.500e-02 1.500e-02
Fe 8.300e-08 8.300e-08
Na 1.500e-02 1.500e-02
S 1.600e-02 1.600e-02
----------------------------Description of solution----------------------------
pH = 7.722 Charge balance
pe = -3.569 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 3928
Density (g/cm3) = 0.99985
Volume (L) = 1.00420
Activity of water = 0.999
Ionic strength = 6.087e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.504e-04
Total CO2 (mol/kg) = 3.534e-04
Temperature (deg 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 = 5.556710e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.677e-07 5.328e-07 -6.175 -6.273 -0.098 -3.84
H+ 2.244e-08 1.898e-08 -7.649 -7.722 -0.073 0.00
H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07
C(-4) 1.591e-14
CH4 1.591e-14 1.613e-14 -13.798 -13.792 0.006 32.22
C(4) 3.534e-04
HCO3- 3.130e-04 2.559e-04 -3.504 -3.592 -0.088 25.06
CaHCO3+ 2.078e-05 1.710e-05 -4.682 -4.767 -0.085 9.81
CO2 1.078e-05 1.093e-05 -4.967 -4.961 0.006 29.09
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 1.691e-06 1.715e-06 -5.772 -5.766 0.006 2.13
CO3-2 1.416e-06 6.324e-07 -5.849 -6.199 -0.350 -4.67
NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.14
FeHCO3+ 8.400e-10 6.803e-10 -9.076 -9.167 -0.092 (0)
FeCO3 3.976e-10 4.033e-10 -9.401 -9.394 0.006 (0)
Ca 1.618e-02
Ca+2 1.168e-02 5.238e-03 -1.933 -2.281 -0.348 -17.57
CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50
CaHCO3+ 2.078e-05 1.710e-05 -4.682 -4.767 -0.085 9.81
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.651e-08 4.576e-08 -7.248 -7.339 -0.092 (0)
CaHSO4+ 6.988e-10 5.659e-10 -9.156 -9.247 -0.092 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27
FeCl+ 5.447e-10 4.411e-10 -9.264 -9.355 -0.092 (0)
FeCl+2 5.672e-25 2.486e-25 -24.246 -24.604 -0.358 (0)
FeCl2+ 1.641e-26 1.335e-26 -25.785 -25.875 -0.090 (0)
FeCl3 1.582e-29 1.605e-29 -28.801 -28.795 0.006 (0)
Fe(2) 8.300e-08
Fe+2 5.798e-08 2.658e-08 -7.237 -7.575 -0.339 -21.57
FeSO4 2.270e-08 2.302e-08 -7.644 -7.638 0.006 (0)
FeHCO3+ 8.400e-10 6.803e-10 -9.076 -9.167 -0.092 (0)
FeCl+ 5.447e-10 4.411e-10 -9.264 -9.355 -0.092 (0)
FeOH+ 5.438e-10 4.425e-10 -9.265 -9.354 -0.090 (0)
FeCO3 3.976e-10 4.033e-10 -9.401 -9.394 0.006 (0)
Fe(OH)2 1.955e-13 1.983e-13 -12.709 -12.703 0.006 (0)
FeHSO4+ 3.546e-15 2.872e-15 -14.450 -14.542 -0.092 (0)
Fe(OH)3- 4.766e-16 3.878e-16 -15.322 -15.411 -0.090 (0)
Fe(HS)2 1.443e-18 1.464e-18 -17.841 -17.835 0.006 (0)
Fe(HS)3- 4.893e-26 3.962e-26 -25.310 -25.402 -0.092 (0)
Fe(3) 3.371e-14
Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0)
Fe(OH)2+ 4.963e-15 4.057e-15 -14.304 -14.392 -0.088 (0)
Fe(OH)4- 1.616e-15 1.321e-15 -14.792 -14.879 -0.088 (0)
FeOH+2 5.310e-19 2.328e-19 -18.275 -18.633 -0.358 (0)
FeSO4+ 4.494e-23 3.657e-23 -22.347 -22.437 -0.090 (0)
Fe(SO4)2- 4.811e-24 3.896e-24 -23.318 -23.409 -0.092 (0)
Fe+3 3.093e-24 6.848e-25 -23.510 -24.164 -0.655 (0)
FeCl+2 5.672e-25 2.486e-25 -24.246 -24.604 -0.358 (0)
FeCl2+ 1.641e-26 1.335e-26 -25.785 -25.875 -0.090 (0)
FeCl3 1.582e-29 1.605e-29 -28.801 -28.795 0.006 (0)
FeHSO4+2 4.321e-30 1.858e-30 -29.364 -29.731 -0.366 (0)
Fe2(OH)2+4 4.263e-35 1.458e-36 -34.370 -35.836 -1.466 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.618 -47.908 -2.290 (0)
H(0) 6.909e-12
H2 3.455e-12 3.503e-12 -11.462 -11.456 0.006 28.61
Na 1.500e-02
Na+ 1.464e-02 1.191e-02 -1.834 -1.924 -0.090 -1.16
NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 19.16
NaHCO3 1.691e-06 1.715e-06 -5.772 -5.766 0.006 2.13
NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.14
NaOH 6.260e-19 6.348e-19 -18.203 -18.197 0.006 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.476 -69.470 0.006 30.40
S(-2) 3.522e-10
HS- 3.115e-10 2.486e-10 -9.507 -9.605 -0.098 20.81
H2S 4.067e-11 4.125e-11 -10.391 -10.385 0.006 37.16
S-2 3.609e-15 1.582e-15 -14.443 -14.801 -0.358 (0)
Fe(HS)2 1.443e-18 1.464e-18 -17.841 -17.835 0.006 (0)
Fe(HS)3- 4.893e-26 3.962e-26 -25.310 -25.402 -0.092 (0)
S(6) 1.600e-02
SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 14.82
CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50
NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 19.16
FeSO4 2.270e-08 2.302e-08 -7.644 -7.638 0.006 (0)
HSO4- 1.110e-08 8.986e-09 -7.955 -8.046 -0.092 40.47
CaHSO4+ 6.988e-10 5.659e-10 -9.156 -9.247 -0.092 (0)
FeHSO4+ 3.546e-15 2.872e-15 -14.450 -14.542 -0.092 (0)
FeSO4+ 4.494e-23 3.657e-23 -22.347 -22.437 -0.090 (0)
Fe(SO4)2- 4.811e-24 3.896e-24 -23.318 -23.409 -0.092 (0)
FeHSO4+2 4.321e-30 1.858e-30 -29.364 -29.731 -0.366 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.32 -4.59 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.95 -13.79 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 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 -11.46 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.33 -17.33 -7.99 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 -7.68 -9.89 -2.21 FeSO4:7H2O
O2(g) -66.58 -69.47 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.88 -13.77 -10.89 FeCO3
Sulfur -6.96 -2.08 4.88 S
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 -4.96 -1.46 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 9.549e-03 9.549e-03
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.553e-04 3.551e-04
Ca 1.730e-02 1.729e-02
Cl 2.501e-02 2.500e-02
Fe 8.858e-08 8.854e-08
Na 2.501e-02 2.500e-02
S 1.713e-02 1.712e-02
----------------------------Description of solution----------------------------
pH = 7.716 Charge balance
pe = -3.561 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 5121
Density (g/cm3) = 1.00041
Volume (L) = 1.00405
Activity of water = 0.999
Ionic strength = 7.439e-02
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 3.524e-04
Total CO2 (mol/kg) = 3.553e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.166e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109609e+02
Total O = 5.554981e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.707e-07 5.256e-07 -6.173 -6.279 -0.106 -3.80
H+ 2.296e-08 1.923e-08 -7.639 -7.716 -0.077 0.00
H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07
C(-4) 1.533e-14
CH4 1.533e-14 1.559e-14 -13.815 -13.807 0.007 32.22
C(4) 3.553e-04
HCO3- 3.133e-04 2.524e-04 -3.504 -3.598 -0.094 25.11
CaHCO3+ 2.135e-05 1.733e-05 -4.671 -4.761 -0.090 9.82
CO2 1.074e-05 1.093e-05 -4.969 -4.961 0.007 29.09
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60
NaHCO3 2.732e-06 2.780e-06 -5.563 -5.556 0.007 2.13
CO3-2 1.460e-06 6.155e-07 -5.836 -6.211 -0.375 -4.57
NaCO3- 2.812e-07 2.244e-07 -6.551 -6.649 -0.098 -0.05
FeHCO3+ 8.603e-10 6.866e-10 -9.065 -9.163 -0.098 (0)
FeCO3 3.948e-10 4.016e-10 -9.404 -9.396 0.007 (0)
Ca 1.730e-02
Ca+2 1.267e-02 5.382e-03 -1.897 -2.269 -0.372 -17.52
CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50
CaHCO3+ 2.135e-05 1.733e-05 -4.671 -4.761 -0.090 9.82
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60
CaOH+ 5.810e-08 4.638e-08 -7.236 -7.334 -0.098 (0)
CaHSO4+ 7.413e-10 5.916e-10 -9.130 -9.228 -0.098 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30
FeCl+ 9.267e-10 7.396e-10 -9.033 -9.131 -0.098 (0)
FeCl+2 1.028e-24 4.243e-25 -23.988 -24.372 -0.384 (0)
FeCl2+ 4.658e-26 3.734e-26 -25.332 -25.428 -0.096 (0)
FeCl3 7.230e-29 7.355e-29 -28.141 -28.133 0.007 (0)
Fe(2) 8.858e-08
Fe+2 6.258e-08 2.720e-08 -7.204 -7.565 -0.362 -21.52
FeSO4 2.325e-08 2.366e-08 -7.634 -7.626 0.007 (0)
FeCl+ 9.267e-10 7.396e-10 -9.033 -9.131 -0.098 (0)
FeHCO3+ 8.603e-10 6.866e-10 -9.065 -9.163 -0.098 (0)
FeOH+ 5.572e-10 4.467e-10 -9.254 -9.350 -0.096 (0)
FeCO3 3.948e-10 4.016e-10 -9.404 -9.396 0.007 (0)
Fe(OH)2 1.941e-13 1.974e-13 -12.712 -12.705 0.007 (0)
FeHSO4+ 3.747e-15 2.990e-15 -14.426 -14.524 -0.098 (0)
Fe(OH)3- 4.751e-16 3.808e-16 -15.323 -15.419 -0.096 (0)
Fe(HS)2 1.426e-18 1.451e-18 -17.846 -17.838 0.007 (0)
Fe(HS)3- 4.844e-26 3.866e-26 -25.315 -25.413 -0.098 (0)
Fe(3) 3.376e-14
Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0)
Fe(OH)2+ 5.102e-15 4.112e-15 -14.292 -14.386 -0.094 (0)
Fe(OH)4- 1.616e-15 1.303e-15 -14.791 -14.885 -0.094 (0)
FeOH+2 5.793e-19 2.391e-19 -18.237 -18.621 -0.384 (0)
FeSO4+ 4.772e-23 3.825e-23 -22.321 -22.417 -0.096 (0)
Fe(SO4)2- 5.127e-24 4.092e-24 -23.290 -23.388 -0.098 (0)
Fe+3 3.518e-24 7.133e-25 -23.454 -24.147 -0.693 (0)
FeCl+2 1.028e-24 4.243e-25 -23.988 -24.372 -0.384 (0)
FeCl2+ 4.658e-26 3.734e-26 -25.332 -25.428 -0.096 (0)
FeCl3 7.230e-29 7.355e-29 -28.141 -28.133 0.007 (0)
FeHSO4+2 4.854e-30 1.970e-30 -29.314 -29.706 -0.392 (0)
Fe2(OH)2+4 5.674e-35 1.539e-36 -34.246 -35.813 -1.567 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.431 -47.879 -2.448 (0)
H(0) 6.828e-12
H2 3.414e-12 3.473e-12 -11.467 -11.459 0.007 28.61
Na 2.501e-02
Na+ 2.441e-02 1.958e-02 -1.612 -1.708 -0.096 -1.14
NaSO4- 5.956e-04 4.800e-04 -3.225 -3.319 -0.094 19.27
NaHCO3 2.732e-06 2.780e-06 -5.563 -5.556 0.007 2.13
NaCO3- 2.812e-07 2.244e-07 -6.551 -6.649 -0.098 -0.05
NaOH 1.012e-18 1.029e-18 -17.995 -17.988 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.470 -69.463 0.007 30.40
S(-2) 3.527e-10
HS- 3.122e-10 2.447e-10 -9.506 -9.611 -0.106 20.83
H2S 4.044e-11 4.114e-11 -10.393 -10.386 0.007 37.16
S-2 3.722e-15 1.537e-15 -14.429 -14.813 -0.384 (0)
Fe(HS)2 1.426e-18 1.451e-18 -17.846 -17.838 0.007 (0)
Fe(HS)3- 4.844e-26 3.866e-26 -25.315 -25.413 -0.098 (0)
S(6) 1.713e-02
SO4-2 1.193e-02 4.890e-03 -1.923 -2.311 -0.387 14.92
CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50
NaSO4- 5.956e-04 4.800e-04 -3.225 -3.319 -0.094 19.27
FeSO4 2.325e-08 2.366e-08 -7.634 -7.626 0.007 (0)
HSO4- 1.146e-08 9.144e-09 -7.941 -8.039 -0.098 40.50
CaHSO4+ 7.413e-10 5.916e-10 -9.130 -9.228 -0.098 (0)
FeHSO4+ 3.747e-15 2.990e-15 -14.426 -14.524 -0.098 (0)
FeSO4+ 4.772e-23 3.825e-23 -22.321 -22.417 -0.096 (0)
Fe(SO4)2- 5.127e-24 4.092e-24 -23.290 -23.388 -0.098 (0)
FeHSO4+2 4.854e-30 1.970e-30 -29.314 -29.706 -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) -10.96 -13.81 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 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 0.00 -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) -9.34 -17.33 -7.99 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 -7.67 -9.88 -2.21 FeSO4:7H2O
O2(g) -66.57 -69.46 -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
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
------------------------------
End of Run after 0.02 Seconds.
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