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iphreeqc/phreeqc3-examples/ex5.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
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git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
2018-07-31 16:55:50 -06:00

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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 (<28>S/cm, 25<32>C) = 0
Density (g/cm<63>) = 0.99704
Volume (L) = 1.00297
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
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>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 cm<63>/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 -4.934e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.097e-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 9.803e-04 9.803e-04
Ca 4.934e-04 4.934e-04
Fe 2.047e-08 2.047e-08
S 6.288e-08 6.288e-08
----------------------------Description of solution----------------------------
pH = 8.279 Charge balance
pe = -4.943 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 94
Density (g/cm<63>) = 0.99711
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.463e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.867e-04
Total CO2 (mol/kg) = 9.803e-04
Temperature (<28>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 cm<63>/mol
OH- 2.010e-06 1.925e-06 -5.697 -5.716 -0.019 -4.10
H+ 5.474e-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) 5.385e-08
CH4 5.385e-08 5.386e-08 -7.269 -7.269 0.000 35.46
C(4) 9.803e-04
HCO3- 9.494e-04 9.103e-04 -3.023 -3.041 -0.018 24.69
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
CO3-2 9.607e-06 8.120e-06 -5.017 -5.090 -0.073 -5.25
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 4.940e-06 4.738e-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 4.934e-04
Ca+2 4.829e-04 4.080e-04 -3.316 -3.389 -0.073 -18.12
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 4.940e-06 4.738e-06 -5.306 -5.324 -0.018 9.68
CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019 (0)
CaSO4 3.484e-09 3.485e-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) 2.047e-08
Fe+2 1.577e-08 1.334e-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+ 8.371e-10 8.025e-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- 9.576e-15 9.180e-15 -14.019 -14.037 -0.018 (0)
Fe(HS)2 6.283e-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- 4.983e-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 2.090e-26 1.453e-26 -25.680 -25.838 -0.158 (0)
FeSO4+ 7.985e-30 7.655e-30 -29.098 -29.116 -0.018 (0)
Fe(SO4)2- 8.395e-36 8.044e-36 -35.076 -35.095 -0.019 (0)
FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.968 -0.074 (0)
Fe2(OH)2+4 1.699e-38 8.574e-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) 2.506e-09
HS- 2.400e-09 2.299e-09 -8.620 -8.638 -0.019 20.61
H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 37.16
S-2 6.254e-14 5.281e-14 -13.204 -13.277 -0.073 (0)
Fe(HS)2 6.283e-17 6.285e-17 -16.202 -16.202 0.000 (0)
Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0)
S(6) 6.037e-08
SO4-2 5.689e-08 4.803e-08 -7.245 -7.318 -0.073 14.54
CaSO4 3.484e-09 3.485e-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+ 7.985e-30 7.655e-30 -29.098 -29.116 -0.018 (0)
Fe(SO4)2- 8.395e-36 8.044e-36 -35.076 -35.095 -0.019 (0)
FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.968 -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) -8.93 -16.92 -7.99 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 1.425e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.269e-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 7.844e-04 7.844e-04
Ca 9.269e-04 9.269e-04
Cl 5.000e-04 5.000e-04
Fe 9.962e-09 9.962e-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 (<28>S/cm, 25<32>C) = 254
Density (g/cm<63>) = 0.99719
Volume (L) = 1.00298
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.608e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.872e-04
Total CO2 (mol/kg) = 7.844e-04
Temperature (<28>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 cm<63>/mol
OH- 1.600e-06 1.498e-06 -5.796 -5.824 -0.029 -4.08
H+ 7.173e-09 6.756e-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) 2.210e-12
CH4 2.210e-12 2.212e-12 -11.656 -11.655 0.000 35.46
C(4) 7.844e-04
HCO3- 7.550e-04 7.084e-04 -3.122 -3.150 -0.028 24.72
CO2 1.075e-05 1.076e-05 -4.969 -4.968 0.000 34.43
CaHCO3+ 6.485e-06 6.088e-06 -5.188 -5.215 -0.027 9.69
CO3-2 6.345e-06 4.917e-06 -5.198 -5.308 -0.111 -5.16
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
NaHCO3 1.861e-07 1.863e-07 -6.730 -6.730 0.000 1.80
NaCO3- 4.570e-08 4.282e-08 -7.340 -7.368 -0.028 -0.99
FeCO3 7.347e-10 7.353e-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 8.698e-04 6.737e-04 -3.061 -3.172 -0.111 -18.05
CaSO4 4.510e-05 4.514e-05 -4.346 -4.345 0.000 7.50
CaHCO3+ 6.485e-06 6.088e-06 -5.188 -5.215 -0.027 9.69
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 1.766e-08 1.655e-08 -7.753 -7.781 -0.028 (0)
CaHSO4+ 2.140e-12 2.005e-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+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0)
FeCl+2 5.638e-28 4.361e-28 -27.249 -27.360 -0.112 (0)
FeCl2+ 9.725e-31 9.120e-31 -30.012 -30.040 -0.028 (0)
FeCl3 4.267e-35 4.270e-35 -34.370 -34.370 0.000 (0)
Fe(2) 9.962e-09
Fe+2 8.023e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04
FeCO3 7.347e-10 7.353e-10 -9.134 -9.134 0.000 (0)
FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0)
FeSO4 4.173e-10 4.177e-10 -9.380 -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 3.676e-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+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0)
Fe(HS)2 5.027e-18 5.031e-18 -17.299 -17.298 0.000 (0)
Fe(HS)3- 5.565e-25 5.213e-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 3.718e-15 -14.402 -14.430 -0.028 (0)
Fe(OH)2+ 1.539e-15 1.444e-15 -14.813 -14.840 -0.028 (0)
FeOH+2 3.810e-20 2.947e-20 -19.419 -19.531 -0.112 (0)
FeSO4+ 1.359e-25 1.274e-25 -24.867 -24.895 -0.028 (0)
Fe+3 5.288e-26 3.084e-26 -25.277 -25.511 -0.234 (0)
Fe(SO4)2- 1.121e-27 1.050e-27 -26.950 -26.979 -0.028 (0)
FeCl+2 5.638e-28 4.361e-28 -27.249 -27.360 -0.112 (0)
FeCl2+ 9.725e-31 9.120e-31 -30.012 -30.040 -0.028 (0)
FeHSO4+2 2.993e-33 2.305e-33 -32.524 -32.637 -0.113 (0)
FeCl3 4.267e-35 4.270e-35 -34.370 -34.370 0.000 (0)
Fe2(OH)2+4 6.643e-38 2.338e-38 -37.178 -37.631 -0.454 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.152 -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+ 4.988e-04 4.676e-04 -3.302 -3.330 -0.028 -1.44
NaSO4- 9.412e-07 8.831e-07 -6.026 -6.054 -0.028 13.98
NaHCO3 1.861e-07 1.863e-07 -6.730 -6.730 0.000 1.80
NaCO3- 4.570e-08 4.282e-08 -7.340 -7.368 -0.028 -0.99
NaOH 7.000e-20 7.005e-20 -19.155 -19.155 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- 1.017e-09 9.516e-10 -8.993 -9.022 -0.029 20.63
H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 37.16
S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.112 (0)
Fe(HS)2 5.027e-18 5.031e-18 -17.299 -17.298 0.000 (0)
Fe(HS)3- 5.565e-25 5.213e-25 -24.255 -24.283 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.873e-04 3.768e-04 -3.312 -3.424 -0.112 14.62
CaSO4 4.510e-05 4.514e-05 -4.346 -4.345 0.000 7.50
NaSO4- 9.412e-07 8.831e-07 -6.026 -6.054 -0.028 13.98
FeSO4 4.173e-10 4.177e-10 -9.380 -9.379 0.000 18.97
HSO4- 2.642e-10 2.475e-10 -9.578 -9.606 -0.028 40.30
CaHSO4+ 2.140e-12 2.005e-12 -11.670 -11.698 -0.028 (0)
FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0)
FeSO4+ 1.359e-25 1.274e-25 -24.867 -24.895 -0.028 (0)
Fe(SO4)2- 1.121e-27 1.050e-27 -26.950 -26.979 -0.028 (0)
FeHSO4+2 2.993e-33 2.305e-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) -9.20 -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 -9.42 -11.63 -2.21 FeSO4:7H2O
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
**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 (<28>S/cm, 25<32>C) = 863
Density (g/cm<63>) = 0.99755
Volume (L) = 1.00300
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.225e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.387e-04
Total CO2 (mol/kg) = 5.395e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = -1.150e-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 cm<63>/mol
OH- 1.083e-06 9.655e-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) 2.070e-13
CH4 2.070e-13 2.076e-13 -12.684 -12.683 0.001 35.46
C(4) 5.395e-04
HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.78
CO2 1.073e-05 1.076e-05 -4.969 -4.968 0.001 34.43
CaHCO3+ 1.051e-05 9.446e-06 -4.978 -5.025 -0.046 9.73
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CO3-2 3.154e-06 2.043e-06 -5.501 -5.690 -0.189 -4.97
NaHCO3 5.686e-07 5.702e-07 -6.245 -6.244 0.001 1.80
NaCO3- 9.455e-08 8.448e-08 -7.024 -7.073 -0.049 -0.90
FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0)
FeCO3 5.455e-10 5.471e-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 1.622e-03 -2.601 -2.790 -0.189 -17.90
CaSO4 4.136e-04 4.147e-04 -3.383 -3.382 0.001 7.50
CaHCO3+ 1.051e-05 9.446e-06 -4.978 -5.025 -0.046 9.73
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.874e-08 2.567e-08 -7.542 -7.591 -0.049 (0)
CaHSO4+ 3.198e-11 2.858e-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+ 3.847e-11 3.437e-11 -10.415 -10.464 -0.049 (0)
FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0)
FeCl2+ 8.626e-29 7.727e-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 1.117e-08 -7.767 -7.952 -0.185 -21.90
FeSO4 2.847e-09 2.855e-09 -8.546 -8.544 0.001 18.97
FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0)
FeCO3 5.455e-10 5.471e-10 -9.263 -9.262 0.001 (0)
FeOH+ 3.760e-10 3.368e-10 -9.425 -9.473 -0.048 (0)
FeCl+ 3.847e-11 3.437e-11 -10.415 -10.464 -0.049 (0)
Fe(OH)2 2.727e-13 2.734e-13 -12.564 -12.563 0.001 (0)
Fe(OH)3- 1.082e-15 9.691e-16 -14.966 -15.014 -0.048 (0)
FeHSO4+ 2.202e-16 1.967e-16 -15.657 -15.706 -0.049 (0)
Fe(HS)2 2.776e-18 2.784e-18 -17.557 -17.555 0.001 (0)
Fe(HS)3- 1.795e-25 1.604e-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- 2.671e-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+ 2.028e-24 1.817e-24 -23.693 -23.741 -0.048 (0)
Fe+3 2.781e-25 1.152e-25 -24.556 -24.939 -0.383 (0)
Fe(SO4)2- 6.397e-26 5.715e-26 -25.194 -25.243 -0.049 (0)
FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0)
FeCl2+ 8.626e-29 7.727e-29 -28.064 -28.112 -0.048 (0)
FeHSO4+2 8.003e-32 5.099e-32 -31.097 -31.293 -0.196 (0)
FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0)
Fe2(OH)2+4 8.224e-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 6.645e-12 6.664e-12 -11.178 -11.176 0.001 28.61
Na 2.500e-03
Na+ 2.482e-03 2.221e-03 -2.605 -2.653 -0.048 -1.36
NaSO4- 1.785e-05 1.601e-05 -4.748 -4.796 -0.047 14.42
NaHCO3 5.686e-07 5.702e-07 -6.245 -6.244 0.001 1.80
NaCO3- 9.455e-08 8.448e-08 -7.024 -7.073 -0.049 -0.90
NaOH 2.138e-19 2.144e-19 -18.670 -18.669 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.029 -70.028 0.001 30.40
S(-2) 6.419e-10
HS- 5.936e-10 5.290e-10 -9.227 -9.277 -0.050 20.68
H2S 4.834e-11 4.848e-11 -10.316 -10.314 0.001 37.16
S-2 9.463e-15 6.095e-15 -14.024 -14.215 -0.191 (0)
Fe(HS)2 2.776e-18 2.784e-18 -17.557 -17.555 0.001 (0)
Fe(HS)3- 1.795e-25 1.604e-25 -24.746 -24.795 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 14.81
CaSO4 4.136e-04 4.147e-04 -3.383 -3.382 0.001 7.50
NaSO4- 1.785e-05 1.601e-05 -4.748 -4.796 -0.047 14.42
FeSO4 2.847e-09 2.855e-09 -8.546 -8.544 0.001 18.97
HSO4- 1.640e-09 1.466e-09 -8.785 -8.834 -0.049 40.35
CaHSO4+ 3.198e-11 2.858e-11 -10.495 -10.544 -0.049 (0)
FeHSO4+ 2.202e-16 1.967e-16 -15.657 -15.706 -0.049 (0)
FeSO4+ 2.028e-24 1.817e-24 -23.693 -23.741 -0.048 (0)
Fe(SO4)2- 6.397e-26 5.715e-26 -25.194 -25.243 -0.049 (0)
FeHSO4+2 8.003e-32 5.099e-32 -31.097 -31.293 -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) -9.26 -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 -8.59 -10.79 -2.21 FeSO4:7H2O
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
**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 4.510e-04 4.510e-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 (<28>S/cm, 25<32>C) = 1562
Density (g/cm<63>) = 0.99801
Volume (L) = 1.00303
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.254e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.491e-04
Total CO2 (mol/kg) = 4.510e-04
Temperature (<28>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 cm<63>/mol
OH- 8.937e-07 7.689e-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) 7.425e-14
CH4 7.425e-14 7.463e-14 -13.129 -13.127 0.002 35.46
C(4) 4.510e-04
HCO3- 4.179e-04 3.636e-04 -3.379 -3.439 -0.060 24.84
CaHCO3+ 1.359e-05 1.186e-05 -4.867 -4.926 -0.059 9.76
CO2 1.070e-05 1.076e-05 -4.970 -4.968 0.002 34.43
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CO3-2 2.262e-06 1.296e-06 -5.646 -5.887 -0.242 -4.81
NaHCO3 8.714e-07 8.760e-07 -6.060 -6.058 0.002 1.80
NaCO3- 1.196e-07 1.034e-07 -6.922 -6.986 -0.063 -0.82
FeHCO3+ 6.513e-10 5.632e-10 -9.186 -9.249 -0.063 (0)
FeCO3 4.790e-10 4.815e-10 -9.320 -9.317 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 4.463e-03 2.556e-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+ 1.359e-05 1.186e-05 -4.867 -4.926 -0.059 9.76
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CaOH+ 3.727e-08 3.223e-08 -7.429 -7.492 -0.063 (0)
CaHSO4+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19
FeCl+ 1.066e-10 9.214e-11 -9.972 -10.036 -0.063 (0)
FeCl+2 5.224e-26 2.967e-26 -25.282 -25.528 -0.246 (0)
FeCl2+ 6.579e-28 5.711e-28 -27.182 -27.243 -0.061 (0)
FeCl3 2.448e-31 2.461e-31 -30.611 -30.609 0.002 (0)
Fe(2) 3.488e-08
Fe+2 2.669e-08 1.549e-08 -7.574 -7.810 -0.236 -21.80
FeSO4 6.520e-09 6.554e-09 -8.186 -8.183 0.002 18.97
FeHCO3+ 6.513e-10 5.632e-10 -9.186 -9.249 -0.063 (0)
FeCO3 4.790e-10 4.815e-10 -9.320 -9.317 0.002 (0)
FeOH+ 4.286e-10 3.721e-10 -9.368 -9.429 -0.061 (0)
FeCl+ 1.066e-10 9.214e-11 -9.972 -10.036 -0.063 (0)
Fe(OH)2 2.394e-13 2.406e-13 -12.621 -12.619 0.002 (0)
Fe(OH)3- 7.823e-16 6.791e-16 -15.107 -15.168 -0.061 (0)
FeHSO4+ 6.556e-16 5.669e-16 -15.183 -15.247 -0.063 (0)
Fe(HS)2 2.145e-18 2.156e-18 -17.669 -17.666 0.002 (0)
Fe(HS)3- 1.073e-25 9.278e-26 -24.969 -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+ 3.234e-15 2.813e-15 -14.490 -14.551 -0.060 (0)
Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.720 -0.060 (0)
FeOH+2 1.969e-19 1.118e-19 -18.706 -18.951 -0.246 (0)
FeSO4+ 6.852e-24 5.948e-24 -23.164 -23.226 -0.061 (0)
Fe+3 6.843e-25 2.280e-25 -24.165 -24.642 -0.477 (0)
Fe(SO4)2- 3.581e-25 3.097e-25 -24.446 -24.509 -0.063 (0)
FeCl+2 5.224e-26 2.967e-26 -25.282 -25.528 -0.246 (0)
FeCl2+ 6.579e-28 5.711e-28 -27.182 -27.243 -0.061 (0)
FeHSO4+2 3.749e-31 2.096e-31 -30.426 -30.679 -0.253 (0)
FeCl3 2.448e-31 2.461e-31 -30.611 -30.609 0.002 (0)
Fe2(OH)2+4 3.445e-36 3.366e-37 -35.463 -36.473 -1.010 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.578 (0)
H(0) 1.027e-11
H2 5.133e-12 5.160e-12 -11.290 -11.287 0.002 28.61
Na 5.000e-03
Na+ 4.940e-03 4.284e-03 -2.306 -2.368 -0.062 -1.31
NaSO4- 5.873e-05 5.109e-05 -4.231 -4.292 -0.060 14.77
NaHCO3 8.714e-07 8.760e-07 -6.060 -6.058 0.002 1.80
NaCO3- 1.196e-07 1.034e-07 -6.922 -6.986 -0.063 -0.82
NaOH 3.277e-19 3.294e-19 -18.484 -18.482 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.808 -69.806 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 4.523e-11 4.547e-11 -10.345 -10.342 0.002 37.16
S-2 6.387e-15 3.627e-15 -14.195 -14.440 -0.246 (0)
Fe(HS)2 2.145e-18 2.156e-18 -17.669 -17.666 0.002 (0)
Fe(HS)3- 1.073e-25 9.278e-26 -24.969 -25.033 -0.063 (0)
S(6) 5.333e-03
SO4-2 4.199e-03 2.380e-03 -2.377 -2.624 -0.247 14.96
CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50
NaSO4- 5.873e-05 5.109e-05 -4.231 -4.292 -0.060 14.77
FeSO4 6.520e-09 6.554e-09 -8.186 -8.183 0.002 18.97
HSO4- 3.520e-09 3.044e-09 -8.453 -8.517 -0.063 40.39
CaHSO4+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0)
FeHSO4+ 6.556e-16 5.669e-16 -15.183 -15.247 -0.063 (0)
FeSO4+ 6.852e-24 5.948e-24 -23.164 -23.226 -0.061 (0)
Fe(SO4)2- 3.581e-25 3.097e-25 -24.446 -24.509 -0.063 (0)
FeHSO4+2 3.749e-31 2.096e-31 -30.426 -30.679 -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) -9.29 -17.28 -7.99 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 -8.23 -10.43 -2.21 FeSO4:7H2O
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
**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 3.506e-04 3.506e-04
Ca 1.618e-02 1.617e-02
Cl 1.500e-02 1.500e-02
Fe 8.188e-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 (<28>S/cm, 25<32>C) = 4056
Density (g/cm<63>) = 0.99985
Volume (L) = 1.00316
Activity of water = 0.999
Ionic strength (mol/kgw) = 6.087e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.478e-04
Total CO2 (mol/kg) = 3.506e-04
Temperature (<28>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 cm<63>/mol
OH- 6.730e-07 5.370e-07 -6.172 -6.270 -0.098 -3.84
H+ 2.226e-08 1.883e-08 -7.652 -7.725 -0.073 0.00
H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07
C(-4) 1.593e-14
CH4 1.593e-14 1.615e-14 -13.798 -13.792 0.006 35.46
C(4) 3.506e-04
HCO3- 3.106e-04 2.539e-04 -3.508 -3.595 -0.088 25.02
CaHCO3+ 2.062e-05 1.697e-05 -4.686 -4.770 -0.085 9.81
CO2 1.061e-05 1.076e-05 -4.974 -4.968 0.006 34.43
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 1.678e-06 1.701e-06 -5.775 -5.769 0.006 1.80
CO3-2 1.416e-06 6.324e-07 -5.849 -6.199 -0.350 -4.43
NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.55
FeHCO3+ 8.222e-10 6.659e-10 -9.085 -9.177 -0.092 (0)
FeCO3 3.923e-10 3.978e-10 -9.406 -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 1.168e-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+ 2.062e-05 1.697e-05 -4.686 -4.770 -0.085 9.81
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.695e-08 4.612e-08 -7.244 -7.336 -0.092 (0)
CaHSO4+ 6.933e-10 5.614e-10 -9.159 -9.251 -0.092 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27
FeCl+ 5.373e-10 4.351e-10 -9.270 -9.361 -0.092 (0)
FeCl+2 5.539e-25 2.428e-25 -24.257 -24.615 -0.358 (0)
FeCl2+ 1.602e-26 1.304e-26 -25.795 -25.885 -0.090 (0)
FeCl3 1.546e-29 1.567e-29 -28.811 -28.805 0.006 (0)
Fe(2) 8.188e-08
Fe+2 5.719e-08 2.622e-08 -7.243 -7.581 -0.339 -21.59
FeSO4 2.239e-08 2.271e-08 -7.650 -7.644 0.006 18.97
FeHCO3+ 8.222e-10 6.659e-10 -9.085 -9.177 -0.092 (0)
FeOH+ 5.407e-10 4.400e-10 -9.267 -9.357 -0.090 (0)
FeCl+ 5.373e-10 4.351e-10 -9.270 -9.361 -0.092 (0)
FeCO3 3.923e-10 3.978e-10 -9.406 -9.400 0.006 (0)
Fe(OH)2 1.959e-13 1.987e-13 -12.708 -12.702 0.006 (0)
FeHSO4+ 3.471e-15 2.811e-15 -14.460 -14.551 -0.092 (0)
Fe(OH)3- 4.813e-16 3.916e-16 -15.318 -15.407 -0.090 (0)
Fe(HS)2 1.450e-18 1.470e-18 -17.839 -17.833 0.006 (0)
Fe(HS)3- 4.957e-26 4.014e-26 -25.305 -25.396 -0.092 (0)
Fe(3) 3.369e-14
Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0)
Fe(OH)2+ 4.924e-15 4.026e-15 -14.308 -14.395 -0.088 (0)
Fe(OH)4- 1.629e-15 1.331e-15 -14.788 -14.876 -0.088 (0)
FeOH+2 5.227e-19 2.291e-19 -18.282 -18.640 -0.358 (0)
FeSO4+ 4.390e-23 3.572e-23 -22.358 -22.447 -0.090 (0)
Fe(SO4)2- 4.699e-24 3.806e-24 -23.328 -23.420 -0.092 (0)
Fe+3 3.021e-24 6.689e-25 -23.520 -24.175 -0.655 (0)
FeCl+2 5.539e-25 2.428e-25 -24.257 -24.615 -0.358 (0)
FeCl2+ 1.602e-26 1.304e-26 -25.795 -25.885 -0.090 (0)
FeCl3 1.546e-29 1.567e-29 -28.811 -28.805 0.006 (0)
FeHSO4+2 4.188e-30 1.801e-30 -29.378 -29.744 -0.366 (0)
Fe2(OH)2+4 4.131e-35 1.413e-36 -34.384 -35.850 -1.466 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.925 -2.290 (0)
H(0) 6.938e-12
H2 3.469e-12 3.518e-12 -11.460 -11.454 0.006 28.61
Na 1.500e-02
Na+ 1.464e-02 1.191e-02 -1.834 -1.924 -0.090 -1.18
NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 15.66
NaHCO3 1.678e-06 1.701e-06 -5.775 -5.769 0.006 1.80
NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.55
NaOH 6.309e-19 6.398e-19 -18.200 -18.194 0.006 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.480 -69.473 0.006 30.40
S(-2) 3.550e-10
HS- 3.143e-10 2.508e-10 -9.503 -9.601 -0.098 20.81
H2S 4.071e-11 4.129e-11 -10.390 -10.384 0.006 37.16
S-2 3.670e-15 1.609e-15 -14.435 -14.794 -0.358 (0)
Fe(HS)2 1.450e-18 1.470e-18 -17.839 -17.833 0.006 (0)
Fe(HS)3- 4.957e-26 4.014e-26 -25.305 -25.396 -0.092 (0)
S(6) 1.600e-02
SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 15.32
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 15.66
FeSO4 2.239e-08 2.271e-08 -7.650 -7.644 0.006 18.97
HSO4- 1.101e-08 8.916e-09 -7.958 -8.050 -0.092 40.47
CaHSO4+ 6.933e-10 5.614e-10 -9.159 -9.251 -0.092 (0)
FeHSO4+ 3.471e-15 2.811e-15 -14.460 -14.551 -0.092 (0)
FeSO4+ 4.390e-23 3.572e-23 -22.358 -22.447 -0.090 (0)
Fe(SO4)2- 4.699e-24 3.806e-24 -23.328 -23.420 -0.092 (0)
FeHSO4+2 4.188e-30 1.801e-30 -29.378 -29.744 -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) -10.99 -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) -9.33 -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 -7.69 -9.90 -2.21 FeSO4:7H2O
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
**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 9.591e-03 9.591e-03
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.527e-04 3.526e-04
Ca 1.726e-02 1.725e-02
Cl 2.501e-02 2.500e-02
Fe 8.721e-08 8.717e-08
Na 2.501e-02 2.500e-02
S 1.708e-02 1.708e-02
----------------------------Description of solution----------------------------
pH = 7.720 Charge balance
pe = -3.566 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 5259
Density (g/cm<63>) = 1.00041
Volume (L) = 1.00294
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.428e-02
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 3.501e-04
Total CO2 (mol/kg) = 3.527e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = -1.165e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109607e+02
Total O = 5.554955e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 6.765e-07 5.302e-07 -6.170 -6.276 -0.106 -3.80
H+ 2.276e-08 1.907e-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) 1.540e-14
CH4 1.540e-14 1.566e-14 -13.813 -13.805 0.007 35.46
C(4) 3.527e-04
HCO3- 3.110e-04 2.507e-04 -3.507 -3.601 -0.094 25.08
CaHCO3+ 2.116e-05 1.718e-05 -4.674 -4.765 -0.090 9.82
CO2 1.058e-05 1.076e-05 -4.976 -4.968 0.007 34.43
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60
NaHCO3 2.714e-06 2.761e-06 -5.566 -5.559 0.007 1.80
CO3-2 1.462e-06 6.166e-07 -5.835 -6.210 -0.375 -4.33
NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46
FeHCO3+ 8.417e-10 6.718e-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 1.726e-02
Ca+2 1.265e-02 5.372e-03 -1.898 -2.270 -0.372 -17.52
CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50
CaHCO3+ 2.116e-05 1.718e-05 -4.674 -4.765 -0.090 9.82
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60
CaOH+ 5.850e-08 4.670e-08 -7.233 -7.331 -0.098 (0)
CaHSO4+ 7.323e-10 5.846e-10 -9.135 -9.233 -0.098 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30
FeCl+ 9.131e-10 7.289e-10 -9.039 -9.137 -0.098 (0)
FeCl+2 1.001e-24 4.135e-25 -23.999 -24.384 -0.384 (0)
FeCl2+ 4.539e-26 3.639e-26 -25.343 -25.439 -0.096 (0)
FeCl3 7.047e-29 7.169e-29 -28.152 -28.145 0.007 (0)
Fe(2) 8.721e-08
Fe+2 6.164e-08 2.680e-08 -7.210 -7.572 -0.362 -21.54
FeSO4 2.287e-08 2.327e-08 -7.641 -7.633 0.007 18.97
FeCl+ 9.131e-10 7.289e-10 -9.039 -9.137 -0.098 (0)
FeHCO3+ 8.417e-10 6.718e-10 -9.075 -9.173 -0.098 (0)
FeOH+ 5.538e-10 4.439e-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+ 3.653e-15 2.916e-15 -14.437 -14.535 -0.098 (0)
Fe(OH)3- 4.804e-16 3.851e-16 -15.318 -15.414 -0.096 (0)
Fe(HS)2 1.434e-18 1.459e-18 -17.844 -17.836 0.007 (0)
Fe(HS)3- 4.917e-26 3.925e-26 -25.308 -25.406 -0.098 (0)
Fe(3) 3.373e-14
Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0)
Fe(OH)2+ 5.058e-15 4.076e-15 -14.296 -14.390 -0.094 (0)
Fe(OH)4- 1.630e-15 1.314e-15 -14.788 -14.881 -0.094 (0)
FeOH+2 5.691e-19 2.350e-19 -18.245 -18.629 -0.384 (0)
FeSO4+ 4.641e-23 3.720e-23 -22.333 -22.429 -0.096 (0)
Fe(SO4)2- 4.978e-24 3.974e-24 -23.303 -23.401 -0.098 (0)
Fe+3 3.426e-24 6.949e-25 -23.465 -24.158 -0.693 (0)
FeCl+2 1.001e-24 4.135e-25 -23.999 -24.384 -0.384 (0)
FeCl2+ 4.539e-26 3.639e-26 -25.343 -25.439 -0.096 (0)
FeCl3 7.047e-29 7.169e-29 -28.152 -28.145 0.007 (0)
FeHSO4+2 4.678e-30 1.899e-30 -29.330 -29.721 -0.391 (0)
Fe2(OH)2+4 5.471e-35 1.487e-36 -34.262 -35.828 -1.566 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.451 -47.898 -2.447 (0)
H(0) 6.863e-12
H2 3.431e-12 3.491e-12 -11.465 -11.457 0.007 28.61
Na 2.501e-02
Na+ 2.441e-02 1.958e-02 -1.612 -1.708 -0.096 -1.15
NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90
NaHCO3 2.714e-06 2.761e-06 -5.566 -5.559 0.007 1.80
NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46
NaOH 1.021e-18 1.038e-18 -17.991 -17.984 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) 3.558e-10
HS- 3.153e-10 2.471e-10 -9.501 -9.607 -0.106 20.83
H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 37.16
S-2 3.791e-15 1.565e-15 -14.421 -14.805 -0.384 (0)
Fe(HS)2 1.434e-18 1.459e-18 -17.844 -17.836 0.007 (0)
Fe(HS)3- 4.917e-26 3.925e-26 -25.308 -25.406 -0.098 (0)
S(6) 1.708e-02
SO4-2 1.190e-02 4.882e-03 -1.924 -2.311 -0.387 15.42
CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50
NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90
FeSO4 2.287e-08 2.327e-08 -7.641 -7.633 0.007 18.97
HSO4- 1.134e-08 9.050e-09 -7.945 -8.043 -0.098 40.50
CaHSO4+ 7.323e-10 5.846e-10 -9.135 -9.233 -0.098 (0)
FeHSO4+ 3.653e-15 2.916e-15 -14.437 -14.535 -0.098 (0)
FeSO4+ 4.641e-23 3.720e-23 -22.333 -22.429 -0.096 (0)
Fe(SO4)2- 4.978e-24 3.974e-24 -23.303 -23.401 -0.098 (0)
FeHSO4+2 4.678e-30 1.899e-30 -29.330 -29.721 -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) -9.33 -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 -7.68 -9.89 -2.21 FeSO4:7H2O
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
**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.
------------------------------------
------------------------------
End of Run after 0.02 Seconds.
------------------------------
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