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Input file: ../examples/ex9
Output file: ex9.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 9.--Kinetically controlled oxidation of ferrous
iron. Decoupled valence states of iron.
SOLUTION_MASTER_SPECIES
Fe_di Fe_di+2 0.0 Fe_di 55.847
Fe_tri Fe_tri+3 0.0 Fe_tri 55.847
SOLUTION_SPECIES
Fe_di+2 = Fe_di+2
log_k 0.0
Fe_tri+3 = Fe_tri+3
log_k 0.0
Fe_di+2 + H2O = Fe_diOH+ + H+
log_k -9.5
delta_h 13.20 kcal
Fe_di+2 + Cl- = Fe_diCl+
log_k 0.14
Fe_di+2 + CO3-2 = Fe_diCO3
log_k 4.38
Fe_di+2 + HCO3- = Fe_diHCO3+
log_k 2.0
Fe_di+2 + SO4-2 = Fe_diSO4
log_k 2.25
delta_h 3.230 kcal
Fe_di+2 + HSO4- = Fe_diHSO4+
log_k 1.08
Fe_di+2 + 2HS- = Fe_di(HS)2
log_k 8.95
Fe_di+2 + 3HS- = Fe_di(HS)3-
log_k 10.987
Fe_di+2 + HPO4-2 = Fe_diHPO4
log_k 3.6
Fe_di+2 + H2PO4- = Fe_diH2PO4+
log_k 2.7
Fe_di+2 + F- = Fe_diF+
log_k 1.0
Fe_tri+3 + H2O = Fe_triOH+2 + H+
log_k -2.19
delta_h 10.4 kcal
Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+
log_k -5.67
delta_h 17.1 kcal
Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+
log_k -12.56
delta_h 24.8 kcal
Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+
log_k -21.6
delta_h 31.9 kcal
2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+
log_k -2.95
delta_h 13.5 kcal
3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+
log_k -6.3
delta_h 14.3 kcal
Fe_tri+3 + Cl- = Fe_triCl+2
log_k 1.48
delta_h 5.6 kcal
Fe_tri+3 + 2 Cl- = Fe_triCl2+
log_k 2.13
Fe_tri+3 + 3 Cl- = Fe_triCl3
log_k 1.13
Fe_tri+3 + SO4-2 = Fe_triSO4+
log_k 4.04
delta_h 3.91 kcal
Fe_tri+3 + HSO4- = Fe_triHSO4+2
log_k 2.48
Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2-
log_k 5.38
delta_h 4.60 kcal
Fe_tri+3 + HPO4-2 = Fe_triHPO4+
log_k 5.43
delta_h 5.76 kcal
Fe_tri+3 + H2PO4- = Fe_triH2PO4+2
log_k 5.43
Fe_tri+3 + F- = Fe_triF+2
log_k 6.2
delta_h 2.7 kcal
Fe_tri+3 + 2 F- = Fe_triF2+
log_k 10.8
delta_h 4.8 kcal
Fe_tri+3 + 3 F- = Fe_triF3
log_k 14.0
delta_h 5.4 kcal
PHASES
Goethite
Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
log_k -1.0
END
-----
TITLE
-----
Example 9.--Kinetically controlled oxidation of ferrous
iron. Decoupled valence states of iron.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
PRINT
warnings 0
SOLUTION 1
pH 7.0
pe 10.0 O2(g) -0.67
Fe_di 0.1
Na 10.
Cl 10. charge
EQUILIBRIUM_PHASES 1
O2(g) -0.67
RATES
Fe_di_ox
start
10 Fe_di = TOT("Fe_di")
20 if (Fe_di <= 0) then goto 200
30 p_o2 = SR("O2(g)")
40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME
200 SAVE moles
end
KINETICS 1
Fe_di_ox
formula Fe_di -1.0 Fe_tri 1.0
steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5
step_divide 1e-4
INCREMENTAL_REACTIONS true
SELECTED_OUTPUT
file ex9.sel
reset false
USER_PUNCH
headings Days Fe(2) Fe(3) pH si_goethite
10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite")
USER_GRAPH Example 9
-headings _time_ Fe(2) Fe(3) pH
-chart_title "Oxidation of Ferrous Iron"
-axis_titles "Time, in days" "Micromole per kilogram water" "pH"
-axis_scale secondary_y_axis 4.0 7.0 1.0 0.5
-start
10 GRAPH_X TOTAL_TIME / 3600 / 24
20 GRAPH_Y TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6
30 GRAPH_SY -LA("H+")
-end
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02 Charge balance
Fe_di 1.000e-04 1.000e-04
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.629 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 1190
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.310e-07
Temperature (°C) = 25.00
Electrical balance (eq) = 5.948e-19
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
Total O = 5.550676e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.126e-07 1.012e-07 -6.949 -6.995 -0.046 -4.03
H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0)
HCl 3.129e-10 3.160e-10 -9.505 -9.500 0.004 (0)
Fe_di 1.000e-04
Fe_di+2 9.886e-05 6.507e-05 -4.005 -4.187 -0.182 (0)
Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0)
Fe_diOH+ 2.284e-07 2.057e-07 -6.641 -6.687 -0.045 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**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.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 100 seconds (Incremented time: 100 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.067e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.893e-05 9.893e-05
Fe_tri 1.067e-06 1.067e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 6.045 Charge balance
pe = 14.585 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.298e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 8.209e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 (195 overall)
Total H = 1.110124e+02
Total O = 5.550676e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.887e-07 9.021e-07 -6.005 -6.045 -0.040 0.00
OH- 1.248e-08 1.122e-08 -7.904 -7.950 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0)
HCl 2.822e-09 2.851e-09 -8.549 -8.545 0.004 (0)
Fe_triCl+2 1.361e-13 8.960e-14 -12.866 -13.048 -0.182 (0)
Fe_triCl2+ 4.076e-15 3.672e-15 -14.390 -14.435 -0.045 (0)
Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0)
Fe_di 9.893e-05
Fe_di+2 9.800e-05 6.450e-05 -4.009 -4.190 -0.182 (0)
Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0)
Fe_diOH+ 2.510e-08 2.260e-08 -7.600 -7.646 -0.045 (0)
Fe_tri 1.067e-06
Fe_tri(OH)2+ 9.427e-07 8.491e-07 -6.026 -6.071 -0.045 (0)
Fe_tri(OH)3 1.209e-07 1.212e-07 -6.917 -6.916 0.001 (0)
Fe_triOH+2 3.515e-09 2.314e-09 -8.454 -8.636 -0.182 (0)
Fe_tri(OH)4- 1.360e-10 1.225e-10 -9.866 -9.912 -0.045 (0)
Fe_tri+3 8.288e-13 3.234e-13 -12.082 -12.490 -0.409 (0)
Fe_triCl+2 1.361e-13 8.960e-14 -12.866 -13.048 -0.182 (0)
Fe_triCl2+ 4.076e-15 3.672e-15 -14.390 -14.435 -0.045 (0)
Fe_tri2(OH)2+4 7.678e-16 1.441e-16 -15.115 -15.841 -0.727 (0)
Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0)
Fe_tri3(OH)4+5 3.491e-19 2.556e-20 -18.457 -19.592 -1.135 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.64 5.64 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 400 seconds (Incremented time: 500 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -7.429e-07 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.819e-05 9.819e-05
Fe_tri 1.810e-06 1.810e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.807 Charge balance
pe = 14.823 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.041e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 8.134e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110124e+02
Total O = 5.550676e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.710e-06 1.560e-06 -5.767 -5.807 -0.040 0.00
OH- 7.217e-09 6.487e-09 -8.142 -8.188 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0)
HCl 4.880e-09 4.929e-09 -8.312 -8.307 0.004 (0)
Fe_triCl+2 7.232e-13 4.760e-13 -12.141 -12.322 -0.182 (0)
Fe_triCl2+ 2.166e-14 1.951e-14 -13.664 -13.710 -0.045 (0)
Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0)
Fe_di 9.819e-05
Fe_di+2 9.728e-05 6.403e-05 -4.012 -4.194 -0.182 (0)
Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0)
Fe_diOH+ 1.441e-08 1.298e-08 -7.841 -7.887 -0.045 (0)
Fe_tri 1.810e-06
Fe_tri(OH)2+ 1.675e-06 1.509e-06 -5.776 -5.821 -0.045 (0)
Fe_tri(OH)3 1.243e-07 1.246e-07 -6.906 -6.905 0.001 (0)
Fe_triOH+2 1.080e-08 7.109e-09 -7.967 -8.148 -0.182 (0)
Fe_tri(OH)4- 8.083e-11 7.281e-11 -10.092 -10.138 -0.045 (0)
Fe_tri+3 4.403e-12 1.718e-12 -11.356 -11.765 -0.409 (0)
Fe_triCl+2 7.232e-13 4.760e-13 -12.141 -12.322 -0.182 (0)
Fe_triCl2+ 2.166e-14 1.951e-14 -13.664 -13.710 -0.045 (0)
Fe_tri2(OH)2+4 7.248e-15 1.360e-15 -14.140 -14.866 -0.727 (0)
Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0)
Fe_tri3(OH)4+5 5.855e-18 4.288e-19 -17.232 -18.368 -1.135 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 3100 seconds (Incremented time: 3600 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.629e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.656e-05 9.656e-05
Fe_tri 3.439e-06 3.439e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.522 Charge balance
pe = 15.107 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.670e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 9.043e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.295e-06 3.006e-06 -5.482 -5.522 -0.040 0.00
OH- 3.745e-09 3.366e-09 -8.427 -8.473 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 8.853e-07 7.975e-07 -6.053 -6.098 -0.045 (0)
HCl 9.406e-09 9.501e-09 -8.027 -8.022 0.004 (0)
Fe_triCl+2 5.248e-12 3.454e-12 -11.280 -11.462 -0.182 (0)
Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0)
Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0)
Fe_di 9.656e-05
Fe_di+2 9.567e-05 6.297e-05 -4.019 -4.201 -0.182 (0)
Fe_diCl+ 8.853e-07 7.975e-07 -6.053 -6.098 -0.045 (0)
Fe_diOH+ 7.351e-09 6.622e-09 -8.134 -8.179 -0.045 (0)
Fe_tri 3.439e-06
Fe_tri(OH)2+ 3.272e-06 2.947e-06 -5.485 -5.531 -0.045 (0)
Fe_tri(OH)3 1.260e-07 1.263e-07 -6.900 -6.899 0.001 (0)
Fe_triOH+2 4.067e-08 2.677e-08 -7.391 -7.572 -0.182 (0)
Fe_tri(OH)4- 4.251e-11 3.829e-11 -10.372 -10.417 -0.045 (0)
Fe_tri+3 3.195e-11 1.247e-11 -10.496 -10.904 -0.409 (0)
Fe_triCl+2 5.248e-12 3.454e-12 -11.280 -11.462 -0.182 (0)
Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0)
Fe_tri2(OH)2+4 1.027e-13 1.929e-14 -12.988 -13.715 -0.727 (0)
Fe_tri3(OH)4+5 1.621e-16 1.188e-17 -15.790 -16.925 -1.135 (0)
Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 10800 seconds (Incremented time: 14400 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.971e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.459e-05 9.459e-05
Fe_tri 5.410e-06 5.410e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.324 Charge balance
pe = 15.305 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.641e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.887e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.195e-06 4.740e-06 -5.284 -5.324 -0.040 0.00
OH- 2.375e-09 2.134e-09 -8.624 -8.671 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 8.673e-07 7.812e-07 -6.062 -6.107 -0.045 (0)
HCl 1.483e-08 1.498e-08 -7.829 -7.824 0.004 (0)
Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0)
Fe_triCl2+ 6.187e-13 5.573e-13 -12.209 -12.254 -0.045 (0)
Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0)
Fe_di 9.459e-05
Fe_di+2 9.372e-05 6.169e-05 -4.028 -4.210 -0.182 (0)
Fe_diCl+ 8.673e-07 7.812e-07 -6.062 -6.107 -0.045 (0)
Fe_diOH+ 4.567e-09 4.114e-09 -8.340 -8.386 -0.045 (0)
Fe_tri 5.410e-06
Fe_tri(OH)2+ 5.181e-06 4.667e-06 -5.286 -5.331 -0.045 (0)
Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0)
Fe_triOH+2 1.015e-07 6.683e-08 -6.993 -7.175 -0.182 (0)
Fe_tri+3 1.258e-10 4.909e-11 -9.900 -10.309 -0.409 (0)
Fe_tri(OH)4- 2.707e-11 2.438e-11 -10.567 -10.613 -0.045 (0)
Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0)
Fe_tri2(OH)2+4 6.404e-13 1.202e-13 -12.194 -12.920 -0.726 (0)
Fe_triCl2+ 6.187e-13 5.573e-13 -12.209 -12.254 -0.045 (0)
Fe_tri3(OH)4+5 1.600e-15 1.172e-16 -14.796 -15.931 -1.135 (0)
Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 21600 seconds (Incremented time: 36000 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.892e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.270e-05 9.270e-05
Fe_tri 7.302e-06 7.302e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.195 Charge balance
pe = 15.435 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1193
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.533e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.899e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.997e-06 6.384e-06 -5.155 -5.195 -0.040 0.00
OH- 1.763e-09 1.585e-09 -8.754 -8.800 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 8.500e-07 7.657e-07 -6.071 -6.116 -0.045 (0)
HCl 1.997e-08 2.018e-08 -7.700 -7.695 0.004 (0)
Fe_triCl+2 5.056e-11 3.328e-11 -10.296 -10.478 -0.182 (0)
Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0)
Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0)
Fe_di 9.270e-05
Fe_di+2 9.185e-05 6.046e-05 -4.037 -4.219 -0.182 (0)
Fe_diCl+ 8.500e-07 7.657e-07 -6.071 -6.116 -0.045 (0)
Fe_diOH+ 3.323e-09 2.994e-09 -8.478 -8.524 -0.045 (0)
Fe_tri 7.302e-06
Fe_tri(OH)2+ 6.990e-06 6.296e-06 -5.156 -5.201 -0.045 (0)
Fe_triOH+2 1.845e-07 1.214e-07 -6.734 -6.916 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 3.078e-10 1.201e-10 -9.512 -9.920 -0.409 (0)
Fe_triCl+2 5.056e-11 3.328e-11 -10.296 -10.478 -0.182 (0)
Fe_tri(OH)4- 2.013e-11 1.814e-11 -10.696 -10.741 -0.045 (0)
Fe_tri2(OH)2+4 2.114e-12 3.969e-13 -11.675 -12.401 -0.726 (0)
Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0)
Fe_tri3(OH)4+5 7.125e-15 5.221e-16 -14.147 -15.282 -1.135 (0)
Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 50400 seconds (Incremented time: 86400 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -2.428e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.027e-05 9.027e-05
Fe_tri 9.729e-06 9.729e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.072 Charge balance
pe = 15.557 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.960e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.911e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.276e-06 8.464e-06 -5.033 -5.072 -0.040 0.00
OH- 1.330e-09 1.195e-09 -8.876 -8.922 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 8.278e-07 7.456e-07 -6.082 -6.127 -0.045 (0)
HCl 2.648e-08 2.675e-08 -7.577 -7.573 0.004 (0)
Fe_triCl+2 1.179e-10 7.763e-11 -9.928 -10.110 -0.182 (0)
Fe_triCl2+ 3.532e-12 3.181e-12 -11.452 -11.497 -0.045 (0)
Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0)
Fe_di 9.027e-05
Fe_di+2 8.944e-05 5.888e-05 -4.048 -4.230 -0.182 (0)
Fe_diCl+ 8.278e-07 7.456e-07 -6.082 -6.127 -0.045 (0)
Fe_diOH+ 2.441e-09 2.199e-09 -8.612 -8.658 -0.045 (0)
Fe_tri 9.729e-06
Fe_tri(OH)2+ 9.277e-06 8.356e-06 -5.033 -5.078 -0.045 (0)
Fe_triOH+2 3.246e-07 2.137e-07 -6.489 -6.670 -0.182 (0)
Fe_tri(OH)3 1.268e-07 1.271e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 7.178e-10 2.802e-10 -9.144 -9.553 -0.409 (0)
Fe_triCl+2 1.179e-10 7.763e-11 -9.928 -10.110 -0.182 (0)
Fe_tri(OH)4- 1.520e-11 1.370e-11 -10.818 -10.863 -0.045 (0)
Fe_tri2(OH)2+4 6.543e-12 1.229e-12 -11.184 -11.911 -0.726 (0)
Fe_triCl2+ 3.532e-12 3.181e-12 -11.452 -11.497 -0.045 (0)
Fe_tri3(OH)4+5 2.927e-14 2.145e-15 -13.534 -14.668 -1.135 (0)
Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 86400 seconds (Incremented time: 172800 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -2.484e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.779e-05 8.779e-05
Fe_tri 1.221e-05 1.221e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.976 Charge balance
pe = 15.653 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.244e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 6.909e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.157e-05 1.056e-05 -4.937 -4.976 -0.040 0.00
OH- 1.066e-09 9.584e-10 -8.972 -9.018 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 8.051e-07 7.252e-07 -6.094 -6.140 -0.045 (0)
HCl 3.303e-08 3.337e-08 -7.481 -7.477 0.004 (0)
Fe_triCl+2 2.290e-10 1.508e-10 -9.640 -9.822 -0.182 (0)
Fe_triCl2+ 6.859e-12 6.178e-12 -11.164 -11.209 -0.045 (0)
Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0)
Fe_di 8.779e-05
Fe_di+2 8.698e-05 5.726e-05 -4.061 -4.242 -0.182 (0)
Fe_diCl+ 8.051e-07 7.252e-07 -6.094 -6.140 -0.045 (0)
Fe_diOH+ 1.903e-09 1.715e-09 -8.720 -8.766 -0.045 (0)
Fe_tri 1.221e-05
Fe_tri(OH)2+ 1.158e-05 1.043e-05 -4.936 -4.982 -0.045 (0)
Fe_triOH+2 5.053e-07 3.327e-07 -6.296 -6.478 -0.182 (0)
Fe_tri(OH)3 1.269e-07 1.272e-07 -6.896 -6.895 0.001 (0)
Fe_tri+3 1.394e-09 5.441e-10 -8.856 -9.264 -0.409 (0)
Fe_triCl+2 2.290e-10 1.508e-10 -9.640 -9.822 -0.182 (0)
Fe_tri2(OH)2+4 1.586e-11 2.978e-12 -10.800 -11.526 -0.726 (0)
Fe_tri(OH)4- 1.220e-11 1.099e-11 -10.914 -10.959 -0.045 (0)
Fe_triCl2+ 6.859e-12 6.178e-12 -11.164 -11.209 -0.045 (0)
Fe_tri3(OH)4+5 8.852e-14 6.490e-15 -13.053 -14.188 -1.135 (0)
Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 172800 seconds (Incremented time: 345600 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -3.115e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.467e-05 8.467e-05
Fe_tri 1.533e-05 1.533e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.882 Charge balance
pe = 15.748 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1195
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.556e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 6.909e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.440e-05 1.314e-05 -4.842 -4.882 -0.040 0.00
OH- 8.569e-10 7.702e-10 -9.067 -9.113 -0.046 -4.03
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 7.765e-07 6.995e-07 -6.110 -6.155 -0.045 (0)
HCl 4.110e-08 4.152e-08 -7.386 -7.382 0.004 (0)
Fe_triCl+2 4.414e-10 2.906e-10 -9.355 -9.537 -0.182 (0)
Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0)
Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0)
Fe_di 8.467e-05
Fe_di+2 8.389e-05 5.523e-05 -4.076 -4.258 -0.182 (0)
Fe_diCl+ 7.765e-07 6.995e-07 -6.110 -6.155 -0.045 (0)
Fe_diOH+ 1.476e-09 1.329e-09 -8.831 -8.876 -0.045 (0)
Fe_tri 1.533e-05
Fe_tri(OH)2+ 1.442e-05 1.299e-05 -4.841 -4.887 -0.045 (0)
Fe_triOH+2 7.827e-07 5.153e-07 -6.106 -6.288 -0.182 (0)
Fe_tri(OH)3 1.270e-07 1.273e-07 -6.896 -6.895 0.001 (0)
Fe_tri+3 2.686e-09 1.049e-09 -8.571 -8.979 -0.408 (0)
Fe_triCl+2 4.414e-10 2.906e-10 -9.355 -9.537 -0.182 (0)
Fe_tri2(OH)2+4 3.805e-11 7.147e-12 -10.420 -11.146 -0.726 (0)
Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0)
Fe_tri(OH)4- 9.808e-12 8.835e-12 -11.008 -11.054 -0.045 (0)
Fe_tri3(OH)4+5 2.644e-13 1.939e-14 -12.578 -13.712 -1.135 (0)
Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 172800 seconds (Incremented time: 518400 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -2.176e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.250e-05 8.250e-05
Fe_tri 1.750e-05 1.750e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.827 Charge balance
pe = 15.803 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1196
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.774e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.315e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.634e-05 1.491e-05 -4.787 -4.827 -0.040 0.00
OH- 7.551e-10 6.787e-10 -9.122 -9.168 -0.046 -4.03
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 7.566e-07 6.815e-07 -6.121 -6.167 -0.045 (0)
HCl 4.664e-08 4.712e-08 -7.331 -7.327 0.004 (0)
Fe_triCl+2 6.453e-10 4.248e-10 -9.190 -9.372 -0.182 (0)
Fe_triCl2+ 1.933e-11 1.741e-11 -10.714 -10.759 -0.045 (0)
Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0)
Fe_di 8.250e-05
Fe_di+2 8.174e-05 5.381e-05 -4.088 -4.269 -0.182 (0)
Fe_diCl+ 7.566e-07 6.815e-07 -6.121 -6.167 -0.045 (0)
Fe_diOH+ 1.267e-09 1.141e-09 -8.897 -8.943 -0.045 (0)
Fe_tri 1.750e-05
Fe_tri(OH)2+ 1.636e-05 1.474e-05 -4.786 -4.831 -0.045 (0)
Fe_triOH+2 1.008e-06 6.638e-07 -5.996 -6.178 -0.182 (0)
Fe_tri(OH)3 1.270e-07 1.273e-07 -6.896 -6.895 0.001 (0)
Fe_tri+3 3.927e-09 1.533e-09 -8.406 -8.814 -0.408 (0)
Fe_triCl+2 6.453e-10 4.248e-10 -9.190 -9.372 -0.182 (0)
Fe_tri2(OH)2+4 6.313e-11 1.186e-11 -10.200 -10.926 -0.726 (0)
Fe_triCl2+ 1.933e-11 1.741e-11 -10.714 -10.759 -0.045 (0)
Fe_tri(OH)4- 8.645e-12 7.787e-12 -11.063 -11.109 -0.045 (0)
Fe_tri3(OH)4+5 4.979e-13 3.653e-14 -12.303 -13.437 -1.135 (0)
Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.67 5.67 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 172800 seconds (Incremented time: 691200 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.726e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.077e-05 8.077e-05
Fe_tri 1.923e-05 1.923e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.788 Charge balance
pe = 15.842 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.946e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.625e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.786e-05 1.630e-05 -4.748 -4.788 -0.040 0.00
OH- 6.908e-10 6.209e-10 -9.161 -9.207 -0.046 -4.03
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 7.408e-07 6.673e-07 -6.130 -6.176 -0.045 (0)
HCl 5.099e-08 5.150e-08 -7.293 -7.288 0.004 (0)
Fe_triCl+2 8.430e-10 5.551e-10 -9.074 -9.256 -0.182 (0)
Fe_triCl2+ 2.525e-11 2.275e-11 -10.598 -10.643 -0.045 (0)
Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0)
Fe_di 8.077e-05
Fe_di+2 8.003e-05 5.269e-05 -4.097 -4.278 -0.182 (0)
Fe_diCl+ 7.408e-07 6.673e-07 -6.130 -6.176 -0.045 (0)
Fe_diOH+ 1.135e-09 1.022e-09 -8.945 -8.991 -0.045 (0)
Fe_tri 1.923e-05
Fe_tri(OH)2+ 1.789e-05 1.612e-05 -4.747 -4.793 -0.045 (0)
Fe_triOH+2 1.205e-06 7.934e-07 -5.919 -6.100 -0.182 (0)
Fe_tri(OH)3 1.271e-07 1.274e-07 -6.896 -6.895 0.001 (0)
Fe_tri+3 5.130e-09 2.003e-09 -8.290 -8.698 -0.408 (0)
Fe_triCl+2 8.430e-10 5.551e-10 -9.074 -9.256 -0.182 (0)
Fe_tri2(OH)2+4 9.017e-11 1.694e-11 -10.045 -10.771 -0.726 (0)
Fe_triCl2+ 2.525e-11 2.275e-11 -10.598 -10.643 -0.045 (0)
Fe_tri(OH)4- 7.910e-12 7.125e-12 -11.102 -11.147 -0.045 (0)
Fe_tri3(OH)4+5 7.776e-13 5.705e-14 -12.109 -13.244 -1.134 (0)
Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.67 5.67 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.
Kinetics 1.
Time step: 172800 seconds (Incremented time: 864000 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.453e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 7.932e-05 7.932e-05
Fe_tri 2.068e-05 2.068e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.758 Charge balance
pe = 15.871 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.091e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.667e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
Total O = 5.550677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.913e-05 1.745e-05 -4.718 -4.758 -0.040 0.00
OH- 6.449e-10 5.797e-10 -9.190 -9.237 -0.046 -4.03
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14
Fe_diCl+ 7.275e-07 6.553e-07 -6.138 -6.184 -0.045 (0)
HCl 5.461e-08 5.516e-08 -7.263 -7.258 0.004 (0)
Fe_triCl+2 1.036e-09 6.821e-10 -8.985 -9.166 -0.182 (0)
Fe_triCl2+ 3.103e-11 2.795e-11 -10.508 -10.554 -0.045 (0)
Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0)
Fe_di 7.932e-05
Fe_di+2 7.859e-05 5.174e-05 -4.105 -4.286 -0.182 (0)
Fe_diCl+ 7.275e-07 6.553e-07 -6.138 -6.184 -0.045 (0)
Fe_diOH+ 1.040e-09 9.372e-10 -8.983 -9.028 -0.045 (0)
Fe_tri 2.068e-05
Fe_tri(OH)2+ 1.917e-05 1.726e-05 -4.717 -4.763 -0.045 (0)
Fe_triOH+2 1.383e-06 9.103e-07 -5.859 -6.041 -0.182 (0)
Fe_tri(OH)3 1.271e-07 1.274e-07 -6.896 -6.895 0.001 (0)
Fe_tri+3 6.304e-09 2.462e-09 -8.200 -8.609 -0.408 (0)
Fe_triCl+2 1.036e-09 6.821e-10 -8.985 -9.166 -0.182 (0)
Fe_tri2(OH)2+4 1.187e-10 2.230e-11 -9.926 -10.652 -0.726 (0)
Fe_triCl2+ 3.103e-11 2.795e-11 -10.508 -10.554 -0.045 (0)
Fe_tri(OH)4- 7.386e-12 6.654e-12 -11.132 -11.177 -0.045 (0)
Fe_tri3(OH)4+5 1.096e-12 8.045e-14 -11.960 -13.094 -1.134 (0)
Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.67 5.67 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
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