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iphreeqc/phreeqc3-examples/ex9.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992
git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
2018-07-31 16:55:50 -06:00

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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
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
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.
------------------------------------
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 (<28>S/cm, 25<32>C) = 1192
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.313e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 3.500e-18
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 cm<63>/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)
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
NaOH 9.106e-20 9.128e-20 -19.041 -19.040 0.001 (0)
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.
WARNING: Negative moles in solution for Fe_tri, -6.101497e-06. Recovering...
WARNING: Negative moles in solution for Fe_tri, -1.392301e-06. Recovering...
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 -1.066e-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 -2.665e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.893e-05 9.893e-05
Fe_tri 1.066e-06 1.066e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 6.044 Charge balance
pe = 14.585 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1192
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.297e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 7.978e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208
Total H = 1.110124e+02
Total O = 5.550676e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
H+ 9.895e-07 9.029e-07 -6.005 -6.044 -0.040 0.00
OH- 1.247e-08 1.121e-08 -7.904 -7.951 -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)
Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0)
Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0)
Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 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+ 2.507e-08 2.259e-08 -7.601 -7.646 -0.045 (0)
Fe_tri 1.066e-06
Fe_tri(OH)2+ 9.416e-07 8.481e-07 -6.026 -6.072 -0.045 (0)
Fe_tri(OH)3 1.207e-07 1.210e-07 -6.918 -6.917 0.001 (0)
Fe_triOH+2 3.514e-09 2.313e-09 -8.454 -8.636 -0.182 (0)
Fe_tri(OH)4- 1.356e-10 1.221e-10 -9.868 -9.913 -0.045 (0)
Fe_tri+3 8.292e-13 3.236e-13 -12.081 -12.490 -0.409 (0)
Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0)
Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0)
Fe_tri2(OH)2+4 7.673e-16 1.440e-16 -15.115 -15.842 -0.727 (0)
Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0)
Fe_tri3(OH)4+5 3.484e-19 2.552e-20 -18.458 -19.593 -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
NaOH 1.009e-20 1.011e-20 -19.996 -19.995 0.001 (0)
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 -7.416e-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 -1.854e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.819e-05 9.819e-05
Fe_tri 1.808e-06 1.808e-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 (<28>S/cm, 25<32>C) = 1192
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.039e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 8.026e-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 cm<63>/mol
H+ 1.711e-06 1.561e-06 -5.767 -5.807 -0.040 0.00
OH- 7.211e-09 6.481e-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)
Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0)
Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0)
Fe_triCl3 1.786e-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+ 1.439e-08 1.296e-08 -7.842 -7.887 -0.045 (0)
Fe_tri 1.808e-06
Fe_tri(OH)2+ 1.673e-06 1.507e-06 -5.777 -5.822 -0.045 (0)
Fe_tri(OH)3 1.240e-07 1.243e-07 -6.907 -6.906 0.001 (0)
Fe_triOH+2 1.080e-08 7.106e-09 -7.967 -8.148 -0.182 (0)
Fe_tri(OH)4- 8.057e-11 7.257e-11 -10.094 -10.139 -0.045 (0)
Fe_tri+3 4.405e-12 1.719e-12 -11.356 -11.765 -0.409 (0)
Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0)
Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0)
Fe_tri2(OH)2+4 7.241e-15 1.359e-15 -14.140 -14.867 -0.727 (0)
Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0)
Fe_tri3(OH)4+5 5.841e-18 4.278e-19 -17.234 -18.369 -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
NaOH 5.833e-21 5.847e-21 -20.234 -20.233 0.001 (0)
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 6.65 5.65 -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 -1.626e-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 -4.065e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.657e-05 9.657e-05
Fe_tri 3.433e-06 3.433e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.522 Charge balance
pe = 15.108 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1193
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.665e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 8.949e-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 cm<63>/mol
H+ 3.298e-06 3.009e-06 -5.482 -5.522 -0.040 0.00
OH- 3.741e-09 3.362e-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+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0)
Fe_triCl+2 5.249e-12 3.455e-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 -15.887 -15.886 0.001 (0)
Fe_di 9.657e-05
Fe_di+2 9.567e-05 6.298e-05 -4.019 -4.201 -0.182 (0)
Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0)
Fe_diOH+ 7.345e-09 6.616e-09 -8.134 -8.179 -0.045 (0)
Fe_tri 3.433e-06
Fe_tri(OH)2+ 3.267e-06 2.943e-06 -5.486 -5.531 -0.045 (0)
Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 (0)
Fe_triOH+2 4.064e-08 2.675e-08 -7.391 -7.573 -0.182 (0)
Fe_tri(OH)4- 4.236e-11 3.815e-11 -10.373 -10.418 -0.045 (0)
Fe_tri+3 3.196e-11 1.247e-11 -10.495 -10.904 -0.409 (0)
Fe_triCl+2 5.249e-12 3.455e-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 1.026e-13 1.926e-14 -12.989 -13.715 -0.727 (0)
Fe_tri3(OH)4+5 1.616e-16 1.184e-17 -15.791 -16.927 -1.135 (0)
Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 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
NaOH 3.026e-21 3.034e-21 -20.519 -20.518 0.001 (0)
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 -1.967e-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 -4.919e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.460e-05 9.460e-05
Fe_tri 5.400e-06 5.400e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.324 Charge balance
pe = 15.306 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1194
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.632e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 6.869e-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 cm<63>/mol
H+ 5.200e-06 4.745e-06 -5.284 -5.324 -0.040 0.00
OH- 2.373e-09 2.132e-09 -8.625 -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+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0)
Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0)
Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0)
Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0)
Fe_di 9.460e-05
Fe_di+2 9.373e-05 6.170e-05 -4.028 -4.210 -0.182 (0)
Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0)
Fe_diOH+ 4.563e-09 4.110e-09 -8.341 -8.386 -0.045 (0)
Fe_tri 5.400e-06
Fe_tri(OH)2+ 5.172e-06 4.659e-06 -5.286 -5.332 -0.045 (0)
Fe_tri(OH)3 1.262e-07 1.265e-07 -6.899 -6.898 0.001 (0)
Fe_triOH+2 1.015e-07 6.678e-08 -6.994 -7.175 -0.182 (0)
Fe_tri+3 1.258e-10 4.910e-11 -9.900 -10.309 -0.409 (0)
Fe_tri(OH)4- 2.697e-11 2.430e-11 -10.569 -10.614 -0.045 (0)
Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0)
Fe_tri2(OH)2+4 6.394e-13 1.200e-13 -12.194 -12.921 -0.726 (0)
Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0)
Fe_tri3(OH)4+5 1.595e-15 1.169e-16 -14.797 -15.932 -1.135 (0)
Fe_triCl3 5.102e-16 5.114e-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
NaOH 1.919e-21 1.924e-21 -20.717 -20.716 0.001 (0)
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 -1.889e-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 -4.723e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.271e-05 9.271e-05
Fe_tri 7.289e-06 7.289e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.194 Charge balance
pe = 15.435 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1194
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.520e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 6.870e-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 cm<63>/mol
H+ 7.004e-06 6.391e-06 -5.155 -5.194 -0.040 0.00
OH- 1.762e-09 1.583e-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+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0)
Fe_triCl+2 5.057e-11 3.329e-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 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0)
Fe_di 9.271e-05
Fe_di+2 9.186e-05 6.047e-05 -4.037 -4.218 -0.182 (0)
Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0)
Fe_diOH+ 3.321e-09 2.991e-09 -8.479 -8.524 -0.045 (0)
Fe_tri 7.289e-06
Fe_tri(OH)2+ 6.978e-06 6.285e-06 -5.156 -5.202 -0.045 (0)
Fe_triOH+2 1.843e-07 1.213e-07 -6.734 -6.916 -0.182 (0)
Fe_tri(OH)3 1.264e-07 1.267e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 3.078e-10 1.201e-10 -9.512 -9.920 -0.409 (0)
Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0)
Fe_tri(OH)4- 2.006e-11 1.807e-11 -10.698 -10.743 -0.045 (0)
Fe_tri2(OH)2+4 2.111e-12 3.963e-13 -11.676 -12.402 -0.726 (0)
Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0)
Fe_tri3(OH)4+5 7.101e-15 5.204e-16 -14.149 -15.284 -1.135 (0)
Fe_triCl3 1.249e-15 1.252e-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
NaOH 1.425e-21 1.428e-21 -20.846 -20.845 0.001 (0)
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 -2.424e-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 -6.060e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.029e-05 9.029e-05
Fe_tri 9.712e-06 9.712e-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 (<28>S/cm, 25<32>C) = 1195
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.944e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 6.880e-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 cm<63>/mol
H+ 9.285e-06 8.472e-06 -5.032 -5.072 -0.040 0.00
OH- 1.329e-09 1.194e-09 -8.877 -8.923 -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+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0)
Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0)
Fe_triCl2+ 3.533e-12 3.182e-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 9.029e-05
Fe_di+2 8.946e-05 5.889e-05 -4.048 -4.230 -0.182 (0)
Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0)
Fe_diOH+ 2.439e-09 2.197e-09 -8.613 -8.658 -0.045 (0)
Fe_tri 9.712e-06
Fe_tri(OH)2+ 9.261e-06 8.342e-06 -5.033 -5.079 -0.045 (0)
Fe_triOH+2 3.243e-07 2.135e-07 -6.489 -6.671 -0.182 (0)
Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 7.180e-10 2.803e-10 -9.144 -9.552 -0.409 (0)
Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0)
Fe_tri(OH)4- 1.515e-11 1.364e-11 -10.820 -10.865 -0.045 (0)
Fe_tri2(OH)2+4 6.533e-12 1.227e-12 -11.185 -11.911 -0.726 (0)
Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0)
Fe_tri3(OH)4+5 2.917e-14 2.138e-15 -13.535 -14.670 -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
NaOH 1.075e-21 1.077e-21 -20.969 -20.968 0.001 (0)
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 -2.479e-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 -6.200e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.781e-05 8.781e-05
Fe_tri 1.219e-05 1.219e-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 (<28>S/cm, 25<32>C) = 1196
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00314
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.242e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 6.870e-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 cm<63>/mol
H+ 1.158e-05 1.057e-05 -4.936 -4.976 -0.040 0.00
OH- 1.065e-09 9.574e-10 -8.973 -9.019 -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+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0)
Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0)
Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0)
Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0)
Fe_di 8.781e-05
Fe_di+2 8.700e-05 5.727e-05 -4.060 -4.242 -0.182 (0)
Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0)
Fe_diOH+ 1.902e-09 1.713e-09 -8.721 -8.766 -0.045 (0)
Fe_tri 1.219e-05
Fe_tri(OH)2+ 1.156e-05 1.041e-05 -4.937 -4.982 -0.045 (0)
Fe_triOH+2 5.049e-07 3.324e-07 -6.297 -6.478 -0.182 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 1.394e-09 5.442e-10 -8.856 -9.264 -0.409 (0)
Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0)
Fe_tri2(OH)2+4 1.583e-11 2.974e-12 -10.800 -11.527 -0.726 (0)
Fe_tri(OH)4- 1.215e-11 1.095e-11 -10.915 -10.961 -0.045 (0)
Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0)
Fe_tri3(OH)4+5 8.822e-14 6.469e-15 -13.054 -14.189 -1.135 (0)
Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 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
NaOH 8.618e-22 8.638e-22 -21.065 -21.064 0.001 (0)
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 -3.110e-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 -7.777e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.470e-05 8.470e-05
Fe_tri 1.530e-05 1.530e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.881 Charge balance
pe = 15.748 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1197
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00314
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.553e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 6.866e-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 cm<63>/mol
H+ 1.441e-05 1.315e-05 -4.841 -4.881 -0.040 0.00
OH- 8.561e-10 7.695e-10 -9.067 -9.114 -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+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0)
Fe_triCl+2 4.415e-10 2.907e-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 -13.962 -13.961 0.001 (0)
Fe_di 8.470e-05
Fe_di+2 8.392e-05 5.525e-05 -4.076 -4.258 -0.182 (0)
Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0)
Fe_diOH+ 1.475e-09 1.328e-09 -8.831 -8.877 -0.045 (0)
Fe_tri 1.530e-05
Fe_tri(OH)2+ 1.439e-05 1.296e-05 -4.842 -4.887 -0.045 (0)
Fe_triOH+2 7.821e-07 5.149e-07 -6.107 -6.288 -0.182 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 2.687e-09 1.049e-09 -8.571 -8.979 -0.408 (0)
Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0)
Fe_tri2(OH)2+4 3.799e-11 7.136e-12 -10.420 -11.147 -0.726 (0)
Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0)
Fe_tri(OH)4- 9.771e-12 8.802e-12 -11.010 -11.055 -0.045 (0)
Fe_tri3(OH)4+5 2.635e-13 1.933e-14 -12.579 -13.714 -1.135 (0)
Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 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
NaOH 6.926e-22 6.942e-22 -21.160 -21.158 0.001 (0)
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 -2.172e-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 -5.431e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.253e-05 8.253e-05
Fe_tri 1.747e-05 1.747e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.826 Charge balance
pe = 15.803 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1197
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00314
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.771e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 5.312e-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 cm<63>/mol
H+ 1.635e-05 1.492e-05 -4.786 -4.826 -0.040 0.00
OH- 7.543e-10 6.780e-10 -9.122 -9.169 -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+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0)
Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0)
Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0)
Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0)
Fe_di 8.253e-05
Fe_di+2 8.177e-05 5.383e-05 -4.087 -4.269 -0.182 (0)
Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0)
Fe_diOH+ 1.266e-09 1.140e-09 -8.898 -8.943 -0.045 (0)
Fe_tri 1.747e-05
Fe_tri(OH)2+ 1.633e-05 1.471e-05 -4.787 -4.832 -0.045 (0)
Fe_triOH+2 1.008e-06 6.633e-07 -5.997 -6.178 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 3.928e-09 1.534e-09 -8.406 -8.814 -0.408 (0)
Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0)
Fe_tri2(OH)2+4 6.303e-11 1.184e-11 -10.200 -10.927 -0.726 (0)
Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0)
Fe_tri(OH)4- 8.612e-12 7.758e-12 -11.065 -11.110 -0.045 (0)
Fe_tri3(OH)4+5 4.963e-13 3.641e-14 -12.304 -13.439 -1.135 (0)
Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 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
NaOH 6.103e-22 6.117e-22 -21.214 -21.213 0.001 (0)
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 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 -1.723e-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 -4.308e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.080e-05 8.080e-05
Fe_tri 1.920e-05 1.920e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.787 Charge balance
pe = 15.842 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1198
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00314
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.943e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 5.623e-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 cm<63>/mol
H+ 1.788e-05 1.631e-05 -4.748 -4.787 -0.040 0.00
OH- 6.901e-10 6.203e-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+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0)
Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0)
Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0)
Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0)
Fe_di 8.080e-05
Fe_di+2 8.006e-05 5.271e-05 -4.097 -4.278 -0.182 (0)
Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0)
Fe_diOH+ 1.134e-09 1.021e-09 -8.945 -8.991 -0.045 (0)
Fe_tri 1.920e-05
Fe_tri(OH)2+ 1.786e-05 1.609e-05 -4.748 -4.794 -0.045 (0)
Fe_triOH+2 1.204e-06 7.928e-07 -5.919 -6.101 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 5.132e-09 2.004e-09 -8.290 -8.698 -0.408 (0)
Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0)
Fe_tri2(OH)2+4 9.004e-11 1.692e-11 -10.046 -10.772 -0.726 (0)
Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0)
Fe_tri(OH)4- 7.880e-12 7.098e-12 -11.103 -11.149 -0.045 (0)
Fe_tri3(OH)4+5 7.750e-13 5.687e-14 -12.111 -13.245 -1.134 (0)
Fe_triCl3 2.083e-14 2.088e-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
NaOH 5.583e-22 5.596e-22 -21.253 -21.252 0.001 (0)
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 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 -1.451e-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 -3.627e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 7.935e-05 7.935e-05
Fe_tri 2.065e-05 2.065e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.758 Charge balance
pe = 15.872 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 1198
Density (g/cm<63>) = 0.99747
Volume (L) = 1.00314
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.088e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (<28>C) = 25.00
Electrical balance (eq) = 5.664e-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 cm<63>/mol
H+ 1.915e-05 1.747e-05 -4.718 -4.758 -0.040 0.00
OH- 6.443e-10 5.791e-10 -9.191 -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+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0)
Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0)
Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0)
Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0)
Fe_di 7.935e-05
Fe_di+2 7.862e-05 5.177e-05 -4.104 -4.286 -0.182 (0)
Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0)
Fe_diOH+ 1.040e-09 9.366e-10 -8.983 -9.028 -0.045 (0)
Fe_tri 2.065e-05
Fe_tri(OH)2+ 1.913e-05 1.723e-05 -4.718 -4.764 -0.045 (0)
Fe_triOH+2 1.382e-06 9.096e-07 -5.860 -6.041 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 6.306e-09 2.462e-09 -8.200 -8.609 -0.408 (0)
Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0)
Fe_tri2(OH)2+4 1.185e-10 2.227e-11 -9.926 -10.652 -0.726 (0)
Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0)
Fe_tri(OH)4- 7.358e-12 6.628e-12 -11.133 -11.179 -0.045 (0)
Fe_tri3(OH)4+5 1.093e-12 8.019e-14 -11.961 -13.096 -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
NaOH 5.213e-22 5.225e-22 -21.283 -21.282 0.001 (0)
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.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
-------------------------------
End of Run after 0.031 Seconds.
-------------------------------
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