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iphreeqc/ex9.out
David L Parkhurst b7ab869a13 Tony changed the properties of water, I think in utilities.cpp 
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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_tri")*1e6, TOT("Fe_di")*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 (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.302e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.000e-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 cm3/mol
OH- 1.115e-07 1.002e-07 -6.953 -6.999 -0.046 -4.00
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 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 9.144e-07 8.236e-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+ 9.144e-07 8.236e-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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 9.013e-20 9.035e-20 -19.045 -19.044 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Negative moles in solution for Fe_tri, -5.989013e-06. Recovering...
WARNING: Negative moles in solution for Fe_tri, -1.368587e-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 -1.058e-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 -2.646e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.894e-05 9.894e-05
Fe_tri 1.058e-06 1.058e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 6.047 Charge balance
pe = 14.582 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.288e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.908e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 248
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+ 9.830e-07 8.969e-07 -6.007 -6.047 -0.040 0.00
OH- 1.243e-08 1.117e-08 -7.906 -7.952 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 9.066e-07 8.166e-07 -6.043 -6.088 -0.045 (0)
Fe_triCl+2 1.333e-13 8.771e-14 -12.875 -13.057 -0.182 (0)
Fe_triCl2+ 3.989e-15 3.593e-15 -14.399 -14.445 -0.045 (0)
Fe_triCl3 3.287e-18 3.295e-18 -17.483 -17.482 0.001 (0)
Fe_di 9.894e-05
Fe_di+2 9.801e-05 6.451e-05 -4.009 -4.190 -0.182 (0)
Fe_diCl+ 9.066e-07 8.166e-07 -6.043 -6.088 -0.045 (0)
Fe_diOH+ 2.524e-08 2.274e-08 -7.598 -7.643 -0.045 (0)
Fe_tri 1.058e-06
Fe_tri(OH)2+ 9.341e-07 8.413e-07 -6.030 -6.075 -0.045 (0)
Fe_tri(OH)3 1.205e-07 1.208e-07 -6.919 -6.918 0.001 (0)
Fe_triOH+2 3.463e-09 2.279e-09 -8.461 -8.642 -0.182 (0)
Fe_tri(OH)4- 1.363e-10 1.228e-10 -9.865 -9.911 -0.045 (0)
Fe_tri+3 8.117e-13 3.167e-13 -12.091 -12.499 -0.409 (0)
Fe_triCl+2 1.333e-13 8.771e-14 -12.875 -13.057 -0.182 (0)
Fe_triCl2+ 3.989e-15 3.593e-15 -14.399 -14.445 -0.045 (0)
Fe_tri2(OH)2+4 7.452e-16 1.399e-16 -15.128 -15.854 -0.727 (0)
Fe_triCl3 3.287e-18 3.295e-18 -17.483 -17.482 0.001 (0)
Fe_tri3(OH)4+5 3.357e-19 2.458e-20 -18.474 -19.609 -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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 1.005e-20 1.007e-20 -19.998 -19.997 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -7.369e-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 -1.843e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.820e-05 9.820e-05
Fe_tri 1.795e-06 1.795e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.809 Charge balance
pe = 14.820 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.025e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.619e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 1.700e-06 1.551e-06 -5.770 -5.809 -0.040 0.00
OH- 7.187e-09 6.459e-09 -8.143 -8.190 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 8.999e-07 8.106e-07 -6.046 -6.091 -0.045 (0)
Fe_triCl+2 7.085e-13 4.663e-13 -12.150 -12.331 -0.182 (0)
Fe_triCl2+ 2.121e-14 1.910e-14 -13.674 -13.719 -0.045 (0)
Fe_triCl3 1.747e-17 1.752e-17 -16.758 -16.757 0.001 (0)
Fe_di 9.820e-05
Fe_di+2 9.729e-05 6.404e-05 -4.012 -4.194 -0.182 (0)
Fe_diCl+ 8.999e-07 8.106e-07 -6.046 -6.091 -0.045 (0)
Fe_diOH+ 1.449e-08 1.305e-08 -7.839 -7.884 -0.045 (0)
Fe_tri 1.795e-06
Fe_tri(OH)2+ 1.660e-06 1.496e-06 -5.780 -5.825 -0.045 (0)
Fe_tri(OH)3 1.239e-07 1.242e-07 -6.907 -6.906 0.001 (0)
Fe_triOH+2 1.065e-08 7.008e-09 -7.973 -8.154 -0.182 (0)
Fe_tri(OH)4- 8.104e-11 7.299e-11 -10.091 -10.137 -0.045 (0)
Fe_tri+3 4.315e-12 1.684e-12 -11.365 -11.774 -0.409 (0)
Fe_triCl+2 7.085e-13 4.663e-13 -12.150 -12.331 -0.182 (0)
Fe_triCl2+ 2.121e-14 1.910e-14 -13.674 -13.719 -0.045 (0)
Fe_tri2(OH)2+4 7.042e-15 1.322e-15 -14.152 -14.879 -0.727 (0)
Fe_triCl3 1.747e-17 1.752e-17 -16.758 -16.757 0.001 (0)
Fe_tri3(OH)4+5 5.639e-18 4.130e-19 -17.249 -18.384 -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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 5.811e-21 5.825e-21 -20.236 -20.235 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -1.615e-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 -4.039e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.659e-05 9.659e-05
Fe_tri 3.410e-06 3.410e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.524 Charge balance
pe = 15.105 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1200
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.640e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.460e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 95
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+ 3.277e-06 2.990e-06 -5.485 -5.524 -0.040 0.00
OH- 3.728e-09 3.351e-09 -8.428 -8.475 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 8.852e-07 7.973e-07 -6.053 -6.098 -0.045 (0)
Fe_triCl+2 5.144e-12 3.386e-12 -11.289 -11.470 -0.182 (0)
Fe_triCl2+ 1.540e-13 1.387e-13 -12.813 -12.858 -0.045 (0)
Fe_triCl3 1.269e-16 1.272e-16 -15.897 -15.896 0.001 (0)
Fe_di 9.659e-05
Fe_di+2 9.570e-05 6.299e-05 -4.019 -4.201 -0.182 (0)
Fe_diCl+ 8.852e-07 7.973e-07 -6.053 -6.098 -0.045 (0)
Fe_diOH+ 7.394e-09 6.660e-09 -8.131 -8.176 -0.045 (0)
Fe_tri 3.410e-06
Fe_tri(OH)2+ 3.244e-06 2.922e-06 -5.489 -5.534 -0.045 (0)
Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 (0)
Fe_triOH+2 4.010e-08 2.639e-08 -7.397 -7.578 -0.182 (0)
Fe_tri(OH)4- 4.262e-11 3.839e-11 -10.370 -10.416 -0.045 (0)
Fe_tri+3 3.133e-11 1.223e-11 -10.504 -10.913 -0.409 (0)
Fe_triCl+2 5.144e-12 3.386e-12 -11.289 -11.470 -0.182 (0)
Fe_triCl2+ 1.540e-13 1.387e-13 -12.813 -12.858 -0.045 (0)
Fe_tri2(OH)2+4 9.989e-14 1.875e-14 -13.000 -13.727 -0.727 (0)
Fe_tri3(OH)4+5 1.563e-16 1.145e-17 -15.806 -16.941 -1.135 (0)
Fe_triCl3 1.269e-16 1.272e-16 -15.897 -15.896 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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 3.015e-21 3.022e-21 -20.521 -20.520 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -1.954e-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 -4.887e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.464e-05 9.464e-05
Fe_tri 5.364e-06 5.364e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.327 Charge balance
pe = 15.303 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1200
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.595e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.661e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 5.167e-06 4.714e-06 -5.287 -5.327 -0.040 0.00
OH- 2.364e-09 2.125e-09 -8.626 -8.673 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0)
Fe_triCl+2 2.026e-11 1.333e-11 -10.693 -10.875 -0.182 (0)
Fe_triCl2+ 6.063e-13 5.461e-13 -12.217 -12.263 -0.045 (0)
Fe_triCl3 4.996e-16 5.008e-16 -15.301 -15.300 0.001 (0)
Fe_di 9.464e-05
Fe_di+2 9.376e-05 6.172e-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+ 4.595e-09 4.138e-09 -8.338 -8.383 -0.045 (0)
Fe_tri 5.364e-06
Fe_tri(OH)2+ 5.138e-06 4.628e-06 -5.289 -5.335 -0.045 (0)
Fe_tri(OH)3 1.261e-07 1.264e-07 -6.899 -6.898 0.001 (0)
Fe_triOH+2 1.001e-07 6.591e-08 -6.999 -7.181 -0.182 (0)
Fe_tri+3 1.234e-10 4.815e-11 -9.909 -10.317 -0.409 (0)
Fe_tri(OH)4- 2.714e-11 2.445e-11 -10.566 -10.612 -0.045 (0)
Fe_triCl+2 2.026e-11 1.333e-11 -10.693 -10.875 -0.182 (0)
Fe_tri2(OH)2+4 6.229e-13 1.169e-13 -12.206 -12.932 -0.726 (0)
Fe_triCl2+ 6.063e-13 5.461e-13 -12.217 -12.263 -0.045 (0)
Fe_tri3(OH)4+5 1.543e-15 1.131e-16 -14.812 -15.947 -1.135 (0)
Fe_triCl3 4.996e-16 5.008e-16 -15.301 -15.300 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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 1.912e-21 1.916e-21 -20.719 -20.718 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -1.876e-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 -4.692e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.276e-05 9.276e-05
Fe_tri 7.241e-06 7.241e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.197 Charge balance
pe = 15.432 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1201
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.471e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.918e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 6.959e-06 6.350e-06 -5.157 -5.197 -0.040 0.00
OH- 1.755e-09 1.578e-09 -8.756 -8.802 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 8.502e-07 7.658e-07 -6.070 -6.116 -0.045 (0)
Fe_triCl+2 4.958e-11 3.264e-11 -10.305 -10.486 -0.182 (0)
Fe_triCl2+ 1.484e-12 1.337e-12 -11.829 -11.874 -0.045 (0)
Fe_triCl3 1.223e-15 1.226e-15 -14.913 -14.912 0.001 (0)
Fe_di 9.276e-05
Fe_di+2 9.191e-05 6.050e-05 -4.037 -4.218 -0.182 (0)
Fe_diCl+ 8.502e-07 7.658e-07 -6.070 -6.116 -0.045 (0)
Fe_diOH+ 3.344e-09 3.012e-09 -8.476 -8.521 -0.045 (0)
Fe_tri 7.241e-06
Fe_tri(OH)2+ 6.932e-06 6.244e-06 -5.159 -5.205 -0.045 (0)
Fe_triOH+2 1.820e-07 1.198e-07 -6.740 -6.922 -0.182 (0)
Fe_tri(OH)3 1.263e-07 1.266e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 3.019e-10 1.179e-10 -9.520 -9.929 -0.409 (0)
Fe_triCl+2 4.958e-11 3.264e-11 -10.305 -10.486 -0.182 (0)
Fe_tri(OH)4- 2.018e-11 1.818e-11 -10.695 -10.740 -0.045 (0)
Fe_tri2(OH)2+4 2.057e-12 3.862e-13 -11.687 -12.413 -0.726 (0)
Fe_triCl2+ 1.484e-12 1.337e-12 -11.829 -11.874 -0.045 (0)
Fe_tri3(OH)4+5 6.875e-15 5.038e-16 -14.163 -15.298 -1.135 (0)
Fe_triCl3 1.223e-15 1.226e-15 -14.913 -14.912 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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 1.419e-21 1.423e-21 -20.848 -20.847 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -2.408e-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 -6.021e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.035e-05 9.035e-05
Fe_tri 9.649e-06 9.649e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.075 Charge balance
pe = 15.555 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1202
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.879e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.547e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 9.227e-06 8.419e-06 -5.035 -5.075 -0.040 0.00
OH- 1.324e-09 1.190e-09 -8.878 -8.924 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 8.282e-07 7.460e-07 -6.082 -6.127 -0.045 (0)
Fe_triCl+2 1.157e-10 7.615e-11 -9.937 -10.118 -0.182 (0)
Fe_triCl2+ 3.463e-12 3.119e-12 -11.461 -11.506 -0.045 (0)
Fe_triCl3 2.854e-15 2.860e-15 -14.545 -14.544 0.001 (0)
Fe_di 9.035e-05
Fe_di+2 8.952e-05 5.893e-05 -4.048 -4.230 -0.182 (0)
Fe_diCl+ 8.282e-07 7.460e-07 -6.082 -6.127 -0.045 (0)
Fe_diOH+ 2.457e-09 2.213e-09 -8.610 -8.655 -0.045 (0)
Fe_tri 9.649e-06
Fe_tri(OH)2+ 9.201e-06 8.288e-06 -5.036 -5.082 -0.045 (0)
Fe_triOH+2 3.202e-07 2.108e-07 -6.495 -6.676 -0.182 (0)
Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 7.044e-10 2.750e-10 -9.152 -9.561 -0.409 (0)
Fe_triCl+2 1.157e-10 7.615e-11 -9.937 -10.118 -0.182 (0)
Fe_tri(OH)4- 1.524e-11 1.373e-11 -10.817 -10.862 -0.045 (0)
Fe_tri2(OH)2+4 6.369e-12 1.196e-12 -11.196 -11.922 -0.726 (0)
Fe_triCl2+ 3.463e-12 3.119e-12 -11.461 -11.506 -0.045 (0)
Fe_tri3(OH)4+5 2.825e-14 2.071e-15 -13.549 -14.684 -1.135 (0)
Fe_triCl3 2.854e-15 2.860e-15 -14.545 -14.544 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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 1.071e-21 1.073e-21 -20.970 -20.969 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -2.464e-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 -6.160e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.789e-05 8.789e-05
Fe_tri 1.211e-05 1.211e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.979 Charge balance
pe = 15.651 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1202
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.234e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.245e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 1.151e-05 1.050e-05 -4.939 -4.979 -0.040 0.00
OH- 1.061e-09 9.539e-10 -8.974 -9.020 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 8.056e-07 7.257e-07 -6.094 -6.139 -0.045 (0)
Fe_triCl+2 2.247e-10 1.479e-10 -9.648 -9.830 -0.182 (0)
Fe_triCl2+ 6.727e-12 6.059e-12 -11.172 -11.218 -0.045 (0)
Fe_triCl3 5.543e-15 5.556e-15 -14.256 -14.255 0.001 (0)
Fe_di 8.789e-05
Fe_di+2 8.708e-05 5.733e-05 -4.060 -4.242 -0.182 (0)
Fe_diCl+ 8.056e-07 7.257e-07 -6.094 -6.139 -0.045 (0)
Fe_diOH+ 1.916e-09 1.726e-09 -8.718 -8.763 -0.045 (0)
Fe_tri 1.211e-05
Fe_tri(OH)2+ 1.149e-05 1.035e-05 -4.940 -4.985 -0.045 (0)
Fe_triOH+2 4.986e-07 3.282e-07 -6.302 -6.484 -0.182 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 1.368e-09 5.341e-10 -8.864 -9.272 -0.409 (0)
Fe_triCl+2 2.247e-10 1.479e-10 -9.648 -9.830 -0.182 (0)
Fe_tri2(OH)2+4 1.544e-11 2.900e-12 -10.811 -11.538 -0.726 (0)
Fe_tri(OH)4- 1.223e-11 1.101e-11 -10.913 -10.958 -0.045 (0)
Fe_triCl2+ 6.727e-12 6.059e-12 -11.172 -11.218 -0.045 (0)
Fe_tri3(OH)4+5 8.550e-14 6.269e-15 -13.068 -14.203 -1.135 (0)
Fe_triCl3 5.543e-15 5.556e-15 -14.256 -14.255 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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 8.583e-22 8.603e-22 -21.066 -21.065 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -3.091e-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 -7.728e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.480e-05 8.480e-05
Fe_tri 1.520e-05 1.520e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.884 Charge balance
pe = 15.746 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1203
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.543e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.775e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 1.432e-05 1.307e-05 -4.844 -4.884 -0.040 0.00
OH- 8.529e-10 7.666e-10 -9.069 -9.115 -0.046 -4.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 7.773e-07 7.002e-07 -6.109 -6.155 -0.045 (0)
Fe_triCl+2 4.332e-10 2.852e-10 -9.363 -9.545 -0.182 (0)
Fe_triCl2+ 1.297e-11 1.168e-11 -10.887 -10.932 -0.045 (0)
Fe_triCl3 1.069e-14 1.071e-14 -13.971 -13.970 0.001 (0)
Fe_di 8.480e-05
Fe_di+2 8.402e-05 5.531e-05 -4.076 -4.257 -0.182 (0)
Fe_diCl+ 7.773e-07 7.002e-07 -6.109 -6.155 -0.045 (0)
Fe_diOH+ 1.485e-09 1.338e-09 -8.828 -8.874 -0.045 (0)
Fe_tri 1.520e-05
Fe_tri(OH)2+ 1.430e-05 1.288e-05 -4.845 -4.890 -0.045 (0)
Fe_triOH+2 7.725e-07 5.086e-07 -6.112 -6.294 -0.182 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 2.638e-09 1.030e-09 -8.579 -8.987 -0.408 (0)
Fe_triCl+2 4.332e-10 2.852e-10 -9.363 -9.545 -0.182 (0)
Fe_tri2(OH)2+4 3.706e-11 6.962e-12 -10.431 -11.157 -0.726 (0)
Fe_triCl2+ 1.297e-11 1.168e-11 -10.887 -10.932 -0.045 (0)
Fe_tri(OH)4- 9.830e-12 8.855e-12 -11.007 -11.053 -0.045 (0)
Fe_tri3(OH)4+5 2.555e-13 1.874e-14 -12.593 -13.727 -1.135 (0)
Fe_triCl3 1.069e-14 1.071e-14 -13.971 -13.970 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 9.018e-03 -2.000 -2.045 -0.045 -1.14
NaOH 6.897e-22 6.913e-22 -21.161 -21.160 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -2.159e-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 -5.398e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.264e-05 8.264e-05
Fe_tri 1.736e-05 1.736e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.829 Charge balance
pe = 15.801 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1204
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.759e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.652e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 1.626e-05 1.483e-05 -4.789 -4.829 -0.040 0.00
OH- 7.515e-10 6.754e-10 -9.124 -9.170 -0.046 -4.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 7.576e-07 6.824e-07 -6.121 -6.166 -0.045 (0)
Fe_triCl+2 6.335e-10 4.171e-10 -9.198 -9.380 -0.182 (0)
Fe_triCl2+ 1.897e-11 1.708e-11 -10.722 -10.767 -0.045 (0)
Fe_triCl3 1.563e-14 1.567e-14 -13.806 -13.805 0.001 (0)
Fe_di 8.264e-05
Fe_di+2 8.188e-05 5.391e-05 -4.087 -4.268 -0.182 (0)
Fe_diCl+ 7.576e-07 6.824e-07 -6.121 -6.166 -0.045 (0)
Fe_diOH+ 1.275e-09 1.149e-09 -8.894 -8.940 -0.045 (0)
Fe_tri 1.736e-05
Fe_tri(OH)2+ 1.624e-05 1.462e-05 -4.790 -4.835 -0.045 (0)
Fe_triOH+2 9.953e-07 6.553e-07 -6.002 -6.184 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 3.857e-09 1.506e-09 -8.414 -8.822 -0.408 (0)
Fe_triCl+2 6.335e-10 4.171e-10 -9.198 -9.380 -0.182 (0)
Fe_tri2(OH)2+4 6.152e-11 1.156e-11 -10.211 -10.937 -0.726 (0)
Fe_triCl2+ 1.897e-11 1.708e-11 -10.722 -10.767 -0.045 (0)
Fe_tri(OH)4- 8.664e-12 7.804e-12 -11.062 -11.108 -0.045 (0)
Fe_tri3(OH)4+5 4.814e-13 3.532e-14 -12.317 -13.452 -1.135 (0)
Fe_triCl3 1.563e-14 1.567e-14 -13.806 -13.805 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 9.019e-03 -2.000 -2.045 -0.045 -1.14
NaOH 6.077e-22 6.091e-22 -21.216 -21.215 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -1.713e-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 -4.282e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.093e-05 8.093e-05
Fe_tri 1.907e-05 1.907e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.790 Charge balance
pe = 15.839 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1204
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.930e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.312e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 1.777e-05 1.622e-05 -4.750 -4.790 -0.040 0.00
OH- 6.874e-10 6.178e-10 -9.163 -9.209 -0.046 -4.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 7.419e-07 6.683e-07 -6.130 -6.175 -0.045 (0)
Fe_triCl+2 8.278e-10 5.450e-10 -9.082 -9.264 -0.182 (0)
Fe_triCl2+ 2.479e-11 2.233e-11 -10.606 -10.651 -0.045 (0)
Fe_triCl3 2.043e-14 2.047e-14 -13.690 -13.689 0.001 (0)
Fe_di 8.093e-05
Fe_di+2 8.018e-05 5.279e-05 -4.096 -4.277 -0.182 (0)
Fe_diCl+ 7.419e-07 6.683e-07 -6.130 -6.175 -0.045 (0)
Fe_diOH+ 1.143e-09 1.029e-09 -8.942 -8.988 -0.045 (0)
Fe_tri 1.907e-05
Fe_tri(OH)2+ 1.775e-05 1.599e-05 -4.751 -4.796 -0.045 (0)
Fe_triOH+2 1.190e-06 7.833e-07 -5.925 -6.106 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 5.040e-09 1.968e-09 -8.298 -8.706 -0.408 (0)
Fe_triCl+2 8.278e-10 5.450e-10 -9.082 -9.264 -0.182 (0)
Fe_tri2(OH)2+4 8.789e-11 1.652e-11 -10.056 -10.782 -0.726 (0)
Fe_triCl2+ 2.479e-11 2.233e-11 -10.606 -10.651 -0.045 (0)
Fe_tri(OH)4- 7.927e-12 7.140e-12 -11.101 -11.146 -0.045 (0)
Fe_tri3(OH)4+5 7.520e-13 5.518e-14 -12.124 -13.258 -1.134 (0)
Fe_triCl3 2.043e-14 2.047e-14 -13.690 -13.689 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 9.019e-03 -2.000 -2.045 -0.045 -1.14
NaOH 5.559e-22 5.572e-22 -21.255 -21.254 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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 -1.442e-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 -3.606e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 7.948e-05 7.948e-05
Fe_tri 2.052e-05 2.052e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.760 Charge balance
pe = 15.869 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1205
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.075e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.385e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 1.903e-05 1.737e-05 -4.720 -4.760 -0.040 0.00
OH- 6.417e-10 5.768e-10 -9.193 -9.239 -0.046 -4.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 18.13
Fe_diCl+ 7.287e-07 6.564e-07 -6.137 -6.183 -0.045 (0)
Fe_triCl+2 1.017e-09 6.699e-10 -8.993 -9.174 -0.182 (0)
Fe_triCl2+ 3.046e-11 2.744e-11 -10.516 -10.562 -0.045 (0)
Fe_triCl3 2.511e-14 2.516e-14 -13.600 -13.599 0.001 (0)
Fe_di 7.948e-05
Fe_di+2 7.875e-05 5.185e-05 -4.104 -4.285 -0.182 (0)
Fe_diCl+ 7.287e-07 6.564e-07 -6.137 -6.183 -0.045 (0)
Fe_diOH+ 1.048e-09 9.437e-10 -8.980 -9.025 -0.045 (0)
Fe_tri 2.052e-05
Fe_tri(OH)2+ 1.902e-05 1.713e-05 -4.721 -4.766 -0.045 (0)
Fe_triOH+2 1.365e-06 8.988e-07 -5.865 -6.046 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 6.194e-09 2.419e-09 -8.208 -8.616 -0.408 (0)
Fe_triCl+2 1.017e-09 6.699e-10 -8.993 -9.174 -0.182 (0)
Fe_tri2(OH)2+4 1.157e-10 2.174e-11 -9.937 -10.663 -0.726 (0)
Fe_triCl2+ 3.046e-11 2.744e-11 -10.516 -10.562 -0.045 (0)
Fe_tri(OH)4- 7.401e-12 6.667e-12 -11.131 -11.176 -0.045 (0)
Fe_tri3(OH)4+5 1.061e-12 7.782e-14 -11.974 -13.109 -1.134 (0)
Fe_triCl3 2.511e-14 2.516e-14 -13.600 -13.599 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 9.019e-03 -2.000 -2.045 -0.045 -1.14
NaOH 5.190e-22 5.202e-22 -21.285 -21.284 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 -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
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------------------------------
End of Run after 0.07 Seconds.
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