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iphreeqc/ex9.out
David L Parkhurst 8b99971aca New compiler, lots of diffs in test cases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2042 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2007-05-09 21:26:19 +00:00

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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 = 10^(SI("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
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")
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)
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.308e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -2.549e-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
Species Molality Activity Molality Activity Gamma
OH- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046
H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045
Fe_di 1.000e-04
Fe_di+2 9.886e-05 6.510e-05 -4.005 -4.186 -0.181
Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045
Fe_diOH+ 2.285e-07 2.058e-07 -6.641 -6.687 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045
NaOH 5.943e-10 5.957e-10 -9.226 -9.225 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element Fe_tri has negative moles in solution, -5.977575e-06.
Erroneous mole balance occurs as moles are added to produce zero moles.
Usually caused by KINETICS, REACTION, or diffuse layer calculation.
May be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer.
WARNING: Element Fe_tri has negative moles in solution, -1.366854e-06.
Erroneous mole balance occurs as moles are added to produce zero moles.
Usually caused by KINETICS, REACTION, or diffuse layer calculation.
May be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
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 KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-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 = 6.048 Charge balance
pe = 14.582 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.289e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 8.511e-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
Species Molality Activity Molality Activity Gamma
H+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040
OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045
Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181
Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045
Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001
Fe_di 9.894e-05
Fe_di+2 9.801e-05 6.455e-05 -4.009 -4.190 -0.181
Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045
Fe_diOH+ 2.527e-08 2.277e-08 -7.597 -7.643 -0.045
Fe_tri 1.058e-06
Fe_tri(OH)2+ 9.336e-07 8.410e-07 -6.030 -6.075 -0.045
Fe_tri(OH)3 1.206e-07 1.209e-07 -6.919 -6.918 0.001
Fe_triOH+2 3.457e-09 2.277e-09 -8.461 -8.643 -0.181
Fe_tri(OH)4- 1.365e-10 1.229e-10 -9.865 -9.910 -0.045
Fe_tri+3 8.092e-13 3.162e-13 -12.092 -12.500 -0.408
Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181
Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045
Fe_tri2(OH)2+4 7.418e-16 1.396e-16 -15.130 -15.855 -0.726
Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001
Fe_tri3(OH)4+5 3.336e-19 2.452e-20 -18.477 -19.610 -1.134
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045
NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.64 5.64 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 2.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 400 seconds (Incremented time: 500 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -7.364e-07 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.821e-05 9.821e-05
Fe_tri 1.794e-06 1.794e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.810 Charge balance
pe = 14.820 Adjusted to redox equilibrium
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) = 25.000
Electrical balance (eq) = 8.443e-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
Species Molality Activity Molality Activity Gamma
H+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040
OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045
Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181
Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045
Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001
Fe_di 9.821e-05
Fe_di+2 9.729e-05 6.408e-05 -4.012 -4.193 -0.181
Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045
Fe_diOH+ 1.451e-08 1.307e-08 -7.838 -7.884 -0.045
Fe_tri 1.794e-06
Fe_tri(OH)2+ 1.660e-06 1.495e-06 -5.780 -5.825 -0.045
Fe_tri(OH)3 1.239e-07 1.242e-07 -6.907 -6.906 0.001
Fe_triOH+2 1.063e-08 7.000e-09 -7.974 -8.155 -0.181
Fe_tri(OH)4- 8.110e-11 7.306e-11 -10.091 -10.136 -0.045
Fe_tri+3 4.302e-12 1.681e-12 -11.366 -11.774 -0.408
Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181
Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045
Fe_tri2(OH)2+4 7.010e-15 1.319e-15 -14.154 -14.880 -0.726
Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001
Fe_tri3(OH)4+5 5.604e-18 4.120e-19 -17.252 -18.385 -1.134
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045
NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.65 5.65 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 3.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 3100 seconds (Incremented time: 3600 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.614e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.659e-05 9.659e-05
Fe_tri 3.408e-06 3.408e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.525 Charge balance
pe = 15.105 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.639e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 9.302e-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
Species Molality Activity Molality Activity Gamma
H+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040
OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045
Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181
Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045
Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001
Fe_di 9.659e-05
Fe_di+2 9.570e-05 6.303e-05 -4.019 -4.200 -0.181
Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045
Fe_diOH+ 7.403e-09 6.669e-09 -8.131 -8.176 -0.045
Fe_tri 3.408e-06
Fe_tri(OH)2+ 3.242e-06 2.921e-06 -5.489 -5.534 -0.045
Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001
Fe_triOH+2 4.003e-08 2.636e-08 -7.398 -7.579 -0.181
Fe_tri(OH)4- 4.265e-11 3.842e-11 -10.370 -10.415 -0.045
Fe_tri+3 3.123e-11 1.220e-11 -10.505 -10.913 -0.408
Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181
Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045
Fe_tri2(OH)2+4 9.943e-14 1.871e-14 -13.002 -13.728 -0.725
Fe_tri3(OH)4+5 1.553e-16 1.142e-17 -15.809 -16.942 -1.134
Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045
NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 4.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 10800 seconds (Incremented time: 14400 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.953e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.464e-05 9.464e-05
Fe_tri 5.361e-06 5.361e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.327 Charge balance
pe = 15.303 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.592e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 6.863e-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
Species Molality Activity Molality Activity Gamma
H+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040
OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045
Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181
Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045
Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001
Fe_di 9.464e-05
Fe_di+2 9.377e-05 6.176e-05 -4.028 -4.209 -0.181
Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045
Fe_diOH+ 4.600e-09 4.144e-09 -8.337 -8.383 -0.045
Fe_tri 5.361e-06
Fe_tri(OH)2+ 5.135e-06 4.626e-06 -5.289 -5.335 -0.045
Fe_tri(OH)3 1.261e-07 1.264e-07 -6.899 -6.898 0.001
Fe_triOH+2 9.996e-08 6.584e-08 -7.000 -7.182 -0.181
Fe_tri+3 1.230e-10 4.806e-11 -9.910 -10.318 -0.408
Fe_tri(OH)4- 2.716e-11 2.447e-11 -10.566 -10.611 -0.045
Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181
Fe_tri2(OH)2+4 6.200e-13 1.167e-13 -12.208 -12.933 -0.725
Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045
Fe_tri3(OH)4+5 1.533e-15 1.128e-16 -14.814 -15.948 -1.133
Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045
NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 5.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 21600 seconds (Incremented time: 36000 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.875e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.276e-05 9.276e-05
Fe_tri 7.236e-06 7.236e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.197 Charge balance
pe = 15.432 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.467e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 6.862e-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
Species Molality Activity Molality Activity Gamma
H+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040
OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045
Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181
Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045
Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001
Fe_di 9.276e-05
Fe_di+2 9.191e-05 6.054e-05 -4.037 -4.218 -0.181
Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045
Fe_diOH+ 3.347e-09 3.016e-09 -8.475 -8.521 -0.045
Fe_tri 7.236e-06
Fe_tri(OH)2+ 6.928e-06 6.241e-06 -5.159 -5.205 -0.045
Fe_triOH+2 1.817e-07 1.196e-07 -6.741 -6.922 -0.181
Fe_tri(OH)3 1.263e-07 1.266e-07 -6.898 -6.897 0.001
Fe_tri+3 3.010e-10 1.176e-10 -9.521 -9.929 -0.408
Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181
Fe_tri(OH)4- 2.020e-11 1.819e-11 -10.695 -10.740 -0.045
Fe_tri2(OH)2+4 2.047e-12 3.853e-13 -11.689 -12.414 -0.725
Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045
Fe_tri3(OH)4+5 6.830e-15 5.024e-16 -14.166 -15.299 -1.133
Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045
NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 6.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 50400 seconds (Incremented time: 86400 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -2.406e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.036e-05 9.036e-05
Fe_tri 9.642e-06 9.642e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.075 Charge balance
pe = 15.554 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.873e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 6.872e-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
Species Molality Activity Molality Activity Gamma
H+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040
OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045
Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181
Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045
Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001
Fe_di 9.036e-05
Fe_di+2 8.953e-05 5.897e-05 -4.048 -4.229 -0.181
Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045
Fe_diOH+ 2.459e-09 2.216e-09 -8.609 -8.655 -0.045
Fe_tri 9.642e-06
Fe_tri(OH)2+ 9.195e-06 8.284e-06 -5.036 -5.082 -0.045
Fe_triOH+2 3.197e-07 2.106e-07 -6.495 -6.677 -0.181
Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001
Fe_tri+3 7.023e-10 2.745e-10 -9.153 -9.561 -0.408
Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181
Fe_tri(OH)4- 1.525e-11 1.374e-11 -10.817 -10.862 -0.045
Fe_tri2(OH)2+4 6.340e-12 1.193e-12 -11.198 -11.923 -0.725
Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045
Fe_tri3(OH)4+5 2.807e-14 2.065e-15 -13.552 -14.685 -1.133
Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045
NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 7.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 86400 seconds (Incremented time: 172800 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -2.462e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.790e-05 8.790e-05
Fe_tri 1.210e-05 1.210e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.979 Charge balance
pe = 15.651 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.233e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 6.869e-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
Species Molality Activity Molality Activity Gamma
H+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040
OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045
Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181
Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045
Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001
Fe_di 8.790e-05
Fe_di+2 8.709e-05 5.737e-05 -4.060 -4.241 -0.181
Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045
Fe_diOH+ 1.918e-09 1.728e-09 -8.717 -8.763 -0.045
Fe_tri 1.210e-05
Fe_tri(OH)2+ 1.148e-05 1.034e-05 -4.940 -4.985 -0.045
Fe_triOH+2 4.978e-07 3.279e-07 -6.303 -6.484 -0.181
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001
Fe_tri+3 1.364e-09 5.332e-10 -8.865 -9.273 -0.408
Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181
Fe_tri2(OH)2+4 1.537e-11 2.894e-12 -10.813 -11.539 -0.725
Fe_tri(OH)4- 1.223e-11 1.102e-11 -10.912 -10.958 -0.045
Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045
Fe_tri3(OH)4+5 8.494e-14 6.251e-15 -13.071 -14.204 -1.133
Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045
NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 8.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 172800 seconds (Incremented time: 345600 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -3.088e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.481e-05 8.481e-05
Fe_tri 1.519e-05 1.519e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.884 Charge balance
pe = 15.745 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.542e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 6.875e-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
Species Molality Activity Molality Activity Gamma
H+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040
OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045
Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181
Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045
Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001
Fe_di 8.481e-05
Fe_di+2 8.403e-05 5.535e-05 -4.076 -4.257 -0.181
Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045
Fe_diOH+ 1.487e-09 1.340e-09 -8.828 -8.873 -0.045
Fe_tri 1.519e-05
Fe_tri(OH)2+ 1.429e-05 1.288e-05 -4.845 -4.890 -0.045
Fe_triOH+2 7.712e-07 5.080e-07 -6.113 -6.294 -0.181
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001
Fe_tri+3 2.630e-09 1.028e-09 -8.580 -8.988 -0.408
Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181
Fe_tri2(OH)2+4 3.689e-11 6.947e-12 -10.433 -11.158 -0.725
Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045
Fe_tri(OH)4- 9.835e-12 8.861e-12 -11.007 -11.053 -0.045
Fe_tri3(OH)4+5 2.539e-13 1.869e-14 -12.595 -13.728 -1.133
Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045
NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 9.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 172800 seconds (Incremented time: 518400 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -2.157e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.265e-05 8.265e-05
Fe_tri 1.735e-05 1.735e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.829 Charge balance
pe = 15.800 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.758e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 5.284e-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
Species Molality Activity Molality Activity Gamma
H+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040
OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045
Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181
Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045
Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001
Fe_di 8.265e-05
Fe_di+2 8.189e-05 5.395e-05 -4.087 -4.268 -0.181
Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045
Fe_diOH+ 1.277e-09 1.150e-09 -8.894 -8.939 -0.045
Fe_tri 1.735e-05
Fe_tri(OH)2+ 1.622e-05 1.462e-05 -4.790 -4.835 -0.045
Fe_triOH+2 9.937e-07 6.546e-07 -6.003 -6.184 -0.181
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001
Fe_tri+3 3.845e-09 1.503e-09 -8.415 -8.823 -0.408
Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181
Fe_tri2(OH)2+4 6.124e-11 1.153e-11 -10.213 -10.938 -0.725
Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045
Fe_tri(OH)4- 8.668e-12 7.809e-12 -11.062 -11.107 -0.045
Fe_tri3(OH)4+5 4.783e-13 3.522e-14 -12.320 -13.453 -1.133
Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045
NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 10.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 172800 seconds (Incremented time: 691200 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.711e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.094e-05 8.094e-05
Fe_tri 1.906e-05 1.906e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.790 Charge balance
pe = 15.839 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.929e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 5.592e-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
Species Molality Activity Molality Activity Gamma
H+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040
OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045
Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181
Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045
Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001
Fe_di 8.094e-05
Fe_di+2 8.020e-05 5.283e-05 -4.096 -4.277 -0.181
Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045
Fe_diOH+ 1.144e-09 1.031e-09 -8.942 -8.987 -0.045
Fe_tri 1.906e-05
Fe_tri(OH)2+ 1.774e-05 1.598e-05 -4.751 -4.796 -0.045
Fe_triOH+2 1.188e-06 7.825e-07 -5.925 -6.107 -0.181
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001
Fe_tri+3 5.025e-09 1.965e-09 -8.299 -8.707 -0.408
Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181
Fe_tri2(OH)2+4 8.749e-11 1.648e-11 -10.058 -10.783 -0.725
Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045
Fe_tri(OH)4- 7.930e-12 7.145e-12 -11.101 -11.146 -0.045
Fe_tri3(OH)4+5 7.472e-13 5.503e-14 -12.127 -13.259 -1.133
Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045
NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
Reaction step 11.
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1. Kinetics defined in simulation 2.
Kinetics 1. Kinetics defined in simulation 2.
Time step: 172800 seconds (Incremented time: 864000 seconds)
Rate name Delta Moles Total Moles Reactant Coefficient
Fe_di_ox -1.441e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 7.950e-05 7.950e-05
Fe_tri 2.050e-05 2.050e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.760 Charge balance
pe = 15.869 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.073e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 5.634e-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
Species Molality Activity Molality Activity Gamma
H+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040
OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045
Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181
Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045
Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001
Fe_di 7.950e-05
Fe_di+2 7.877e-05 5.189e-05 -4.104 -4.285 -0.181
Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045
Fe_diOH+ 1.049e-09 9.450e-10 -8.979 -9.025 -0.045
Fe_tri 2.050e-05
Fe_tri(OH)2+ 1.900e-05 1.712e-05 -4.721 -4.766 -0.045
Fe_triOH+2 1.363e-06 8.979e-07 -5.866 -6.047 -0.181
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001
Fe_tri+3 6.176e-09 2.415e-09 -8.209 -8.617 -0.408
Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181
Fe_tri2(OH)2+4 1.152e-10 2.170e-11 -9.939 -10.664 -0.725
Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045
Fe_tri(OH)4- 7.405e-12 6.671e-12 -11.130 -11.176 -0.045
Fe_tri3(OH)4+5 1.054e-12 7.762e-14 -11.977 -13.110 -1.133
Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045
NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
-----------
End of run.
-----------
No memory leaks
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