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iphreeqc/ex9.out
Scott R Charlton 16342e4815 merged in http://internalbrr.cr.usgs.gov/svn_GW/phreeqcpp/branches/ErrorHandling 6269-6445 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6446 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-04-11 02:21:16 +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 = 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) = 0.99742
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.317e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.312e-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- 1.129e-07 1.015e-07 -6.947 -6.993 -0.046 -3.66
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 18.17
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 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 9.133e-20 9.154e-20 -19.039 -19.038 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 35.00
------------------------------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, -6.139446e-06. Recovering...
WARNING: Negative moles in solution for Fe_tri, -1.400157e-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 -1.068e-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 -2.672e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.893e-05 9.893e-05
Fe_tri 1.068e-06 1.068e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 6.043 Charge balance
pe = 14.586 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.300e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.832e-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+ 9.917e-07 9.049e-07 -6.004 -6.043 -0.040 0.00
OH- 1.248e-08 1.122e-08 -7.904 -7.950 -0.046 -3.66
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 18.17
Fe_diCl+ 9.065e-07 8.165e-07 -6.043 -6.088 -0.045 (0)
Fe_triCl+2 1.371e-13 9.025e-14 -12.863 -13.045 -0.182 (0)
Fe_triCl2+ 4.104e-15 3.696e-15 -14.387 -14.432 -0.045 (0)
Fe_triCl3 3.382e-18 3.390e-18 -17.471 -17.470 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+ 9.065e-07 8.165e-07 -6.043 -6.088 -0.045 (0)
Fe_diOH+ 2.502e-08 2.253e-08 -7.602 -7.647 -0.045 (0)
Fe_tri 1.068e-06
Fe_tri(OH)2+ 9.441e-07 8.503e-07 -6.025 -6.070 -0.045 (0)
Fe_tri(OH)3 1.207e-07 1.210e-07 -6.918 -6.917 0.001 (0)
Fe_triOH+2 3.532e-09 2.324e-09 -8.452 -8.634 -0.182 (0)
Fe_tri(OH)4- 1.354e-10 1.219e-10 -9.868 -9.914 -0.045 (0)
Fe_tri+3 8.351e-13 3.259e-13 -12.078 -12.487 -0.409 (0)
Fe_triCl+2 1.371e-13 9.025e-14 -12.863 -13.045 -0.182 (0)
Fe_triCl2+ 4.104e-15 3.696e-15 -14.387 -14.432 -0.045 (0)
Fe_tri2(OH)2+4 7.748e-16 1.454e-16 -15.111 -15.837 -0.727 (0)
Fe_triCl3 3.382e-18 3.390e-18 -17.471 -17.470 0.001 (0)
Fe_tri3(OH)4+5 3.528e-19 2.584e-20 -18.453 -19.588 -1.135 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 1.009e-20 1.012e-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 35.00
------------------------------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 -7.432e-07 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.819e-05 9.819e-05
Fe_tri 1.812e-06 1.812e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.806 Charge balance
pe = 14.824 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.030e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.043e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.067e-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+ 1.715e-06 1.565e-06 -5.766 -5.806 -0.040 0.00
OH- 7.219e-09 6.488e-09 -8.142 -8.188 -0.046 -3.66
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 18.17
Fe_diCl+ 8.998e-07 8.105e-07 -6.046 -6.091 -0.045 (0)
Fe_triCl+2 7.281e-13 4.792e-13 -12.138 -12.319 -0.182 (0)
Fe_triCl2+ 2.179e-14 1.963e-14 -13.662 -13.707 -0.045 (0)
Fe_triCl3 1.796e-17 1.800e-17 -16.746 -16.745 0.001 (0)
Fe_di 9.819e-05
Fe_di+2 9.727e-05 6.403e-05 -4.012 -4.194 -0.182 (0)
Fe_diCl+ 8.998e-07 8.105e-07 -6.046 -6.091 -0.045 (0)
Fe_diOH+ 1.436e-08 1.294e-08 -7.843 -7.888 -0.045 (0)
Fe_tri 1.812e-06
Fe_tri(OH)2+ 1.677e-06 1.510e-06 -5.776 -5.821 -0.045 (0)
Fe_tri(OH)3 1.240e-07 1.243e-07 -6.907 -6.906 0.001 (0)
Fe_triOH+2 1.085e-08 7.139e-09 -7.965 -8.146 -0.182 (0)
Fe_tri(OH)4- 8.041e-11 7.243e-11 -10.095 -10.140 -0.045 (0)
Fe_tri+3 4.435e-12 1.731e-12 -11.353 -11.762 -0.409 (0)
Fe_triCl+2 7.281e-13 4.792e-13 -12.138 -12.319 -0.182 (0)
Fe_triCl2+ 2.179e-14 1.963e-14 -13.662 -13.707 -0.045 (0)
Fe_tri2(OH)2+4 7.308e-15 1.372e-15 -14.136 -14.863 -0.727 (0)
Fe_triCl3 1.796e-17 1.800e-17 -16.746 -16.745 0.001 (0)
Fe_tri3(OH)4+5 5.909e-18 4.328e-19 -17.228 -18.364 -1.135 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 5.837e-21 5.851e-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 35.00
------------------------------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 -1.629e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.074e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.656e-05 9.656e-05
Fe_tri 3.441e-06 3.441e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.521 Charge balance
pe = 15.109 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1200
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.673e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.794e-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+ 3.305e-06 3.016e-06 -5.481 -5.521 -0.040 0.00
OH- 3.745e-09 3.366e-09 -8.427 -8.473 -0.046 -3.66
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 18.17
Fe_diCl+ 8.849e-07 7.971e-07 -6.053 -6.098 -0.045 (0)
Fe_triCl+2 5.282e-12 3.477e-12 -11.277 -11.459 -0.182 (0)
Fe_triCl2+ 1.581e-13 1.424e-13 -12.801 -12.846 -0.045 (0)
Fe_triCl3 1.303e-16 1.306e-16 -15.885 -15.884 0.001 (0)
Fe_di 9.656e-05
Fe_di+2 9.567e-05 6.297e-05 -4.019 -4.201 -0.182 (0)
Fe_diCl+ 8.849e-07 7.971e-07 -6.053 -6.098 -0.045 (0)
Fe_diOH+ 7.328e-09 6.601e-09 -8.135 -8.180 -0.045 (0)
Fe_tri 3.441e-06
Fe_tri(OH)2+ 3.274e-06 2.949e-06 -5.485 -5.530 -0.045 (0)
Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 (0)
Fe_triOH+2 4.082e-08 2.687e-08 -7.389 -7.571 -0.182 (0)
Fe_tri(OH)4- 4.227e-11 3.808e-11 -10.374 -10.419 -0.045 (0)
Fe_tri+3 3.217e-11 1.255e-11 -10.493 -10.901 -0.409 (0)
Fe_triCl+2 5.282e-12 3.477e-12 -11.277 -11.459 -0.182 (0)
Fe_triCl2+ 1.581e-13 1.424e-13 -12.801 -12.846 -0.045 (0)
Fe_tri2(OH)2+4 1.035e-13 1.943e-14 -12.985 -13.711 -0.726 (0)
Fe_tri3(OH)4+5 1.634e-16 1.197e-17 -15.787 -16.922 -1.135 (0)
Fe_triCl3 1.303e-16 1.306e-16 -15.885 -15.884 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 3.028e-21 3.036e-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 35.00
------------------------------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 -1.971e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.929e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.459e-05 9.459e-05
Fe_tri 5.412e-06 5.412e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.323 Charge balance
pe = 15.307 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1200
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.644e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.532e-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+ 5.211e-06 4.755e-06 -5.283 -5.323 -0.040 0.00
OH- 2.375e-09 2.135e-09 -8.624 -8.671 -0.046 -3.66
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 18.17
Fe_diCl+ 8.669e-07 7.809e-07 -6.062 -6.107 -0.045 (0)
Fe_triCl+2 2.079e-11 1.369e-11 -10.682 -10.864 -0.182 (0)
Fe_triCl2+ 6.223e-13 5.606e-13 -12.206 -12.251 -0.045 (0)
Fe_triCl3 5.128e-16 5.140e-16 -15.290 -15.289 0.001 (0)
Fe_di 9.459e-05
Fe_di+2 9.372e-05 6.169e-05 -4.028 -4.210 -0.182 (0)
Fe_diCl+ 8.669e-07 7.809e-07 -6.062 -6.107 -0.045 (0)
Fe_diOH+ 4.553e-09 4.101e-09 -8.342 -8.387 -0.045 (0)
Fe_tri 5.412e-06
Fe_tri(OH)2+ 5.184e-06 4.669e-06 -5.285 -5.331 -0.045 (0)
Fe_tri(OH)3 1.262e-07 1.265e-07 -6.899 -6.898 0.001 (0)
Fe_triOH+2 1.019e-07 6.708e-08 -6.992 -7.173 -0.182 (0)
Fe_tri+3 1.266e-10 4.942e-11 -9.898 -10.306 -0.409 (0)
Fe_tri(OH)4- 2.692e-11 2.425e-11 -10.570 -10.615 -0.045 (0)
Fe_triCl+2 2.079e-11 1.369e-11 -10.682 -10.864 -0.182 (0)
Fe_tri2(OH)2+4 6.450e-13 1.211e-13 -12.190 -12.917 -0.726 (0)
Fe_triCl2+ 6.223e-13 5.606e-13 -12.206 -12.251 -0.045 (0)
Fe_tri3(OH)4+5 1.612e-15 1.181e-16 -14.793 -15.928 -1.135 (0)
Fe_triCl3 5.128e-16 5.140e-16 -15.290 -15.289 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 1.921e-21 1.925e-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 35.00
------------------------------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 -1.893e-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 -4.733e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.270e-05 9.270e-05
Fe_tri 7.305e-06 7.305e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.194 Charge balance
pe = 15.436 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1201
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.537e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.355e-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+ 7.019e-06 6.404e-06 -5.154 -5.194 -0.040 0.00
OH- 1.764e-09 1.585e-09 -8.754 -8.800 -0.046 -3.66
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 18.17
Fe_diCl+ 8.496e-07 7.653e-07 -6.071 -6.116 -0.045 (0)
Fe_triCl+2 5.087e-11 3.349e-11 -10.294 -10.475 -0.182 (0)
Fe_triCl2+ 1.523e-12 1.372e-12 -11.817 -11.863 -0.045 (0)
Fe_triCl3 1.255e-15 1.258e-15 -14.901 -14.900 0.001 (0)
Fe_di 9.270e-05
Fe_di+2 9.184e-05 6.046e-05 -4.037 -4.219 -0.182 (0)
Fe_diCl+ 8.496e-07 7.653e-07 -6.071 -6.116 -0.045 (0)
Fe_diOH+ 3.313e-09 2.984e-09 -8.480 -8.525 -0.045 (0)
Fe_tri 7.305e-06
Fe_tri(OH)2+ 6.993e-06 6.299e-06 -5.155 -5.201 -0.045 (0)
Fe_triOH+2 1.851e-07 1.219e-07 -6.733 -6.914 -0.182 (0)
Fe_tri(OH)3 1.264e-07 1.267e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 3.098e-10 1.209e-10 -9.509 -9.917 -0.409 (0)
Fe_triCl+2 5.087e-11 3.349e-11 -10.294 -10.475 -0.182 (0)
Fe_tri(OH)4- 2.002e-11 1.803e-11 -10.699 -10.744 -0.045 (0)
Fe_tri2(OH)2+4 2.129e-12 3.997e-13 -11.672 -12.398 -0.726 (0)
Fe_triCl2+ 1.523e-12 1.372e-12 -11.817 -11.863 -0.045 (0)
Fe_tri3(OH)4+5 7.178e-15 5.261e-16 -14.144 -15.279 -1.135 (0)
Fe_triCl3 1.255e-15 1.258e-15 -14.901 -14.900 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 1.426e-21 1.429e-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 35.00
------------------------------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 -2.429e-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 -6.073e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 9.027e-05 9.027e-05
Fe_tri 9.734e-06 9.734e-06
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 5.071 Charge balance
pe = 15.558 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1202
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.965e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.321e-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+ 9.305e-06 8.490e-06 -5.031 -5.071 -0.040 0.00
OH- 1.330e-09 1.196e-09 -8.876 -8.922 -0.046 -3.66
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 18.17
Fe_diCl+ 8.274e-07 7.453e-07 -6.082 -6.128 -0.045 (0)
Fe_triCl+2 1.186e-10 7.811e-11 -9.926 -10.107 -0.182 (0)
Fe_triCl2+ 3.552e-12 3.199e-12 -11.450 -11.495 -0.045 (0)
Fe_triCl3 2.927e-15 2.934e-15 -14.534 -14.533 0.001 (0)
Fe_di 9.027e-05
Fe_di+2 8.944e-05 5.888e-05 -4.048 -4.230 -0.182 (0)
Fe_diCl+ 8.274e-07 7.453e-07 -6.082 -6.128 -0.045 (0)
Fe_diOH+ 2.434e-09 2.192e-09 -8.614 -8.659 -0.045 (0)
Fe_tri 9.734e-06
Fe_tri(OH)2+ 9.281e-06 8.360e-06 -5.032 -5.078 -0.045 (0)
Fe_triOH+2 3.257e-07 2.144e-07 -6.487 -6.669 -0.182 (0)
Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 7.225e-10 2.820e-10 -9.141 -9.550 -0.409 (0)
Fe_triCl+2 1.186e-10 7.811e-11 -9.926 -10.107 -0.182 (0)
Fe_tri(OH)4- 1.512e-11 1.362e-11 -10.821 -10.866 -0.045 (0)
Fe_tri2(OH)2+4 6.589e-12 1.237e-12 -11.181 -11.908 -0.726 (0)
Fe_triCl2+ 3.552e-12 3.199e-12 -11.450 -11.495 -0.045 (0)
Fe_tri3(OH)4+5 2.948e-14 2.161e-15 -13.530 -14.665 -1.135 (0)
Fe_triCl3 2.927e-15 2.934e-15 -14.534 -14.533 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 1.076e-21 1.078e-21 -20.968 -20.967 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 35.00
------------------------------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 -2.485e-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 -6.213e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.778e-05 8.778e-05
Fe_tri 1.222e-05 1.222e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.975 Charge balance
pe = 15.654 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1202
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.029e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.245e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.615e-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+ 1.161e-05 1.059e-05 -4.935 -4.975 -0.040 0.00
OH- 1.067e-09 9.586e-10 -8.972 -9.018 -0.046 -3.66
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 18.17
Fe_diCl+ 8.047e-07 7.248e-07 -6.094 -6.140 -0.045 (0)
Fe_triCl+2 2.304e-10 1.517e-10 -9.638 -9.819 -0.182 (0)
Fe_triCl2+ 6.897e-12 6.213e-12 -11.161 -11.207 -0.045 (0)
Fe_triCl3 5.684e-15 5.697e-15 -14.245 -14.244 0.001 (0)
Fe_di 8.778e-05
Fe_di+2 8.698e-05 5.726e-05 -4.061 -4.242 -0.182 (0)
Fe_diCl+ 8.047e-07 7.248e-07 -6.094 -6.140 -0.045 (0)
Fe_diOH+ 1.898e-09 1.709e-09 -8.722 -8.767 -0.045 (0)
Fe_tri 1.222e-05
Fe_tri(OH)2+ 1.158e-05 1.043e-05 -4.936 -4.982 -0.045 (0)
Fe_triOH+2 5.070e-07 3.338e-07 -6.295 -6.477 -0.182 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 1.403e-09 5.476e-10 -8.853 -9.261 -0.409 (0)
Fe_triCl+2 2.304e-10 1.517e-10 -9.638 -9.819 -0.182 (0)
Fe_tri2(OH)2+4 1.597e-11 2.999e-12 -10.797 -11.523 -0.726 (0)
Fe_tri(OH)4- 1.213e-11 1.092e-11 -10.916 -10.962 -0.045 (0)
Fe_triCl2+ 6.897e-12 6.213e-12 -11.161 -11.207 -0.045 (0)
Fe_tri3(OH)4+5 8.915e-14 6.537e-15 -13.050 -14.185 -1.135 (0)
Fe_triCl3 5.684e-15 5.697e-15 -14.245 -14.244 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 8.625e-22 8.645e-22 -21.064 -21.063 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 35.00
------------------------------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 -3.117e-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 -7.793e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.467e-05 8.467e-05
Fe_tri 1.533e-05 1.533e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.880 Charge balance
pe = 15.749 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1203
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.557e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.220e-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+ 1.444e-05 1.318e-05 -4.840 -4.880 -0.040 0.00
OH- 8.571e-10 7.704e-10 -9.067 -9.113 -0.046 -3.66
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 18.17
Fe_diCl+ 7.761e-07 6.991e-07 -6.110 -6.155 -0.045 (0)
Fe_triCl+2 4.440e-10 2.923e-10 -9.353 -9.534 -0.182 (0)
Fe_triCl2+ 1.329e-11 1.197e-11 -10.876 -10.922 -0.045 (0)
Fe_triCl3 1.095e-14 1.098e-14 -13.960 -13.959 0.001 (0)
Fe_di 8.467e-05
Fe_di+2 8.389e-05 5.523e-05 -4.076 -4.258 -0.182 (0)
Fe_diCl+ 7.761e-07 6.991e-07 -6.110 -6.155 -0.045 (0)
Fe_diOH+ 1.471e-09 1.325e-09 -8.832 -8.878 -0.045 (0)
Fe_tri 1.533e-05
Fe_tri(OH)2+ 1.442e-05 1.299e-05 -4.841 -4.886 -0.045 (0)
Fe_triOH+2 7.853e-07 5.170e-07 -6.105 -6.286 -0.182 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 2.703e-09 1.056e-09 -8.568 -8.977 -0.408 (0)
Fe_triCl+2 4.440e-10 2.923e-10 -9.353 -9.534 -0.182 (0)
Fe_tri2(OH)2+4 3.830e-11 7.195e-12 -10.417 -11.143 -0.726 (0)
Fe_triCl2+ 1.329e-11 1.197e-11 -10.876 -10.922 -0.045 (0)
Fe_tri(OH)4- 9.751e-12 8.784e-12 -11.011 -11.056 -0.045 (0)
Fe_tri3(OH)4+5 2.662e-13 1.953e-14 -12.575 -13.709 -1.135 (0)
Fe_triCl3 1.095e-14 1.098e-14 -13.960 -13.959 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.43
NaOH 6.932e-22 6.948e-22 -21.159 -21.158 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 35.00
------------------------------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 -2.176e-06 1.000e+00 Fe_di -1
Fe_tri 1
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.442e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.249e-05 8.249e-05
Fe_tri 1.751e-05 1.751e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.825 Charge balance
pe = 15.804 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1204
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.774e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.358e-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+ 1.639e-05 1.495e-05 -4.785 -4.825 -0.040 0.00
OH- 7.553e-10 6.789e-10 -9.122 -9.168 -0.046 -3.66
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 18.17
Fe_diCl+ 7.562e-07 6.812e-07 -6.121 -6.167 -0.045 (0)
Fe_triCl+2 6.491e-10 4.273e-10 -9.188 -9.369 -0.182 (0)
Fe_triCl2+ 1.943e-11 1.751e-11 -10.711 -10.757 -0.045 (0)
Fe_triCl3 1.602e-14 1.605e-14 -13.795 -13.794 0.001 (0)
Fe_di 8.249e-05
Fe_di+2 8.173e-05 5.381e-05 -4.088 -4.269 -0.182 (0)
Fe_diCl+ 7.562e-07 6.812e-07 -6.121 -6.167 -0.045 (0)
Fe_diOH+ 1.263e-09 1.138e-09 -8.899 -8.944 -0.045 (0)
Fe_tri 1.751e-05
Fe_tri(OH)2+ 1.637e-05 1.474e-05 -4.786 -4.831 -0.045 (0)
Fe_triOH+2 1.012e-06 6.660e-07 -5.995 -6.177 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 3.952e-09 1.543e-09 -8.403 -8.812 -0.408 (0)
Fe_triCl+2 6.491e-10 4.273e-10 -9.188 -9.369 -0.182 (0)
Fe_tri2(OH)2+4 6.355e-11 1.194e-11 -10.197 -10.923 -0.726 (0)
Fe_triCl2+ 1.943e-11 1.751e-11 -10.711 -10.757 -0.045 (0)
Fe_tri(OH)4- 8.595e-12 7.742e-12 -11.066 -11.111 -0.045 (0)
Fe_tri3(OH)4+5 5.013e-13 3.678e-14 -12.300 -13.434 -1.135 (0)
Fe_triCl3 1.602e-14 1.605e-14 -13.795 -13.794 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.43
NaOH 6.108e-22 6.123e-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 35.00
------------------------------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 -1.727e-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 -4.317e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 8.076e-05 8.076e-05
Fe_tri 1.924e-05 1.924e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.787 Charge balance
pe = 15.843 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1204
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.947e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -7.785e-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+ 1.791e-05 1.635e-05 -4.747 -4.787 -0.040 0.00
OH- 6.909e-10 6.211e-10 -9.161 -9.207 -0.046 -3.66
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 18.17
Fe_diCl+ 7.404e-07 6.669e-07 -6.131 -6.176 -0.045 (0)
Fe_triCl+2 8.480e-10 5.583e-10 -9.072 -9.253 -0.182 (0)
Fe_triCl2+ 2.539e-11 2.287e-11 -10.595 -10.641 -0.045 (0)
Fe_triCl3 2.092e-14 2.097e-14 -13.679 -13.678 0.001 (0)
Fe_di 8.076e-05
Fe_di+2 8.002e-05 5.269e-05 -4.097 -4.278 -0.182 (0)
Fe_diCl+ 7.404e-07 6.669e-07 -6.131 -6.176 -0.045 (0)
Fe_diOH+ 1.131e-09 1.019e-09 -8.946 -8.992 -0.045 (0)
Fe_tri 1.924e-05
Fe_tri(OH)2+ 1.790e-05 1.612e-05 -4.747 -4.793 -0.045 (0)
Fe_triOH+2 1.209e-06 7.960e-07 -5.918 -6.099 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 5.163e-09 2.016e-09 -8.287 -8.696 -0.408 (0)
Fe_triCl+2 8.480e-10 5.583e-10 -9.072 -9.253 -0.182 (0)
Fe_tri2(OH)2+4 9.076e-11 1.705e-11 -10.042 -10.768 -0.726 (0)
Fe_triCl2+ 2.539e-11 2.287e-11 -10.595 -10.641 -0.045 (0)
Fe_tri(OH)4- 7.864e-12 7.084e-12 -11.104 -11.150 -0.045 (0)
Fe_tri3(OH)4+5 7.828e-13 5.744e-14 -12.106 -13.241 -1.134 (0)
Fe_triCl3 2.092e-14 2.097e-14 -13.679 -13.678 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.43
NaOH 5.588e-22 5.601e-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 35.00
------------------------------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 -1.454e-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 -3.635e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.020e-02 1.020e-02
Fe_di 7.931e-05 7.931e-05
Fe_tri 2.069e-05 2.069e-05
Na 1.000e-02 1.000e-02
----------------------------Description of solution----------------------------
pH = 4.757 Charge balance
pe = 15.873 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1205
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 1.028e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.092e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.942e-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+ 1.919e-05 1.751e-05 -4.717 -4.757 -0.040 0.00
OH- 6.451e-10 5.799e-10 -9.190 -9.237 -0.046 -3.66
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 18.17
Fe_diCl+ 7.271e-07 6.550e-07 -6.138 -6.184 -0.045 (0)
Fe_triCl+2 1.042e-09 6.861e-10 -8.982 -9.164 -0.182 (0)
Fe_triCl2+ 3.120e-11 2.810e-11 -10.506 -10.551 -0.045 (0)
Fe_triCl3 2.571e-14 2.577e-14 -13.590 -13.589 0.001 (0)
Fe_di 7.931e-05
Fe_di+2 7.858e-05 5.174e-05 -4.105 -4.286 -0.182 (0)
Fe_diCl+ 7.271e-07 6.550e-07 -6.138 -6.184 -0.045 (0)
Fe_diOH+ 1.037e-09 9.342e-10 -8.984 -9.030 -0.045 (0)
Fe_tri 2.069e-05
Fe_tri(OH)2+ 1.917e-05 1.727e-05 -4.717 -4.763 -0.045 (0)
Fe_triOH+2 1.387e-06 9.133e-07 -5.858 -6.039 -0.182 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 6.344e-09 2.477e-09 -8.198 -8.606 -0.408 (0)
Fe_triCl+2 1.042e-09 6.861e-10 -8.982 -9.164 -0.182 (0)
Fe_tri2(OH)2+4 1.195e-10 2.245e-11 -9.923 -10.649 -0.726 (0)
Fe_triCl2+ 3.120e-11 2.810e-11 -10.506 -10.551 -0.045 (0)
Fe_tri(OH)4- 7.344e-12 6.615e-12 -11.134 -11.179 -0.045 (0)
Fe_tri3(OH)4+5 1.104e-12 8.099e-14 -11.957 -13.092 -1.134 (0)
Fe_triCl3 2.571e-14 2.577e-14 -13.590 -13.589 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 20.00
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.43
NaOH 5.217e-22 5.230e-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 35.00
------------------------------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.
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