max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 16:44:49 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/ex9.out
David L Parkhurst 0642749631 Merged ErrorHandling 6119-6268 changes. 
All reactant structs have been removed.
Tony's pressure uses mu in pressure term of log_k.
Test cases run, discriminant check at 1e-8.

Still want to optimize out some k_temp calls and checks for same T, P, mu.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-03-06 23:42:49 +00:00

1325 lines
59 KiB
Plaintext
Raw Blame History

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) = 0.99752
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) = 25.00
Electrical balance (eq) = -1.911e-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- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046 (0)
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 9.171e-03 -1.991 -2.038 -0.046 17.82
Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 (0)
Fe_di 1.000e-04
Fe_di+2 9.886e-05 6.510e-05 -4.005 -4.186 -0.181 (0)
Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 (0)
Fe_diOH+ 2.285e-07 2.058e-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 (0)
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.21
NaOH 5.943e-10 5.957e-10 -9.226 -9.225 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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: Negative moles in solution for Fe_tri, -5.977575e-06. Recovering...
WARNING: Negative moles in solution for Fe_tri, -1.366854e-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 -2.645e-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
Specific Conductance (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -6.782e-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+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040 0.00
OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 (0)
H2O 5.551e+01 9.997e-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 17.91
Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 (0)
Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 (0)
Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 (0)
Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001 (0)
Fe_di 9.894e-05
Fe_di+2 9.801e-05 6.455e-05 -4.009 -4.190 -0.181 (0)
Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 (0)
Fe_diOH+ 2.527e-08 2.277e-08 -7.597 -7.643 -0.045 (0)
Fe_tri 1.058e-06
Fe_tri(OH)2+ 9.336e-07 8.410e-07 -6.030 -6.075 -0.045 (0)
Fe_tri(OH)3 1.206e-07 1.209e-07 -6.919 -6.918 0.001 (0)
Fe_triOH+2 3.457e-09 2.277e-09 -8.461 -8.643 -0.181 (0)
Fe_tri(OH)4- 1.365e-10 1.229e-10 -9.865 -9.910 -0.045 (0)
Fe_tri+3 8.092e-13 3.162e-13 -12.092 -12.500 -0.408 (0)
Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 (0)
Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 (0)
Fe_tri2(OH)2+4 7.418e-16 1.396e-16 -15.130 -15.855 -0.726 (0)
Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001 (0)
Fe_tri3(OH)4+5 3.336e-19 2.452e-20 -18.477 -19.610 -1.134 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1199
Density (g/cm3) = 0.99752
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) = -6.258e-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+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040 0.00
OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 (0)
H2O 5.551e+01 9.997e-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 17.91
Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 (0)
Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 (0)
Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 (0)
Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001 (0)
Fe_di 9.821e-05
Fe_di+2 9.729e-05 6.408e-05 -4.012 -4.193 -0.181 (0)
Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 (0)
Fe_diOH+ 1.451e-08 1.307e-08 -7.838 -7.884 -0.045 (0)
Fe_tri 1.794e-06
Fe_tri(OH)2+ 1.660e-06 1.495e-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 1.063e-08 7.000e-09 -7.974 -8.155 -0.181 (0)
Fe_tri(OH)4- 8.110e-11 7.306e-11 -10.091 -10.136 -0.045 (0)
Fe_tri+3 4.302e-12 1.681e-12 -11.366 -11.774 -0.408 (0)
Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 (0)
Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 (0)
Fe_tri2(OH)2+4 7.010e-15 1.319e-15 -14.154 -14.880 -0.726 (0)
Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001 (0)
Fe_tri3(OH)4+5 5.604e-18 4.120e-19 -17.252 -18.385 -1.134 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1200
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -5.893e-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+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040 0.00
OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 (0)
H2O 5.551e+01 9.997e-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 17.91
Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 (0)
Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 (0)
Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 (0)
Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001 (0)
Fe_di 9.659e-05
Fe_di+2 9.570e-05 6.303e-05 -4.019 -4.200 -0.181 (0)
Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 (0)
Fe_diOH+ 7.403e-09 6.669e-09 -8.131 -8.176 -0.045 (0)
Fe_tri 3.408e-06
Fe_tri(OH)2+ 3.242e-06 2.921e-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 4.003e-08 2.636e-08 -7.398 -7.579 -0.181 (0)
Fe_tri(OH)4- 4.265e-11 3.842e-11 -10.370 -10.415 -0.045 (0)
Fe_tri+3 3.123e-11 1.220e-11 -10.505 -10.913 -0.408 (0)
Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 (0)
Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 (0)
Fe_tri2(OH)2+4 9.943e-14 1.871e-14 -13.002 -13.728 -0.725 (0)
Fe_tri3(OH)4+5 1.553e-16 1.142e-17 -15.809 -16.942 -1.134 (0)
Fe_triCl3 1.267e-16 1.270e-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 (0)
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1200
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -3.928e-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+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040 0.00
OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 (0)
H2O 5.551e+01 9.997e-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 17.91
Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 (0)
Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 (0)
Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 (0)
Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001 (0)
Fe_di 9.464e-05
Fe_di+2 9.377e-05 6.176e-05 -4.028 -4.209 -0.181 (0)
Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 (0)
Fe_diOH+ 4.600e-09 4.144e-09 -8.337 -8.383 -0.045 (0)
Fe_tri 5.361e-06
Fe_tri(OH)2+ 5.135e-06 4.626e-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 9.996e-08 6.584e-08 -7.000 -7.182 -0.181 (0)
Fe_tri+3 1.230e-10 4.806e-11 -9.910 -10.318 -0.408 (0)
Fe_tri(OH)4- 2.716e-11 2.447e-11 -10.566 -10.611 -0.045 (0)
Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 (0)
Fe_tri2(OH)2+4 6.200e-13 1.167e-13 -12.208 -12.933 -0.725 (0)
Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 (0)
Fe_tri3(OH)4+5 1.533e-15 1.128e-16 -14.814 -15.948 -1.133 (0)
Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1201
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -3.210e-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+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040 0.00
OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 (0)
H2O 5.551e+01 9.997e-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 17.91
Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 (0)
Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 (0)
Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 (0)
Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001 (0)
Fe_di 9.276e-05
Fe_di+2 9.191e-05 6.054e-05 -4.037 -4.218 -0.181 (0)
Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 (0)
Fe_diOH+ 3.347e-09 3.016e-09 -8.475 -8.521 -0.045 (0)
Fe_tri 7.236e-06
Fe_tri(OH)2+ 6.928e-06 6.241e-06 -5.159 -5.205 -0.045 (0)
Fe_triOH+2 1.817e-07 1.196e-07 -6.741 -6.922 -0.181 (0)
Fe_tri(OH)3 1.263e-07 1.266e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 3.010e-10 1.176e-10 -9.521 -9.929 -0.408 (0)
Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 (0)
Fe_tri(OH)4- 2.020e-11 1.819e-11 -10.695 -10.740 -0.045 (0)
Fe_tri2(OH)2+4 2.047e-12 3.853e-13 -11.689 -12.414 -0.725 (0)
Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 (0)
Fe_tri3(OH)4+5 6.830e-15 5.024e-16 -14.166 -15.299 -1.133 (0)
Fe_triCl3 1.221e-15 1.224e-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 (0)
Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1202
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -4.452e-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+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040 0.00
OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 (0)
Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 (0)
Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 (0)
Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001 (0)
Fe_di 9.036e-05
Fe_di+2 8.953e-05 5.897e-05 -4.048 -4.229 -0.181 (0)
Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 (0)
Fe_diOH+ 2.459e-09 2.216e-09 -8.609 -8.655 -0.045 (0)
Fe_tri 9.642e-06
Fe_tri(OH)2+ 9.195e-06 8.284e-06 -5.036 -5.082 -0.045 (0)
Fe_triOH+2 3.197e-07 2.106e-07 -6.495 -6.677 -0.181 (0)
Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 7.023e-10 2.745e-10 -9.153 -9.561 -0.408 (0)
Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 (0)
Fe_tri(OH)4- 1.525e-11 1.374e-11 -10.817 -10.862 -0.045 (0)
Fe_tri2(OH)2+4 6.340e-12 1.193e-12 -11.198 -11.923 -0.725 (0)
Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 (0)
Fe_tri3(OH)4+5 2.807e-14 2.065e-15 -13.552 -14.685 -1.133 (0)
Fe_triCl3 2.850e-15 2.857e-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 (0)
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1202
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -4.193e-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+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040 0.00
OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 (0)
Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 (0)
Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 (0)
Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001 (0)
Fe_di 8.790e-05
Fe_di+2 8.709e-05 5.737e-05 -4.060 -4.241 -0.181 (0)
Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 (0)
Fe_diOH+ 1.918e-09 1.728e-09 -8.717 -8.763 -0.045 (0)
Fe_tri 1.210e-05
Fe_tri(OH)2+ 1.148e-05 1.034e-05 -4.940 -4.985 -0.045 (0)
Fe_triOH+2 4.978e-07 3.279e-07 -6.303 -6.484 -0.181 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0)
Fe_tri+3 1.364e-09 5.332e-10 -8.865 -9.273 -0.408 (0)
Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 (0)
Fe_tri2(OH)2+4 1.537e-11 2.894e-12 -10.813 -11.539 -0.725 (0)
Fe_tri(OH)4- 1.223e-11 1.102e-11 -10.912 -10.958 -0.045 (0)
Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 (0)
Fe_tri3(OH)4+5 8.494e-14 6.251e-15 -13.071 -14.204 -1.133 (0)
Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1203
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -4.316e-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+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040 0.00
OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 (0)
Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 (0)
Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 (0)
Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001 (0)
Fe_di 8.481e-05
Fe_di+2 8.403e-05 5.535e-05 -4.076 -4.257 -0.181 (0)
Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 (0)
Fe_diOH+ 1.487e-09 1.340e-09 -8.828 -8.873 -0.045 (0)
Fe_tri 1.519e-05
Fe_tri(OH)2+ 1.429e-05 1.288e-05 -4.845 -4.890 -0.045 (0)
Fe_triOH+2 7.712e-07 5.080e-07 -6.113 -6.294 -0.181 (0)
Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 2.630e-09 1.028e-09 -8.580 -8.988 -0.408 (0)
Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 (0)
Fe_tri2(OH)2+4 3.689e-11 6.947e-12 -10.433 -11.158 -0.725 (0)
Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 (0)
Fe_tri(OH)4- 9.835e-12 8.861e-12 -11.007 -11.053 -0.045 (0)
Fe_tri3(OH)4+5 2.539e-13 1.869e-14 -12.595 -13.728 -1.133 (0)
Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1204
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -4.235e-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+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040 0.00
OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 (0)
Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 (0)
Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 (0)
Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001 (0)
Fe_di 8.265e-05
Fe_di+2 8.189e-05 5.395e-05 -4.087 -4.268 -0.181 (0)
Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 (0)
Fe_diOH+ 1.277e-09 1.150e-09 -8.894 -8.939 -0.045 (0)
Fe_tri 1.735e-05
Fe_tri(OH)2+ 1.622e-05 1.462e-05 -4.790 -4.835 -0.045 (0)
Fe_triOH+2 9.937e-07 6.546e-07 -6.003 -6.184 -0.181 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 3.845e-09 1.503e-09 -8.415 -8.823 -0.408 (0)
Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 (0)
Fe_tri2(OH)2+4 6.124e-11 1.153e-11 -10.213 -10.938 -0.725 (0)
Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 (0)
Fe_tri(OH)4- 8.668e-12 7.809e-12 -11.062 -11.107 -0.045 (0)
Fe_tri3(OH)4+5 4.783e-13 3.522e-14 -12.320 -13.453 -1.133 (0)
Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1205
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -5.088e-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+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040 0.00
OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 (0)
Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 (0)
Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 (0)
Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001 (0)
Fe_di 8.094e-05
Fe_di+2 8.020e-05 5.283e-05 -4.096 -4.277 -0.181 (0)
Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 (0)
Fe_diOH+ 1.144e-09 1.031e-09 -8.942 -8.987 -0.045 (0)
Fe_tri 1.906e-05
Fe_tri(OH)2+ 1.774e-05 1.598e-05 -4.751 -4.796 -0.045 (0)
Fe_triOH+2 1.188e-06 7.825e-07 -5.925 -6.107 -0.181 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 5.025e-09 1.965e-09 -8.299 -8.707 -0.408 (0)
Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 (0)
Fe_tri2(OH)2+4 8.749e-11 1.648e-11 -10.058 -10.783 -0.725 (0)
Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 (0)
Fe_tri(OH)4- 7.930e-12 7.145e-12 -11.101 -11.146 -0.045 (0)
Fe_tri3(OH)4+5 7.472e-13 5.503e-14 -12.127 -13.259 -1.133 (0)
Fe_triCl3 2.040e-14 2.045e-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 (0)
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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 1.
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 K(T, P) 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
Specific Conductance (uS/cm, 25 oC) = 1205
Density (g/cm3) = 0.99752
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) = 25.00
Electrical balance (eq) = -5.776e-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+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040 0.00
OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 (0)
Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 (0)
Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 (0)
Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001 (0)
Fe_di 7.950e-05
Fe_di+2 7.877e-05 5.189e-05 -4.104 -4.285 -0.181 (0)
Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 (0)
Fe_diOH+ 1.049e-09 9.450e-10 -8.979 -9.025 -0.045 (0)
Fe_tri 2.050e-05
Fe_tri(OH)2+ 1.900e-05 1.712e-05 -4.721 -4.766 -0.045 (0)
Fe_triOH+2 1.363e-06 8.979e-07 -5.866 -6.047 -0.181 (0)
Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0)
Fe_tri+3 6.176e-09 2.415e-09 -8.209 -8.617 -0.408 (0)
Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 (0)
Fe_tri2(OH)2+4 1.152e-10 2.170e-11 -9.939 -10.664 -0.725 (0)
Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 (0)
Fe_tri(OH)4- 7.405e-12 6.671e-12 -11.130 -11.176 -0.045 (0)
Fe_tri3(OH)4+5 1.054e-12 7.762e-14 -11.977 -13.110 -1.133 (0)
Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001 (0)
O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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.
-----------
Reference in New Issue View Git Blame Copy Permalink