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iphreeqc/ex11.out
David L Parkhurst c144420ba5 Has PR calculations. 
PBasic not used here. Will compare to this.




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2011-11-08 20:11:46 +00:00

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Input file: ../examples/ex11
Output file: ex11.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.
------------------------------------
PRINT
TITLE Example 11.--Transport and ion exchange.
SOLUTION 0 CaCl2
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Ca 0.6
Cl 1.2
SOLUTION 1-40 Initial solution for column
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Na 1.0
K 0.2
N(5) 1.2
EXCHANGE 1-40
equilibrate 1
X 0.0011
ADVECTION
cells 40
shifts 120
punch_cells 40
punch_frequency 1
print_cells 40
print_frequency 20
SELECTED_OUTPUT
file ex11adv.sel
reset false
step
totals Na Cl K Ca
USER_PUNCH
heading Pore_vol
10 PUNCH (STEP_NO + .5) / 40.
END
-----
TITLE
-----
Example 11.--Transport and ion exchange.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. CaCl2
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-04 6.000e-04
Cl 1.200e-03 1.200e-03
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.156e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 4.099e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2
Initial solution 1. Initial solution for column
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-04 2.000e-04
N(5) 1.200e-03 1.200e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99706
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -8.377e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+02
Total O = 5.551035e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 0. CaCl2
Using exchange 1. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 4.933e-04 9.866e-04 8.969e-01 -0.069
KX 9.224e-05 9.224e-05 8.385e-02 -0.018
NaX 2.120e-05 2.120e-05 1.928e-02 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.067e-04 1.067e-04
Cl 1.200e-03 1.200e-03
K 4.584e-04 4.584e-04
Na 5.281e-04 5.281e-04
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 159
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.307e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.103e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 9.601e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.042e-07 1.003e-07 -6.982 -6.999 -0.017
OH- 1.040e-07 9.983e-08 -6.983 -7.001 -0.018
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 1.067e-04
Ca+2 1.067e-04 9.098e-05 -3.972 -4.041 -0.069
CaOH+ 1.568e-10 1.506e-10 -9.805 -9.822 -0.018
Cl 1.200e-03
Cl- 1.200e-03 1.152e-03 -2.921 -2.938 -0.018
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 4.584e-04
K+ 4.584e-04 4.402e-04 -3.339 -3.356 -0.018
KOH 1.522e-11 1.522e-11 -10.818 -10.818 0.000
Na 5.281e-04
Na+ 5.281e-04 5.073e-04 -3.277 -3.295 -0.017
NaOH 3.342e-11 3.343e-11 -10.476 -10.476 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.82 -6.23 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2
------------------------------------
Beginning of advection calculations.
------------------------------------
Beginning of advection time step 1, cumulative pore volumes 0.025000.
Beginning of advection time step 2, cumulative pore volumes 0.050000.
Beginning of advection time step 3, cumulative pore volumes 0.075000.
Beginning of advection time step 4, cumulative pore volumes 0.100000.
Beginning of advection time step 5, cumulative pore volumes 0.125000.
Beginning of advection time step 6, cumulative pore volumes 0.150000.
Beginning of advection time step 7, cumulative pore volumes 0.175000.
Beginning of advection time step 8, cumulative pore volumes 0.200000.
Beginning of advection time step 9, cumulative pore volumes 0.225000.
Beginning of advection time step 10, cumulative pore volumes 0.250000.
Beginning of advection time step 11, cumulative pore volumes 0.275000.
Beginning of advection time step 12, cumulative pore volumes 0.300000.
Beginning of advection time step 13, cumulative pore volumes 0.325000.
Beginning of advection time step 14, cumulative pore volumes 0.350000.
Beginning of advection time step 15, cumulative pore volumes 0.375000.
Beginning of advection time step 16, cumulative pore volumes 0.400000.
Beginning of advection time step 17, cumulative pore volumes 0.425000.
Beginning of advection time step 18, cumulative pore volumes 0.450000.
Beginning of advection time step 19, cumulative pore volumes 0.475000.
Beginning of advection time step 20, cumulative pore volumes 0.500000.
Cell 40.
Using solution 40. Solution after simulation 1.
Using exchange 40. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
NH4X 3.038e-63 3.038e-63 2.761e-60 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-04 2.000e-04
N 1.200e-03 1.200e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99706
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.321e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0
Total H = 1.110124e+02
Total O = 5.551035e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017
NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000
N(0) 1.729e-19
N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000
N(3) 2.485e-16
NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017
N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
Beginning of advection time step 21, cumulative pore volumes 0.525000.
Beginning of advection time step 22, cumulative pore volumes 0.550000.
Beginning of advection time step 23, cumulative pore volumes 0.575000.
Beginning of advection time step 24, cumulative pore volumes 0.600000.
Beginning of advection time step 25, cumulative pore volumes 0.625000.
Beginning of advection time step 26, cumulative pore volumes 0.650000.
Beginning of advection time step 27, cumulative pore volumes 0.675000.
Beginning of advection time step 28, cumulative pore volumes 0.700000.
Beginning of advection time step 29, cumulative pore volumes 0.725000.
Beginning of advection time step 30, cumulative pore volumes 0.750000.
Beginning of advection time step 31, cumulative pore volumes 0.775000.
Beginning of advection time step 32, cumulative pore volumes 0.800000.
Beginning of advection time step 33, cumulative pore volumes 0.825000.
Beginning of advection time step 34, cumulative pore volumes 0.850000.
Beginning of advection time step 35, cumulative pore volumes 0.875000.
Beginning of advection time step 36, cumulative pore volumes 0.900000.
Beginning of advection time step 37, cumulative pore volumes 0.925000.
Beginning of advection time step 38, cumulative pore volumes 0.950000.
Beginning of advection time step 39, cumulative pore volumes 0.975000.
Beginning of advection time step 40, cumulative pore volumes 1.000000.
Cell 40.
Using solution 40. Solution after simulation 1.
Using exchange 40. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.200e-03 1.200e-03
K 2.000e-04 2.000e-04
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 152
Density (g/cm3) = 0.99710
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.748e-20
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.960e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 1.200e-03
Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.54 -5.95 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2
Beginning of advection time step 41, cumulative pore volumes 1.025000.
Beginning of advection time step 42, cumulative pore volumes 1.050000.
Beginning of advection time step 43, cumulative pore volumes 1.075000.
Beginning of advection time step 44, cumulative pore volumes 1.100000.
Beginning of advection time step 45, cumulative pore volumes 1.125000.
Beginning of advection time step 46, cumulative pore volumes 1.150000.
Beginning of advection time step 47, cumulative pore volumes 1.175000.
Beginning of advection time step 48, cumulative pore volumes 1.200000.
Beginning of advection time step 49, cumulative pore volumes 1.225000.
Beginning of advection time step 50, cumulative pore volumes 1.250000.
Beginning of advection time step 51, cumulative pore volumes 1.275000.
Beginning of advection time step 52, cumulative pore volumes 1.300000.
Beginning of advection time step 53, cumulative pore volumes 1.325000.
Beginning of advection time step 54, cumulative pore volumes 1.350000.
Beginning of advection time step 55, cumulative pore volumes 1.375000.
Beginning of advection time step 56, cumulative pore volumes 1.400000.
Beginning of advection time step 57, cumulative pore volumes 1.425000.
Beginning of advection time step 58, cumulative pore volumes 1.450000.
Beginning of advection time step 59, cumulative pore volumes 1.475000.
Beginning of advection time step 60, cumulative pore volumes 1.500000.
Cell 40.
Using solution 40. Solution after simulation 1.
Using exchange 40. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 7.000e-04 7.000e-04 6.363e-01 -0.017
NaX 4.000e-04 4.000e-04 3.637e-01 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.200e-03 1.200e-03
K 3.105e-04 3.105e-04
Na 8.895e-04 8.895e-04
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99710
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.003e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 3.548e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 1.200e-03
Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 3.105e-04
K+ 3.105e-04 2.986e-04 -3.508 -3.525 -0.017
KOH 1.033e-11 1.033e-11 -10.986 -10.986 0.000
Na 8.895e-04
Na+ 8.895e-04 8.558e-04 -3.051 -3.068 -0.017
NaOH 5.641e-11 5.643e-11 -10.249 -10.249 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.59 -6.01 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2
Beginning of advection time step 61, cumulative pore volumes 1.525000.
Beginning of advection time step 62, cumulative pore volumes 1.550000.
Beginning of advection time step 63, cumulative pore volumes 1.575000.
Beginning of advection time step 64, cumulative pore volumes 1.600000.
Beginning of advection time step 65, cumulative pore volumes 1.625000.
Beginning of advection time step 66, cumulative pore volumes 1.650000.
Beginning of advection time step 67, cumulative pore volumes 1.675000.
Beginning of advection time step 68, cumulative pore volumes 1.700000.
Beginning of advection time step 69, cumulative pore volumes 1.725000.
Beginning of advection time step 70, cumulative pore volumes 1.750000.
Beginning of advection time step 71, cumulative pore volumes 1.775000.
Beginning of advection time step 72, cumulative pore volumes 1.800000.
Beginning of advection time step 73, cumulative pore volumes 1.825000.
Beginning of advection time step 74, cumulative pore volumes 1.850000.
Beginning of advection time step 75, cumulative pore volumes 1.875000.
Beginning of advection time step 76, cumulative pore volumes 1.900000.
Beginning of advection time step 77, cumulative pore volumes 1.925000.
Beginning of advection time step 78, cumulative pore volumes 1.950000.
Beginning of advection time step 79, cumulative pore volumes 1.975000.
Beginning of advection time step 80, cumulative pore volumes 2.000000.
Cell 40.
Using solution 40. Solution after simulation 1.
Using exchange 40. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081
KX 6.870e-09 6.870e-09 6.246e-06 -0.021
NaX 2.513e-21 2.513e-21 2.285e-18 -0.020
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-04 6.000e-04
Cl 1.200e-03 1.200e-03
K 7.667e-08 7.667e-08
Na 1.406e-19 1.406e-19
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.069e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 3.087e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 6
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04
Ca+2 6.000e-04 4.984e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.220e-10 -9.065 -9.085 -0.020
Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 7.667e-08
K+ 7.667e-08 7.312e-08 -7.115 -7.136 -0.021
KOH 2.519e-15 2.520e-15 -14.599 -14.599 0.000
Na 1.406e-19
Na+ 1.406e-19 1.341e-19 -18.852 -18.872 -0.020
NaOH 8.804e-27 8.807e-27 -26.055 -26.055 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -23.40 -21.81 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2
Beginning of advection time step 81, cumulative pore volumes 2.025000.
Beginning of advection time step 82, cumulative pore volumes 2.050000.
Beginning of advection time step 83, cumulative pore volumes 2.075000.
Beginning of advection time step 84, cumulative pore volumes 2.100000.
Beginning of advection time step 85, cumulative pore volumes 2.125000.
Beginning of advection time step 86, cumulative pore volumes 2.150000.
Beginning of advection time step 87, cumulative pore volumes 2.175000.
Beginning of advection time step 88, cumulative pore volumes 2.200000.
Beginning of advection time step 89, cumulative pore volumes 2.225000.
Beginning of advection time step 90, cumulative pore volumes 2.250000.
Beginning of advection time step 91, cumulative pore volumes 2.275000.
Beginning of advection time step 92, cumulative pore volumes 2.300000.
Beginning of advection time step 93, cumulative pore volumes 2.325000.
Beginning of advection time step 94, cumulative pore volumes 2.350000.
Beginning of advection time step 95, cumulative pore volumes 2.375000.
Beginning of advection time step 96, cumulative pore volumes 2.400000.
Beginning of advection time step 97, cumulative pore volumes 2.425000.
Beginning of advection time step 98, cumulative pore volumes 2.450000.
Beginning of advection time step 99, cumulative pore volumes 2.475000.
Beginning of advection time step 100, cumulative pore volumes 2.500000.
Cell 40.
Using solution 40. Solution after simulation 1.
Using exchange 40. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-04 6.000e-04
Cl 1.200e-03 1.200e-03
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.156e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 4.099e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2
Beginning of advection time step 101, cumulative pore volumes 2.525000.
Beginning of advection time step 102, cumulative pore volumes 2.550000.
Beginning of advection time step 103, cumulative pore volumes 2.575000.
Beginning of advection time step 104, cumulative pore volumes 2.600000.
Beginning of advection time step 105, cumulative pore volumes 2.625000.
Beginning of advection time step 106, cumulative pore volumes 2.650000.
Beginning of advection time step 107, cumulative pore volumes 2.675000.
Beginning of advection time step 108, cumulative pore volumes 2.700000.
Beginning of advection time step 109, cumulative pore volumes 2.725000.
Beginning of advection time step 110, cumulative pore volumes 2.750000.
Beginning of advection time step 111, cumulative pore volumes 2.775000.
Beginning of advection time step 112, cumulative pore volumes 2.800000.
Beginning of advection time step 113, cumulative pore volumes 2.825000.
Beginning of advection time step 114, cumulative pore volumes 2.850000.
Beginning of advection time step 115, cumulative pore volumes 2.875000.
Beginning of advection time step 116, cumulative pore volumes 2.900000.
Beginning of advection time step 117, cumulative pore volumes 2.925000.
Beginning of advection time step 118, cumulative pore volumes 2.950000.
Beginning of advection time step 119, cumulative pore volumes 2.975000.
Beginning of advection time step 120, cumulative pore volumes 3.000000.
Cell 40.
Using solution 40. Solution after simulation 1.
Using exchange 40. Exchange assemblage after simulation 1.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-04 6.000e-04
Cl 1.200e-03 1.200e-03
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.156e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 4.099e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-40 Initial solution for column
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Na 1.0
K 0.2
N(5) 1.2
EXCHANGE 1-40
equilibrate 1
X 0.0011
TRANSPORT
cells 40
length 0.002
shifts 120
time_step 720.0
flow_direction forward
boundary_conditions flux flux
diffc 0.0e-9
dispersivity 0.002
correct_disp true
punch 40
punch_frequency 1
print 40
print_frequency 20
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
file ex11trn.sel
reset false
step
totals Na Cl K Ca
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Initial solution for column
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-04 2.000e-04
N(5) 1.200e-03 1.200e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99706
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -8.377e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+02
Total O = 5.551035e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Initial solution for column
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
NH4X 3.038e-63 3.038e-63 2.761e-60 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-04 2.000e-04
N 1.200e-03 1.200e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99706
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.325e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0
Total H = 1.110124e+02
Total O = 5.551035e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017
NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000
N(0) 1.729e-19
N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000
N(3) 2.485e-16
NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017
N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
------------------------------------
Beginning of transport calculations.
------------------------------------
-------------------------------
Equilibrating initial solutions
-------------------------------
Using solution 40. Initial solution for column
Using exchange 40. Exchanger defined in simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
NH4X 3.038e-63 3.038e-63 2.761e-60 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-04 2.000e-04
N 1.200e-03 1.200e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99706
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.325e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0
Total H = 1.110124e+02
Total O = 5.551035e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017
NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000
N(0) 1.729e-19
N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000
N(3) 2.485e-16
NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017
N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
Transport step 1.
Transport step 1. Mixrun 1.
Transport step 1. Mixrun 2.
Transport step 1. Mixrun 3.
Transport step 1. Mixrun 4.
Transport step 2.
Transport step 2. Mixrun 1.
Transport step 2. Mixrun 2.
Transport step 2. Mixrun 3.
Transport step 2. Mixrun 4.
Transport step 3.
Transport step 3. Mixrun 1.
Transport step 3. Mixrun 2.
Transport step 3. Mixrun 3.
Transport step 3. Mixrun 4.
Transport step 4.
Transport step 4. Mixrun 1.
Transport step 4. Mixrun 2.
Transport step 4. Mixrun 3.
Transport step 4. Mixrun 4.
Transport step 5.
Transport step 5. Mixrun 1.
Transport step 5. Mixrun 2.
Transport step 5. Mixrun 3.
Transport step 5. Mixrun 4.
Transport step 6.
Transport step 6. Mixrun 1.
Transport step 6. Mixrun 2.
Transport step 6. Mixrun 3.
Transport step 6. Mixrun 4.
Transport step 7.
Transport step 7. Mixrun 1.
Transport step 7. Mixrun 2.
Transport step 7. Mixrun 3.
Transport step 7. Mixrun 4.
Transport step 8.
Transport step 8. Mixrun 1.
Transport step 8. Mixrun 2.
Transport step 8. Mixrun 3.
Transport step 8. Mixrun 4.
Transport step 9.
Transport step 9. Mixrun 1.
Transport step 9. Mixrun 2.
Transport step 9. Mixrun 3.
Transport step 9. Mixrun 4.
Transport step 10.
Transport step 10. Mixrun 1.
Transport step 10. Mixrun 2.
Transport step 10. Mixrun 3.
Transport step 10. Mixrun 4.
Transport step 11.
Transport step 11. Mixrun 1.
Transport step 11. Mixrun 2.
Transport step 11. Mixrun 3.
Transport step 11. Mixrun 4.
Transport step 12.
Transport step 12. Mixrun 1.
Transport step 12. Mixrun 2.
Transport step 12. Mixrun 3.
Transport step 12. Mixrun 4.
Transport step 13.
Transport step 13. Mixrun 1.
Transport step 13. Mixrun 2.
Transport step 13. Mixrun 3.
Transport step 13. Mixrun 4.
Transport step 14.
Transport step 14. Mixrun 1.
Transport step 14. Mixrun 2.
Transport step 14. Mixrun 3.
Transport step 14. Mixrun 4.
Transport step 15.
Transport step 15. Mixrun 1.
Transport step 15. Mixrun 2.
Transport step 15. Mixrun 3.
Transport step 15. Mixrun 4.
Transport step 16.
Transport step 16. Mixrun 1.
Transport step 16. Mixrun 2.
Transport step 16. Mixrun 3.
Transport step 16. Mixrun 4.
Transport step 17.
Transport step 17. Mixrun 1.
Transport step 17. Mixrun 2.
Transport step 17. Mixrun 3.
Transport step 17. Mixrun 4.
Transport step 18.
Transport step 18. Mixrun 1.
Transport step 18. Mixrun 2.
Transport step 18. Mixrun 3.
Transport step 18. Mixrun 4.
Transport step 19.
Transport step 19. Mixrun 1.
Transport step 19. Mixrun 2.
Transport step 19. Mixrun 3.
Transport step 19. Mixrun 4.
Transport step 20.
Transport step 20. Mixrun 1.
Transport step 20. Mixrun 2.
Transport step 20. Mixrun 3.
Transport step 20. Mixrun 4.
Using mix 40.
Using exchange 40. Exchange assemblage after simulation 2.
Mixture 40.
2.625e-01 Solution 39 Solution after simulation 2.
0.000e+00 Solution 41 Solution after simulation 2.
7.375e-01 Solution 40 Solution after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
NH4X 3.033e-63 3.033e-63 2.757e-60 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.848e-06 1.848e-06
K 2.000e-04 2.000e-04
N 1.198e-03 1.198e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99706
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.546e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 1.566e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02
Total O = 5.551035e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 1.848e-06
Cl- 1.848e-06 1.777e-06 -5.733 -5.750 -0.017
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.858 -62.875 -0.017
NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000
N(0) 1.724e-19
N2 8.618e-20 8.620e-20 -19.065 -19.064 0.000
N(3) 2.481e-16
NO2- 2.481e-16 2.386e-16 -15.605 -15.622 -0.017
N(5) 1.198e-03
NO3- 1.198e-03 1.152e-03 -2.921 -2.939 -0.017
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -10.35 -8.77 1.58 NaCl
N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
Transport step 21.
Transport step 21. Mixrun 1.
Transport step 21. Mixrun 2.
Transport step 21. Mixrun 3.
Transport step 21. Mixrun 4.
Transport step 22.
Transport step 22. Mixrun 1.
Transport step 22. Mixrun 2.
Transport step 22. Mixrun 3.
Transport step 22. Mixrun 4.
Transport step 23.
Transport step 23. Mixrun 1.
Transport step 23. Mixrun 2.
Transport step 23. Mixrun 3.
Transport step 23. Mixrun 4.
Transport step 24.
Transport step 24. Mixrun 1.
Transport step 24. Mixrun 2.
Transport step 24. Mixrun 3.
Transport step 24. Mixrun 4.
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Using mix 40.
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Mixture 40.
2.625e-01 Solution 39 Solution after simulation 2.
0.000e+00 Solution 41 Solution after simulation 2.
7.375e-01 Solution 40 Solution after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.512e-04 5.512e-04 5.011e-01 -0.017
NaX 5.488e-04 5.488e-04 4.989e-01 -0.017
NH4X 1.315e-63 1.315e-63 1.196e-60 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 6.801e-04 6.801e-04
K 2.004e-04 2.004e-04
N 5.199e-04 5.199e-04
Na 9.996e-04 9.996e-04
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 150
Density (g/cm3) = 0.99709
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.821e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 8.884e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02
Total O = 5.550831e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 6.801e-04
Cl- 6.801e-04 6.540e-04 -3.167 -3.184 -0.017
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.004e-04
K+ 2.004e-04 1.927e-04 -3.698 -3.715 -0.017
KOH 6.666e-12 6.668e-12 -11.176 -11.176 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -63.220 -63.238 -0.017
NH3 0.000e+00 0.000e+00 -65.483 -65.483 0.000
N(0) 3.246e-20
N2 1.623e-20 1.624e-20 -19.790 -19.790 0.000
N(3) 1.077e-16
NO2- 1.077e-16 1.035e-16 -15.968 -15.985 -0.017
N(5) 5.199e-04
NO3- 5.199e-04 4.999e-04 -3.284 -3.301 -0.017
Na 9.996e-04
Na+ 9.996e-04 9.617e-04 -3.000 -3.017 -0.017
NaOH 6.340e-11 6.341e-11 -10.198 -10.198 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.78 -6.20 1.58 NaCl
N2(g) -16.53 -19.79 -3.26 N2
NH3(g) -67.25 -65.48 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
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Using mix 40.
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Mixture 40.
2.625e-01 Solution 39 Solution after simulation 2.
0.000e+00 Solution 41 Solution after simulation 2.
7.375e-01 Solution 40 Solution after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 9.451e-04 9.451e-04 8.592e-01 -0.017
NaX 1.549e-04 1.549e-04 1.408e-01 -0.017
CaX2 2.150e-20 4.300e-20 3.909e-17 -0.067
NH4X 3.848e-65 3.848e-65 3.498e-62 -0.017
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.153e-23 9.153e-23
Cl 1.171e-03 1.171e-03
K 6.589e-04 6.589e-04
N 2.918e-05 2.918e-05
Na 5.411e-04 5.411e-04
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 13.628 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 163
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.737e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 3.043e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02
Total O = 5.550684e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 9.153e-23
Ca+2 9.153e-23 7.852e-23 -22.038 -22.105 -0.067
CaOH+ 1.352e-28 1.301e-28 -27.869 -27.886 -0.017
Cl 1.171e-03
Cl- 1.171e-03 1.126e-03 -2.932 -2.948 -0.017
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 6.589e-04
K+ 6.589e-04 6.337e-04 -3.181 -3.198 -0.017
KOH 2.192e-11 2.193e-11 -10.659 -10.659 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -64.471 -64.489 -0.017
NH3 0.000e+00 0.000e+00 -66.734 -66.734 0.000
N(0) 1.022e-22
N2 5.111e-23 5.113e-23 -22.291 -22.291 0.000
N(3) 6.043e-18
NO2- 6.043e-18 5.810e-18 -17.219 -17.236 -0.017
N(5) 2.918e-05
NO3- 2.918e-05 2.805e-05 -4.535 -4.552 -0.017
Na 5.411e-04
Na+ 5.411e-04 5.206e-04 -3.267 -3.284 -0.017
NaOH 3.432e-11 3.433e-11 -10.464 -10.464 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.81 -6.23 1.58 NaCl
N2(g) -19.03 -22.29 -3.26 N2
NH3(g) -68.50 -66.73 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
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Using mix 40.
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2.625e-01 Solution 39 Solution after simulation 2.
0.000e+00 Solution 41 Solution after simulation 2.
7.375e-01 Solution 40 Solution after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 5.430e-04 1.086e-03 9.874e-01 -0.079
KX 1.370e-05 1.370e-05 1.245e-02 -0.020
NaX 2.152e-07 2.152e-07 1.956e-04 -0.020
NH4X 5.225e-68 5.225e-68 4.750e-65 -0.020
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 5.226e-04 5.226e-04
Cl 1.199e-03 1.199e-03
K 1.436e-04 1.436e-04
N 5.912e-07 5.912e-07
Na 1.130e-05 1.130e-05
----------------------------Description of solution----------------------------
pH = 6.998 Charge balance
pe = 13.629 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 157
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.723e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.177e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 9.758e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.050e-07 1.006e-07 -6.979 -6.998 -0.019
OH- 1.043e-07 9.954e-08 -6.982 -7.002 -0.020
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 5.226e-04
Ca+2 5.226e-04 4.358e-04 -3.282 -3.361 -0.079
CaOH+ 7.530e-10 7.191e-10 -9.123 -9.143 -0.020
Cl 1.199e-03
Cl- 1.199e-03 1.145e-03 -2.921 -2.941 -0.020
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 1.436e-04
K+ 1.436e-04 1.370e-04 -3.843 -3.863 -0.020
KOH 4.723e-12 4.725e-12 -11.326 -11.326 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -66.161 -66.182 -0.020
NH3 0.000e+00 0.000e+00 -68.429 -68.429 0.000
N(0) 4.165e-26
N2 2.083e-26 2.083e-26 -25.681 -25.681 0.000
N(3) 1.224e-19
NO2- 1.224e-19 1.168e-19 -18.912 -18.932 -0.020
N(5) 5.912e-07
NO3- 5.912e-07 5.642e-07 -6.228 -6.249 -0.020
Na 1.130e-05
Na+ 1.130e-05 1.080e-05 -4.947 -4.967 -0.020
NaOH 7.089e-13 7.092e-13 -12.149 -12.149 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -9.49 -7.91 1.58 NaCl
N2(g) -22.42 -25.68 -3.26 N2
NH3(g) -70.20 -68.43 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
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Using mix 40.
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2.625e-01 Solution 39 Solution after simulation 2.
0.000e+00 Solution 41 Solution after simulation 2.
7.375e-01 Solution 40 Solution after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 5.499e-04 1.100e-03 9.999e-01 -0.080
KX 1.363e-07 1.363e-07 1.239e-04 -0.021
NaX 1.851e-09 1.851e-09 1.683e-06 -0.020
NH4X 6.359e-70 6.359e-70 5.781e-67 -0.021
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 5.992e-04 5.992e-04
Cl 1.200e-03 1.200e-03
K 1.520e-06 1.520e-06
N 7.648e-09 7.648e-09
Na 1.035e-07 1.035e-07
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.799e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.989e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 7.774e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 5.992e-04
Ca+2 5.992e-04 4.978e-04 -3.222 -3.303 -0.080
CaOH+ 8.606e-10 8.210e-10 -9.065 -9.086 -0.020
Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 1.520e-06
K+ 1.520e-06 1.450e-06 -5.818 -5.839 -0.021
KOH 4.994e-14 4.996e-14 -13.302 -13.301 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -68.049 -68.070 -0.021
NH3 0.000e+00 0.000e+00 -70.317 -70.317 0.000
N(0) 6.963e-30
N2 3.481e-30 3.483e-30 -29.458 -29.458 0.000
N(3) 1.584e-21
NO2- 1.584e-21 1.510e-21 -20.800 -20.821 -0.021
N(5) 7.648e-09
NO3- 7.648e-09 7.291e-09 -8.116 -8.137 -0.021
Na 1.035e-07
Na+ 1.035e-07 9.874e-08 -6.985 -7.006 -0.020
NaOH 6.480e-15 6.483e-15 -14.188 -14.188 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -11.53 -9.95 1.58 NaCl
N2(g) -26.20 -29.46 -3.26 N2
NH3(g) -72.09 -70.32 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
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Using mix 40.
Using exchange 40. Exchange assemblage after simulation 2.
Mixture 40.
2.625e-01 Solution 39 Solution after simulation 2.
0.000e+00 Solution 41 Solution after simulation 2.
7.375e-01 Solution 40 Solution after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.100e-03 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081
KX 1.753e-09 1.753e-09 1.593e-06 -0.021
NaX 1.743e-11 1.743e-11 1.585e-08 -0.020
NH4X 6.565e-72 6.565e-72 5.969e-69 -0.021
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-04 6.000e-04
Cl 1.200e-03 1.200e-03
K 1.956e-08 1.956e-08
N 7.901e-11 7.901e-11
Na 9.751e-10 9.751e-10
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.194e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 1.160e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02
Total O = 5.550675e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 1.956e-08
K+ 1.956e-08 1.865e-08 -7.709 -7.729 -0.021
KOH 6.425e-16 6.428e-16 -15.192 -15.192 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -70.035 -70.056 -0.021
NH3 0.000e+00 0.000e+00 -72.303 -72.303 0.000
N(0) 7.431e-34
N2 3.716e-34 3.717e-34 -33.430 -33.430 0.000
N(3) 1.636e-23
NO2- 1.636e-23 1.560e-23 -22.786 -22.807 -0.021
N(5) 7.901e-11
NO3- 7.901e-11 7.532e-11 -10.102 -10.123 -0.021
Na 9.751e-10
Na+ 9.751e-10 9.305e-10 -9.011 -9.031 -0.020
NaOH 6.107e-17 6.109e-17 -16.214 -16.214 0.000
O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -13.55 -11.97 1.58 NaCl
N2(g) -30.17 -33.43 -3.26 N2
NH3(g) -74.07 -72.30 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2
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End of simulation.
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------------------------------------
Reading input data for simulation 3.
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End of run.
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