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Input file: ../examples/ex8
Output file: ex8.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 8.--Sorption of zinc on hydrous iron oxides.
SURFACE_SPECIES
Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.18
Hfo_sOH = Hfo_sO- + H+
log_k -8.82
Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
log_k 0.66
Hfo_wOH + H+ = Hfo_wOH2+
log_k 7.18
Hfo_wOH = Hfo_wO- + H+
log_k -8.82
Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
log_k -2.32
SURFACE 1
Hfo_sOH 5e-6 600. 0.09
Hfo_wOH 2e-4
END
-----
TITLE
-----
Example 8.--Sorption of zinc on hydrous iron oxides.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1
units mmol/kgw
pH 8.0
Zn 0.0001
Na 100. charge
N(5) 100.
SELECTED_OUTPUT
file Zn1e_7
reset false
USER_PUNCH
10 FOR i = 5.0 to 8 STEP 0.25
20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$
30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
50 a$ = a$ + "END" + EOL$
60 PUNCH a$
70 NEXT i
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
-----------------------------Solution composition------------------------------
Elements Molality Moles
N(5) 1.000e-01 1.000e-01
Na 1.000e-01 1.000e-01 Charge balance
Zn 1.000e-07 1.000e-07
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 9916
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.326e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.944e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
Total O = 5.580622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 1.000e-01
Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40
Zn 1.000e-07
Zn+2 9.102e-08 3.424e-08 -7.041 -7.465 -0.425 -24.68
ZnOH+ 4.790e-09 3.742e-09 -8.320 -8.427 -0.107 (0)
Zn(OH)2 4.184e-09 4.282e-09 -8.378 -8.368 0.010 (0)
Zn(OH)3- 1.727e-12 1.349e-12 -11.763 -11.870 -0.107 (0)
Zn(OH)4-2 5.722e-17 2.131e-17 -16.242 -16.671 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -24.05 -27.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
SOLUTION 2
units mmol/kgw
pH 8.0
Zn 0.1
Na 100. charge
N(5) 100.
SELECTED_OUTPUT
file Zn1e_4
reset false
USER_PUNCH
10 FOR i = 5 to 8 STEP 0.25
20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$
30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
50 a$ = a$ + "END" + EOL$
60 PUNCH a$
70 NEXT i
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
N(5) 1.000e-01 1.000e-01
Na 9.981e-02 9.981e-02 Charge balance
Zn 1.000e-04 1.000e-04
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00266
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.447e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 7.200e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
Total O = 5.580623e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61
N(5) 1.000e-01
NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.77
Na 9.981e-02
Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40
Zn 1.000e-04
Zn+2 9.103e-05 3.423e-05 -4.041 -4.466 -0.425 -24.68
ZnOH+ 4.789e-06 3.741e-06 -5.320 -5.427 -0.107 (0)
Zn(OH)2 4.183e-06 4.280e-06 -5.379 -5.369 0.010 (0)
Zn(OH)3- 1.727e-09 1.349e-09 -8.763 -8.870 -0.107 (0)
Zn(OH)4-2 5.722e-14 2.131e-14 -13.242 -13.671 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -24.05 -27.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
PHASES
Fix_H+
H+ = H+
log_k 0.0
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
SELECTED_OUTPUT
file ex8.sel
reset true
molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+
USER_PUNCH
10
USER_GRAPH 1 Example 8
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
-chart_title "Total Zn = 1e-7 molal"
-axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
-axis_scale x_axis 5.0 8.0 1 0.25
-axis_scale y_axis 1e-11 1e-6 1 1 log
-axis_scale sy_axis -0.15 0 0.03
-start
10 GRAPH_X -LA("H+")
20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
30 GRAPH_SY CHARGE_BALANCE * 1e3
-end
Reading data from Zn1e_7 ...
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.00 -5.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.272e-04
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
1.123e-04 Surface charge, eq
2.006e-01 sigma, C/m²
1.228e-01 psi, V
-4.779e+00 -F*psi/RT
8.404e-03 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH2+ 2.777e-06 0.555 2.777e-06 -5.556
Hfo_sOH 2.183e-06 0.437 2.183e-06 -5.661
Hfo_sO- 3.932e-08 0.008 3.932e-08 -7.405
Hfo_sOZn+ 3.145e-10 0.000 3.145e-10 -9.502
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954
Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059
Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803
Hfo_wOZn+ 1.317e-11 0.000 1.317e-11 -10.880
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.987e-02 9.987e-02
Zn 9.967e-08 9.967e-08
----------------------------Description of solution----------------------------
pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.994e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.211e-05
Temperature (°C) = 25.00
Electrical balance (eq) = -1.123e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 16
Total H = 1.110122e+02
Total O = 5.580609e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00
OH- 1.324e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42
N(0) 1.543e-06
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
N(3) 2.412e-13
NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77
Na 9.987e-02
Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09
O(0) 3.858e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40
Zn 9.967e-08
Zn+2 9.967e-08 3.750e-08 -7.001 -7.426 -0.425 -24.68
ZnOH+ 5.245e-12 4.098e-12 -11.280 -11.387 -0.107 (0)
Zn(OH)2 4.582e-15 4.689e-15 -14.339 -14.329 0.010 (0)
Zn(OH)3- 1.892e-21 1.478e-21 -20.723 -20.830 -0.107 (0)
Zn(OH)4-2 6.266e-29 2.334e-29 -28.203 -28.632 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.24 -43.34 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -2.93 -6.10 -3.18 N2
NH3(g) -58.84 -57.04 1.80 NH3
O2(g) -2.81 -5.70 -2.89 O2
Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 6.
------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5.2500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.25 -5.25 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.059e-04
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
9.667e-05 Surface charge, eq
1.727e-01 sigma, C/m²
1.152e-01 psi, V
-4.486e+00 -F*psi/RT
1.127e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 2.521e-06 0.504 2.521e-06 -5.598
Hfo_sOH2+ 2.418e-06 0.484 2.418e-06 -5.617
Hfo_sO- 6.023e-08 0.012 6.023e-08 -7.220
Hfo_sOZn+ 8.608e-10 0.000 8.608e-10 -9.065
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.009e-04 0.504 1.009e-04 -3.996
Hfo_wOH2+ 9.673e-05 0.484 9.673e-05 -4.014
Hfo_wO- 2.410e-06 0.012 2.410e-06 -5.618
Hfo_wOZn+ 3.606e-11 0.000 3.606e-11 -10.443
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.990e-02 9.990e-02
Zn 9.910e-08 9.910e-08
----------------------------Description of solution----------------------------
pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.995e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.811e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -9.667e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 15
Total H = 1.110122e+02
Total O = 5.580611e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00
OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42
N(0) 1.111e-06
N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29
N(3) 2.843e-13
NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77
Na 9.990e-02
Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09
O(0) 2.776e-06
O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40
Zn 9.910e-08
Zn+2 9.909e-08 3.728e-08 -7.004 -7.428 -0.425 -24.68
ZnOH+ 9.274e-12 7.245e-12 -11.033 -11.140 -0.107 (0)
Zn(OH)2 1.441e-14 1.474e-14 -13.841 -13.831 0.010 (0)
Zn(OH)3- 1.058e-20 8.262e-21 -19.976 -20.083 -0.107 (0)
Zn(OH)4-2 6.230e-28 2.321e-28 -27.206 -27.634 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.17 -43.27 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.07 -6.25 -3.18 N2
NH3(g) -58.80 -57.01 1.80 NH3
O2(g) -2.96 -5.85 -2.89 O2
Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 7.
------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5.5000e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.50 -5.50 0.00
NaOH is reactant 1.000e+01 1.000e+01 8.808e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
8.214e-05 Surface charge, eq
1.468e-01 sigma, C/m²
1.071e-01 psi, V
-4.168e+00 -F*psi/RT
1.548e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 2.821e-06 0.564 2.821e-06 -5.550
Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680
Hfo_sO- 8.724e-08 0.017 8.724e-08 -7.059
Hfo_sOZn+ 2.317e-09 0.000 2.317e-09 -8.635
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.129e-04 0.564 1.129e-04 -3.947
Hfo_wOH2+ 8.362e-05 0.418 8.362e-05 -4.078
Hfo_wO- 3.491e-06 0.017 3.491e-06 -5.457
Hfo_wOZn+ 9.707e-11 0.000 9.707e-11 -10.013
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.991e-02 9.991e-02
Zn 9.759e-08 9.759e-08
----------------------------Description of solution----------------------------
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.996e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.827e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -8.214e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 16
Total H = 1.110123e+02
Total O = 5.580613e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00
OH- 4.188e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
N(3) 3.351e-13
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.991e-02
Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
Zn 9.759e-08
Zn+2 9.757e-08 3.671e-08 -7.011 -7.435 -0.425 -24.68
ZnOH+ 1.624e-11 1.269e-11 -10.789 -10.897 -0.107 (0)
Zn(OH)2 4.486e-14 4.590e-14 -13.348 -13.338 0.010 (0)
Zn(OH)3- 5.855e-20 4.574e-20 -19.232 -19.340 -0.107 (0)
Zn(OH)4-2 6.134e-27 2.285e-27 -26.212 -26.641 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.10 -43.20 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.21 -6.39 -3.18 N2
NH3(g) -58.77 -56.97 1.80 NH3
O2(g) -3.10 -5.99 -2.89 O2
Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 8.
------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5.7500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.75 -5.75 0.00
NaOH is reactant 1.000e+01 1.000e+01 7.292e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
6.888e-05 Surface charge, eq
1.231e-01 sigma, C/m²
9.838e-02 psi, V
-3.829e+00 -F*psi/RT
2.173e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.075e-06 0.615 3.075e-06 -5.512
Hfo_sOH2+ 1.798e-06 0.360 1.798e-06 -5.745
Hfo_sO- 1.205e-07 0.024 1.205e-07 -6.919
Hfo_sOZn+ 6.052e-09 0.001 6.052e-09 -8.218
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.232e-04 0.616 1.232e-04 -3.910
Hfo_wOH2+ 7.202e-05 0.360 7.202e-05 -4.143
Hfo_wO- 4.824e-06 0.024 4.824e-06 -5.317
Hfo_wOZn+ 2.538e-10 0.000 2.538e-10 -9.596
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.993e-02 9.993e-02
Zn 9.369e-08 9.369e-08
----------------------------Description of solution----------------------------
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.997e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.147e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -6.888e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580615e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00
OH- 7.448e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42
N(0) 5.752e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
N(3) 3.950e-13
NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.993e-02
Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.438e-06
O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40
Zn 9.369e-08
Zn+2 9.367e-08 3.524e-08 -7.028 -7.453 -0.425 -24.68
ZnOH+ 2.772e-11 2.165e-11 -10.557 -10.664 -0.107 (0)
Zn(OH)2 1.362e-13 1.393e-13 -12.866 -12.856 0.010 (0)
Zn(OH)3- 3.161e-19 2.469e-19 -18.500 -18.607 -0.107 (0)
Zn(OH)4-2 5.889e-26 2.193e-26 -25.230 -25.659 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -40.02 -43.12 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.36 -6.53 -3.18 N2
NH3(g) -58.73 -56.94 1.80 NH3
O2(g) -3.24 -6.13 -2.89 O2
Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 9.
------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.00 -6.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 5.991e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
5.700e-05 Surface charge, eq
1.019e-01 sigma, C/m²
8.914e-02 psi, V
-3.470e+00 -F*psi/RT
3.113e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.280e-06 0.656 3.280e-06 -5.484
Hfo_sOH2+ 1.545e-06 0.309 1.545e-06 -5.811
Hfo_sO- 1.595e-07 0.032 1.595e-07 -6.797
Hfo_sOZn+ 1.484e-08 0.003 1.484e-08 -7.829
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.316e-04 0.658 1.316e-04 -3.881
Hfo_wOH2+ 6.200e-05 0.310 6.200e-05 -4.208
Hfo_wO- 6.399e-06 0.032 6.399e-06 -5.194
Hfo_wOZn+ 6.232e-10 0.000 6.232e-10 -9.205
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.994e-02 9.994e-02
Zn 8.454e-08 8.454e-08
----------------------------Description of solution----------------------------
pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.997e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.198e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -5.700e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14
Total H = 1.110123e+02
Total O = 5.580616e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00
OH- 1.324e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42
N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
N(3) 4.657e-13
NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.994e-02
Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.035e-06
O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40
Zn 8.454e-08
Zn+2 8.450e-08 3.179e-08 -7.073 -7.498 -0.425 -24.68
ZnOH+ 4.447e-11 3.474e-11 -10.352 -10.459 -0.107 (0)
Zn(OH)2 3.884e-13 3.975e-13 -12.411 -12.401 0.010 (0)
Zn(OH)3- 1.603e-18 1.253e-18 -17.795 -17.902 -0.107 (0)
Zn(OH)4-2 5.312e-25 1.979e-25 -24.275 -24.704 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.95 -43.05 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.50 -6.67 -3.18 N2
NH3(g) -58.70 -56.90 1.80 NH3
O2(g) -3.38 -6.28 -2.89 O2
Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 10.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6.2500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.25 -6.25 0.00
NaOH is reactant 1.000e+01 1.000e+01 4.869e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
4.647e-05 Surface charge, eq
8.304e-02 sigma, C/m²
7.941e-02 psi, V
-3.091e+00 -F*psi/RT
4.545e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.436e-06 0.687 3.436e-06 -5.464
Hfo_sOH2+ 1.329e-06 0.266 1.329e-06 -5.876
Hfo_sO- 2.034e-07 0.041 2.034e-07 -6.692
Hfo_sOZn+ 3.186e-08 0.006 3.186e-08 -7.497
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.383e-04 0.692 1.383e-04 -3.859
Hfo_wOH2+ 5.350e-05 0.268 5.350e-05 -4.272
Hfo_wO- 8.190e-06 0.041 8.190e-06 -5.087
Hfo_wOZn+ 1.343e-09 0.000 1.343e-09 -8.872
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.995e-02 9.995e-02
Zn 6.679e-08 6.679e-08
----------------------------Description of solution----------------------------
pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.998e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.577e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -4.647e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580617e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00
OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
N(3) 5.489e-13
NO2- 5.489e-13 4.136e-13 -12.261 -12.383 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.995e-02
Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09
O(0) 7.448e-07
O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40
Zn 6.679e-08
Zn+2 6.673e-08 2.510e-08 -7.176 -7.600 -0.425 -24.68
ZnOH+ 6.244e-11 4.878e-11 -10.205 -10.312 -0.107 (0)
Zn(OH)2 9.700e-13 9.926e-13 -12.013 -12.003 0.010 (0)
Zn(OH)3- 7.121e-18 5.563e-18 -17.147 -17.255 -0.107 (0)
Zn(OH)4-2 4.195e-24 1.563e-24 -23.377 -23.806 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.88 -42.98 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.64 -6.82 -3.18 N2
NH3(g) -58.66 -56.86 1.80 NH3
O2(g) -3.53 -6.42 -2.89 O2
Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 11.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6.5000e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.50 -6.50 0.00
NaOH is reactant 1.000e+01 1.000e+01 3.899e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
3.722e-05 Surface charge, eq
6.651e-02 sigma, C/m²
6.921e-02 psi, V
-2.694e+00 -F*psi/RT
6.762e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.546e-06 0.709 3.546e-06 -5.450
Hfo_sOH2+ 1.148e-06 0.230 1.148e-06 -5.940
Hfo_sO- 2.510e-07 0.050 2.510e-07 -6.600
Hfo_sOZn+ 5.523e-08 0.011 5.523e-08 -7.258
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.434e-04 0.717 1.434e-04 -3.843
Hfo_wOH2+ 4.642e-05 0.232 4.642e-05 -4.333
Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.993
Hfo_wOZn+ 2.339e-09 0.000 2.339e-09 -8.631
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.996e-02 9.996e-02
Zn 4.243e-08 4.243e-08
----------------------------Description of solution----------------------------
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.998e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.412e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -3.722e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580618e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 0.00
OH- 4.188e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42
N(0) 2.144e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29
N(3) 6.470e-13
NO2- 6.470e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.996e-02
Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09
O(0) 5.360e-07
O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40
Zn 4.243e-08
Zn+2 4.236e-08 1.594e-08 -7.373 -7.798 -0.425 -24.68
ZnOH+ 7.049e-11 5.507e-11 -10.152 -10.259 -0.107 (0)
Zn(OH)2 1.947e-12 1.993e-12 -11.711 -11.701 0.010 (0)
Zn(OH)3- 2.542e-17 1.986e-17 -16.595 -16.702 -0.107 (0)
Zn(OH)4-2 2.663e-23 9.919e-24 -22.575 -23.004 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.81 -42.91 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.78 -6.96 -3.18 N2
NH3(g) -58.62 -56.83 1.80 NH3
O2(g) -3.67 -6.56 -2.89 O2
Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 12.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6.7500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.75 -6.75 0.00
NaOH is reactant 1.000e+01 1.000e+01 3.058e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
2.911e-05 Surface charge, eq
5.203e-02 sigma, C/m²
5.854e-02 psi, V
-2.279e+00 -F*psi/RT
1.024e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.624e-06 0.725 3.624e-06 -5.441
Hfo_sOH2+ 9.990e-07 0.200 9.990e-07 -6.000
Hfo_sO- 3.012e-07 0.060 3.012e-07 -6.521
Hfo_sOZn+ 7.564e-08 0.015 7.564e-08 -7.121
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.472e-04 0.736 1.472e-04 -3.832
Hfo_wOH2+ 4.057e-05 0.203 4.057e-05 -4.392
Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.912
Hfo_wOZn+ 3.217e-09 0.000 3.217e-09 -8.493
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.997e-02 9.997e-02
Zn 2.114e-08 2.114e-08
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = 13.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.409e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -2.911e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 15
Total H = 1.110124e+02
Total O = 5.580619e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00
OH- 7.448e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42
N(0) 1.543e-07
N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29
N(3) 7.627e-13
NO2- 7.627e-13 5.746e-13 -12.118 -12.241 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.997e-02
Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09
O(0) 3.858e-07
O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40
Zn 2.114e-08
Zn+2 2.108e-08 7.929e-09 -7.676 -8.101 -0.425 -24.68
ZnOH+ 6.237e-11 4.872e-11 -10.205 -10.312 -0.107 (0)
Zn(OH)2 3.064e-12 3.135e-12 -11.514 -11.504 0.010 (0)
Zn(OH)3- 7.112e-17 5.556e-17 -16.148 -16.255 -0.107 (0)
Zn(OH)4-2 1.325e-22 4.935e-23 -21.878 -22.307 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.74 -42.84 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.93 -7.10 -3.18 N2
NH3(g) -58.59 -56.79 1.80 NH3
O2(g) -3.81 -6.70 -2.89 O2
Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 13.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.00 -7.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 2.326e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
2.201e-05 Surface charge, eq
3.934e-02 sigma, C/m²
4.745e-02 psi, V
-1.847e+00 -F*psi/RT
1.577e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.681e-06 0.736 3.681e-06 -5.434
Hfo_sOH2+ 8.787e-07 0.176 8.787e-07 -6.056
Hfo_sO- 3.532e-07 0.071 3.532e-07 -6.452
Hfo_sOZn+ 8.746e-08 0.017 8.746e-08 -7.058
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.498e-04 0.749 1.498e-04 -3.824
Hfo_wOH2+ 3.577e-05 0.179 3.577e-05 -4.446
Hfo_wO- 1.438e-05 0.072 1.438e-05 -4.842
Hfo_wOZn+ 3.728e-09 0.000 3.728e-09 -8.428
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.998e-02 9.998e-02
Zn 8.811e-09 8.811e-09
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.134e-08
Temperature (°C) = 25.00
Electrical balance (eq) = -2.201e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580619e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.324e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73
H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42
N(0) 1.111e-07
N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29
N(3) 8.991e-13
NO2- 8.991e-13 6.774e-13 -12.046 -12.169 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.998e-02
Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09
O(0) 2.776e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40
Zn 8.811e-09
Zn+2 8.761e-09 3.296e-09 -8.057 -8.482 -0.425 -24.68
ZnOH+ 4.610e-11 3.601e-11 -10.336 -10.444 -0.107 (0)
Zn(OH)2 4.027e-12 4.121e-12 -11.395 -11.385 0.010 (0)
Zn(OH)3- 1.662e-16 1.299e-16 -15.779 -15.886 -0.107 (0)
Zn(OH)4-2 5.508e-22 2.051e-22 -21.259 -21.688 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.67 -42.77 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.07 -7.25 -3.18 N2
NH3(g) -58.55 -56.76 1.80 NH3
O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 14.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7.2500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.25 -7.25 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.679e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
1.575e-05 Surface charge, eq
2.814e-02 sigma, C/m²
3.597e-02 psi, V
-1.400e+00 -F*psi/RT
2.466e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.720e-06 0.744 3.720e-06 -5.429
Hfo_sOH2+ 7.809e-07 0.156 7.809e-07 -6.107
Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.391
Hfo_sOZn+ 9.270e-08 0.019 9.270e-08 -7.033
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.516e-04 0.758 1.516e-04 -3.819
Hfo_wOH2+ 3.183e-05 0.159 3.183e-05 -4.497
Hfo_wO- 1.655e-05 0.083 1.655e-05 -4.781
Hfo_wOZn+ 3.956e-09 0.000 3.956e-09 -8.403
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.998e-02 9.998e-02
Zn 3.340e-09 3.340e-09
----------------------------Description of solution----------------------------
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.674e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -1.575e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580620e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73
H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
N(3) 1.060e-12
NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.998e-02
Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.998e-07
O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 3.340e-09
Zn+2 3.304e-09 1.243e-09 -8.481 -8.905 -0.425 -24.68
ZnOH+ 3.092e-11 2.416e-11 -10.510 -10.617 -0.107 (0)
Zn(OH)2 4.803e-12 4.915e-12 -11.318 -11.308 0.010 (0)
Zn(OH)3- 3.526e-16 2.755e-16 -15.453 -15.560 -0.107 (0)
Zn(OH)4-2 2.077e-21 7.737e-22 -20.682 -21.111 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.60 -42.70 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.21 -7.39 -3.18 N2
NH3(g) -58.52 -56.72 1.80 NH3
O2(g) -4.10 -6.99 -2.89 O2
Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 15.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7.5000e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.50 -7.50 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.094e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
1.013e-05 Surface charge, eq
1.811e-02 sigma, C/m²
2.418e-02 psi, V
-9.410e-01 -F*psi/RT
3.902e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.746e-06 0.749 3.746e-06 -5.426
Hfo_sOH2+ 6.997e-07 0.140 6.997e-07 -6.155
Hfo_sO- 4.595e-07 0.092 4.595e-07 -6.338
Hfo_sOZn+ 9.474e-08 0.019 9.474e-08 -7.023
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.527e-04 0.764 1.527e-04 -3.816
Hfo_wOH2+ 2.853e-05 0.143 2.853e-05 -4.545
Hfo_wO- 1.873e-05 0.094 1.873e-05 -4.727
Hfo_wOZn+ 4.045e-09 0.000 4.045e-09 -8.393
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.999e-02 9.999e-02
Zn 1.217e-09 1.217e-09
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.806e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -1.013e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580621e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.188e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73
H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.752e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29
N(3) 1.249e-12
NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.999e-02
Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.438e-07
O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40
Zn 1.217e-09
Zn+2 1.192e-09 4.484e-10 -8.924 -9.348 -0.425 -24.68
ZnOH+ 1.983e-11 1.549e-11 -10.703 -10.810 -0.107 (0)
Zn(OH)2 5.479e-12 5.606e-12 -11.261 -11.251 0.010 (0)
Zn(OH)3- 7.152e-16 5.587e-16 -15.146 -15.253 -0.107 (0)
Zn(OH)4-2 7.493e-21 2.791e-21 -20.125 -20.554 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.52 -42.62 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.36 -7.53 -3.18 N2
NH3(g) -58.48 -56.69 1.80 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 16.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7.7500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.75 -7.75 0.00
NaOH is reactant 1.000e+01 1.000e+01 5.407e-06
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
4.962e-06 Surface charge, eq
8.867e-03 sigma, C/m²
1.217e-02 psi, V
-4.736e-01 -F*psi/RT
6.228e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.760e-06 0.752 3.760e-06 -5.425
Hfo_sOH2+ 6.303e-07 0.126 6.303e-07 -6.200
Hfo_sO- 5.139e-07 0.103 5.139e-07 -6.289
Hfo_sOZn+ 9.548e-08 0.019 9.548e-08 -7.020
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.533e-04 0.767 1.533e-04 -3.814
Hfo_wOH2+ 2.570e-05 0.129 2.570e-05 -4.590
Hfo_wO- 2.096e-05 0.105 2.096e-05 -4.679
Hfo_wOZn+ 4.077e-09 0.000 4.077e-09 -8.390
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 1.000e-01 1.000e-01
Zn 4.403e-10 4.403e-10
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.233e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -4.962e-06
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580621e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73
H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42
N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
N(3) 1.473e-12
NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 1.000e-01
Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
Zn 4.403e-10
Zn+2 4.217e-10 1.586e-10 -9.375 -9.800 -0.425 -24.68
ZnOH+ 1.248e-11 9.748e-12 -10.904 -11.011 -0.107 (0)
Zn(OH)2 6.129e-12 6.272e-12 -11.213 -11.203 0.010 (0)
Zn(OH)3- 1.423e-15 1.112e-15 -14.847 -14.954 -0.107 (0)
Zn(OH)4-2 2.651e-20 9.873e-21 -19.577 -20.006 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.45 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 17.
-------------------------------------
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -8 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -8.00 -8.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 -1.389e-07
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
1.787e-08 Surface charge, eq
3.193e-05 sigma, C/m²
4.423e-05 psi, V
-1.722e-03 -F*psi/RT
9.983e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.765e-06 0.753 3.765e-06 -5.424
Hfo_sO- 5.708e-07 0.114 5.708e-07 -6.244
Hfo_sOH2+ 5.688e-07 0.114 5.688e-07 -6.245
Hfo_sOZn+ 9.575e-08 0.019 9.575e-08 -7.019
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.535e-04 0.768 1.535e-04 -3.814
Hfo_wO- 2.328e-05 0.116 2.328e-05 -4.633
Hfo_wOH2+ 2.320e-05 0.116 2.320e-05 -4.635
Hfo_wOZn+ 4.089e-09 0.000 4.089e-09 -8.388
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 1.000e-01 1.000e-01
Zn 1.628e-10 1.628e-10
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9916
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.312e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -1.787e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42
N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 1.000e-01
Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09
O(0) 7.448e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40
Zn 1.628e-10
Zn+2 1.482e-10 5.574e-11 -9.829 -10.254 -0.425 -24.68
ZnOH+ 7.797e-12 6.091e-12 -11.108 -11.215 -0.107 (0)
Zn(OH)2 6.811e-12 6.969e-12 -11.167 -11.157 0.010 (0)
Zn(OH)3- 2.812e-15 2.196e-15 -14.551 -14.658 -0.107 (0)
Zn(OH)4-2 9.315e-20 3.469e-20 -19.031 -19.460 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.38 -42.48 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.64 -7.82 -3.18 N2
NH3(g) -58.41 -56.61 1.80 NH3
O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 18.
-------------------------------------
END
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 19.
-------------------------------------
USER_GRAPH 1
-detach
END
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 20.
-------------------------------------
USER_GRAPH 2 Example 8
-chart_title "Total Zn = 1e-4 molal"
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
-axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
-axis_scale x_axis 5.0 8.0 1 0.25
-axis_scale y_axis 1e-8 1e-3 1 1 log
-axis_scale sy_axis -0.15 0 0.03
-start
10 GRAPH_X -LA("H+")
20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
30 GRAPH_SY CHARGE_BALANCE * 1e3
-end
Reading data from Zn1e_4 ...
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.00 -5.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.399e-04
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
1.124e-04 Surface charge, eq
2.008e-01 sigma, C/m²
1.228e-01 psi, V
-4.780e+00 -F*psi/RT
8.398e-03 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583
Hfo_sOH 2.055e-06 0.411 2.055e-06 -5.687
Hfo_sOZn+ 2.958e-07 0.059 2.958e-07 -6.529
Hfo_sO- 3.704e-08 0.007 3.704e-08 -7.431
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.110e-04 0.555 1.110e-04 -3.954
Hfo_wOH 8.737e-05 0.437 8.737e-05 -4.059
Hfo_wO- 1.575e-06 0.008 1.575e-06 -5.803
Hfo_wOZn+ 1.317e-08 0.000 1.317e-08 -7.881
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.967e-02 9.967e-02
Zn 9.969e-05 9.969e-05
----------------------------Description of solution----------------------------
pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.211e-05
Temperature (°C) = 25.00
Electrical balance (eq) = -1.124e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 23
Total H = 1.110122e+02
Total O = 5.580609e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00
OH- 1.325e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42
N(0) 1.543e-06
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
N(3) 2.412e-13
NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.967e-02
Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09
O(0) 3.857e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40
Zn 9.969e-05
Zn+2 9.969e-05 3.749e-05 -4.001 -4.426 -0.425 -24.68
ZnOH+ 5.245e-09 4.097e-09 -8.280 -8.388 -0.107 (0)
Zn(OH)2 4.582e-12 4.688e-12 -11.339 -11.329 0.010 (0)
Zn(OH)3- 1.891e-18 1.478e-18 -17.723 -17.830 -0.107 (0)
Zn(OH)4-2 6.267e-26 2.334e-26 -25.203 -25.632 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.24 -43.34 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -2.93 -6.10 -3.18 N2
NH3(g) -58.84 -57.04 1.80 NH3
O2(g) -2.81 -5.70 -2.89 O2
Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 21.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5.2500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.25 -5.25 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.177e-04
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
9.689e-05 Surface charge, eq
1.731e-01 sigma, C/m²
1.153e-01 psi, V
-4.489e+00 -F*psi/RT
1.123e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 2.155e-06 0.431 2.155e-06 -5.667
Hfo_sOH2+ 2.059e-06 0.412 2.059e-06 -5.686
Hfo_sOZn+ 7.340e-07 0.147 7.340e-07 -6.134
Hfo_sO- 5.165e-08 0.010 5.166e-08 -7.287
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.010e-04 0.505 1.010e-04 -3.996
Hfo_wOH2+ 9.653e-05 0.483 9.653e-05 -4.015
Hfo_wO- 2.421e-06 0.012 2.421e-06 -5.616
Hfo_wOZn+ 3.603e-08 0.000 3.603e-08 -7.443
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.970e-02 9.970e-02
Zn 9.923e-05 9.923e-05
----------------------------Description of solution----------------------------
pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.802e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -9.689e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 21
Total H = 1.110122e+02
Total O = 5.580611e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00
OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.42
N(0) 1.111e-06
N2 5.553e-07 5.683e-07 -6.255 -6.245 0.010 29.29
N(3) 2.843e-13
NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.970e-02
Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09
O(0) 2.776e-06
O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40
Zn 9.923e-05
Zn+2 9.922e-05 3.732e-05 -4.003 -4.428 -0.425 -24.68
ZnOH+ 9.283e-09 7.252e-09 -8.032 -8.140 -0.107 (0)
Zn(OH)2 1.442e-11 1.476e-11 -10.841 -10.831 0.010 (0)
Zn(OH)3- 1.059e-17 8.270e-18 -16.975 -17.083 -0.107 (0)
Zn(OH)4-2 6.238e-25 2.323e-25 -24.205 -24.634 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.17 -43.27 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.07 -6.25 -3.18 N2
NH3(g) -58.80 -57.01 1.80 NH3
O2(g) -2.96 -5.85 -2.89 O2
Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 22.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5.5000e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.50 -5.50 0.00
NaOH is reactant 1.000e+01 1.000e+01 9.831e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
8.259e-05 Surface charge, eq
1.476e-01 sigma, C/m²
1.073e-01 psi, V
-4.178e+00 -F*psi/RT
1.533e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 1.935e-06 0.387 1.935e-06 -5.713
Hfo_sOZn+ 1.585e-06 0.317 1.585e-06 -5.800
Hfo_sOH2+ 1.419e-06 0.284 1.419e-06 -5.848
Hfo_sO- 6.044e-08 0.012 6.044e-08 -7.219
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.133e-04 0.566 1.133e-04 -3.946
Hfo_wOH2+ 8.309e-05 0.415 8.309e-05 -4.080
Hfo_wO- 3.538e-06 0.018 3.538e-06 -5.451
Hfo_wOZn+ 9.715e-08 0.000 9.715e-08 -7.013
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.972e-02 9.972e-02
Zn 9.832e-05 9.832e-05
----------------------------Description of solution----------------------------
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.811e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -8.259e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 22
Total H = 1.110123e+02
Total O = 5.580613e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00
OH- 4.189e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
N(3) 3.351e-13
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.972e-02
Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
Zn 9.832e-05
Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68
ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0)
Zn(OH)2 4.518e-11 4.623e-11 -10.345 -10.335 0.010 (0)
Zn(OH)3- 5.898e-17 4.607e-17 -16.229 -16.337 -0.107 (0)
Zn(OH)4-2 6.180e-24 2.301e-24 -23.209 -23.638 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.10 -43.20 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.21 -6.39 -3.18 N2
NH3(g) -58.77 -56.97 1.80 NH3
O2(g) -3.10 -5.99 -2.89 O2
Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 23.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -5.7500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -5.75 -5.75 0.00
NaOH is reactant 1.000e+01 1.000e+01 8.082e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
6.970e-05 Surface charge, eq
1.245e-01 sigma, C/m²
9.893e-02 psi, V
-3.851e+00 -F*psi/RT
2.126e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 2.764e-06 0.553 2.764e-06 -5.558
Hfo_sOH 1.387e-06 0.277 1.387e-06 -5.858
Hfo_sOH2+ 7.937e-07 0.159 7.937e-07 -6.100
Hfo_sO- 5.552e-08 0.011 5.552e-08 -7.256
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.239e-04 0.619 1.239e-04 -3.907
Hfo_wOH2+ 7.090e-05 0.354 7.090e-05 -4.149
Hfo_wO- 4.959e-06 0.025 4.959e-06 -5.305
Hfo_wOZn+ 2.585e-07 0.001 2.585e-07 -6.588
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.973e-02 9.973e-02
Zn 9.698e-05 9.698e-05
----------------------------Description of solution----------------------------
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.118e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -6.970e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 23
Total H = 1.110123e+02
Total O = 5.580615e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00
OH- 7.449e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42
N(0) 5.751e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
N(3) 3.950e-13
NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.973e-02
Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09
O(0) 1.438e-06
O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40
Zn 9.698e-05
Zn+2 9.695e-05 3.646e-05 -4.013 -4.438 -0.425 -24.68
ZnOH+ 2.868e-08 2.241e-08 -7.542 -7.650 -0.107 (0)
Zn(OH)2 1.409e-10 1.442e-10 -9.851 -9.841 0.010 (0)
Zn(OH)3- 3.271e-16 2.555e-16 -15.485 -15.593 -0.107 (0)
Zn(OH)4-2 6.095e-23 2.270e-23 -22.215 -22.644 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -40.02 -43.12 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.36 -6.53 -3.18 N2
NH3(g) -58.73 -56.94 1.80 NH3
O2(g) -3.24 -6.13 -2.89 O2
Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 24.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.00 -6.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 6.522e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
5.821e-05 Surface charge, eq
1.040e-01 sigma, C/m²
9.013e-02 psi, V
-3.508e+00 -F*psi/RT
2.995e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 3.828e-06 0.766 3.828e-06 -5.417
Hfo_sOH 7.791e-07 0.156 7.791e-07 -6.108
Hfo_sOH2+ 3.532e-07 0.071 3.532e-07 -6.452
Hfo_sO- 3.937e-08 0.008 3.937e-08 -7.405
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.325e-04 0.663 1.325e-04 -3.878
Hfo_wOH2+ 6.008e-05 0.300 6.008e-05 -4.221
Hfo_wO- 6.698e-06 0.033 6.698e-06 -5.174
Hfo_wOZn+ 6.820e-07 0.003 6.820e-07 -6.166
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.975e-02 9.975e-02
Zn 9.549e-05 9.549e-05
----------------------------Description of solution----------------------------
pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.147e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -5.821e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 22
Total H = 1.110123e+02
Total O = 5.580617e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00
OH- 1.325e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42
N(0) 4.139e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
N(3) 4.657e-13
NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.975e-02
Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09
O(0) 1.035e-06
O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40
Zn 9.549e-05
Zn+2 9.544e-05 3.589e-05 -4.020 -4.445 -0.425 -24.68
ZnOH+ 5.021e-08 3.922e-08 -7.299 -7.406 -0.107 (0)
Zn(OH)2 4.386e-10 4.488e-10 -9.358 -9.348 0.010 (0)
Zn(OH)3- 1.811e-15 1.414e-15 -14.742 -14.849 -0.107 (0)
Zn(OH)4-2 6.000e-22 2.234e-22 -21.222 -21.651 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.95 -43.05 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.50 -6.67 -3.18 N2
NH3(g) -58.70 -56.90 1.80 NH3
O2(g) -3.38 -6.28 -2.89 O2
Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 25.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6.2500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.25 -6.25 0.00
NaOH is reactant 1.000e+01 1.000e+01 5.093e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
4.811e-05 Surface charge, eq
8.597e-02 sigma, C/m²
8.102e-02 psi, V
-3.154e+00 -F*psi/RT
4.270e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.478e-06 0.896 4.478e-06 -5.349
Hfo_sOH 3.663e-07 0.073 3.663e-07 -6.436
Hfo_sOH2+ 1.331e-07 0.027 1.331e-07 -6.876
Hfo_sO- 2.309e-08 0.005 2.309e-08 -7.637
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.390e-04 0.695 1.390e-04 -3.857
Hfo_wOH2+ 5.050e-05 0.253 5.050e-05 -4.297
Hfo_wO- 8.759e-06 0.044 8.759e-06 -5.058
Hfo_wOZn+ 1.779e-06 0.009 1.779e-06 -5.750
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.976e-02 9.976e-02
Zn 9.374e-05 9.374e-05
----------------------------Description of solution----------------------------
pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -5.675e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -4.811e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.110124e+02
Total O = 5.580618e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00
OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.980e-07
N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 29.29
N(3) 5.489e-13
NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.976e-02
Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09
O(0) 7.447e-07
O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40
Zn 9.374e-05
Zn+2 9.365e-05 3.522e-05 -4.028 -4.453 -0.425 -24.68
ZnOH+ 8.762e-08 6.845e-08 -7.057 -7.165 -0.107 (0)
Zn(OH)2 1.361e-09 1.393e-09 -8.866 -8.856 0.010 (0)
Zn(OH)3- 9.992e-15 7.805e-15 -14.000 -14.108 -0.107 (0)
Zn(OH)4-2 5.888e-21 2.192e-21 -20.230 -20.659 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.88 -42.98 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.64 -6.82 -3.18 N2
NH3(g) -58.66 -56.86 1.80 NH3
O2(g) -3.53 -6.42 -2.89 O2
Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 26.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6.5000e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.50 -6.50 0.00
NaOH is reactant 1.000e+01 1.000e+01 3.593e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
3.957e-05 Surface charge, eq
7.070e-02 sigma, C/m²
7.195e-02 psi, V
-2.801e+00 -F*psi/RT
6.077e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.781e-06 0.956 4.781e-06 -5.320
Hfo_sOH 1.598e-07 0.032 1.598e-07 -6.797
Hfo_sOH2+ 4.647e-08 0.009 4.647e-08 -7.333
Hfo_sO- 1.258e-08 0.003 1.258e-08 -7.900
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.428e-04 0.714 1.428e-04 -3.845
Hfo_wOH2+ 4.152e-05 0.208 4.152e-05 -4.382
Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949
Hfo_wOZn+ 4.474e-06 0.022 4.474e-06 -5.349
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.978e-02 9.978e-02
Zn 9.075e-05 9.075e-05
----------------------------Description of solution----------------------------
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.822e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -3.957e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.110124e+02
Total O = 5.580620e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.832e-07 3.162e-07 -6.417 -6.500 -0.083 0.00
OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42
N(0) 2.146e-07
N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 29.29
N(3) 6.472e-13
NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.978e-02
Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09
O(0) 5.358e-07
O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40
Zn 9.075e-05
Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68
ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0)
Zn(OH)2 4.163e-09 4.260e-09 -8.381 -8.371 0.010 (0)
Zn(OH)3- 5.435e-14 4.246e-14 -13.265 -13.372 -0.107 (0)
Zn(OH)4-2 5.695e-20 2.121e-20 -19.245 -19.674 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.81 -42.91 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.78 -6.96 -3.18 N2
NH3(g) -58.62 -56.83 1.80 NH3
O2(g) -3.67 -6.56 -2.89 O2
Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 27.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -6.7500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -6.75 -6.75 0.00
NaOH is reactant 1.000e+01 1.000e+01 1.705e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
3.287e-05 Surface charge, eq
5.874e-02 sigma, C/m²
6.371e-02 psi, V
-2.480e+00 -F*psi/RT
8.376e-02 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.905e-06 0.981 4.905e-06 -5.309
Hfo_sOH 7.162e-08 0.014 7.162e-08 -7.145
Hfo_sOH2+ 1.615e-08 0.003 1.615e-08 -7.792
Hfo_sO- 7.277e-09 0.001 7.277e-09 -8.138
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.430e-04 0.715 1.430e-04 -3.845
Hfo_wOH2+ 3.224e-05 0.161 3.224e-05 -4.492
Hfo_wO- 1.453e-05 0.073 1.453e-05 -4.838
Hfo_wOZn+ 1.025e-05 0.051 1.025e-05 -4.989
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.980e-02 9.980e-02
Zn 8.484e-05 8.484e-05
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = 13.094 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.338e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -3.287e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.110124e+02
Total O = 5.580621e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00
OH- 7.449e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42
N(0) 1.547e-07
N2 7.733e-08 7.913e-08 -7.112 -7.102 0.010 29.29
N(3) 7.631e-13
NO2- 7.631e-13 5.749e-13 -12.117 -12.240 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.980e-02
Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09
O(0) 3.854e-07
O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40
Zn 8.484e-05
Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68
ZnOH+ 2.502e-07 1.955e-07 -6.602 -6.709 -0.107 (0)
Zn(OH)2 1.229e-08 1.258e-08 -7.910 -7.900 0.010 (0)
Zn(OH)3- 2.854e-13 2.229e-13 -12.545 -12.652 -0.107 (0)
Zn(OH)4-2 5.317e-19 1.980e-19 -18.274 -18.703 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.74 -42.84 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.93 -7.10 -3.18 N2
NH3(g) -58.59 -56.79 1.80 NH3
O2(g) -3.81 -6.71 -2.89 O2
Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 28.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.00 -7.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 -7.649e-06
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
2.819e-05 Surface charge, eq
5.037e-02 sigma, C/m²
5.718e-02 psi, V
-2.226e+00 -F*psi/RT
1.080e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.953e-06 0.991 4.953e-06 -5.305
Hfo_sOH 3.577e-08 0.007 3.577e-08 -7.447
Hfo_sOH2+ 5.846e-09 0.001 5.846e-09 -8.233
Hfo_sO- 5.014e-09 0.001 5.014e-09 -8.300
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.381e-04 0.690 1.381e-04 -3.860
Hfo_wOH2+ 2.256e-05 0.113 2.256e-05 -4.647
Hfo_wOZn+ 2.002e-05 0.100 2.002e-05 -4.699
Hfo_wO- 1.935e-05 0.097 1.935e-05 -4.713
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.982e-02 9.982e-02
Zn 7.503e-05 7.503e-05
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.724e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -2.819e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Total H = 1.110125e+02
Total O = 5.580624e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.325e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73
H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42
N(0) 1.110e-07
N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29
N(3) 8.991e-13
NO2- 8.991e-13 6.773e-13 -12.046 -12.169 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.982e-02
Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09
O(0) 2.776e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40
Zn 7.503e-05
Zn+2 7.460e-05 2.806e-05 -4.127 -4.552 -0.425 -24.68
ZnOH+ 3.925e-07 3.066e-07 -6.406 -6.513 -0.107 (0)
Zn(OH)2 3.428e-08 3.508e-08 -7.465 -7.455 0.010 (0)
Zn(OH)3- 1.415e-12 1.106e-12 -11.849 -11.956 -0.107 (0)
Zn(OH)4-2 4.690e-18 1.746e-18 -17.329 -17.758 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.67 -42.77 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.07 -7.25 -3.18 N2
NH3(g) -58.55 -56.76 1.80 NH3
O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 29.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7.2500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.25 -7.25 0.00
NaOH is reactant 1.000e+01 1.000e+01 -3.630e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
2.512e-05 Surface charge, eq
4.488e-02 sigma, C/m²
5.252e-02 psi, V
-2.044e+00 -F*psi/RT
1.295e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.973e-06 0.995 4.973e-06 -5.303
Hfo_sOH 2.032e-08 0.004 2.032e-08 -7.692
Hfo_sO- 4.224e-09 0.001 4.224e-09 -8.374
Hfo_sOH2+ 2.240e-09 0.000 2.240e-09 -8.650
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.270e-04 0.635 1.270e-04 -3.896
Hfo_wOZn+ 3.255e-05 0.163 3.255e-05 -4.487
Hfo_wO- 2.641e-05 0.132 2.641e-05 -4.578
Hfo_wOH2+ 1.400e-05 0.070 1.400e-05 -4.854
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.985e-02 9.985e-02
Zn 6.248e-05 6.248e-05
----------------------------Description of solution----------------------------
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.254e-07
Temperature (°C) = 25.00
Electrical balance (eq) = -2.512e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Total H = 1.110125e+02
Total O = 5.580627e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73
H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.993e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29
N(3) 1.060e-12
NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.985e-02
Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09
O(0) 1.998e-07
O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 6.248e-05
Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68
ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0)
Zn(OH)2 8.983e-08 9.192e-08 -7.047 -7.037 0.010 (0)
Zn(OH)3- 6.595e-12 5.152e-12 -11.181 -11.288 -0.107 (0)
Zn(OH)4-2 3.886e-17 1.447e-17 -16.411 -16.840 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.60 -42.70 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.21 -7.39 -3.18 N2
NH3(g) -58.52 -56.72 1.80 NH3
O2(g) -4.10 -6.99 -2.89 O2
Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 30.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7.5000e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.50 -7.50 0.00
NaOH is reactant 1.000e+01 1.000e+01 -6.535e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
2.288e-05 Surface charge, eq
4.088e-02 sigma, C/m²
4.889e-02 psi, V
-1.903e+00 -F*psi/RT
1.491e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.982e-06 0.996 4.982e-06 -5.303
Hfo_sOH 1.269e-08 0.003 1.269e-08 -7.896
Hfo_sO- 4.074e-09 0.001 4.074e-09 -8.390
Hfo_sOH2+ 9.061e-10 0.000 9.061e-10 -9.043
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.109e-04 0.555 1.109e-04 -3.955
Hfo_wOZn+ 4.558e-05 0.228 4.558e-05 -4.341
Hfo_wO- 3.560e-05 0.178 3.560e-05 -4.449
Hfo_wOH2+ 7.916e-06 0.040 7.916e-06 -5.102
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.988e-02 9.988e-02
Zn 4.944e-05 4.944e-05
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.631e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -2.288e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 26
Total H = 1.110126e+02
Total O = 5.580630e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.189e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73
H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.752e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29
N(3) 1.249e-12
NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.988e-02
Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09
O(0) 1.438e-07
O2 7.189e-08 7.357e-08 -7.143 -7.133 0.010 30.40
Zn 4.944e-05
Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68
ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0)
Zn(OH)2 2.225e-07 2.277e-07 -6.653 -6.643 0.010 (0)
Zn(OH)3- 2.905e-11 2.269e-11 -10.537 -10.644 -0.107 (0)
Zn(OH)4-2 3.043e-16 1.133e-16 -15.517 -15.946 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.52 -42.62 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.36 -7.53 -3.18 N2
NH3(g) -58.48 -56.69 1.80 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 31.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -7.7500e+00 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -7.75 -7.75 0.00
NaOH is reactant 1.000e+01 1.000e+01 -9.247e-05
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
2.080e-05 Surface charge, eq
3.717e-02 sigma, C/m²
4.535e-02 psi, V
-1.765e+00 -F*psi/RT
1.711e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.987e-06 0.997 4.987e-06 -5.302
Hfo_sOH 8.387e-09 0.002 8.387e-09 -8.076
Hfo_sO- 4.171e-09 0.001 4.171e-09 -8.380
Hfo_sOH2+ 3.863e-10 0.000 3.863e-10 -9.413
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 9.233e-05 0.462 9.233e-05 -4.035
Hfo_wOZn+ 5.749e-05 0.287 5.749e-05 -4.240
Hfo_wO- 4.592e-05 0.230 4.592e-05 -4.338
Hfo_wOH2+ 4.253e-06 0.021 4.253e-06 -5.371
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.991e-02 9.991e-02
Zn 3.752e-05 3.752e-05
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.951 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.832e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -2.080e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Total H = 1.110126e+02
Total O = 5.580632e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73
H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42
N(0) 4.165e-08
N2 2.082e-08 2.131e-08 -7.681 -7.671 0.010 29.29
N(3) 1.474e-12
NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.991e-02
Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09
O(0) 1.032e-07
O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 30.40
Zn 3.752e-05
Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68
ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0)
Zn(OH)2 5.223e-07 5.345e-07 -6.282 -6.272 0.010 (0)
Zn(OH)3- 1.213e-10 9.473e-11 -9.916 -10.024 -0.107 (0)
Zn(OH)4-2 2.259e-15 8.414e-16 -14.646 -15.075 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.44 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 32.
-------------------------------------
USE solution 2
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -8 NaOH 10.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Fix_H+ -8.00 -8.00 0.00
NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Hfo
1.854e-05 Surface charge, eq
3.313e-02 sigma, C/m²
4.129e-02 psi, V
-1.607e+00 -F*psi/RT
2.004e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
5.400e+01 m² for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 4.990e-06 0.998 4.990e-06 -5.302
Hfo_sOH 5.759e-09 0.001 5.759e-09 -8.240
Hfo_sO- 4.349e-09 0.001 4.349e-09 -8.362
Hfo_sOH2+ 1.747e-10 0.000 1.747e-10 -9.758
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 7.427e-05 0.371 7.427e-05 -4.129
Hfo_wOZn+ 6.739e-05 0.337 6.739e-05 -4.171
Hfo_wO- 5.609e-05 0.280 5.609e-05 -4.251
Hfo_wOH2+ 2.253e-06 0.011 2.253e-06 -5.647
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.993e-02 9.993e-02
Zn 2.762e-05 2.762e-05
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
Activity of water = 0.997
Ionic strength (mol/kgw) = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.948e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -1.854e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 25
Total H = 1.110127e+02
Total O = 5.580635e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42
N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.993e-02
Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09
O(0) 7.448e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40
Zn 2.762e-05
Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68
ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0)
Zn(OH)2 1.156e-06 1.183e-06 -5.937 -5.927 0.010 (0)
Zn(OH)3- 4.771e-10 3.727e-10 -9.321 -9.429 -0.107 (0)
Zn(OH)4-2 1.581e-14 5.887e-15 -13.801 -14.230 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.38 -42.48 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.64 -7.82 -3.18 N2
NH3(g) -58.41 -56.61 1.80 NH3
O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 33.
-------------------------------------
END
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 34.
-------------------------------------
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