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iphreeqc/ex8.out
David L Parkhurst 5e04484bdb Linux version of all examples for version 3. 
Linux version of mytest with new gas.dat from Tony.

Updated Makefile for compiling on Linux.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5861 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-05 20:07:54 +00:00

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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
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
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 doesn't 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 (uS/cm, 25 oC) = 10335
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.361e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.214e-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
Species Molality Activity Molality Activity Gamma
OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118
H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 1.000e-01
Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106
NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010
Zn 1.000e-07
Zn+2 9.102e-08 3.428e-08 -7.041 -7.465 -0.424
ZnOH+ 4.793e-09 3.746e-09 -8.319 -8.426 -0.107
Zn(OH)2 4.189e-09 4.286e-09 -8.378 -8.368 0.010
Zn(OH)3- 1.729e-12 1.351e-12 -11.762 -11.869 -0.107
Zn(OH)4-2 5.721e-17 2.134e-17 -16.243 -16.671 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -24.00 -27.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2
------------------
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 (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.452e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.292e-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
Species Molality Activity Molality Activity Gamma
OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118
H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.981e-02
Na+ 9.981e-02 7.814e-02 -1.001 -1.107 -0.106
NaOH 5.028e-08 5.145e-08 -7.299 -7.289 0.010
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010
Zn 1.000e-04
Zn+2 9.102e-05 3.427e-05 -4.041 -4.465 -0.424
ZnOH+ 4.792e-06 3.745e-06 -5.319 -5.427 -0.107
Zn(OH)2 4.187e-06 4.285e-06 -5.378 -5.368 0.010
Zn(OH)3- 1.728e-09 1.350e-09 -8.762 -8.870 -0.107
Zn(OH)4-2 5.721e-14 2.133e-14 -13.243 -13.671 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -24.00 -27.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2
------------------
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
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 1.273e-04
------------------------------Surface composition------------------------------
Hfo
1.123e-04 Surface charge, eq
2.007e-01 sigma, C/m**2
1.228e-01 psi, V
-4.778e+00 -F*psi/RT
8.410e-03 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH2+ 2.778e-06 0.556 2.778e-06 -5.556
Hfo_sOH 2.182e-06 0.436 2.182e-06 -5.661
Hfo_sO- 3.928e-08 0.008 3.928e-08 -7.406
Hfo_sOZn+ 3.150e-10 0.000 3.150e-10 -9.502
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.111e-04 0.556 1.111e-04 -3.954
Hfo_wOH 8.730e-05 0.437 8.730e-05 -4.059
Hfo_wO- 1.571e-06 0.008 1.571e-06 -5.804
Hfo_wOZn+ 1.319e-11 0.000 1.319e-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 (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.994e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.211e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg 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
Species Molality Activity Molality Activity Gamma
H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083
OH- 1.309e-09 9.977e-10 -8.883 -9.001 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010
N(0) 1.543e-06
N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010
N(3) 2.412e-13
NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.987e-02
Na+ 9.987e-02 7.819e-02 -1.001 -1.107 -0.106
NaOH 5.032e-11 5.149e-11 -10.298 -10.288 0.010
O(0) 3.859e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010
Zn 9.967e-08
Zn+2 9.967e-08 3.754e-08 -7.001 -7.425 -0.424
ZnOH+ 5.250e-12 4.103e-12 -11.280 -11.387 -0.107
Zn(OH)2 4.588e-15 4.695e-15 -14.338 -14.328 0.010
Zn(OH)3- 1.893e-21 1.479e-21 -20.723 -20.830 -0.107
Zn(OH)4-2 6.265e-29 2.337e-29 -28.203 -28.631 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.19 -43.34 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.84 -6.10 -3.26 N2
NH3(g) -58.81 -57.04 1.77 NH3
O2(g) -2.81 -5.70 -2.89 O2
Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2
------------------
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 1.060e-04
------------------------------Surface composition------------------------------
Hfo
9.671e-05 Surface charge, eq
1.728e-01 sigma, C/m**2
1.152e-01 psi, V
-4.485e+00 -F*psi/RT
1.127e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 2.520e-06 0.504 2.520e-06 -5.599
Hfo_sOH2+ 2.419e-06 0.484 2.419e-06 -5.616
Hfo_sO- 6.017e-08 0.012 6.017e-08 -7.221
Hfo_sOZn+ 8.622e-10 0.000 8.622e-10 -9.064
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.008e-04 0.504 1.008e-04 -3.996
Hfo_wOH2+ 9.676e-05 0.484 9.676e-05 -4.014
Hfo_wO- 2.407e-06 0.012 2.407e-06 -5.618
Hfo_wOZn+ 3.612e-11 0.000 3.612e-11 -10.442
-----------------------------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 (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.995e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.809e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.671e-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
Species Molality Activity Molality Activity Gamma
H+ 6.812e-06 5.623e-06 -5.167 -5.250 -0.083
OH- 2.329e-09 1.774e-09 -8.633 -8.751 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010
N(0) 1.111e-06
N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010
N(3) 2.843e-13
NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.990e-02
Na+ 9.990e-02 7.821e-02 -1.000 -1.107 -0.106
NaOH 8.949e-11 9.158e-11 -10.048 -10.038 0.010
O(0) 2.777e-06
O2 1.388e-06 1.421e-06 -5.857 -5.847 0.010
Zn 9.910e-08
Zn+2 9.909e-08 3.733e-08 -7.004 -7.428 -0.424
ZnOH+ 9.281e-12 7.254e-12 -11.032 -11.139 -0.107
Zn(OH)2 1.442e-14 1.476e-14 -13.841 -13.831 0.010
Zn(OH)3- 1.058e-20 8.272e-21 -19.975 -20.082 -0.107
Zn(OH)4-2 6.228e-28 2.323e-28 -27.206 -27.634 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.12 -43.27 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.99 -6.25 -3.26 N2
NH3(g) -58.78 -57.01 1.77 NH3
O2(g) -2.96 -5.85 -2.89 O2
Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2
------------------
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 8.815e-05
------------------------------Surface composition------------------------------
Hfo
8.217e-05 Surface charge, eq
1.468e-01 sigma, C/m**2
1.071e-01 psi, V
-4.168e+00 -F*psi/RT
1.549e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 2.820e-06 0.564 2.820e-06 -5.550
Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680
Hfo_sO- 8.716e-08 0.017 8.716e-08 -7.060
Hfo_sOZn+ 2.320e-09 0.000 2.320e-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+ 8.365e-05 0.418 8.365e-05 -4.078
Hfo_wO- 3.488e-06 0.017 3.488e-06 -5.457
Hfo_wOZn+ 9.722e-11 0.000 9.722e-11 -10.012
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.991e-02 9.991e-02
Zn 9.758e-08 9.758e-08
----------------------------Description of solution----------------------------
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.996e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.826e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.217e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580613e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 3.830e-06 3.162e-06 -5.417 -5.500 -0.083
OH- 4.141e-09 3.155e-09 -8.383 -8.501 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010
N(0) 7.994e-07
N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010
N(3) 3.351e-13
NO2- 3.351e-13 2.526e-13 -12.475 -12.598 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.991e-02
Na+ 9.991e-02 7.822e-02 -1.000 -1.107 -0.106
NaOH 1.592e-10 1.629e-10 -9.798 -9.788 0.010
O(0) 1.998e-06
O2 9.992e-07 1.023e-06 -6.000 -5.990 0.010
Zn 9.758e-08
Zn+2 9.757e-08 3.675e-08 -7.011 -7.435 -0.424
ZnOH+ 1.625e-11 1.270e-11 -10.789 -10.896 -0.107
Zn(OH)2 4.491e-14 4.595e-14 -13.348 -13.338 0.010
Zn(OH)3- 5.860e-20 4.580e-20 -19.232 -19.339 -0.107
Zn(OH)4-2 6.133e-27 2.288e-27 -26.212 -26.641 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.05 -43.20 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.13 -6.39 -3.26 N2
NH3(g) -58.74 -56.97 1.77 NH3
O2(g) -3.10 -5.99 -2.89 O2
Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2
------------------
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 7.298e-05
------------------------------Surface composition------------------------------
Hfo
6.891e-05 Surface charge, eq
1.231e-01 sigma, C/m**2
9.836e-02 psi, V
-3.829e+00 -F*psi/RT
2.174e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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+ 1.799e-06 0.360 1.799e-06 -5.745
Hfo_sO- 1.204e-07 0.024 1.204e-07 -6.919
Hfo_sOZn+ 6.061e-09 0.001 6.061e-09 -8.217
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.231e-04 0.616 1.231e-04 -3.910
Hfo_wOH2+ 7.205e-05 0.360 7.205e-05 -4.142
Hfo_wO- 4.821e-06 0.024 4.821e-06 -5.317
Hfo_wOZn+ 2.542e-10 0.000 2.542e-10 -9.595
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.993e-02 9.993e-02
Zn 9.368e-08 9.368e-08
----------------------------Description of solution----------------------------
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.997e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.146e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.891e-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
Species Molality Activity Molality Activity Gamma
H+ 2.154e-06 1.778e-06 -5.667 -5.750 -0.083
OH- 7.364e-09 5.610e-09 -8.133 -8.251 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010
N(0) 5.753e-07
N2 2.877e-07 2.944e-07 -6.541 -6.531 0.010
N(3) 3.950e-13
NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.993e-02
Na+ 9.993e-02 7.824e-02 -1.000 -1.107 -0.106
NaOH 2.831e-10 2.897e-10 -9.548 -9.538 0.010
O(0) 1.438e-06
O2 7.191e-07 7.359e-07 -6.143 -6.133 0.010
Zn 9.368e-08
Zn+2 9.366e-08 3.528e-08 -7.028 -7.452 -0.424
ZnOH+ 2.774e-11 2.168e-11 -10.557 -10.664 -0.107
Zn(OH)2 1.363e-13 1.395e-13 -12.865 -12.855 0.010
Zn(OH)3- 3.163e-19 2.472e-19 -18.500 -18.607 -0.107
Zn(OH)4-2 5.887e-26 2.196e-26 -25.230 -25.658 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -39.97 -43.12 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.27 -6.53 -3.26 N2
NH3(g) -58.71 -56.94 1.77 NH3
O2(g) -3.24 -6.13 -2.89 O2
Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2
------------------
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 5.997e-05
------------------------------Surface composition------------------------------
Hfo
5.703e-05 Surface charge, eq
1.019e-01 sigma, C/m**2
8.913e-02 psi, V
-3.469e+00 -F*psi/RT
3.114e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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+ 1.546e-06 0.309 1.546e-06 -5.811
Hfo_sO- 1.594e-07 0.032 1.594e-07 -6.797
Hfo_sOZn+ 1.486e-08 0.003 1.486e-08 -7.828
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+ 6.202e-05 0.310 6.202e-05 -4.207
Hfo_wO- 6.395e-06 0.032 6.395e-06 -5.194
Hfo_wOZn+ 6.241e-10 0.000 6.241e-10 -9.205
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.994e-02 9.994e-02
Zn 8.452e-08 8.452e-08
----------------------------Description of solution----------------------------
pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.997e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.198e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.703e-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
Species Molality Activity Molality Activity Gamma
H+ 1.211e-06 1.000e-06 -5.917 -6.000 -0.083
OH- 1.310e-08 9.977e-09 -7.883 -8.001 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010
N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010
N(3) 4.656e-13
NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.994e-02
Na+ 9.994e-02 7.824e-02 -1.000 -1.107 -0.106
NaOH 5.035e-10 5.152e-10 -9.298 -9.288 0.010
O(0) 1.035e-06
O2 5.176e-07 5.296e-07 -6.286 -6.276 0.010
Zn 8.452e-08
Zn+2 8.448e-08 3.182e-08 -7.073 -7.497 -0.424
ZnOH+ 4.449e-11 3.477e-11 -10.352 -10.459 -0.107
Zn(OH)2 3.888e-13 3.979e-13 -12.410 -12.400 0.010
Zn(OH)3- 1.604e-18 1.254e-18 -17.795 -17.902 -0.107
Zn(OH)4-2 5.310e-25 1.981e-25 -24.275 -24.703 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.90 -43.05 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.41 -6.67 -3.26 N2
NH3(g) -58.67 -56.90 1.77 NH3
O2(g) -3.38 -6.28 -2.89 O2
Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2
------------------
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 4.875e-05
------------------------------Surface composition------------------------------
Hfo
4.650e-05 Surface charge, eq
8.309e-02 sigma, C/m**2
7.940e-02 psi, V
-3.091e+00 -F*psi/RT
4.547e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 3.435e-06 0.687 3.435e-06 -5.464
Hfo_sOH2+ 1.330e-06 0.266 1.330e-06 -5.876
Hfo_sO- 2.033e-07 0.041 2.033e-07 -6.692
Hfo_sOZn+ 3.190e-08 0.006 3.190e-08 -7.496
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.383e-04 0.691 1.383e-04 -3.859
Hfo_wOH2+ 5.352e-05 0.268 5.352e-05 -4.271
Hfo_wO- 8.186e-06 0.041 8.186e-06 -5.087
Hfo_wOZn+ 1.345e-09 0.000 1.345e-09 -8.871
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.995e-02 9.995e-02
Zn 6.676e-08 6.676e-08
----------------------------Description of solution----------------------------
pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.998e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.569e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.650e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 14
Total H = 1.110123e+02
Total O = 5.580617e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 6.812e-07 5.623e-07 -6.167 -6.250 -0.083
OH- 2.329e-08 1.774e-08 -7.633 -7.751 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010
N(0) 2.980e-07
N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010
N(3) 5.488e-13
NO2- 5.488e-13 4.137e-13 -12.261 -12.383 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.995e-02
Na+ 9.995e-02 7.825e-02 -1.000 -1.106 -0.106
NaOH 8.954e-10 9.163e-10 -9.048 -9.038 0.010
O(0) 7.449e-07
O2 3.725e-07 3.811e-07 -6.429 -6.419 0.010
Zn 6.676e-08
Zn+2 6.670e-08 2.512e-08 -7.176 -7.600 -0.424
ZnOH+ 6.247e-11 4.882e-11 -10.204 -10.311 -0.107
Zn(OH)2 9.707e-13 9.933e-13 -12.013 -12.003 0.010
Zn(OH)3- 7.123e-18 5.567e-18 -17.147 -17.254 -0.107
Zn(OH)4-2 4.192e-24 1.564e-24 -23.378 -23.806 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.83 -42.98 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.56 -6.82 -3.26 N2
NH3(g) -58.63 -56.86 1.77 NH3
O2(g) -3.53 -6.42 -2.89 O2
Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2
------------------
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 3.904e-05
------------------------------Surface composition------------------------------
Hfo
3.724e-05 Surface charge, eq
6.654e-02 sigma, C/m**2
6.920e-02 psi, V
-2.694e+00 -F*psi/RT
6.764e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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- 2.509e-07 0.050 2.509e-07 -6.600
Hfo_sOZn+ 5.526e-08 0.011 5.526e-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+ 4.643e-05 0.232 4.643e-05 -4.333
Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.994
Hfo_wOZn+ 2.341e-09 0.000 2.341e-09 -8.631
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.996e-02 9.996e-02
Zn 4.239e-08 4.239e-08
----------------------------Description of solution----------------------------
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.998e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.400e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.724e-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
Species Molality Activity Molality Activity Gamma
H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083
OH- 4.141e-08 3.155e-08 -7.383 -7.501 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010
N(0) 2.145e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010
N(3) 6.470e-13
NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.996e-02
Na+ 9.996e-02 7.826e-02 -1.000 -1.106 -0.106
NaOH 1.592e-09 1.630e-09 -8.798 -8.788 0.010
O(0) 5.361e-07
O2 2.681e-07 2.743e-07 -6.572 -6.562 0.010
Zn 4.239e-08
Zn+2 4.232e-08 1.594e-08 -7.373 -7.797 -0.424
ZnOH+ 7.049e-11 5.509e-11 -10.152 -10.259 -0.107
Zn(OH)2 1.948e-12 1.993e-12 -11.710 -11.700 0.010
Zn(OH)3- 2.542e-17 1.986e-17 -16.595 -16.702 -0.107
Zn(OH)4-2 2.660e-23 9.922e-24 -22.575 -23.003 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.76 -42.91 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.70 -6.96 -3.26 N2
NH3(g) -58.60 -56.83 1.77 NH3
O2(g) -3.67 -6.56 -2.89 O2
Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2
------------------
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 3.063e-05
------------------------------Surface composition------------------------------
Hfo
2.913e-05 Surface charge, eq
5.205e-02 sigma, C/m**2
5.854e-02 psi, V
-2.278e+00 -F*psi/RT
1.024e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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+ 9.992e-07 0.200 9.992e-07 -6.000
Hfo_sO- 3.011e-07 0.060 3.011e-07 -6.521
Hfo_sOZn+ 7.566e-08 0.015 7.566e-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+ 4.058e-05 0.203 4.058e-05 -4.392
Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.913
Hfo_wOZn+ 3.218e-09 0.000 3.218e-09 -8.492
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.997e-02 9.997e-02
Zn 2.112e-08 2.112e-08
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = 13.095 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10334
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.389e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.913e-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
Species Molality Activity Molality Activity Gamma
H+ 2.154e-07 1.778e-07 -6.667 -6.750 -0.083
OH- 7.364e-08 5.610e-08 -7.133 -7.251 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010
N(0) 1.543e-07
N2 7.717e-08 7.897e-08 -7.113 -7.103 0.010
N(3) 7.626e-13
NO2- 7.626e-13 5.748e-13 -12.118 -12.240 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.997e-02
Na+ 9.997e-02 7.827e-02 -1.000 -1.106 -0.106
NaOH 2.832e-09 2.898e-09 -8.548 -8.538 0.010
O(0) 3.858e-07
O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010
Zn 2.112e-08
Zn+2 2.105e-08 7.929e-09 -7.677 -8.101 -0.424
ZnOH+ 6.235e-11 4.872e-11 -10.205 -10.312 -0.107
Zn(OH)2 3.064e-12 3.135e-12 -11.514 -11.504 0.010
Zn(OH)3- 7.110e-17 5.556e-17 -16.148 -16.255 -0.107
Zn(OH)4-2 1.323e-22 4.935e-23 -21.878 -22.307 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.69 -42.84 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.84 -7.10 -3.26 N2
NH3(g) -58.56 -56.79 1.77 NH3
O2(g) -3.81 -6.70 -2.89 O2
Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2
------------------
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 2.330e-05
------------------------------Surface composition------------------------------
Hfo
2.203e-05 Surface charge, eq
3.936e-02 sigma, C/m**2
4.744e-02 psi, V
-1.847e+00 -F*psi/RT
1.578e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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+ 8.789e-07 0.176 8.789e-07 -6.056
Hfo_sO- 3.531e-07 0.071 3.531e-07 -6.452
Hfo_sOZn+ 8.747e-08 0.017 8.747e-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+ 3.578e-05 0.179 3.578e-05 -4.446
Hfo_wO- 1.437e-05 0.072 1.437e-05 -4.842
Hfo_wOZn+ 3.729e-09 0.000 3.729e-09 -8.428
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.998e-02 9.998e-02
Zn 8.799e-09 8.799e-09
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10334
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.491e-08
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.203e-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
Species Molality Activity Molality Activity Gamma
OH- 1.310e-07 9.977e-08 -6.883 -7.001 -0.118
H+ 1.211e-07 1.000e-07 -6.917 -7.000 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010
N(0) 1.111e-07
N2 5.554e-08 5.683e-08 -7.255 -7.245 0.010
N(3) 8.990e-13
NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.998e-02
Na+ 9.998e-02 7.827e-02 -1.000 -1.106 -0.106
NaOH 5.037e-09 5.154e-09 -8.298 -8.288 0.010
O(0) 2.777e-07
O2 1.388e-07 1.421e-07 -6.857 -6.847 0.010
Zn 8.799e-09
Zn+2 8.749e-09 3.295e-09 -8.058 -8.482 -0.424
ZnOH+ 4.608e-11 3.601e-11 -10.336 -10.444 -0.107
Zn(OH)2 4.027e-12 4.121e-12 -11.395 -11.385 0.010
Zn(OH)3- 1.662e-16 1.299e-16 -15.779 -15.887 -0.107
Zn(OH)4-2 5.499e-22 2.051e-22 -21.260 -21.688 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.62 -42.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.99 -7.25 -3.26 N2
NH3(g) -58.53 -56.76 1.77 NH3
O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2
------------------
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 1.683e-05
------------------------------Surface composition------------------------------
Hfo
1.576e-05 Surface charge, eq
2.816e-02 sigma, C/m**2
3.596e-02 psi, V
-1.400e+00 -F*psi/RT
2.467e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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+ 7.810e-07 0.156 7.810e-07 -6.107
Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.392
Hfo_sOZn+ 9.271e-08 0.019 9.271e-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 3.336e-09 3.336e-09
----------------------------Description of solution----------------------------
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10334
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.738e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.576e-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
Species Molality Activity Molality Activity Gamma
OH- 2.329e-07 1.774e-07 -6.633 -6.751 -0.118
H+ 6.812e-08 5.623e-08 -7.167 -7.250 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010
N(0) 7.994e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010
N(3) 1.060e-12
NO2- 1.060e-12 7.987e-13 -11.975 -12.098 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.998e-02
Na+ 9.998e-02 7.828e-02 -1.000 -1.106 -0.106
NaOH 8.957e-09 9.166e-09 -8.048 -8.038 0.010
O(0) 1.998e-07
O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010
Zn 3.336e-09
Zn+2 3.300e-09 1.243e-09 -8.481 -8.906 -0.424
ZnOH+ 3.091e-11 2.415e-11 -10.510 -10.617 -0.107
Zn(OH)2 4.803e-12 4.915e-12 -11.319 -11.309 0.010
Zn(OH)3- 3.524e-16 2.754e-16 -15.453 -15.560 -0.107
Zn(OH)4-2 2.074e-21 7.736e-22 -20.683 -21.111 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.55 -42.70 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.13 -7.39 -3.26 N2
NH3(g) -58.49 -56.72 1.77 NH3
O2(g) -4.10 -6.99 -2.89 O2
Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2
------------------
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 1.097e-05
------------------------------Surface composition------------------------------
Hfo
1.014e-05 Surface charge, eq
1.812e-02 sigma, C/m**2
2.417e-02 psi, V
-9.409e-01 -F*psi/RT
3.903e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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+ 6.998e-07 0.140 6.998e-07 -6.155
Hfo_sO- 4.594e-07 0.092 4.594e-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 1.216e-09 1.216e-09
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10335
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.918e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.014e-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
Species Molality Activity Molality Activity Gamma
OH- 4.141e-07 3.155e-07 -6.383 -6.501 -0.118
H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010
N(0) 5.753e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010
N(3) 1.249e-12
NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.999e-02
Na+ 9.999e-02 7.828e-02 -1.000 -1.106 -0.106
NaOH 1.593e-08 1.630e-08 -7.798 -7.788 0.010
O(0) 1.438e-07
O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010
Zn 1.216e-09
Zn+2 1.190e-09 4.483e-10 -8.924 -9.348 -0.424
ZnOH+ 1.982e-11 1.549e-11 -10.703 -10.810 -0.107
Zn(OH)2 5.478e-12 5.606e-12 -11.261 -11.251 0.010
Zn(OH)3- 7.149e-16 5.587e-16 -15.146 -15.253 -0.107
Zn(OH)4-2 7.481e-21 2.790e-21 -20.126 -20.554 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.47 -42.62 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.27 -7.53 -3.26 N2
NH3(g) -58.46 -56.69 1.77 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2
------------------
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 5.425e-06
------------------------------Surface composition------------------------------
Hfo
4.965e-06 Surface charge, eq
8.872e-03 sigma, C/m**2
1.217e-02 psi, V
-4.735e-01 -F*psi/RT
6.228e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 4.397e-10 4.397e-10
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10335
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.432e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.965e-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
Species Molality Activity Molality Activity Gamma
OH- 7.364e-07 5.610e-07 -6.133 -6.251 -0.118
H+ 2.154e-08 1.778e-08 -7.667 -7.750 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010
N(0) 4.140e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010
N(3) 1.472e-12
NO2- 1.472e-12 1.110e-12 -11.832 -11.955 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 1.000e-01
Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106
NaOH 2.833e-08 2.899e-08 -7.548 -7.538 0.010
O(0) 1.035e-07
O2 5.175e-08 5.296e-08 -7.286 -7.276 0.010
Zn 4.397e-10
Zn+2 4.211e-10 1.586e-10 -9.376 -9.800 -0.424
ZnOH+ 1.247e-11 9.747e-12 -10.904 -11.011 -0.107
Zn(OH)2 6.129e-12 6.272e-12 -11.213 -11.203 0.010
Zn(OH)3- 1.422e-15 1.112e-15 -14.847 -14.954 -0.107
Zn(OH)4-2 2.647e-20 9.873e-21 -19.577 -20.006 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.40 -42.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.41 -7.67 -3.26 N2
NH3(g) -58.42 -56.65 1.77 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2
------------------
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 -1.388e-07
------------------------------Surface composition------------------------------
Hfo
1.788e-08 Surface charge, eq
3.195e-05 sigma, C/m**2
4.422e-05 psi, V
-1.721e-03 -F*psi/RT
9.983e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 1.626e-10 1.626e-10
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10335
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.348e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.788e-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
Species Molality Activity Molality Activity Gamma
OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118
H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010
N(0) 2.980e-08
N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 1.000e-01
Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106
NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010
O(0) 7.449e-08
O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010
Zn 1.626e-10
Zn+2 1.480e-10 5.574e-11 -9.830 -10.254 -0.424
ZnOH+ 7.794e-12 6.091e-12 -11.108 -11.215 -0.107
Zn(OH)2 6.811e-12 6.969e-12 -11.167 -11.157 0.010
Zn(OH)3- 2.811e-15 2.196e-15 -14.551 -14.658 -0.107
Zn(OH)4-2 9.302e-20 3.469e-20 -19.031 -19.460 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.33 -42.48 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.56 -7.82 -3.26 N2
NH3(g) -58.38 -56.61 1.77 NH3
O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2
------------------
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
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------------------------------
Hfo
1.124e-04 Surface charge, eq
2.008e-01 sigma, C/m**2
1.228e-01 psi, V
-4.779e+00 -F*psi/RT
8.404e-03 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH2+ 2.613e-06 0.523 2.613e-06 -5.583
Hfo_sOH 2.054e-06 0.411 2.054e-06 -5.687
Hfo_sOZn+ 2.962e-07 0.059 2.962e-07 -6.528
Hfo_sO- 3.700e-08 0.007 3.700e-08 -7.432
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 8.733e-05 0.437 8.733e-05 -4.059
Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803
Hfo_wOZn+ 1.319e-08 0.000 1.319e-08 -7.880
-----------------------------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 (uS/cm, 25 oC) = 10331
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.211e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.124e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 21
Total H = 1.110122e+02
Total O = 5.580609e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083
OH- 1.310e-09 9.977e-10 -8.883 -9.001 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010
N(0) 1.543e-06
N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010
N(3) 2.412e-13
NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.967e-02
Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106
NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010
O(0) 3.858e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010
Zn 9.969e-05
Zn+2 9.969e-05 3.754e-05 -4.001 -4.426 -0.424
ZnOH+ 5.249e-09 4.102e-09 -8.280 -8.387 -0.107
Zn(OH)2 4.587e-12 4.694e-12 -11.338 -11.328 0.010
Zn(OH)3- 1.893e-18 1.479e-18 -17.723 -17.830 -0.107
Zn(OH)4-2 6.266e-26 2.337e-26 -25.203 -25.631 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.19 -43.34 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.84 -6.10 -3.26 N2
NH3(g) -58.81 -57.04 1.77 NH3
O2(g) -2.81 -5.70 -2.89 O2
Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2
------------------
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 1.178e-04
------------------------------Surface composition------------------------------
Hfo
9.693e-05 Surface charge, eq
1.732e-01 sigma, C/m**2
1.153e-01 psi, V
-4.489e+00 -F*psi/RT
1.124e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 2.154e-06 0.431 2.154e-06 -5.667
Hfo_sOH2+ 2.060e-06 0.412 2.060e-06 -5.686
Hfo_sOZn+ 7.349e-07 0.147 7.349e-07 -6.134
Hfo_sO- 5.159e-08 0.010 5.159e-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+ 9.657e-05 0.483 9.657e-05 -4.015
Hfo_wO- 2.419e-06 0.012 2.419e-06 -5.616
Hfo_wOZn+ 3.608e-08 0.000 3.608e-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 (uS/cm, 25 oC) = 10331
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.800e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.693e-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
Species Molality Activity Molality Activity Gamma
H+ 6.812e-06 5.623e-06 -5.167 -5.250 -0.083
OH- 2.329e-09 1.774e-09 -8.633 -8.751 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128
NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010
N(0) 1.111e-06
N2 5.555e-07 5.684e-07 -6.255 -6.245 0.010
N(3) 2.843e-13
NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.970e-02
Na+ 9.970e-02 7.805e-02 -1.001 -1.108 -0.106
NaOH 8.931e-11 9.139e-11 -10.049 -10.039 0.010
O(0) 2.776e-06
O2 1.388e-06 1.421e-06 -5.858 -5.848 0.010
Zn 9.923e-05
Zn+2 9.922e-05 3.736e-05 -4.003 -4.428 -0.424
ZnOH+ 9.291e-09 7.261e-09 -8.032 -8.139 -0.107
Zn(OH)2 1.444e-11 1.477e-11 -10.841 -10.831 0.010
Zn(OH)3- 1.060e-17 8.280e-18 -16.975 -17.082 -0.107
Zn(OH)4-2 6.236e-25 2.326e-25 -24.205 -24.633 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.12 -43.27 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.99 -6.25 -3.26 N2
NH3(g) -58.78 -57.01 1.77 NH3
O2(g) -2.96 -5.85 -2.89 O2
Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2
------------------
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 9.839e-05
------------------------------Surface composition------------------------------
Hfo
8.263e-05 Surface charge, eq
1.476e-01 sigma, C/m**2
1.073e-01 psi, V
-4.178e+00 -F*psi/RT
1.533e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH 1.934e-06 0.387 1.934e-06 -5.714
Hfo_sOZn+ 1.587e-06 0.317 1.587e-06 -5.800
Hfo_sOH2+ 1.419e-06 0.284 1.419e-06 -5.848
Hfo_sO- 6.036e-08 0.012 6.036e-08 -7.219
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.132e-04 0.566 1.132e-04 -3.946
Hfo_wOH2+ 8.312e-05 0.416 8.312e-05 -4.080
Hfo_wO- 3.535e-06 0.018 3.535e-06 -5.452
Hfo_wOZn+ 9.730e-08 0.000 9.730e-08 -7.012
-----------------------------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 (uS/cm, 25 oC) = 10330
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.810e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.263e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 21
Total H = 1.110123e+02
Total O = 5.580613e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083
OH- 4.141e-09 3.155e-09 -8.383 -8.501 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010
N(0) 7.999e-07
N2 4.000e-07 4.093e-07 -6.398 -6.388 0.010
N(3) 3.352e-13
NO2- 3.352e-13 2.526e-13 -12.475 -12.598 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.972e-02
Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106
NaOH 1.588e-10 1.625e-10 -9.799 -9.789 0.010
O(0) 1.998e-06
O2 9.989e-07 1.022e-06 -6.000 -5.990 0.010
Zn 9.832e-05
Zn+2 9.830e-05 3.702e-05 -4.007 -4.432 -0.424
ZnOH+ 1.637e-08 1.279e-08 -7.786 -7.893 -0.107
Zn(OH)2 4.523e-11 4.628e-11 -10.345 -10.335 0.010
Zn(OH)3- 5.903e-17 4.613e-17 -16.229 -16.336 -0.107
Zn(OH)4-2 6.178e-24 2.304e-24 -23.209 -23.638 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.05 -43.20 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.13 -6.39 -3.26 N2
NH3(g) -58.74 -56.97 1.77 NH3
O2(g) -3.10 -5.99 -2.89 O2
Zn(OH)2(e) -4.93 6.57 11.50 Zn(OH)2
------------------
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 8.089e-05
------------------------------Surface composition------------------------------
Hfo
6.973e-05 Surface charge, eq
1.246e-01 sigma, C/m**2
9.892e-02 psi, V
-3.850e+00 -F*psi/RT
2.127e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 2.766e-06 0.553 2.766e-06 -5.558
Hfo_sOH 1.385e-06 0.277 1.385e-06 -5.858
Hfo_sOH2+ 7.933e-07 0.159 7.933e-07 -6.101
Hfo_sO- 5.543e-08 0.011 5.543e-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+ 7.092e-05 0.355 7.092e-05 -4.149
Hfo_wO- 4.955e-06 0.025 4.955e-06 -5.305
Hfo_wOZn+ 2.589e-07 0.001 2.589e-07 -6.587
-----------------------------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 (uS/cm, 25 oC) = 10331
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.117e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.973e-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
Species Molality Activity Molality Activity Gamma
H+ 2.154e-06 1.778e-06 -5.667 -5.750 -0.083
OH- 7.365e-09 5.610e-09 -8.133 -8.251 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010
N(0) 5.753e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010
N(3) 3.950e-13
NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.973e-02
Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106
NaOH 2.825e-10 2.891e-10 -9.549 -9.539 0.010
O(0) 1.438e-06
O2 7.191e-07 7.358e-07 -6.143 -6.133 0.010
Zn 9.698e-05
Zn+2 9.695e-05 3.651e-05 -4.013 -4.438 -0.424
ZnOH+ 2.871e-08 2.243e-08 -7.542 -7.649 -0.107
Zn(OH)2 1.411e-10 1.443e-10 -9.851 -9.841 0.010
Zn(OH)3- 3.274e-16 2.558e-16 -15.485 -15.592 -0.107
Zn(OH)4-2 6.093e-23 2.272e-23 -22.215 -22.644 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -39.97 -43.12 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.27 -6.53 -3.26 N2
NH3(g) -58.71 -56.94 1.77 NH3
O2(g) -3.24 -6.13 -2.89 O2
Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2
------------------
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 6.529e-05
------------------------------Surface composition------------------------------
Hfo
5.823e-05 Surface charge, eq
1.041e-01 sigma, C/m**2
9.012e-02 psi, V
-3.508e+00 -F*psi/RT
2.996e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
Hfo_s
5.000e-06 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOZn+ 3.830e-06 0.766 3.830e-06 -5.417
Hfo_sOH 7.781e-07 0.156 7.781e-07 -6.109
Hfo_sOH2+ 3.529e-07 0.071 3.529e-07 -6.452
Hfo_sO- 3.930e-08 0.008 3.930e-08 -7.406
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+ 6.010e-05 0.301 6.010e-05 -4.221
Hfo_wO- 6.694e-06 0.033 6.694e-06 -5.174
Hfo_wOZn+ 6.830e-07 0.003 6.830e-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 (uS/cm, 25 oC) = 10331
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.147e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.823e-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
Species Molality Activity Molality Activity Gamma
H+ 1.211e-06 1.000e-06 -5.917 -6.000 -0.083
OH- 1.310e-08 9.977e-09 -7.883 -8.001 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010
N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010
N(3) 4.656e-13
NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.975e-02
Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106
NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010
O(0) 1.035e-06
O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010
Zn 9.549e-05
Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424
ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107
Zn(OH)2 4.391e-10 4.493e-10 -9.357 -9.347 0.010
Zn(OH)3- 1.812e-15 1.416e-15 -14.742 -14.849 -0.107
Zn(OH)4-2 5.998e-22 2.237e-22 -21.222 -21.650 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.90 -43.05 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.41 -6.67 -3.26 N2
NH3(g) -58.67 -56.90 1.77 NH3
O2(g) -3.38 -6.28 -2.89 O2
Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2
------------------
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 5.100e-05
------------------------------Surface composition------------------------------
Hfo
4.813e-05 Surface charge, eq
8.601e-02 sigma, C/m**2
8.101e-02 psi, V
-3.153e+00 -F*psi/RT
4.272e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 3.657e-07 0.073 3.657e-07 -6.437
Hfo_sOH2+ 1.330e-07 0.027 1.330e-07 -6.876
Hfo_sO- 2.304e-08 0.005 2.304e-08 -7.637
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.389e-04 0.695 1.389e-04 -3.857
Hfo_wOH2+ 5.052e-05 0.253 5.052e-05 -4.297
Hfo_wO- 8.755e-06 0.044 8.755e-06 -5.058
Hfo_wOZn+ 1.781e-06 0.009 1.781e-06 -5.749
-----------------------------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 (uS/cm, 25 oC) = 10331
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -5.666e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.813e-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
Species Molality Activity Molality Activity Gamma
H+ 6.812e-07 5.623e-07 -6.167 -6.250 -0.083
OH- 2.329e-08 1.774e-08 -7.633 -7.751 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010
N(0) 2.980e-07
N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010
N(3) 5.489e-13
NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.976e-02
Na+ 9.976e-02 7.810e-02 -1.001 -1.107 -0.106
NaOH 8.936e-10 9.145e-10 -9.049 -9.039 0.010
O(0) 7.448e-07
O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010
Zn 9.374e-05
Zn+2 9.365e-05 3.526e-05 -4.028 -4.453 -0.424
ZnOH+ 8.769e-08 6.853e-08 -7.057 -7.164 -0.107
Zn(OH)2 1.363e-09 1.394e-09 -8.866 -8.856 0.010
Zn(OH)3- 1.000e-14 7.814e-15 -14.000 -14.107 -0.107
Zn(OH)4-2 5.886e-21 2.195e-21 -20.230 -20.659 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.83 -42.98 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.56 -6.82 -3.26 N2
NH3(g) -58.63 -56.86 1.77 NH3
O2(g) -3.53 -6.42 -2.89 O2
Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2
------------------
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 3.598e-05
------------------------------Surface composition------------------------------
Hfo
3.959e-05 Surface charge, eq
7.074e-02 sigma, C/m**2
7.194e-02 psi, V
-2.800e+00 -F*psi/RT
6.079e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 1.595e-07 0.032 1.595e-07 -6.797
Hfo_sOH2+ 4.642e-08 0.009 4.642e-08 -7.333
Hfo_sO- 1.256e-08 0.003 1.256e-08 -7.901
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.427e-04 0.714 1.427e-04 -3.845
Hfo_wOH2+ 4.153e-05 0.208 4.153e-05 -4.382
Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949
Hfo_wOZn+ 4.480e-06 0.022 4.480e-06 -5.349
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.978e-02 9.978e-02
Zn 9.074e-05 9.074e-05
----------------------------Description of solution----------------------------
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10331
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.809e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.959e-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
Species Molality Activity Molality Activity Gamma
H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083
OH- 4.141e-08 3.155e-08 -7.383 -7.501 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010
N(0) 2.145e-07
N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010
N(3) 6.470e-13
NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.978e-02
Na+ 9.978e-02 7.811e-02 -1.001 -1.107 -0.106
NaOH 1.589e-09 1.626e-09 -8.799 -8.789 0.010
O(0) 5.360e-07
O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010
Zn 9.074e-05
Zn+2 9.058e-05 3.411e-05 -4.043 -4.467 -0.424
ZnOH+ 1.508e-07 1.179e-07 -6.822 -6.929 -0.107
Zn(OH)2 4.168e-09 4.265e-09 -8.380 -8.370 0.010
Zn(OH)3- 5.439e-14 4.250e-14 -13.264 -13.372 -0.107
Zn(OH)4-2 5.693e-20 2.123e-20 -19.245 -19.673 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.76 -42.91 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.70 -6.96 -3.26 N2
NH3(g) -58.60 -56.83 1.77 NH3
O2(g) -3.67 -6.56 -2.89 O2
Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2
------------------
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 1.709e-05
------------------------------Surface composition------------------------------
Hfo
3.290e-05 Surface charge, eq
5.878e-02 sigma, C/m**2
6.370e-02 psi, V
-2.480e+00 -F*psi/RT
8.378e-02 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 7.153e-08 0.014 7.153e-08 -7.146
Hfo_sOH2+ 1.613e-08 0.003 1.613e-08 -7.792
Hfo_sO- 7.267e-09 0.001 7.267e-09 -8.139
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- 1.452e-05 0.073 1.452e-05 -4.838
Hfo_wOZn+ 1.027e-05 0.051 1.027e-05 -4.989
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.980e-02 9.980e-02
Zn 8.483e-05 8.483e-05
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = 13.095 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10332
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.361e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.290e-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
Species Molality Activity Molality Activity Gamma
H+ 2.154e-07 1.778e-07 -6.667 -6.750 -0.083
OH- 7.365e-08 5.610e-08 -7.133 -7.251 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.297 -0.128
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010
N(0) 1.546e-07
N2 7.729e-08 7.909e-08 -7.112 -7.102 0.010
N(3) 7.629e-13
NO2- 7.629e-13 5.749e-13 -12.118 -12.240 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.980e-02
Na+ 9.980e-02 7.813e-02 -1.001 -1.107 -0.106
NaOH 2.827e-09 2.893e-09 -8.549 -8.539 0.010
O(0) 3.856e-07
O2 1.928e-07 1.973e-07 -6.715 -6.705 0.010
Zn 8.483e-05
Zn+2 8.457e-05 3.184e-05 -4.073 -4.497 -0.424
ZnOH+ 2.504e-07 1.957e-07 -6.601 -6.708 -0.107
Zn(OH)2 1.230e-08 1.259e-08 -7.910 -7.900 0.010
Zn(OH)3- 2.856e-13 2.231e-13 -12.544 -12.651 -0.107
Zn(OH)4-2 5.315e-19 1.982e-19 -18.274 -18.703 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.69 -42.84 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.84 -7.10 -3.26 N2
NH3(g) -58.56 -56.79 1.77 NH3
O2(g) -3.81 -6.70 -2.89 O2
Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2
------------------
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 -7.621e-06
------------------------------Surface composition------------------------------
Hfo
2.821e-05 Surface charge, eq
5.040e-02 sigma, C/m**2
5.718e-02 psi, V
-2.226e+00 -F*psi/RT
1.080e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 3.573e-08 0.007 3.573e-08 -7.447
Hfo_sOH2+ 5.840e-09 0.001 5.840e-09 -8.234
Hfo_sO- 5.008e-09 0.001 5.008e-09 -8.300
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.380e-04 0.690 1.380e-04 -3.860
Hfo_wOH2+ 2.256e-05 0.113 2.256e-05 -4.647
Hfo_wOZn+ 2.004e-05 0.100 2.004e-05 -4.698
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 7.501e-05 7.501e-05
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10332
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.762e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.821e-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
Species Molality Activity Molality Activity Gamma
OH- 1.310e-07 9.977e-08 -6.883 -7.001 -0.118
H+ 1.211e-07 1.000e-07 -6.917 -7.000 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010
N(0) 1.111e-07
N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010
N(3) 8.990e-13
NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.982e-02
Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106
NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010
O(0) 2.777e-07
O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010
Zn 7.501e-05
Zn+2 7.458e-05 2.808e-05 -4.127 -4.552 -0.424
ZnOH+ 3.927e-07 3.069e-07 -6.406 -6.513 -0.107
Zn(OH)2 3.432e-08 3.512e-08 -7.465 -7.454 0.010
Zn(OH)3- 1.416e-12 1.107e-12 -11.849 -11.956 -0.107
Zn(OH)4-2 4.688e-18 1.748e-18 -17.329 -17.757 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.62 -42.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.99 -7.25 -3.26 N2
NH3(g) -58.53 -56.76 1.77 NH3
O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2
------------------
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 -3.628e-05
------------------------------Surface composition------------------------------
Hfo
2.514e-05 Surface charge, eq
4.492e-02 sigma, C/m**2
5.252e-02 psi, V
-2.044e+00 -F*psi/RT
1.295e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 2.031e-08 0.004 2.031e-08 -7.692
Hfo_sO- 4.222e-09 0.001 4.222e-09 -8.375
Hfo_sOH2+ 2.238e-09 0.000 2.238e-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+ 3.257e-05 0.163 3.257e-05 -4.487
Hfo_wO- 2.640e-05 0.132 2.640e-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 6.245e-05 6.245e-05
----------------------------Description of solution----------------------------
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.321e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.514e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24
Total H = 1.110125e+02
Total O = 5.580627e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.329e-07 1.774e-07 -6.633 -6.751 -0.118
H+ 6.812e-08 5.623e-08 -7.167 -7.250 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010
N(0) 7.993e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010
N(3) 1.060e-12
NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.985e-02
Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106
NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010
O(0) 1.998e-07
O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010
Zn 6.245e-05
Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424
ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107
Zn(OH)2 8.990e-08 9.200e-08 -7.046 -7.036 0.010
Zn(OH)3- 6.598e-12 5.156e-12 -11.181 -11.288 -0.107
Zn(OH)4-2 3.883e-17 1.448e-17 -16.411 -16.839 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.55 -42.70 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.13 -7.39 -3.26 N2
NH3(g) -58.49 -56.72 1.77 NH3
O2(g) -4.10 -6.99 -2.89 O2
Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2
------------------
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 -6.533e-05
------------------------------Surface composition------------------------------
Hfo
2.290e-05 Surface charge, eq
4.091e-02 sigma, C/m**2
4.889e-02 psi, V
-1.903e+00 -F*psi/RT
1.491e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 -7.897
Hfo_sO- 4.073e-09 0.001 4.073e-09 -8.390
Hfo_sOH2+ 9.054e-10 0.000 9.054e-10 -9.043
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.109e-04 0.554 1.109e-04 -3.955
Hfo_wOZn+ 4.560e-05 0.228 4.560e-05 -4.341
Hfo_wO- 3.560e-05 0.178 3.560e-05 -4.449
Hfo_wOH2+ 7.913e-06 0.040 7.913e-06 -5.102
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.988e-02 9.988e-02
Zn 4.942e-05 4.942e-05
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.643e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.290e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24
Total H = 1.110126e+02
Total O = 5.580630e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 4.141e-07 3.155e-07 -6.383 -6.501 -0.118
H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010
N(0) 5.753e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010
N(3) 1.249e-12
NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.988e-02
Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106
NaOH 1.591e-08 1.628e-08 -7.798 -7.788 0.010
O(0) 1.438e-07
O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010
Zn 4.942e-05
Zn+2 4.839e-05 1.822e-05 -4.315 -4.739 -0.424
ZnOH+ 8.058e-07 6.297e-07 -6.094 -6.201 -0.107
Zn(OH)2 2.227e-07 2.278e-07 -6.652 -6.642 0.010
Zn(OH)3- 2.906e-11 2.271e-11 -10.537 -10.644 -0.107
Zn(OH)4-2 3.041e-16 1.134e-16 -15.517 -15.945 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.47 -42.62 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.27 -7.53 -3.26 N2
NH3(g) -58.46 -56.69 1.77 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2
------------------
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 -9.246e-05
------------------------------Surface composition------------------------------
Hfo
2.082e-05 Surface charge, eq
3.720e-02 sigma, C/m**2
4.536e-02 psi, V
-1.765e+00 -F*psi/RT
1.711e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 8.383e-09 0.002 8.383e-09 -8.077
Hfo_sO- 4.170e-09 0.001 4.170e-09 -8.380
Hfo_sOH2+ 3.861e-10 0.000 3.861e-10 -9.413
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 9.232e-05 0.462 9.232e-05 -4.035
Hfo_wOZn+ 5.751e-05 0.288 5.751e-05 -4.240
Hfo_wO- 4.592e-05 0.230 4.592e-05 -4.338
Hfo_wOH2+ 4.251e-06 0.021 4.251e-06 -5.371
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.991e-02 9.991e-02
Zn 3.750e-05 3.750e-05
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.951 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.853e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.082e-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
Species Molality Activity Molality Activity Gamma
OH- 7.364e-07 5.610e-07 -6.133 -6.251 -0.118
H+ 2.154e-08 1.778e-08 -7.667 -7.750 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128
NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010
N(0) 4.168e-08
N2 2.084e-08 2.132e-08 -7.681 -7.671 0.010
N(3) 1.474e-12
NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.991e-02
Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106
NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010
O(0) 1.032e-07
O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010
Zn 3.750e-05
Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424
ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107
Zn(OH)2 5.227e-07 5.349e-07 -6.282 -6.272 0.010
Zn(OH)3- 1.213e-10 9.479e-11 -9.916 -10.023 -0.107
Zn(OH)4-2 2.258e-15 8.419e-16 -14.646 -15.075 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.40 -42.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.41 -7.67 -3.26 N2
NH3(g) -58.42 -56.65 1.77 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2
------------------
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------------------------------
Hfo
1.856e-05 Surface charge, eq
3.316e-02 sigma, C/m**2
4.130e-02 psi, V
-1.607e+00 -F*psi/RT
2.004e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 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 5.756e-09 0.001 5.756e-09 -8.240
Hfo_sO- 4.347e-09 0.001 4.347e-09 -8.362
Hfo_sOH2+ 1.746e-10 0.000 1.746e-10 -9.758
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 7.426e-05 0.371 7.426e-05 -4.129
Hfo_wOZn+ 6.740e-05 0.337 6.740e-05 -4.171
Hfo_wO- 5.608e-05 0.280 5.608e-05 -4.251
Hfo_wOH2+ 2.252e-06 0.011 2.252e-06 -5.647
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.993e-02 9.993e-02
Zn 2.761e-05 2.761e-05
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10334
Density (g/cm3) = 0.99791
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.985e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.856e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 26
Total H = 1.110127e+02
Total O = 5.580635e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118
H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010
N(0) 2.980e-08
N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.993e-02
Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106
NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010
O(0) 7.449e-08
O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010
Zn 2.761e-05
Zn+2 2.513e-05 9.463e-06 -4.600 -5.024 -0.424
ZnOH+ 1.323e-06 1.034e-06 -5.878 -5.985 -0.107
Zn(OH)2 1.156e-06 1.183e-06 -5.937 -5.927 0.010
Zn(OH)3- 4.772e-10 3.729e-10 -9.321 -9.428 -0.107
Zn(OH)4-2 1.579e-14 5.890e-15 -13.802 -14.230 -0.428
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.33 -42.48 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.56 -7.82 -3.26 N2
NH3(g) -58.38 -56.61 1.77 NH3
O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 33.
-------------------------------------
END
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 34.
-------------------------------------
-----------
End of run.
-----------
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