max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 08:38:23 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/ex8.out
David L Parkhurst 9f3afe9851 Checking in examples. All examples run, 
however, mytest mu, sys_gas, and DanPhuong need to be fixed.

DanPhuong runs on Windows? 

sys_gas is problem with ah2o=0/1.

not sure about mu.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7074 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-11-09 23:41:10 +00:00

3802 lines
150 KiB
Plaintext
Raw Blame History

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) = 10333
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.313e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.390e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
Total O = 5.580622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.311e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 1.000e-01
Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -0.96
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40
Zn 1.000e-07
Zn+2 9.050e-08 3.624e-08 -7.043 -7.441 -0.397 -23.18
ZnOH+ 5.070e-09 3.960e-09 -8.295 -8.402 -0.107 (0)
Zn(OH)2 4.429e-09 4.532e-09 -8.354 -8.344 0.010 (0)
Zn(OH)3- 1.828e-12 1.428e-12 -11.738 -11.845 -0.107 (0)
Zn(OH)4-2 6.057e-17 2.256e-17 -16.218 -16.647 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -24.05 -27.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) -2.94 8.56 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 9.982e-02 9.982e-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) = 10331
Density (g/cm3) = 1.00265
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.523e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.870e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
Total O = 5.580623e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.312e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61
N(5) 1.000e-01
NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.72
Na 9.982e-02
Na+ 9.982e-02 7.811e-02 -1.001 -1.107 -0.106 -0.96
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40
Zn 1.000e-04
Zn+2 9.050e-05 3.623e-05 -4.043 -4.441 -0.398 -23.18
ZnOH+ 5.069e-06 3.959e-06 -5.295 -5.402 -0.107 (0)
Zn(OH)2 4.427e-06 4.531e-06 -5.354 -5.344 0.010 (0)
Zn(OH)3- 1.828e-09 1.428e-09 -8.738 -8.845 -0.107 (0)
Zn(OH)4-2 6.057e-14 2.255e-14 -13.218 -13.647 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -24.05 -27.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) 0.06 11.56 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 1.272e-04
------------------------------Surface composition------------------------------
Hfo
1.123e-04 Surface charge, eq
2.006e-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+ 2.777e-06 0.555 2.777e-06 -5.556
Hfo_sOH 2.183e-06 0.437 2.183e-06 -5.661
Hfo_sO- 3.932e-08 0.008 3.932e-08 -7.405
Hfo_sOZn+ 3.347e-10 0.000 3.347e-10 -9.475
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954
Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059
Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803
Hfo_wOZn+ 1.402e-11 0.000 1.402e-11 -10.853
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.987e-02 9.987e-02
Zn 9.965e-08 9.965e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
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 = 17
Total H = 1.110122e+02
Total O = 5.580609e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00
OH- 1.311e-09 9.988e-10 -8.882 -9.001 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.22
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.31
N(0) 1.543e-06
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
N(3) 2.412e-13
NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.72
Na 9.987e-02
Na+ 9.987e-02 7.817e-02 -1.001 -1.107 -0.106 -0.96
O(0) 3.858e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40
Zn 9.965e-08
Zn+2 9.965e-08 3.991e-08 -7.002 -7.399 -0.397 -23.19
ZnOH+ 5.583e-12 4.361e-12 -11.253 -11.360 -0.107 (0)
Zn(OH)2 4.877e-15 4.990e-15 -14.312 -14.302 0.010 (0)
Zn(OH)3- 2.013e-21 1.573e-21 -20.696 -20.803 -0.107 (0)
Zn(OH)4-2 6.669e-29 2.484e-29 -28.176 -28.605 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.24 -43.34 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -2.93 -6.10 -3.18 N2
NH3(g) -58.84 -57.04 1.80 NH3
O2(g) -2.81 -5.70 -2.89 O2
Zn(OH)2(e) -8.90 2.60 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 1.059e-04
------------------------------Surface composition------------------------------
Hfo
9.667e-05 Surface charge, eq
1.727e-01 sigma, C/m**2
1.152e-01 psi, V
-4.486e+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 2.521e-06 0.504 2.521e-06 -5.598
Hfo_sOH2+ 2.418e-06 0.484 2.418e-06 -5.617
Hfo_sO- 6.023e-08 0.012 6.023e-08 -7.220
Hfo_sOZn+ 9.158e-10 0.000 9.158e-10 -9.038
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.009e-04 0.504 1.009e-04 -3.996
Hfo_wOH2+ 9.673e-05 0.484 9.673e-05 -4.014
Hfo_wO- 2.410e-06 0.012 2.410e-06 -5.618
Hfo_wOZn+ 3.837e-11 0.000 3.837e-11 -10.416
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.990e-02 9.990e-02
Zn 9.905e-08 9.905e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.995e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.811e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.667e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 14
Total H = 1.110122e+02
Total O = 5.580611e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00
OH- 2.332e-09 1.776e-09 -8.632 -8.751 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.22
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.31
N(0) 1.111e-06
N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29
N(3) 2.843e-13
NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.72
Na 9.990e-02
Na+ 9.990e-02 7.818e-02 -1.000 -1.107 -0.106 -0.96
O(0) 2.776e-06
O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40
Zn 9.905e-08
Zn+2 9.904e-08 3.967e-08 -7.004 -7.402 -0.397 -23.19
ZnOH+ 9.867e-12 7.708e-12 -11.006 -11.113 -0.107 (0)
Zn(OH)2 1.533e-14 1.568e-14 -13.815 -13.805 0.010 (0)
Zn(OH)3- 1.125e-20 8.790e-21 -19.949 -20.056 -0.107 (0)
Zn(OH)4-2 6.628e-28 2.469e-28 -27.179 -27.607 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.17 -43.27 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.07 -6.25 -3.18 N2
NH3(g) -58.80 -57.01 1.80 NH3
O2(g) -2.96 -5.85 -2.89 O2
Zn(OH)2(e) -8.40 3.10 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 8.807e-05
------------------------------Surface composition------------------------------
Hfo
8.214e-05 Surface charge, eq
1.468e-01 sigma, C/m**2
1.071e-01 psi, V
-4.168e+00 -F*psi/RT
1.548e-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 2.821e-06 0.564 2.821e-06 -5.550
Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680
Hfo_sO- 8.724e-08 0.017 8.724e-08 -7.059
Hfo_sOZn+ 2.462e-09 0.000 2.462e-09 -8.609
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.129e-04 0.564 1.129e-04 -3.947
Hfo_wOH2+ 8.362e-05 0.418 8.362e-05 -4.078
Hfo_wO- 3.491e-06 0.017 3.491e-06 -5.457
Hfo_wOZn+ 1.032e-10 0.000 1.032e-10 -9.986
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.991e-02 9.991e-02
Zn 9.743e-08 9.743e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.996e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.827e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -8.214e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 14
Total H = 1.110123e+02
Total O = 5.580613e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00
OH- 4.147e-09 3.158e-09 -8.382 -8.501 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.31
N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
N(3) 3.351e-13
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.991e-02
Na+ 9.991e-02 7.820e-02 -1.000 -1.107 -0.106 -0.96
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
Zn 9.743e-08
Zn+2 9.742e-08 3.902e-08 -7.011 -7.409 -0.397 -23.19
ZnOH+ 1.726e-11 1.348e-11 -10.763 -10.870 -0.107 (0)
Zn(OH)2 4.768e-14 4.879e-14 -13.322 -13.312 0.010 (0)
Zn(OH)3- 6.224e-20 4.862e-20 -19.206 -19.313 -0.107 (0)
Zn(OH)4-2 6.520e-27 2.429e-27 -26.186 -26.615 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.10 -43.20 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.21 -6.39 -3.18 N2
NH3(g) -58.77 -56.97 1.80 NH3
O2(g) -3.10 -5.99 -2.89 O2
Zn(OH)2(e) -7.91 3.59 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 7.290e-05
------------------------------Surface composition------------------------------
Hfo
6.888e-05 Surface charge, eq
1.231e-01 sigma, C/m**2
9.838e-02 psi, V
-3.829e+00 -F*psi/RT
2.173e-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+ 1.798e-06 0.360 1.798e-06 -5.745
Hfo_sO- 1.205e-07 0.024 1.205e-07 -6.919
Hfo_sOZn+ 6.416e-09 0.001 6.416e-09 -8.193
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.232e-04 0.616 1.232e-04 -3.910
Hfo_wOH2+ 7.202e-05 0.360 7.202e-05 -4.143
Hfo_wO- 4.824e-06 0.024 4.824e-06 -5.317
Hfo_wOZn+ 2.691e-10 0.000 2.691e-10 -9.570
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.993e-02 9.993e-02
Zn 9.331e-08 9.331e-08
----------------------------Description of solution----------------------------
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10330
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.997e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.147e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.888e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14
Total H = 1.110123e+02
Total O = 5.580615e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00
OH- 7.375e-09 5.617e-09 -8.132 -8.251 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.31
N(0) 5.752e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
N(3) 3.950e-13
NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.993e-02
Na+ 9.993e-02 7.821e-02 -1.000 -1.107 -0.106 -0.96
O(0) 1.438e-06
O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40
Zn 9.331e-08
Zn+2 9.329e-08 3.736e-08 -7.030 -7.428 -0.397 -23.19
ZnOH+ 2.939e-11 2.296e-11 -10.532 -10.639 -0.107 (0)
Zn(OH)2 1.444e-13 1.477e-13 -12.841 -12.831 0.010 (0)
Zn(OH)3- 3.351e-19 2.618e-19 -18.475 -18.582 -0.107 (0)
Zn(OH)4-2 6.243e-26 2.325e-26 -25.205 -25.633 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -40.02 -43.12 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.36 -6.53 -3.18 N2
NH3(g) -58.73 -56.94 1.80 NH3
O2(g) -3.24 -6.13 -2.89 O2
Zn(OH)2(e) -7.43 4.07 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 5.989e-05
------------------------------Surface composition------------------------------
Hfo
5.700e-05 Surface charge, eq
1.019e-01 sigma, C/m**2
8.914e-02 psi, V
-3.470e+00 -F*psi/RT
3.113e-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+ 1.545e-06 0.309 1.545e-06 -5.811
Hfo_sO- 1.595e-07 0.032 1.595e-07 -6.797
Hfo_sOZn+ 1.563e-08 0.003 1.563e-08 -7.806
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.316e-04 0.658 1.316e-04 -3.881
Hfo_wOH2+ 6.200e-05 0.310 6.200e-05 -4.208
Hfo_wO- 6.399e-06 0.032 6.399e-06 -5.194
Hfo_wOZn+ 6.569e-10 0.000 6.569e-10 -9.182
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.994e-02 9.994e-02
Zn 8.371e-08 8.371e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
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) = -5.700e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14
Total H = 1.110123e+02
Total O = 5.580616e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00
OH- 1.311e-08 9.988e-09 -7.882 -8.001 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.31
N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
N(3) 4.657e-13
NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.994e-02
Na+ 9.994e-02 7.822e-02 -1.000 -1.107 -0.106 -0.96
O(0) 1.035e-06
O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40
Zn 8.371e-08
Zn+2 8.366e-08 3.351e-08 -7.077 -7.475 -0.397 -23.19
ZnOH+ 4.687e-11 3.661e-11 -10.329 -10.436 -0.107 (0)
Zn(OH)2 4.094e-13 4.190e-13 -12.388 -12.378 0.010 (0)
Zn(OH)3- 1.690e-18 1.320e-18 -17.772 -17.879 -0.107 (0)
Zn(OH)4-2 5.599e-25 2.086e-25 -24.252 -24.681 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.95 -43.05 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.50 -6.67 -3.18 N2
NH3(g) -58.70 -56.90 1.80 NH3
O2(g) -3.38 -6.28 -2.89 O2
Zn(OH)2(e) -6.98 4.52 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 4.867e-05
------------------------------Surface composition------------------------------
Hfo
4.647e-05 Surface charge, eq
8.304e-02 sigma, C/m**2
7.941e-02 psi, V
-3.091e+00 -F*psi/RT
4.545e-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+ 1.329e-06 0.266 1.329e-06 -5.877
Hfo_sO- 2.034e-07 0.041 2.034e-07 -6.692
Hfo_sOZn+ 3.320e-08 0.007 3.320e-08 -7.479
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.383e-04 0.692 1.383e-04 -3.859
Hfo_wOH2+ 5.350e-05 0.268 5.350e-05 -4.272
Hfo_wO- 8.190e-06 0.041 8.190e-06 -5.087
Hfo_wOZn+ 1.400e-09 0.000 1.400e-09 -8.854
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.995e-02 9.995e-02
Zn 6.540e-08 6.540e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.998e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.579e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.647e-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 mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00
OH- 2.332e-08 1.776e-08 -7.632 -7.751 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.31
N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
N(3) 5.489e-13
NO2- 5.489e-13 4.136e-13 -12.261 -12.383 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.995e-02
Na+ 9.995e-02 7.823e-02 -1.000 -1.107 -0.106 -0.96
O(0) 7.448e-07
O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40
Zn 6.540e-08
Zn+2 6.533e-08 2.617e-08 -7.185 -7.582 -0.397 -23.18
ZnOH+ 6.508e-11 5.084e-11 -10.187 -10.294 -0.107 (0)
Zn(OH)2 1.011e-12 1.035e-12 -11.995 -11.985 0.010 (0)
Zn(OH)3- 7.422e-18 5.798e-18 -17.129 -17.237 -0.107 (0)
Zn(OH)4-2 4.372e-24 1.629e-24 -23.359 -23.788 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.88 -42.98 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.64 -6.82 -3.18 N2
NH3(g) -58.66 -56.86 1.80 NH3
O2(g) -3.53 -6.42 -2.89 O2
Zn(OH)2(e) -6.59 4.91 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 3.897e-05
------------------------------Surface composition------------------------------
Hfo
3.722e-05 Surface charge, eq
6.651e-02 sigma, C/m**2
6.921e-02 psi, V
-2.694e+00 -F*psi/RT
6.761e-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 3.545e-06 0.709 3.545e-06 -5.450
Hfo_sOH2+ 1.147e-06 0.229 1.147e-06 -5.940
Hfo_sO- 2.509e-07 0.050 2.509e-07 -6.600
Hfo_sOZn+ 5.668e-08 0.011 5.668e-08 -7.247
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.434e-04 0.717 1.434e-04 -3.843
Hfo_wOH2+ 4.642e-05 0.232 4.642e-05 -4.333
Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.993
Hfo_wOZn+ 2.401e-09 0.000 2.401e-09 -8.620
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.996e-02 9.996e-02
Zn 4.092e-08 4.092e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.998e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.416e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.722e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 13
Total H = 1.110124e+02
Total O = 5.580618e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 0.00
OH- 4.147e-08 3.158e-08 -7.382 -7.501 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.31
N(0) 2.144e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29
N(3) 6.470e-13
NO2- 6.470e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.996e-02
Na+ 9.996e-02 7.824e-02 -1.000 -1.107 -0.106 -0.96
O(0) 5.360e-07
O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40
Zn 4.092e-08
Zn+2 4.085e-08 1.636e-08 -7.389 -7.786 -0.397 -23.18
ZnOH+ 7.236e-11 5.653e-11 -10.141 -10.248 -0.107 (0)
Zn(OH)2 1.999e-12 2.045e-12 -11.699 -11.689 0.010 (0)
Zn(OH)3- 2.609e-17 2.038e-17 -16.583 -16.691 -0.107 (0)
Zn(OH)4-2 2.734e-23 1.018e-23 -22.563 -22.992 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.81 -42.91 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.78 -6.96 -3.18 N2
NH3(g) -58.62 -56.83 1.80 NH3
O2(g) -3.67 -6.56 -2.89 O2
Zn(OH)2(e) -6.29 5.21 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 3.056e-05
------------------------------Surface composition------------------------------
Hfo
2.912e-05 Surface charge, eq
5.203e-02 sigma, C/m**2
5.854e-02 psi, V
-2.279e+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 3.623e-06 0.725 3.623e-06 -5.441
Hfo_sOH2+ 9.988e-07 0.200 9.988e-07 -6.001
Hfo_sO- 3.012e-07 0.060 3.012e-07 -6.521
Hfo_sOZn+ 7.662e-08 0.015 7.662e-08 -7.116
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.472e-04 0.736 1.472e-04 -3.832
Hfo_wOH2+ 4.057e-05 0.203 4.057e-05 -4.392
Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.912
Hfo_wOZn+ 3.259e-09 0.000 3.259e-09 -8.487
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.997e-02 9.997e-02
Zn 2.012e-08 2.012e-08
----------------------------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) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.416e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.912e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580619e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00
OH- 7.375e-08 5.617e-08 -7.132 -7.251 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.31
N(0) 1.543e-07
N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29
N(3) 7.627e-13
NO2- 7.627e-13 5.746e-13 -12.118 -12.241 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.997e-02
Na+ 9.997e-02 7.824e-02 -1.000 -1.107 -0.106 -0.96
O(0) 3.858e-07
O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40
Zn 2.012e-08
Zn+2 2.006e-08 8.033e-09 -7.698 -8.095 -0.397 -23.18
ZnOH+ 6.319e-11 4.936e-11 -10.199 -10.307 -0.107 (0)
Zn(OH)2 3.104e-12 3.176e-12 -11.508 -11.498 0.010 (0)
Zn(OH)3- 7.205e-17 5.629e-17 -16.142 -16.250 -0.107 (0)
Zn(OH)4-2 1.342e-22 5.000e-23 -21.872 -22.301 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.74 -42.84 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.93 -7.10 -3.18 N2
NH3(g) -58.59 -56.79 1.80 NH3
O2(g) -3.81 -6.70 -2.89 O2
Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2
------------------
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 2.324e-05
------------------------------Surface composition------------------------------
Hfo
2.201e-05 Surface charge, eq
3.934e-02 sigma, C/m**2
4.745e-02 psi, V
-1.847e+00 -F*psi/RT
1.577e-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 3.680e-06 0.736 3.680e-06 -5.434
Hfo_sOH2+ 8.787e-07 0.176 8.787e-07 -6.056
Hfo_sO- 3.531e-07 0.071 3.531e-07 -6.452
Hfo_sOZn+ 8.793e-08 0.018 8.793e-08 -7.056
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.498e-04 0.749 1.498e-04 -3.824
Hfo_wOH2+ 3.577e-05 0.179 3.577e-05 -4.446
Hfo_wO- 1.438e-05 0.072 1.438e-05 -4.842
Hfo_wOZn+ 3.749e-09 0.000 3.749e-09 -8.426
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.998e-02 9.998e-02
Zn 8.325e-09 8.325e-09
----------------------------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) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.004e-08
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.201e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580619e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.311e-07 9.988e-08 -6.882 -7.001 -0.118 -3.65
H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.31
N(0) 1.111e-07
N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29
N(3) 8.991e-13
NO2- 8.991e-13 6.774e-13 -12.046 -12.169 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.998e-02
Na+ 9.998e-02 7.825e-02 -1.000 -1.107 -0.106 -0.96
O(0) 2.776e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40
Zn 8.325e-09
Zn+2 8.274e-09 3.314e-09 -8.082 -8.480 -0.397 -23.18
ZnOH+ 4.635e-11 3.621e-11 -10.334 -10.441 -0.107 (0)
Zn(OH)2 4.049e-12 4.143e-12 -11.393 -11.383 0.010 (0)
Zn(OH)3- 1.671e-16 1.306e-16 -15.777 -15.884 -0.107 (0)
Zn(OH)4-2 5.537e-22 2.062e-22 -21.257 -21.686 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.67 -42.77 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.07 -7.25 -3.18 N2
NH3(g) -58.55 -56.76 1.80 NH3
O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -5.98 5.52 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 1.678e-05
------------------------------Surface composition------------------------------
Hfo
1.575e-05 Surface charge, eq
2.814e-02 sigma, C/m**2
3.597e-02 psi, V
-1.400e+00 -F*psi/RT
2.466e-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+ 7.809e-07 0.156 7.809e-07 -6.107
Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.391
Hfo_sOZn+ 9.289e-08 0.019 9.289e-08 -7.032
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+ 3.964e-09 0.000 3.964e-09 -8.402
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.998e-02 9.998e-02
Zn 3.146e-09 3.146e-09
----------------------------Description of solution----------------------------
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10332
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 9.999e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.651e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.575e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580620e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.332e-07 1.776e-07 -6.632 -6.751 -0.118 -3.65
H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.31
N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
N(3) 1.060e-12
NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.998e-02
Na+ 9.998e-02 7.825e-02 -1.000 -1.107 -0.106 -0.96
O(0) 1.998e-07
O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 3.146e-09
Zn+2 3.110e-09 1.246e-09 -8.507 -8.905 -0.397 -23.18
ZnOH+ 3.098e-11 2.421e-11 -10.509 -10.616 -0.107 (0)
Zn(OH)2 4.813e-12 4.925e-12 -11.318 -11.308 0.010 (0)
Zn(OH)3- 3.533e-16 2.760e-16 -15.452 -15.559 -0.107 (0)
Zn(OH)4-2 2.082e-21 7.753e-22 -20.682 -21.111 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.60 -42.70 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.21 -7.39 -3.18 N2
NH3(g) -58.52 -56.72 1.80 NH3
O2(g) -4.10 -6.99 -2.89 O2
Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2
------------------
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 1.093e-05
------------------------------Surface composition------------------------------
Hfo
1.013e-05 Surface charge, eq
1.811e-02 sigma, C/m**2
2.418e-02 psi, V
-9.410e-01 -F*psi/RT
3.902e-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+ 6.997e-07 0.140 6.997e-07 -6.155
Hfo_sO- 4.595e-07 0.092 4.595e-07 -6.338
Hfo_sOZn+ 9.481e-08 0.019 9.481e-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+ 4.048e-09 0.000 4.048e-09 -8.393
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.999e-02 9.999e-02
Zn 1.146e-09 1.146e-09
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10332
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.764e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.013e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580621e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.147e-07 3.158e-07 -6.382 -6.501 -0.118 -3.65
H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.31
N(0) 5.752e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29
N(3) 1.249e-12
NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.999e-02
Na+ 9.999e-02 7.826e-02 -1.000 -1.106 -0.106 -0.96
O(0) 1.438e-07
O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40
Zn 1.146e-09
Zn+2 1.120e-09 4.487e-10 -8.951 -9.348 -0.397 -23.18
ZnOH+ 1.985e-11 1.550e-11 -10.702 -10.810 -0.107 (0)
Zn(OH)2 5.483e-12 5.610e-12 -11.261 -11.251 0.010 (0)
Zn(OH)3- 7.157e-16 5.591e-16 -15.145 -15.252 -0.107 (0)
Zn(OH)4-2 7.498e-21 2.793e-21 -20.125 -20.554 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.52 -42.62 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.36 -7.53 -3.18 N2
NH3(g) -58.48 -56.69 1.80 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2
------------------
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 5.402e-06
------------------------------Surface composition------------------------------
Hfo
4.962e-06 Surface charge, eq
8.867e-03 sigma, C/m**2
1.217e-02 psi, V
-4.736e-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+ 9.551e-08 0.019 9.551e-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+ 4.078e-09 0.000 4.078e-09 -8.390
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 1.000e-01 1.000e-01
Zn 4.148e-10 4.148e-10
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.160e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.962e-06
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580621e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.375e-07 5.617e-07 -6.132 -6.251 -0.118 -3.65
H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.31
N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
N(3) 1.473e-12
NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 1.000e-01
Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -0.96
O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
Zn 4.148e-10
Zn+2 3.962e-10 1.587e-10 -9.402 -9.800 -0.397 -23.18
ZnOH+ 1.248e-11 9.750e-12 -10.904 -11.011 -0.107 (0)
Zn(OH)2 6.131e-12 6.274e-12 -11.212 -11.202 0.010 (0)
Zn(OH)3- 1.423e-15 1.112e-15 -14.847 -14.954 -0.107 (0)
Zn(OH)4-2 2.652e-20 9.876e-21 -19.576 -20.005 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.45 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2
------------------
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 -1.381e-07
------------------------------Surface composition------------------------------
Hfo
1.787e-08 Surface charge, eq
3.194e-05 sigma, C/m**2
4.423e-05 psi, V
-1.722e-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+ 9.576e-08 0.019 9.576e-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 1.538e-10 1.538e-10
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10333
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.299e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.787e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.311e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.31
N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 1.000e-01
Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -0.96
O(0) 7.448e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40
Zn 1.538e-10
Zn+2 1.392e-10 5.574e-11 -9.856 -10.254 -0.397 -23.18
ZnOH+ 7.797e-12 6.091e-12 -11.108 -11.215 -0.107 (0)
Zn(OH)2 6.811e-12 6.970e-12 -11.167 -11.157 0.010 (0)
Zn(OH)3- 2.812e-15 2.197e-15 -14.551 -14.658 -0.107 (0)
Zn(OH)4-2 9.316e-20 3.470e-20 -19.031 -19.460 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.38 -42.48 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.64 -7.82 -3.18 N2
NH3(g) -58.41 -56.61 1.80 NH3
O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2
------------------
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 1.406e-04
------------------------------Surface composition------------------------------
Hfo
1.124e-04 Surface charge, eq
2.008e-01 sigma, C/m**2
1.228e-01 psi, V
-4.780e+00 -F*psi/RT
8.397e-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+ 2.602e-06 0.520 2.602e-06 -5.585
Hfo_sOH 2.047e-06 0.409 2.047e-06 -5.689
Hfo_sOZn+ 3.136e-07 0.063 3.136e-07 -6.504
Hfo_sO- 3.690e-08 0.007 3.691e-08 -7.433
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.110e-04 0.555 1.110e-04 -3.955
Hfo_wOH 8.737e-05 0.437 8.737e-05 -4.059
Hfo_wO- 1.575e-06 0.008 1.575e-06 -5.803
Hfo_wOZn+ 1.401e-08 0.000 1.401e-08 -7.853
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.967e-02 9.967e-02
Zn 9.967e-05 9.967e-05
----------------------------Description of solution----------------------------
pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10329
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
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 mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00
OH- 1.312e-09 9.988e-10 -8.882 -9.001 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.22
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.31
N(0) 1.543e-06
N2 7.716e-07 7.895e-07 -6.113 -6.103 0.010 29.29
N(3) 2.412e-13
NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.967e-02
Na+ 9.967e-02 7.801e-02 -1.001 -1.108 -0.106 -0.96
O(0) 3.857e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40
Zn 9.967e-05
Zn+2 9.967e-05 3.991e-05 -4.001 -4.399 -0.397 -23.18
ZnOH+ 5.583e-09 4.361e-09 -8.253 -8.360 -0.107 (0)
Zn(OH)2 4.877e-12 4.990e-12 -11.312 -11.302 0.010 (0)
Zn(OH)3- 2.013e-18 1.573e-18 -17.696 -17.803 -0.107 (0)
Zn(OH)4-2 6.670e-26 2.484e-26 -25.176 -25.605 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.24 -43.34 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -2.93 -6.10 -3.18 N2
NH3(g) -58.84 -57.04 1.80 NH3
O2(g) -2.81 -5.70 -2.89 O2
Zn(OH)2(e) -5.90 5.60 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 1.184e-04
------------------------------Surface composition------------------------------
Hfo
9.690e-05 Surface charge, eq
1.732e-01 sigma, C/m**2
1.153e-01 psi, V
-4.490e+00 -F*psi/RT
1.123e-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 2.135e-06 0.427 2.135e-06 -5.671
Hfo_sOH2+ 2.040e-06 0.408 2.040e-06 -5.690
Hfo_sOZn+ 7.737e-07 0.155 7.737e-07 -6.111
Hfo_sO- 5.119e-08 0.010 5.119e-08 -7.291
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+ 9.652e-05 0.483 9.652e-05 -4.015
Hfo_wO- 2.422e-06 0.012 2.422e-06 -5.616
Hfo_wOZn+ 3.833e-08 0.000 3.833e-08 -7.416
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.970e-02 9.970e-02
Zn 9.919e-05 9.919e-05
----------------------------Description of solution----------------------------
pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10329
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -6.801e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.690e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 21
Total H = 1.110122e+02
Total O = 5.580611e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00
OH- 2.332e-09 1.776e-09 -8.632 -8.751 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.22
NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.31
N(0) 1.111e-06
N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010 29.29
N(3) 2.843e-13
NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.970e-02
Na+ 9.970e-02 7.802e-02 -1.001 -1.108 -0.106 -0.96
O(0) 2.776e-06
O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40
Zn 9.919e-05
Zn+2 9.918e-05 3.971e-05 -4.004 -4.401 -0.397 -23.18
ZnOH+ 9.879e-09 7.717e-09 -8.005 -8.113 -0.107 (0)
Zn(OH)2 1.534e-11 1.570e-11 -10.814 -10.804 0.010 (0)
Zn(OH)3- 1.127e-17 8.800e-18 -16.948 -17.056 -0.107 (0)
Zn(OH)4-2 6.638e-25 2.472e-25 -24.178 -24.607 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.17 -43.27 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.07 -6.25 -3.18 N2
NH3(g) -58.80 -57.01 1.80 NH3
O2(g) -2.96 -5.85 -2.89 O2
Zn(OH)2(e) -5.40 6.10 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 9.894e-05
------------------------------Surface composition------------------------------
Hfo
8.261e-05 Surface charge, eq
1.476e-01 sigma, C/m**2
1.074e-01 psi, V
-4.179e+00 -F*psi/RT
1.532e-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 1.897e-06 0.379 1.897e-06 -5.722
Hfo_sOZn+ 1.652e-06 0.330 1.652e-06 -5.782
Hfo_sOH2+ 1.391e-06 0.278 1.391e-06 -5.857
Hfo_sO- 5.928e-08 0.012 5.928e-08 -7.227
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.133e-04 0.566 1.133e-04 -3.946
Hfo_wOH2+ 8.306e-05 0.415 8.306e-05 -4.081
Hfo_wO- 3.540e-06 0.018 3.540e-06 -5.451
Hfo_wOZn+ 1.033e-07 0.001 1.033e-07 -6.986
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.972e-02 9.972e-02
Zn 9.824e-05 9.824e-05
----------------------------Description of solution----------------------------
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10328
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
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) = -8.261e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 22
Total H = 1.110123e+02
Total O = 5.580613e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00
OH- 4.147e-09 3.158e-09 -8.382 -8.501 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.31
N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
N(3) 3.351e-13
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.972e-02
Na+ 9.972e-02 7.804e-02 -1.001 -1.108 -0.106 -0.96
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
Zn 9.824e-05
Zn+2 9.823e-05 3.933e-05 -4.008 -4.405 -0.397 -23.18
ZnOH+ 1.740e-08 1.359e-08 -7.759 -7.867 -0.107 (0)
Zn(OH)2 4.806e-11 4.918e-11 -10.318 -10.308 0.010 (0)
Zn(OH)3- 6.274e-17 4.901e-17 -16.202 -16.310 -0.107 (0)
Zn(OH)4-2 6.574e-24 2.448e-24 -23.182 -23.611 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.10 -43.20 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.21 -6.39 -3.18 N2
NH3(g) -58.77 -56.97 1.80 NH3
O2(g) -3.10 -5.99 -2.89 O2
Zn(OH)2(e) -4.91 6.59 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 8.142e-05
------------------------------Surface composition------------------------------
Hfo
6.972e-05 Surface charge, eq
1.246e-01 sigma, C/m**2
9.895e-02 psi, V
-3.851e+00 -F*psi/RT
2.125e-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+ 2.839e-06 0.568 2.839e-06 -5.547
Hfo_sOH 1.340e-06 0.268 1.340e-06 -5.873
Hfo_sOH2+ 7.666e-07 0.153 7.666e-07 -6.115
Hfo_sO- 5.370e-08 0.011 5.370e-08 -7.270
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.239e-04 0.620 1.239e-04 -3.907
Hfo_wOH2+ 7.086e-05 0.354 7.086e-05 -4.150
Hfo_wO- 4.963e-06 0.025 4.963e-06 -5.304
Hfo_wOZn+ 2.748e-07 0.001 2.748e-07 -6.561
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.973e-02 9.973e-02
Zn 9.689e-05 9.689e-05
----------------------------Description of solution----------------------------
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10329
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.116e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.972e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 22
Total H = 1.110123e+02
Total O = 5.580615e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00
OH- 7.375e-09 5.617e-09 -8.132 -8.251 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.31
N(0) 5.751e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
N(3) 3.950e-13
NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.973e-02
Na+ 9.973e-02 7.805e-02 -1.001 -1.108 -0.106 -0.96
O(0) 1.438e-06
O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40
Zn 9.689e-05
Zn+2 9.686e-05 3.878e-05 -4.014 -4.411 -0.398 -23.18
ZnOH+ 3.051e-08 2.383e-08 -7.516 -7.623 -0.107 (0)
Zn(OH)2 1.498e-10 1.533e-10 -9.824 -9.814 0.010 (0)
Zn(OH)3- 3.479e-16 2.718e-16 -15.459 -15.566 -0.107 (0)
Zn(OH)4-2 6.482e-23 2.414e-23 -22.188 -22.617 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -40.02 -43.12 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.36 -6.53 -3.18 N2
NH3(g) -58.73 -56.94 1.80 NH3
O2(g) -3.24 -6.13 -2.89 O2
Zn(OH)2(e) -4.41 7.09 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 6.581e-05
------------------------------Surface composition------------------------------
Hfo
5.823e-05 Surface charge, eq
1.041e-01 sigma, C/m**2
9.015e-02 psi, V
-3.509e+00 -F*psi/RT
2.992e-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+ 3.882e-06 0.776 3.882e-06 -5.411
Hfo_sOH 7.435e-07 0.149 7.435e-07 -6.129
Hfo_sOH2+ 3.368e-07 0.067 3.368e-07 -6.473
Hfo_sO- 3.761e-08 0.008 3.761e-08 -7.425
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+ 6.003e-05 0.300 6.003e-05 -4.222
Hfo_wO- 6.704e-06 0.034 6.704e-06 -5.174
Hfo_wOZn+ 7.247e-07 0.004 7.247e-07 -6.140
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.975e-02 9.975e-02
Zn 9.539e-05 9.539e-05
----------------------------Description of solution----------------------------
pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10329
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.144e-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 mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00
OH- 1.312e-08 9.988e-09 -7.882 -8.001 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.31
N(0) 4.139e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
N(3) 4.657e-13
NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.975e-02
Na+ 9.975e-02 7.806e-02 -1.001 -1.108 -0.106 -0.96
O(0) 1.035e-06
O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40
Zn 9.539e-05
Zn+2 9.534e-05 3.817e-05 -4.021 -4.418 -0.398 -23.18
ZnOH+ 5.340e-08 4.171e-08 -7.272 -7.380 -0.107 (0)
Zn(OH)2 4.664e-10 4.773e-10 -9.331 -9.321 0.010 (0)
Zn(OH)3- 1.926e-15 1.504e-15 -14.715 -14.823 -0.107 (0)
Zn(OH)4-2 6.381e-22 2.376e-22 -21.195 -21.624 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.95 -43.05 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.50 -6.67 -3.18 N2
NH3(g) -58.70 -56.90 1.80 NH3
O2(g) -3.38 -6.28 -2.89 O2
Zn(OH)2(e) -3.92 7.58 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 5.145e-05
------------------------------Surface composition------------------------------
Hfo
4.815e-05 Surface charge, eq
8.603e-02 sigma, C/m**2
8.106e-02 psi, V
-3.155e+00 -F*psi/RT
4.264e-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+ 4.505e-06 0.901 4.505e-06 -5.346
Hfo_sOH 3.472e-07 0.069 3.472e-07 -6.459
Hfo_sOH2+ 1.260e-07 0.025 1.260e-07 -6.900
Hfo_sO- 2.191e-08 0.004 2.191e-08 -7.659
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+ 5.042e-05 0.252 5.042e-05 -4.297
Hfo_wO- 8.769e-06 0.044 8.769e-06 -5.057
Hfo_wOZn+ 1.888e-06 0.009 1.888e-06 -5.724
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.976e-02 9.976e-02
Zn 9.361e-05 9.361e-05
----------------------------Description of solution----------------------------
pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10329
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -5.620e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.815e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.110124e+02
Total O = 5.580618e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00
OH- 2.332e-08 1.776e-08 -7.632 -7.751 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.31
N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
N(3) 5.489e-13
NO2- 5.489e-13 4.135e-13 -12.260 -12.383 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.976e-02
Na+ 9.976e-02 7.807e-02 -1.001 -1.107 -0.106 -0.96
O(0) 7.447e-07
O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40
Zn 9.361e-05
Zn+2 9.351e-05 3.744e-05 -4.029 -4.427 -0.398 -23.18
ZnOH+ 9.314e-08 7.276e-08 -7.031 -7.138 -0.107 (0)
Zn(OH)2 1.447e-09 1.480e-09 -8.840 -8.830 0.010 (0)
Zn(OH)3- 1.062e-14 8.297e-15 -13.974 -14.081 -0.107 (0)
Zn(OH)4-2 6.258e-21 2.330e-21 -20.204 -20.633 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.88 -42.98 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.64 -6.82 -3.18 N2
NH3(g) -58.66 -56.86 1.80 NH3
O2(g) -3.53 -6.42 -2.89 O2
Zn(OH)2(e) -3.43 8.07 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 3.621e-05
------------------------------Surface composition------------------------------
Hfo
3.964e-05 Surface charge, eq
7.083e-02 sigma, C/m**2
7.204e-02 psi, V
-2.804e+00 -F*psi/RT
6.057e-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+ 4.793e-06 0.959 4.793e-06 -5.319
Hfo_sOH 1.514e-07 0.030 1.514e-07 -6.820
Hfo_sOH2+ 4.389e-08 0.009 4.389e-08 -7.358
Hfo_sO- 1.196e-08 0.002 1.196e-08 -7.922
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.426e-04 0.713 1.426e-04 -3.846
Hfo_wOH2+ 4.136e-05 0.207 4.136e-05 -4.383
Hfo_wO- 1.127e-05 0.056 1.127e-05 -4.948
Hfo_wOZn+ 4.729e-06 0.024 4.729e-06 -5.325
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.978e-02 9.978e-02
Zn 9.048e-05 9.048e-05
----------------------------Description of solution----------------------------
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10329
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.729e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.964e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.110124e+02
Total O = 5.580620e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.832e-07 3.162e-07 -6.417 -6.500 -0.083 0.00
OH- 4.148e-08 3.158e-08 -7.382 -7.501 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.31
N(0) 2.145e-07
N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 29.29
N(3) 6.471e-13
NO2- 6.471e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.978e-02
Na+ 9.978e-02 7.809e-02 -1.001 -1.107 -0.106 -0.96
O(0) 5.359e-07
O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40
Zn 9.048e-05
Zn+2 9.031e-05 3.616e-05 -4.044 -4.442 -0.398 -23.18
ZnOH+ 1.600e-07 1.250e-07 -6.796 -6.903 -0.107 (0)
Zn(OH)2 4.418e-09 4.521e-09 -8.355 -8.345 0.010 (0)
Zn(OH)3- 5.768e-14 4.506e-14 -13.239 -13.346 -0.107 (0)
Zn(OH)4-2 6.044e-20 2.251e-20 -19.219 -19.648 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.81 -42.91 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.78 -6.96 -3.18 N2
NH3(g) -58.62 -56.83 1.80 NH3
O2(g) -3.67 -6.56 -2.89 O2
Zn(OH)2(e) -2.94 8.56 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 1.692e-05
------------------------------Surface composition------------------------------
Hfo
3.301e-05 Surface charge, eq
5.899e-02 sigma, C/m**2
6.389e-02 psi, V
-2.487e+00 -F*psi/RT
8.317e-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+ 4.910e-06 0.982 4.910e-06 -5.309
Hfo_sOH 6.823e-08 0.014 6.823e-08 -7.166
Hfo_sOH2+ 1.527e-08 0.003 1.527e-08 -7.816
Hfo_sO- 6.982e-09 0.001 6.982e-09 -8.156
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.427e-04 0.713 1.427e-04 -3.846
Hfo_wOH2+ 3.195e-05 0.160 3.195e-05 -4.496
Hfo_wO- 1.460e-05 0.073 1.460e-05 -4.836
Hfo_wOZn+ 1.075e-05 0.054 1.075e-05 -4.969
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.980e-02 9.980e-02
Zn 8.434e-05 8.434e-05
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = 13.094 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10330
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.491e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.301e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.110124e+02
Total O = 5.580622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00
OH- 7.375e-08 5.617e-08 -7.132 -7.251 -0.118 -3.65
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.31
N(0) 1.546e-07
N2 7.728e-08 7.909e-08 -7.112 -7.102 0.010 29.29
N(3) 7.630e-13
NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.980e-02
Na+ 9.980e-02 7.810e-02 -1.001 -1.107 -0.106 -0.96
O(0) 3.855e-07
O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40
Zn 8.434e-05
Zn+2 8.406e-05 3.366e-05 -4.075 -4.473 -0.398 -23.18
ZnOH+ 2.648e-07 2.068e-07 -6.577 -6.684 -0.107 (0)
Zn(OH)2 1.301e-08 1.331e-08 -7.886 -7.876 0.010 (0)
Zn(OH)3- 3.019e-13 2.359e-13 -12.520 -12.627 -0.107 (0)
Zn(OH)4-2 5.626e-19 2.095e-19 -18.250 -18.679 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.74 -42.84 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.93 -7.10 -3.18 N2
NH3(g) -58.59 -56.79 1.80 NH3
O2(g) -3.81 -6.71 -2.89 O2
Zn(OH)2(e) -2.48 9.02 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 -8.180e-06
------------------------------Surface composition------------------------------
Hfo
2.840e-05 Surface charge, eq
5.075e-02 sigma, C/m**2
5.750e-02 psi, V
-2.238e+00 -F*psi/RT
1.067e-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+ 4.955e-06 0.991 4.955e-06 -5.305
Hfo_sOH 3.438e-08 0.007 3.438e-08 -7.464
Hfo_sOH2+ 5.550e-09 0.001 5.550e-09 -8.256
Hfo_sO- 4.878e-09 0.001 4.878e-09 -8.312
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.375e-04 0.688 1.375e-04 -3.862
Hfo_wOH2+ 2.220e-05 0.111 2.220e-05 -4.654
Hfo_wOZn+ 2.076e-05 0.104 2.076e-05 -4.683
Hfo_wO- 1.951e-05 0.098 1.951e-05 -4.710
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.982e-02 9.982e-02
Zn 7.429e-05 7.429e-05
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10330
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.001e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.958e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.840e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Total H = 1.110125e+02
Total O = 5.580624e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.312e-07 9.988e-08 -6.882 -7.001 -0.118 -3.65
H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.31
N(0) 1.110e-07
N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29
N(3) 8.991e-13
NO2- 8.991e-13 6.773e-13 -12.046 -12.169 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.982e-02
Na+ 9.982e-02 7.812e-02 -1.001 -1.107 -0.106 -0.96
O(0) 2.776e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40
Zn 7.429e-05
Zn+2 7.384e-05 2.956e-05 -4.132 -4.529 -0.398 -23.18
ZnOH+ 4.136e-07 3.231e-07 -6.383 -6.491 -0.107 (0)
Zn(OH)2 3.613e-08 3.697e-08 -7.442 -7.432 0.010 (0)
Zn(OH)3- 1.491e-12 1.165e-12 -11.826 -11.934 -0.107 (0)
Zn(OH)4-2 4.942e-18 1.840e-18 -17.306 -17.735 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.67 -42.77 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.07 -7.25 -3.18 N2
NH3(g) -58.55 -56.76 1.80 NH3
O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -2.03 9.47 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 -3.701e-05
------------------------------Surface composition------------------------------
Hfo
2.539e-05 Surface charge, eq
4.536e-02 sigma, C/m**2
5.294e-02 psi, V
-2.060e+00 -F*psi/RT
1.274e-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+ 4.974e-06 0.995 4.974e-06 -5.303
Hfo_sOH 1.969e-08 0.004 1.969e-08 -7.706
Hfo_sO- 4.160e-09 0.001 4.160e-09 -8.381
Hfo_sOH2+ 2.135e-09 0.000 2.135e-09 -8.671
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.262e-04 0.631 1.262e-04 -3.899
Hfo_wOZn+ 3.340e-05 0.167 3.340e-05 -4.476
Hfo_wO- 2.667e-05 0.133 2.667e-05 -4.574
Hfo_wOH2+ 1.369e-05 0.068 1.369e-05 -4.864
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.985e-02 9.985e-02
Zn 6.163e-05 6.163e-05
----------------------------Description of solution----------------------------
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10331
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.605e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.539e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 25
Total H = 1.110125e+02
Total O = 5.580627e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.332e-07 1.776e-07 -6.632 -6.751 -0.118 -3.65
H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.31
N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
N(3) 1.060e-12
NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.985e-02
Na+ 9.985e-02 7.814e-02 -1.001 -1.107 -0.106 -0.96
O(0) 1.998e-07
O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 6.163e-05
Zn+2 6.093e-05 2.440e-05 -4.215 -4.613 -0.397 -23.18
ZnOH+ 6.069e-07 4.741e-07 -6.217 -6.324 -0.107 (0)
Zn(OH)2 9.427e-08 9.647e-08 -7.026 -7.016 0.010 (0)
Zn(OH)3- 6.921e-12 5.406e-12 -11.160 -11.267 -0.107 (0)
Zn(OH)4-2 4.078e-17 1.519e-17 -16.390 -16.819 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.60 -42.70 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.21 -7.39 -3.18 N2
NH3(g) -58.52 -56.72 1.80 NH3
O2(g) -4.10 -6.99 -2.89 O2
Zn(OH)2(e) -1.62 9.88 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 -6.601e-05
------------------------------Surface composition------------------------------
Hfo
2.316e-05 Surface charge, eq
4.138e-02 sigma, C/m**2
4.935e-02 psi, V
-1.921e+00 -F*psi/RT
1.465e-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+ 4.983e-06 0.997 4.983e-06 -5.303
Hfo_sOH 1.236e-08 0.002 1.236e-08 -7.908
Hfo_sO- 4.040e-09 0.001 4.040e-09 -8.394
Hfo_sOH2+ 8.667e-10 0.000 8.667e-10 -9.062
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 1.100e-04 0.550 1.100e-04 -3.959
Hfo_wOZn+ 4.640e-05 0.232 4.640e-05 -4.333
Hfo_wO- 3.593e-05 0.180 3.593e-05 -4.445
Hfo_wOH2+ 7.708e-06 0.039 7.708e-06 -5.113
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.988e-02 9.988e-02
Zn 4.862e-05 4.862e-05
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10331
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.684e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.316e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Total H = 1.110126e+02
Total O = 5.580630e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.147e-07 3.158e-07 -6.382 -6.501 -0.118 -3.65
H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.31
N(0) 5.760e-08
N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29
N(3) 1.250e-12
NO2- 1.250e-12 9.415e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.988e-02
Na+ 9.988e-02 7.817e-02 -1.001 -1.107 -0.106 -0.96
O(0) 1.437e-07
O2 7.185e-08 7.353e-08 -7.144 -7.134 0.010 30.40
Zn 4.862e-05
Zn+2 4.754e-05 1.904e-05 -4.323 -4.720 -0.397 -23.18
ZnOH+ 8.421e-07 6.578e-07 -6.075 -6.182 -0.107 (0)
Zn(OH)2 2.326e-07 2.380e-07 -6.633 -6.623 0.010 (0)
Zn(OH)3- 3.037e-11 2.372e-11 -10.518 -10.625 -0.107 (0)
Zn(OH)4-2 3.182e-16 1.185e-16 -15.497 -15.926 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.52 -42.62 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.35 -7.53 -3.18 N2
NH3(g) -58.48 -56.68 1.80 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -1.22 10.28 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 -9.297e-05
------------------------------Surface composition------------------------------
Hfo
2.106e-05 Surface charge, eq
3.764e-02 sigma, C/m**2
4.581e-02 psi, V
-1.783e+00 -F*psi/RT
1.681e-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 8.199e-09 0.002 8.199e-09 -8.086
Hfo_sO- 4.151e-09 0.001 4.151e-09 -8.382
Hfo_sOH2+ 3.710e-10 0.000 3.710e-10 -9.431
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 9.139e-05 0.457 9.139e-05 -4.039
Hfo_wOZn+ 5.821e-05 0.291 5.821e-05 -4.235
Hfo_wO- 4.627e-05 0.231 4.627e-05 -4.335
Hfo_wOH2+ 4.135e-06 0.021 4.135e-06 -5.383
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.991e-02 9.991e-02
Zn 3.680e-05 3.680e-05
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10331
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.911e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.106e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24
Total H = 1.110126e+02
Total O = 5.580632e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.375e-07 5.617e-07 -6.132 -6.251 -0.118 -3.65
H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.31
N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
N(3) 1.473e-12
NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.991e-02
Na+ 9.991e-02 7.819e-02 -1.000 -1.107 -0.106 -0.96
O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
Zn 3.680e-05
Zn+2 3.515e-05 1.408e-05 -4.454 -4.852 -0.397 -23.18
ZnOH+ 1.107e-06 8.650e-07 -5.956 -6.063 -0.107 (0)
Zn(OH)2 5.439e-07 5.566e-07 -6.264 -6.254 0.010 (0)
Zn(OH)3- 1.263e-10 9.864e-11 -9.899 -10.006 -0.107 (0)
Zn(OH)4-2 2.353e-15 8.761e-16 -14.628 -15.057 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.45 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -0.85 10.65 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 -1.170e-04
------------------------------Surface composition------------------------------
Hfo
1.877e-05 Surface charge, eq
3.353e-02 sigma, C/m**2
4.171e-02 psi, V
-1.623e+00 -F*psi/RT
1.972e-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 5.648e-09 0.001 5.648e-09 -8.248
Hfo_sO- 4.334e-09 0.001 4.334e-09 -8.363
Hfo_sOH2+ 1.686e-10 0.000 1.686e-10 -9.773
Hfo_w
2.000e-04 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 7.346e-05 0.367 7.346e-05 -4.134
Hfo_wOZn+ 6.797e-05 0.340 6.797e-05 -4.168
Hfo_wO- 5.638e-05 0.282 5.638e-05 -4.249
Hfo_wOH2+ 2.193e-06 0.011 2.193e-06 -5.659
-----------------------------Solution composition------------------------------
Elements Molality Moles
N 1.000e-01 1.000e-01
Na 9.993e-02 9.993e-02
Zn 2.704e-05 2.704e-05
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10332
Density (g/cm3) = 1.00264
Volume (L) = 1.00584
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.067e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.877e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24
Total H = 1.110127e+02
Total O = 5.580635e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.311e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65
H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.22
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.31
N(0) 2.980e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72
Na 9.993e-02
Na+ 9.993e-02 7.821e-02 -1.000 -1.107 -0.106 -0.96
O(0) 7.447e-08
O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40
Zn 2.704e-05
Zn+2 2.447e-05 9.801e-06 -4.611 -5.009 -0.397 -23.18
ZnOH+ 1.371e-06 1.071e-06 -5.863 -5.970 -0.107 (0)
Zn(OH)2 1.198e-06 1.225e-06 -5.922 -5.912 0.010 (0)
Zn(OH)3- 4.944e-10 3.862e-10 -9.306 -9.413 -0.107 (0)
Zn(OH)4-2 1.638e-14 6.100e-15 -13.786 -14.215 -0.429 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.38 -42.48 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.64 -7.82 -3.18 N2
NH3(g) -58.41 -56.61 1.80 NH3
O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -0.51 10.99 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 after 0.06 Seconds.
------------------------------
Reference in New Issue View Git Blame Copy Permalink