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output for version 4267.

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git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2010-04-19 23:39:34 +00:00
parent d4c7e440ab
commit c4ba8b0946
17 changed files with 1085 additions and 1085 deletions
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30
ex10.out
View File

@ -127,7 +127,7 @@ Initial solution 1.
Total alkalinity (eq/kg) = 7.864e-03 Total alkalinity (eq/kg) = 7.864e-03
Total CO2 (mol/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 7.068e-17 Electrical balance (eq) = 1.005e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110200e+02 Total H = 1.110200e+02
@ -185,7 +185,7 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03 Aragonite -0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03
CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -198,7 +198,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.063 Charge balance pH = 6.063 Charge balance
pe = -0.553 Adjusted to redox equilibrium pe = 11.818 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1695 Specific Conductance (uS/cm, 25 oC) = 1695
Density (g/cm3) = 0.99842 Density (g/cm3) = 0.99842
Activity of water = 0.999 Activity of water = 0.999
@ -207,9 +207,9 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
Total alkalinity (eq/kg) = 2.108e-02 Total alkalinity (eq/kg) = 2.108e-02
Total CO2 (mol/kg) = 5.392e-02 Total CO2 (mol/kg) = 5.392e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 1.940e-13 Electrical balance (eq) = 2.375e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 10
Total H = 1.110200e+02 Total H = 1.110200e+02
Total O = 5.562835e+01 Total O = 5.562835e+01
@ -221,8 +221,8 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058
OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000
C(-4) 6.799e-22 C(-4) 0.000e+00
CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003 CH4 0.000e+00 0.000e+00 -120.135 -120.132 0.003
C(4) 5.392e-02 C(4) 5.392e-02
CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003
HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067
@ -234,22 +234,22 @@ Ca 1.054e-02
CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003
CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070
H(0) 1.347e-14 H(0) 2.441e-39
H2 6.734e-15 6.779e-15 -14.172 -14.169 0.003 H2 1.220e-39 1.229e-39 -38.914 -38.911 0.003
O(0) 0.000e+00 O(0) 5.475e-15
O2 0.000e+00 0.000e+00 -64.046 -64.043 0.003 O2 2.738e-15 2.756e-15 -14.563 -14.560 0.003
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT Phase SI log IAP log KT
Aragonite 0.00 -8.34 -8.34 CaCO3 Aragonite -0.00 -8.34 -8.34 CaCO3
Calcite 0.14 -8.34 -8.48 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -18.30 -21.16 -2.86 CH4 CH4(g) -117.27 -120.13 -2.86 CH4
CO2(g) -0.01 -1.48 -1.47 CO2 CO2(g) -0.01 -1.48 -1.47 CO2
H2(g) -11.02 -14.17 -3.15 H2 H2(g) -35.76 -38.91 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -61.15 -64.04 -2.89 O2 O2(g) -11.67 -14.56 -2.89 O2
------------------ ------------------
End of simulation. End of simulation.

58
ex11.out
View File

@ -83,11 +83,11 @@ Initial solution 0. CaCl2
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.152e-19 Total alkalinity (eq/kg) = 1.154e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 4.100e-18 Electrical balance (eq) = 4.194e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4 Iterations = 4
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -138,11 +138,11 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19 Total alkalinity (eq/kg) = -9.549e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -8.377e-17 Electrical balance (eq) = -8.388e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -229,7 +229,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.307e-03 Ionic strength = 1.307e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.479e-19 Total alkalinity (eq/kg) = 1.739e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -330,7 +330,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19 Total alkalinity (eq/kg) = -9.549e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -431,7 +431,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.904e-19 Total alkalinity (eq/kg) = -4.146e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -524,7 +524,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.827e-18 Total alkalinity (eq/kg) = 6.153e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -619,11 +619,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.639e-19 Total alkalinity (eq/kg) = -7.856e-21
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 3.131e-18 Electrical balance (eq) = 3.840e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 6 Iterations = 6
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -713,11 +713,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.152e-19 Total alkalinity (eq/kg) = 1.154e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 4.100e-18 Electrical balance (eq) = 4.194e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 0 Iterations = 0
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -800,11 +800,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.152e-19 Total alkalinity (eq/kg) = 1.154e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 4.100e-18 Electrical balance (eq) = 4.194e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 0 Iterations = 0
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -900,11 +900,11 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19 Total alkalinity (eq/kg) = -9.549e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -8.377e-17 Electrical balance (eq) = -8.388e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -990,11 +990,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19 Total alkalinity (eq/kg) = -9.549e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -3.325e-16 Electrical balance (eq) = -3.324e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 0
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1077,11 +1077,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.547e-19 Total alkalinity (eq/kg) = -9.549e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -3.325e-16 Electrical balance (eq) = -3.324e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 0
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1363,11 +1363,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.964e-19 Total alkalinity (eq/kg) = -8.379e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 1.566e-14 Electrical balance (eq) = 1.567e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2 Iterations = 2
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1652,7 +1652,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.893e-18 Total alkalinity (eq/kg) = 1.746e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -1943,7 +1943,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.842e-18 Total alkalinity (eq/kg) = 2.099e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -2237,7 +2237,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.723e-03 Ionic strength = 1.723e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.859e-18 Total alkalinity (eq/kg) = 6.257e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -2531,11 +2531,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.799e-03 Ionic strength = 1.799e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.568e-18 Total alkalinity (eq/kg) = -1.927e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 7.773e-14 Electrical balance (eq) = 7.774e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2 Iterations = 2
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -2825,11 +2825,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.235e-19 Total alkalinity (eq/kg) = -2.209e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 1.162e-15 Electrical balance (eq) = 1.161e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2 Iterations = 2
Total H = 1.110124e+02 Total H = 1.110124e+02

6
ex12.sel
View File

@ -28,8 +28,8 @@
3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00 3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00
4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00 4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00
5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01 5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01
6.5 5.926340095484e-04 5.926339925242e-04 2.399940736589e+01 1.684990632469e-01 6.5 5.926340095484e-04 5.926339925241e-04 2.399940736589e+01 1.684990632469e-01
7.5 4.190926756604e-05 4.190926525098e-05 2.399995809081e+01 4.224784404205e-02 7.5 4.190926756604e-05 4.190926525097e-05 2.399995809081e+01 4.224784404205e-02
8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03 8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03
9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03 9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03
10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03 10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03
@ -38,7 +38,7 @@
13.5 3.221164570742e-03 3.221163321493e-03 2.399677883642e+01 2.567109777341e-01 13.5 3.221164570742e-03 3.221163321493e-03 2.399677883642e+01 2.567109777341e-01
14.5 2.715473190226e-02 2.715472330369e-02 2.397284527578e+01 6.850286499844e-01 14.5 2.715473190226e-02 2.715472330369e-02 2.397284527578e+01 6.850286499844e-01
15.5 1.753541123879e-01 1.753540697298e-01 2.382464592813e+01 1.533872870596e+00 15.5 1.753541123879e-01 1.753540697298e-01 2.382464592813e+01 1.533872870596e+00
16.5 8.525032220200e-01 8.525030769816e-01 2.314749691920e+01 2.902126148041e+00 16.5 8.525032220200e-01 8.525030769815e-01 2.314749691920e+01 2.902126148041e+00
17.5 3.032149931402e+00 3.032149625514e+00 2.096785036949e+01 4.663139220104e+00 17.5 3.032149931402e+00 3.032149625514e+00 2.096785036949e+01 4.663139220104e+00
18.5 7.550952821146e+00 7.550952502688e+00 1.644904749357e+01 6.385483516941e+00 18.5 7.550952821146e+00 7.550952502688e+00 1.644904749357e+01 6.385483516941e+00
19.5 1.235834674495e+01 1.235834658501e+01 1.164165341481e+01 7.468268986482e+00 19.5 1.235834674495e+01 1.235834658501e+01 1.164165341481e+01 7.468268986482e+00

22
ex12a.sel
View File

@ -19,16 +19,16 @@
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346725e-04 0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346724e-04
1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04 1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05 2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05
3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05 3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523711e-05 -3.731213350981e-05
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596726e-05 -1.979378199420e-05
5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06 5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06
6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07 6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07
7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08 7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08
8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09 8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09
9.5 1.396593677778e-07 1.396593921610e-07 2.399999986047e+01 2.055609847093e-03 9.5 1.396593677778e-07 1.396593921609e-07 2.399999986047e+01 2.055609847093e-03
10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03 10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03
11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02 11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02
12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02 12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02
@ -106,22 +106,22 @@
19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01 0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873125650e-08 3.939740866214e-05 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866215e-05
0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01 0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01
1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01 1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365532e-06 5.528630608452e-05 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365511e-06 5.528630608452e-05
1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01 1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00 2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359636e-06 1.472462813058e-05 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359606e-06 1.472462813059e-05
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00
3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00 3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543670e-06 -3.888438053036e-06 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543663e-06 -3.888438053035e-06
3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00
4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00 4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890135e-06 -2.576981223895e-06 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223896e-06
4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00 4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00
5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01 5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120802e-06 -5.025353109460e-07
5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01 5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01
6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01 6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01
6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08 6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08
@ -140,7 +140,7 @@
10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03 10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03
11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03 11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03
11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03 11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03
11.8333 7.572168365738e-07 7.572170191791e-07 2.399999924281e+01 1.016200278611e-02 11.8333 7.572168365738e-07 7.572170191790e-07 2.399999924281e+01 1.016200278611e-02
12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02 12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02
12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02 12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02
12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02 12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02

62
ex14.out
View File

@ -84,9 +84,9 @@ Initial solution 1. Brine
Total alkalinity (eq/kg) = 3.333e-03 Total alkalinity (eq/kg) = 3.333e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 2.997e-12 Electrical balance (eq) = 5.752e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10 Iterations = 11
Total H = 1.110158e+02 Total H = 1.110158e+02
Total O = 5.553646e+01 Total O = 5.553646e+01
@ -242,8 +242,8 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03
Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -267,7 +267,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
Total alkalinity (eq/kg) = 2.441e-03 Total alkalinity (eq/kg) = 2.441e-03
Total CO2 (mol/kg) = 3.514e-03 Total CO2 (mol/kg) = 3.514e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 3.006e-12 Electrical balance (eq) = 6.357e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4 Iterations = 4
Total H = 1.110158e+02 Total H = 1.110158e+02
@ -362,11 +362,11 @@ S(6) 4.725e-03
As_native -80.68 -93.21 -12.53 As As_native -80.68 -93.21 -12.53 As
Brucite -6.63 10.21 16.84 Mg(OH)2 Brucite -6.63 10.21 16.84 Mg(OH)2
Ca3(AsO4)2:4w -11.31 -30.21 -18.91 Ca3(AsO4)2:4H2O Ca3(AsO4)2:4w -11.31 -30.21 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.18 -143.04 -2.86 CH4 CH4(g) -140.18 -143.04 -2.86 CH4
Claudetite -61.36 -62.70 -1.34 As2O3 Claudetite -61.36 -62.70 -1.34 As2O3
CO2(g) -0.78 -2.24 -1.47 CO2 CO2(g) -0.78 -2.24 -1.47 CO2
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
@ -646,7 +646,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
Total alkalinity (eq/kg) = 6.057e-03 Total alkalinity (eq/kg) = 6.057e-03
Total CO2 (mol/kg) = 7.120e-03 Total CO2 (mol/kg) = 7.120e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 2.213e-15 Electrical balance (eq) = 2.226e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -866,7 +866,7 @@ X 1.000e+00 mol
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -8.721e-05 Electrical balance (eq) = -8.721e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44
Iterations = 13 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.552983e+01 Total O = 5.552983e+01
@ -1021,7 +1021,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03 Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03
Dolomite -0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -1185,7 +1185,7 @@ S(6) 2.347e-04
CH4(g) -142.16 -145.02 -2.86 CH4 CH4(g) -142.16 -145.02 -2.86 CH4
Claudetite -73.51 -74.85 -1.34 As2O3 Claudetite -73.51 -74.85 -1.34 As2O3
CO2(g) -2.96 -4.43 -1.47 CO2 CO2(g) -2.96 -4.43 -1.47 CO2
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O
Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O
@ -1242,8 +1242,8 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03 Calcite -0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03
Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05 Dolomite -0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -1403,11 +1403,11 @@ S(6) 2.318e-04
As_native -86.66 -99.19 -12.53 As As_native -86.66 -99.19 -12.53 As
Brucite -4.81 12.03 16.84 Mg(OH)2 Brucite -4.81 12.03 16.84 Mg(OH)2
Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -141.69 -144.55 -2.86 CH4 CH4(g) -141.69 -144.55 -2.86 CH4
Claudetite -73.30 -74.64 -1.34 As2O3 Claudetite -73.30 -74.64 -1.34 As2O3
CO2(g) -2.50 -3.96 -1.47 CO2 CO2(g) -2.50 -3.96 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O
Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O
@ -1947,10 +1947,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.292e-01 6.584e-01 6.584e-01 -0.000 CaX2 3.292e-01 6.584e-01 6.584e-01 0.000
MgX2 1.687e-01 3.373e-01 3.373e-01 -0.000 MgX2 1.687e-01 3.373e-01 3.373e-01 0.000
NaX 4.301e-03 4.301e-03 4.301e-03 -0.000 NaX 4.301e-03 4.301e-03 4.301e-03 0.000
HX 8.461e-06 8.461e-06 8.461e-06 -0.000 HX 8.461e-06 8.461e-06 8.461e-06 0.000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2131,7 +2131,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06 Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -2295,7 +2295,7 @@ S(6) 2.323e-04
CH4(g) -140.70 -143.56 -2.86 CH4 CH4(g) -140.70 -143.56 -2.86 CH4
Claudetite -72.22 -73.56 -1.34 As2O3 Claudetite -72.22 -73.56 -1.34 As2O3
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O
@ -2391,10 +2391,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.327e-01 6.654e-01 6.654e-01 0.000 CaX2 3.327e-01 6.654e-01 6.654e-01 -0.000
MgX2 1.668e-01 3.335e-01 3.335e-01 0.000 MgX2 1.668e-01 3.335e-01 3.335e-01 -0.000
NaX 1.101e-03 1.101e-03 1.101e-03 0.000 NaX 1.101e-03 1.101e-03 1.101e-03 -0.000
HX 8.612e-06 8.612e-06 8.612e-06 0.000 HX 8.612e-06 8.612e-06 8.612e-06 -0.000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2797,7 +2797,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06 Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -2835,10 +2835,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.346e-01 6.693e-01 6.693e-01 0.000 CaX2 3.346e-01 6.693e-01 6.693e-01 -0.000
MgX2 1.648e-01 3.297e-01 3.297e-01 0.000 MgX2 1.648e-01 3.297e-01 3.297e-01 -0.000
NaX 1.058e-03 1.058e-03 1.058e-03 0.000 NaX 1.058e-03 1.058e-03 1.058e-03 -0.000
HX 8.599e-06 8.599e-06 8.599e-06 0.000 HX 8.599e-06 8.599e-06 8.599e-06 -0.000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2961,7 +2961,7 @@ S(6) 2.351e-04
CH4(g) -140.69 -143.55 -2.86 CH4 CH4(g) -140.69 -143.55 -2.86 CH4
Claudetite -72.22 -73.56 -1.34 As2O3 Claudetite -72.22 -73.56 -1.34 As2O3
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O

8
ex17.out
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@ -297,11 +297,11 @@ Solution 1: Black Sea water
Solution 2: Composition during halite precipitation Solution 2: Composition during halite precipitation
Input Delta Input+Delta Input Delta Input+Delta
pH 5.000e+00 + 0.000e+00 = 5.000e+00 pH 5.000e+00 + 3.478e-03 = 5.003e+00
Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06 Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02 Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 7.019e-06 + 0.000e+00 = 7.019e-06 C(4) 7.019e-06 + -1.755e-07 = 6.844e-06
Ca 0.000e+00 + 0.000e+00 = 0.000e+00 Ca 0.000e+00 + 0.000e+00 = 0.000e+00
Cl 6.004e+00 + 1.501e-01 = 6.154e+00 Cl 6.004e+00 + 1.501e-01 = 6.154e+00
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -325,8 +325,8 @@ Phase mole transfers: Minimum Maximum
Redox mole transfers: Redox mole transfers:
Sum of residuals (epsilons in documentation): 1.947e+02 Sum of residuals (epsilons in documentation): 1.937e+02
Sum of delta/uncertainty limit: 7.804e+00 Sum of delta/uncertainty limit: 8.874e+00
Maximum fractional error in element concentration: 2.500e-02 Maximum fractional error in element concentration: 2.500e-02
Model contains minimum number of phases. Model contains minimum number of phases.

1054
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File diff suppressed because it is too large Load Diff

100
ex2.sel
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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06676 10.6853 25.000 -0.2197 0.0000 1 react 1 -99 0 1 7.06676 10.6858 25.000 -0.2197 0.0000
1 react 1 -99 0 2 7.05329 10.6161 26.000 -0.2157 0.0000 1 react 1 -99 0 2 7.05329 10.617 26.000 -0.2157 0.0000
1 react 1 -99 0 3 7.03993 10.548 27.000 -0.2115 0.0000 1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000
1 react 1 -99 0 4 7.02667 10.4789 28.000 -0.2071 0.0000 1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000
1 react 1 -99 0 5 7.01353 10.4119 29.000 -0.2025 -0.0000 1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000
1 react 1 -99 0 6 7.00051 10.353 30.000 -0.1977 0.0000 1 react 1 -99 0 6 7.00051 10.3438 30.000 -0.1977 -0.0000
1 react 1 -99 0 7 6.9876 10.2778 31.000 -0.1928 -0.0000 1 react 1 -99 0 7 6.9876 10.2775 31.000 -0.1928 -0.0000
1 react 1 -99 0 8 6.97482 10.2098 32.000 -0.1877 0.0000 1 react 1 -99 0 8 6.97482 10.2103 32.000 -0.1877 -0.0000
1 react 1 -99 0 9 6.96217 10.1501 33.000 -0.1824 0.0000 1 react 1 -99 0 9 6.96217 10.145 33.000 -0.1824 -0.0000
1 react 1 -99 0 10 6.94965 10.0803 34.000 -0.1769 0.0000 1 react 1 -99 0 10 6.94965 10.0785 34.000 -0.1769 -0.0000
1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 -0.0000 1 react 1 -99 0 11 6.93726 10.0135 35.000 -0.1713 0.0000
1 react 1 -99 0 12 6.925 9.94574 36.000 -0.1655 0.0000 1 react 1 -99 0 12 6.925 9.99473 36.000 -0.1655 -0.0000
1 react 1 -99 0 13 6.91288 9.88502 37.000 -0.1595 0.0000 1 react 1 -99 0 13 6.91288 9.88243 37.000 -0.1595 0.0000
1 react 1 -99 0 14 6.90089 9.81698 38.000 -0.1533 0.0000 1 react 1 -99 0 14 6.90089 9.81844 38.000 -0.1533 0.0000
1 react 1 -99 0 15 6.88905 9.75472 39.000 -0.1470 0.0000 1 react 1 -99 0 15 6.88905 9.75471 39.000 -0.1470 0.0000
1 react 1 -99 0 16 6.87734 9.69151 40.000 -0.1406 0.0000 1 react 1 -99 0 16 6.87734 9.69283 40.000 -0.1406 0.0000
1 react 1 -99 0 17 6.86578 9.62997 41.000 -0.1340 0.0000 1 react 1 -99 0 17 6.86578 9.62943 41.000 -0.1340 -0.0000
1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 -0.0000 1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 0.0000
1 react 1 -99 0 19 6.84307 9.50367 43.000 -0.1203 0.0000 1 react 1 -99 0 19 6.84307 9.50263 43.000 -0.1203 0.0000
1 react 1 -99 0 20 6.83193 9.44136 44.000 -0.1132 0.0000 1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000
1 react 1 -99 0 21 6.82093 9.37851 45.000 -0.1060 0.0000 1 react 1 -99 0 21 6.82093 9.37807 45.000 -0.1060 0.0000
1 react 1 -99 0 22 6.81008 9.31621 46.000 -0.0986 0.0000 1 react 1 -99 0 22 6.81008 9.3161 46.000 -0.0986 0.0000
1 react 1 -99 0 23 6.79936 9.25607 47.000 -0.0911 -0.0000 1 react 1 -99 0 23 6.79936 9.25527 47.000 -0.0911 -0.0000
1 react 1 -99 0 24 6.78879 9.19395 48.000 -0.0835 0.0000 1 react 1 -99 0 24 6.78879 9.19391 48.000 -0.0835 0.0000
1 react 1 -99 0 25 6.77836 9.133 49.000 -0.0757 0.0000 1 react 1 -99 0 25 6.77836 9.13562 49.000 -0.0757 0.0000
1 react 1 -99 0 26 6.76807 9.07066 50.000 -0.0678 -0.0000 1 react 1 -99 0 26 6.76807 9.0712 50.000 -0.0678 -0.0000
1 react 1 -99 0 27 6.75793 9.01255 51.000 -0.0597 0.0000 1 react 1 -99 0 27 6.75793 9.05929 51.000 -0.0597 -0.0000
1 react 1 -99 0 28 6.74792 8.95398 52.000 -0.0515 0.0000 1 react 1 -99 0 28 6.74792 8.95706 52.000 -0.0515 -0.0000
1 react 1 -99 0 29 6.73806 8.89129 53.000 -0.0432 0.0000 1 react 1 -99 0 29 6.73806 8.89261 53.000 -0.0432 -0.0000
1 react 1 -99 0 30 6.72833 8.83472 54.000 -0.0347 0.0000 1 react 1 -99 0 30 6.72833 8.8336 54.000 -0.0347 -0.0000
1 react 1 -99 0 31 6.71874 8.77291 55.000 -0.0261 0.0000 1 react 1 -99 0 31 6.71874 8.77231 55.000 -0.0261 0.0000
1 react 1 -99 0 32 6.7093 8.71742 56.000 -0.0174 0.0000 1 react 1 -99 0 32 6.7093 8.7167 56.000 -0.0174 0.0000
1 react 1 -99 0 33 6.69999 8.6558 57.000 -0.0085 -0.0000 1 react 1 -99 0 33 6.69999 8.65733 57.000 -0.0085 -0.0000
1 react 1 -99 0 34 6.69076 8.63795 58.000 0.0000 -0.0004 1 react 1 -99 0 34 6.69076 8.63821 58.000 0.0000 -0.0004
1 react 1 -99 0 35 6.68054 8.53296 59.000 0.0000 -0.0095 1 react 1 -99 0 35 6.68054 8.53262 59.000 0.0000 -0.0095
1 react 1 -99 0 36 6.67043 8.47668 60.000 0.0000 -0.0187 1 react 1 -99 0 36 6.67043 8.47682 60.000 0.0000 -0.0187
1 react 1 -99 0 37 6.66041 8.42201 61.000 0.0000 -0.0280 1 react 1 -99 0 37 6.66041 8.42234 61.000 0.0000 -0.0280
1 react 1 -99 0 38 6.65049 8.36485 62.000 0.0000 -0.0375 1 react 1 -99 0 38 6.65049 8.3646 62.000 0.0000 -0.0375
1 react 1 -99 0 39 6.64066 8.35747 63.000 0.0000 -0.0471 1 react 1 -99 0 39 6.64066 8.30921 63.000 0.0000 -0.0471
1 react 1 -99 0 40 6.63093 8.25422 64.000 0.0000 -0.0567 1 react 1 -99 0 40 6.63093 8.25416 64.000 0.0000 -0.0567
1 react 1 -99 0 41 6.62129 8.20835 65.000 0.0000 -0.0665 1 react 1 -99 0 41 6.62129 8.20938 65.000 0.0000 -0.0665
1 react 1 -99 0 42 6.61175 8.19245 66.000 0.0000 -0.0764 1 react 1 -99 0 42 6.61175 8.19245 66.000 0.0000 -0.0764
1 react 1 -99 0 43 6.6023 8.09231 67.000 0.0000 -0.0864 1 react 1 -99 0 43 6.6023 8.09128 67.000 0.0000 -0.0864
1 react 1 -99 0 44 6.59294 8.03793 68.000 0.0000 -0.0966 1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966
1 react 1 -99 0 45 6.58367 7.985 69.000 0.0000 -0.1068 1 react 1 -99 0 45 6.58367 7.98352 69.000 0.0000 -0.1068
1 react 1 -99 0 46 6.57449 7.93066 70.000 0.0000 -0.1171 1 react 1 -99 0 46 6.57449 7.93078 70.000 0.0000 -0.1171
1 react 1 -99 0 47 6.5654 7.87715 71.000 0.0000 -0.1276 1 react 1 -99 0 47 6.5654 7.87695 71.000 0.0000 -0.1276
1 react 1 -99 0 48 6.55641 7.82363 72.000 0.0000 -0.1381 1 react 1 -99 0 48 6.55641 7.82417 72.000 0.0000 -0.1381
1 react 1 -99 0 49 6.5475 7.76888 73.000 0.0000 -0.1488 1 react 1 -99 0 49 6.5475 7.76932 73.000 0.0000 -0.1488
1 react 1 -99 0 50 6.53867 7.71713 74.000 0.0000 -0.1595 1 react 1 -99 0 50 6.53867 7.71675 74.000 0.0000 -0.1595
1 react 1 -99 0 51 6.52994 7.66625 75.000 0.0000 -0.1704 1 react 1 -99 0 51 6.52994 7.66439 75.000 0.0000 -0.1704

88
ex3.out
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@ -100,7 +100,7 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 Calcite -0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -113,7 +113,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.297 Charge balance pH = 7.297 Charge balance
pe = -0.986 Adjusted to redox equilibrium pe = -0.984 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 306 Specific Conductance (uS/cm, 25 oC) = 306
Density (g/cm3) = 0.99726 Density (g/cm3) = 0.99726
Activity of water = 1.000 Activity of water = 1.000
@ -136,8 +136,8 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033
H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 2.719e-30 C(-4) 2.651e-30
CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000 CH4 2.651e-30 2.654e-30 -29.577 -29.576 0.000
C(4) 3.622e-03 C(4) 3.622e-03
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032
CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000
@ -149,22 +149,22 @@ Ca 1.646e-03
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000
CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032
H(0) 3.378e-16 H(0) 3.357e-16
H2 1.689e-16 1.691e-16 -15.772 -15.772 0.000 H2 1.678e-16 1.680e-16 -15.775 -15.775 0.000
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.837 -60.836 0.000 O2 0.000e+00 0.000e+00 -60.831 -60.831 0.000
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT Phase SI log IAP log KT
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -26.71 -29.57 -2.86 CH4 CH4(g) -26.72 -29.58 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2 CO2(g) -2.00 -3.47 -1.47 CO2
H2(g) -12.62 -15.77 -3.15 H2 H2(g) -12.62 -15.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -57.94 -60.84 -2.89 O2 O2(g) -57.94 -60.83 -2.89 O2
------------------ ------------------
End of simulation. End of simulation.
@ -387,8 +387,8 @@ Mixture 1.
OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153
H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
C(-4) 3.826e-25 C(-4) 3.812e-25
CH4 3.826e-25 4.014e-25 -24.417 -24.396 0.021 CH4 3.812e-25 4.000e-25 -24.419 -24.398 0.021
C(4) 3.189e-03 C(4) 3.189e-03
HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129
CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021
@ -408,8 +408,8 @@ Ca 4.350e-03
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
H(0) 7.196e-15 H(0) 7.189e-15
H2 3.598e-15 3.775e-15 -14.444 -14.423 0.021 H2 3.595e-15 3.771e-15 -14.444 -14.423 0.021
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128
@ -427,11 +427,11 @@ Na 1.456e-01
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128
NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.560 -63.539 0.021 O2 0.000e+00 0.000e+00 -63.559 -63.538 0.021
S(-2) 4.669e-22 S(-2) 4.652e-22
HS- 3.701e-22 2.605e-22 -21.432 -21.584 -0.153 HS- 3.688e-22 2.595e-22 -21.433 -21.586 -0.153
H2S 9.682e-23 1.016e-22 -22.014 -21.993 0.021 H2S 9.647e-23 1.012e-22 -22.016 -21.995 0.021
S-2 2.400e-27 7.053e-28 -26.620 -27.152 -0.532 S-2 2.391e-27 7.028e-28 -26.621 -27.153 -0.532
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021
@ -504,8 +504,8 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02
Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -523,7 +523,7 @@ Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.056 Charge balance pH = 7.056 Charge balance
pe = -1.418 Adjusted to redox equilibrium pe = -1.419 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18721 Specific Conductance (uS/cm, 25 oC) = 18721
Density (g/cm3) = 1.00534 Density (g/cm3) = 1.00534
Activity of water = 0.994 Activity of water = 0.994
@ -546,8 +546,8 @@ Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153
H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
C(-4) 6.653e-25 C(-4) 6.656e-25
CH4 6.653e-25 6.981e-25 -24.177 -24.156 0.021 CH4 6.656e-25 6.984e-25 -24.177 -24.156 0.021
C(4) 3.029e-03 C(4) 3.029e-03
HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129
CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021
@ -567,8 +567,8 @@ Ca 1.213e-02
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
H(0) 7.160e-15 H(0) 7.161e-15
H2 3.580e-15 3.756e-15 -14.446 -14.425 0.021 H2 3.580e-15 3.757e-15 -14.446 -14.425 0.021
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128
@ -587,10 +587,10 @@ Na 1.456e-01
NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.556 -63.535 0.021 O2 0.000e+00 0.000e+00 -63.556 -63.535 0.021
S(-2) 1.105e-21 S(-2) 1.106e-21
HS- 7.293e-22 5.132e-22 -21.137 -21.290 -0.153 HS- 7.296e-22 5.135e-22 -21.137 -21.289 -0.153
H2S 3.759e-22 3.944e-22 -21.425 -21.404 0.021 H2S 3.760e-22 3.945e-22 -21.425 -21.404 0.021
S-2 2.400e-27 7.054e-28 -26.620 -27.152 -0.532 S-2 2.401e-27 7.057e-28 -26.620 -27.151 -0.532
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128
@ -610,12 +610,12 @@ Si 2.215e-05
Anhydrite -0.89 -5.25 -4.36 CaSO4 Anhydrite -0.89 -5.25 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -21.30 -24.16 -2.86 CH4 CH4(g) -21.30 -24.16 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2 CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -11.28 -14.43 -3.15 H2 H2(g) -11.28 -14.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
@ -680,7 +680,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.442 Charge balance pH = 7.442 Charge balance
pe = -1.806 Adjusted to redox equilibrium pe = -1.805 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18679 Specific Conductance (uS/cm, 25 oC) = 18679
Density (g/cm3) = 1.00527 Density (g/cm3) = 1.00527
Activity of water = 0.994 Activity of water = 0.994
@ -703,8 +703,8 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153
H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
C(-4) 3.178e-25 C(-4) 3.147e-25
CH4 3.178e-25 3.335e-25 -24.498 -24.477 0.021 CH4 3.147e-25 3.302e-25 -24.502 -24.481 0.021
C(4) 3.229e-03 C(4) 3.229e-03
HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128
@ -724,8 +724,8 @@ Ca 4.390e-03
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
H(0) 7.202e-15 H(0) 7.185e-15
H2 3.601e-15 3.778e-15 -14.444 -14.423 0.021 H2 3.592e-15 3.769e-15 -14.445 -14.424 0.021
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128
@ -743,11 +743,11 @@ Na 1.456e-01
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128
NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.561 -63.540 0.021 O2 0.000e+00 0.000e+00 -63.559 -63.538 0.021
S(-2) 3.644e-22 S(-2) 3.609e-22
HS- 3.007e-22 2.116e-22 -21.522 -21.674 -0.153 HS- 2.978e-22 2.096e-22 -21.526 -21.679 -0.153
H2S 6.370e-23 6.684e-23 -22.196 -22.175 0.021 H2S 6.308e-23 6.619e-23 -22.200 -22.179 0.021
S-2 2.409e-27 7.077e-28 -26.618 -27.150 -0.532 S-2 2.385e-27 7.009e-28 -26.622 -27.154 -0.532
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021
@ -776,14 +776,14 @@ Si 2.215e-05
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -11.27 -14.42 -3.15 H2 H2(g) -11.27 -14.42 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -21.18 -22.17 -1.00 H2S H2S(g) -21.18 -22.18 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.65 -63.54 -2.89 O2 O2(g) -60.65 -63.54 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.78 -10.90 4.88 S Sulfur -15.79 -10.91 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
------------------ ------------------

18
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@ -132,7 +132,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08
Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -247,7 +247,7 @@ S(6) 6.057e-08
Mackinawite -3.59 -8.23 -4.65 FeS Mackinawite -3.59 -8.23 -4.65 FeS
Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O
O2(g) -69.84 -72.74 -2.89 O2 O2(g) -69.84 -72.74 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2 Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.07 -12.96 -10.89 FeCO3 Siderite -2.07 -12.96 -10.89 FeCO3
Sulfur -8.19 -3.30 4.88 S Sulfur -8.19 -3.30 4.88 S
@ -622,9 +622,9 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00 Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
@ -653,7 +653,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10 Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 26
Total H = 1.110098e+02 Total H = 1.110098e+02
Total O = 5.552735e+01 Total O = 5.552735e+01
@ -748,12 +748,12 @@ S(6) 5.333e-03
Anhydrite -0.87 -5.23 -4.36 CaSO4 Anhydrite -0.87 -5.23 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.25 -13.11 -2.86 CH4 CH4(g) -10.25 -13.11 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.41 -9.33 -3.92 FeS FeS(ppt) -5.41 -9.33 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -8.13 -11.28 -3.15 H2 H2(g) -8.13 -11.28 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
@ -794,7 +794,7 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log KT Initial Final Delta Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02
Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03 Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03
@ -920,7 +920,7 @@ S(6) 1.767e-02
Anhydrite -0.22 -4.58 -4.36 CaSO4 Anhydrite -0.22 -4.58 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.95 -13.81 -2.86 CH4 CH4(g) -10.95 -13.81 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3

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40
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@ -1,22 +1,22 @@
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990
2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 2 react 1 -99 0 1 7.00609 10.3913 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8037 -10.6810 -14.6840
3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8580 -5.8610 3 react 1 -99 0 1 8.2125 9.18486 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610
4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471 4 react 1 -99 0 1 9.10891 8.28844 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471
5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 5 react 1 -99 0 1 9.3893 8.00816 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000
6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 6 react 1 -99 0 1 8.35402 9.04333 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774
7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 0.0000 -2.1175 7 react 1 -99 0 1 9.06998 -3.25853 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175
8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 8 react 1 -99 0 1 7.03143 -1.25583 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.4530 -9.9542 -13.9572
8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 8 react 1 -99 0 2 7.10578 11.4644 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6762 -12.6792
8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406 8 react 1 -99 0 3 7.24112 -1.23087 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406
8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284 8 react 1 -99 0 4 7.45138 -1.59139 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284
8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4627 -8.4657 8 react 1 -99 0 5 7.71458 -2.00498 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657
8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 8 react 1 -99 0 6 7.89551 9.81121 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.6658 -3.5117 -7.5147
8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 8 react 1 -99 0 7 8.17803 9.60406 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0728 -2.0389 -6.0419
8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076 8 react 1 -99 0 8 8.48402 -2.76934 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076
8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737 8 react 1 -99 0 9 8.77878 8.9821 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737
8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 8 react 1 -99 0 10 9.0347 -3.37712 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871
8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362 8 react 1 -99 0 11 9.07198 8.4742 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 -0.0000 -2.1362
8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 8 react 1 -99 0 12 9.2252 8.39644 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945
8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 8 react 1 -99 0 13 9.30457 -3.51505 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 -0.0000 -0.7607
8 react 1 -99 0 14 9.3893 8.91248 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 8 react 1 -99 0 14 9.3893 8.43754 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000

70
ex7.out
View File

@ -121,7 +121,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.971 Charge balance pH = 6.971 Charge balance
pe = -0.661 Adjusted to redox equilibrium pe = -0.664 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455 Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99737 Density (g/cm3) = 0.99737
Activity of water = 1.000 Activity of water = 1.000
@ -144,8 +144,8 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035
OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 8.781e-30 C(-4) 9.284e-30
CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001 CH4 9.284e-30 9.300e-30 -29.032 -29.032 0.001
C(4) 6.071e-03 C(4) 6.071e-03
HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001
@ -157,10 +157,10 @@ Ca 2.502e-03
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001
CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039
H(0) 3.394e-16 H(0) 3.442e-16
H2 1.697e-16 1.700e-16 -15.770 -15.770 0.001 H2 1.721e-16 1.724e-16 -15.764 -15.764 0.001
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.842 -60.841 0.001 O2 0.000e+00 0.000e+00 -60.854 -60.853 0.001
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -168,11 +168,11 @@ O(0) 0.000e+00
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.20 -29.06 -2.86 CH4 CH4(g) -26.17 -29.03 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -12.62 -15.77 -3.15 H2 H2(g) -12.61 -15.76 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -57.95 -60.84 -2.89 O2 O2(g) -57.96 -60.85 -2.89 O2
------------------ ------------------
End of simulation. End of simulation.
@ -242,7 +242,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 Iterations = 31
Total H = 1.110146e+02 Total H = 1.110146e+02
Total O = 5.552186e+01 Total O = 5.552186e+01
@ -339,7 +339,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37 Iterations = 39
Total H = 1.110169e+02 Total H = 1.110169e+02
Total O = 5.552286e+01 Total O = 5.552286e+01
@ -451,7 +451,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 25
Total H = 1.110187e+02 Total H = 1.110187e+02
Total O = 5.552385e+01 Total O = 5.552385e+01
@ -563,7 +563,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30 Iterations = 37
Total H = 1.110189e+02 Total H = 1.110189e+02
Total O = 5.552477e+01 Total O = 5.552477e+01
@ -675,7 +675,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22 Iterations = 21
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552819e+01 Total O = 5.552819e+01
@ -897,9 +897,9 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
Total alkalinity (eq/kg) = 6.899e-03 Total alkalinity (eq/kg) = 6.899e-03
Total CO2 (mol/kg) = 1.661e-02 Total CO2 (mol/kg) = 1.661e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.047e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21 Iterations = 24
Total H = 1.110231e+02 Total H = 1.110231e+02
Total O = 5.554219e+01 Total O = 5.554219e+01
@ -1009,9 +1009,9 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
Total alkalinity (eq/kg) = 7.773e-03 Total alkalinity (eq/kg) = 7.773e-03
Total CO2 (mol/kg) = 2.054e-02 Total CO2 (mol/kg) = 2.054e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.063e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29 Iterations = 20
Total H = 1.110272e+02 Total H = 1.110272e+02
Total O = 5.555108e+01 Total O = 5.555108e+01
@ -1121,9 +1121,9 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09
Total alkalinity (eq/kg) = 8.302e-03 Total alkalinity (eq/kg) = 8.302e-03
Total CO2 (mol/kg) = 2.308e-02 Total CO2 (mol/kg) = 2.308e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.340e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18 Iterations = 22
Total H = 1.110340e+02 Total H = 1.110340e+02
Total O = 5.555897e+01 Total O = 5.555897e+01
@ -1233,9 +1233,9 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09
Total alkalinity (eq/kg) = 8.570e-03 Total alkalinity (eq/kg) = 8.570e-03
Total CO2 (mol/kg) = 2.450e-02 Total CO2 (mol/kg) = 2.450e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -9.496e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 19
Total H = 1.110473e+02 Total H = 1.110473e+02
Total O = 5.556816e+01 Total O = 5.556816e+01
@ -1345,9 +1345,9 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08
Total alkalinity (eq/kg) = 8.694e-03 Total alkalinity (eq/kg) = 8.694e-03
Total CO2 (mol/kg) = 2.520e-02 Total CO2 (mol/kg) = 2.520e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.076e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26 Iterations = 25
Total H = 1.110737e+02 Total H = 1.110737e+02
Total O = 5.558262e+01 Total O = 5.558262e+01
@ -1457,9 +1457,9 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
Total alkalinity (eq/kg) = 8.752e-03 Total alkalinity (eq/kg) = 8.752e-03
Total CO2 (mol/kg) = 2.556e-02 Total CO2 (mol/kg) = 2.556e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.112e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24 Iterations = 35
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560955e+01 Total O = 5.560955e+01
@ -1927,7 +1927,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09
Total alkalinity (eq/kg) = 5.007e-03 Total alkalinity (eq/kg) = 5.007e-03
Total CO2 (mol/kg) = 5.036e-03 Total CO2 (mol/kg) = 5.036e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.092e-10 Electrical balance (eq) = -1.094e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8 Iterations = 8
Total H = 1.110129e+02 Total H = 1.110129e+02
@ -2039,7 +2039,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09
Total alkalinity (eq/kg) = 5.010e-03 Total alkalinity (eq/kg) = 5.010e-03
Total CO2 (mol/kg) = 5.135e-03 Total CO2 (mol/kg) = 5.135e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.181e-10 Electrical balance (eq) = -1.180e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8 Iterations = 8
Total H = 1.110133e+02 Total H = 1.110133e+02
@ -2263,9 +2263,9 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09
Total alkalinity (eq/kg) = 5.043e-03 Total alkalinity (eq/kg) = 5.043e-03
Total CO2 (mol/kg) = 5.605e-03 Total CO2 (mol/kg) = 5.605e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9 Iterations = 8
Total H = 1.110160e+02 Total H = 1.110160e+02
Total O = 5.552158e+01 Total O = 5.552158e+01
@ -2487,9 +2487,9 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
Total alkalinity (eq/kg) = 5.278e-03 Total alkalinity (eq/kg) = 5.278e-03
Total CO2 (mol/kg) = 7.416e-03 Total CO2 (mol/kg) = 7.416e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16 Iterations = 15
Total H = 1.110264e+02 Total H = 1.110264e+02
Total O = 5.552991e+01 Total O = 5.552991e+01
@ -2601,7 +2601,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13 Iterations = 14
Total H = 1.110405e+02 Total H = 1.110405e+02
Total O = 5.554122e+01 Total O = 5.554122e+01
@ -2823,9 +2823,9 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08
Total alkalinity (eq/kg) = 8.756e-03 Total alkalinity (eq/kg) = 8.756e-03
Total CO2 (mol/kg) = 2.558e-02 Total CO2 (mol/kg) = 2.558e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -3.563e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12 Iterations = 11
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560960e+01 Total O = 5.560960e+01

2
ex7.sel
View File

@ -1,6 +1,6 @@
sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
1 react -99 -1.5000 -26.1957 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 react -99 -1.5000 -26.1715 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13 2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13

66
ex8.out
View File

@ -89,7 +89,7 @@ Initial solution 1.
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 7.214e-16 Electrical balance (eq) = 7.217e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -152,7 +152,7 @@ Initial solution 2.
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 7.292e-16 Electrical balance (eq) = 7.257e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -414,7 +414,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -9.671e-05 Electrical balance (eq) = -9.671e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 16 Iterations = 17
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.580611e+01 Total O = 5.580611e+01
@ -2542,7 +2542,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -5.823e-05 Electrical balance (eq) = -5.823e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 22 Iterations = 21
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580617e+01 Total O = 5.580617e+01
@ -2559,17 +2559,17 @@ H(0) 0.000e+00
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010
N(0) 4.140e-07 N(0) 4.144e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 N2 2.072e-07 2.120e-07 -6.684 -6.674 0.010
N(3) 4.656e-13 N(3) 4.657e-13
NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 NO2- 4.657e-13 3.510e-13 -12.332 -12.455 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.975e-02 Na 9.975e-02
Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106
NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010
O(0) 1.035e-06 O(0) 1.035e-06
O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 O2 5.173e-07 5.294e-07 -6.286 -6.276 0.010
Zn 9.549e-05 Zn 9.549e-05
Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424 Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424
ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107 ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107
@ -2958,10 +2958,10 @@ H(0) 0.000e+00
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010
N(0) 1.543e-07 N(0) 1.544e-07
N2 7.717e-08 7.897e-08 -7.113 -7.103 0.010 N2 7.718e-08 7.898e-08 -7.112 -7.102 0.010
N(3) 7.627e-13 N(3) 7.627e-13
NO2- 7.627e-13 5.748e-13 -12.118 -12.241 -0.123 NO2- 7.627e-13 5.748e-13 -12.118 -12.240 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.980e-02 Na 9.980e-02
@ -3074,7 +3074,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -2.821e-05 Electrical balance (eq) = -2.821e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 22 Iterations = 24
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.580624e+01 Total O = 5.580624e+01
@ -3090,18 +3090,18 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128
NH3 0.000e+00 0.000e+00 -56.766 -56.756 0.010 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010
N(0) 1.112e-07 N(0) 1.111e-07
N2 5.562e-08 5.691e-08 -7.255 -7.245 0.010 N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010
N(3) 8.992e-13 N(3) 8.990e-13
NO2- 8.992e-13 6.777e-13 -12.046 -12.169 -0.123 NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.982e-02 Na 9.982e-02
Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106
NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010 NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010
O(0) 2.775e-07 O(0) 2.777e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010
Zn 7.501e-05 Zn 7.501e-05
Zn+2 7.458e-05 2.808e-05 -4.127 -4.552 -0.424 Zn+2 7.458e-05 2.808e-05 -4.127 -4.552 -0.424
ZnOH+ 3.927e-07 3.069e-07 -6.406 -6.513 -0.107 ZnOH+ 3.927e-07 3.069e-07 -6.406 -6.513 -0.107
@ -3116,7 +3116,7 @@ Zn 7.501e-05
Fix_H+ -7.00 -7.00 0.00 H+ Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.62 -42.77 -3.15 H2 H2(g) -39.62 -42.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.98 -7.24 -3.26 N2 N2(g) -3.99 -7.25 -3.26 N2
NH3(g) -58.53 -56.76 1.77 NH3 NH3(g) -58.53 -56.76 1.77 NH3
O2(g) -3.96 -6.85 -2.89 O2 O2(g) -3.96 -6.85 -2.89 O2
Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2
@ -3207,7 +3207,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -2.514e-05 Electrical balance (eq) = -2.514e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 22 Iterations = 23
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.580627e+01 Total O = 5.580627e+01
@ -3222,19 +3222,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.596 -54.724 -0.128 NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128
NH3 0.000e+00 0.000e+00 -56.728 -56.718 0.010 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010
N(0) 8.048e-08 N(0) 7.993e-08
N2 4.024e-08 4.118e-08 -7.395 -7.385 0.010 N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010
N(3) 1.061e-12 N(3) 1.060e-12
NO2- 1.061e-12 7.997e-13 -11.974 -12.097 -0.123 NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.985e-02 Na 9.985e-02
Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106
NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010
O(0) 1.993e-07 O(0) 1.998e-07
O2 9.965e-08 1.020e-07 -7.002 -6.992 0.010 O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010
Zn 6.245e-05 Zn 6.245e-05
Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424
ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107
@ -3490,8 +3490,8 @@ H(0) 0.000e+00
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010
N(0) 4.142e-08 N(0) 4.145e-08
N2 2.071e-08 2.119e-08 -7.684 -7.674 0.010 N2 2.073e-08 2.121e-08 -7.684 -7.674 0.010
N(3) 1.473e-12 N(3) 1.473e-12
NO2- 1.473e-12 1.110e-12 -11.832 -11.955 -0.123 NO2- 1.473e-12 1.110e-12 -11.832 -11.955 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
@ -3500,7 +3500,7 @@ Na 9.991e-02
Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106
NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010
O(0) 1.035e-07 O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 O2 5.173e-08 5.293e-08 -7.286 -7.276 0.010
Zn 3.750e-05 Zn 3.750e-05
Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424
ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107

4
ex8.sel
View File

@ -20,8 +20,8 @@
20 react 2 -99 0 1 6.25 13.666 9.3651e-05 1.7815e-06 4.4782e-06 20 react 2 -99 0 1 6.25 13.666 9.3651e-05 1.7815e-06 4.4782e-06
21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06 21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06
22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06 22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06
23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06 23 react 2 -99 0 1 7 12.8089 7.4581e-05 2.0039e-05 4.9534e-06
24 react 2 -99 0 1 7.25 12.5229 6.1786e-05 3.2572e-05 4.9732e-06 24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06
25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06 25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06
26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06 26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06
27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06 27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06

24
ex9.out
View File

@ -176,7 +176,7 @@ Initial solution 1.
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.911e-18 Electrical balance (eq) = -2.153e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9 Iterations = 9
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -264,7 +264,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 8.664e-16 Electrical balance (eq) = 8.585e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 Iterations = 208
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -361,7 +361,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 8.619e-16 Electrical balance (eq) = 8.550e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27 Iterations = 27
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -458,7 +458,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 9.464e-16 Electrical balance (eq) = 9.284e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67 Iterations = 67
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -555,7 +555,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.880e-15 Electrical balance (eq) = 6.862e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26 Iterations = 26
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -652,7 +652,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.883e-15 Electrical balance (eq) = 6.869e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -749,7 +749,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.879e-15 Electrical balance (eq) = 6.866e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -846,7 +846,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.881e-15 Electrical balance (eq) = 6.867e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -943,7 +943,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.885e-15 Electrical balance (eq) = 6.865e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1040,7 +1040,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 5.284e-14 Electrical balance (eq) = 5.282e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1137,7 +1137,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 5.594e-14 Electrical balance (eq) = 5.592e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1234,7 +1234,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 5.636e-14 Electrical balance (eq) = 5.634e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02