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git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4039 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2010-02-10 22:47:02 +00:00
parent 5e56e516a9
commit d4c7e440ab
21 changed files with 1062 additions and 1062 deletions
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8
ex10.out
View File

@ -140,7 +140,7 @@ Initial solution 1.
OH- 1.039e-06 9.312e-07 -5.983 -6.031 -0.048 OH- 1.039e-06 9.312e-07 -5.983 -6.031 -0.048
H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001
C(4) 7.864e-03 C(4) 7.864e-03
@ -168,7 +168,7 @@ O(0) 1.243e-38
CH4(g) -72.30 -75.16 -2.86 CH4 CH4(g) -72.30 -75.16 -2.86 CH4
CO2(g) -2.33 -3.80 -1.47 CO2 CO2(g) -2.33 -3.80 -1.47 CO2
H2(g) -23.94 -27.09 -3.15 H2 H2(g) -23.94 -27.09 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -35.31 -38.21 -2.89 O2 O2(g) -35.31 -38.21 -2.89 O2
----------------------------------------- -----------------------------------------
@ -220,7 +220,7 @@ 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) 6.799e-22
CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003 CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003
C(4) 5.392e-02 C(4) 5.392e-02
@ -248,7 +248,7 @@ O(0) 0.000e+00
CH4(g) -18.30 -21.16 -2.86 CH4 CH4(g) -18.30 -21.16 -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) -11.02 -14.17 -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) -61.15 -64.04 -2.89 O2
------------------ ------------------

82
ex11.out
View File

@ -100,7 +100,7 @@ Initial solution 0. CaCl2
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
@ -116,7 +116,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
Initial solution 1. Initial solution for column Initial solution 1. Initial solution for column
@ -143,7 +143,7 @@ Initial solution 1. Initial solution for column
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) = -8.377e-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
Total O = 5.551035e+01 Total O = 5.551035e+01
@ -155,7 +155,7 @@ Initial solution 1. Initial solution for column
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04 K 2.000e-04
@ -174,7 +174,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
------------------------------------------------------- -------------------------------------------------------
@ -246,7 +246,7 @@ X 1.100e-03 mol
H+ 1.042e-07 1.003e-07 -6.982 -6.999 -0.017 H+ 1.042e-07 1.003e-07 -6.982 -6.999 -0.017
OH- 1.040e-07 9.983e-08 -6.983 -7.001 -0.018 OH- 1.040e-07 9.983e-08 -6.983 -7.001 -0.018
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 1.067e-04 Ca 1.067e-04
Ca+2 1.067e-04 9.098e-05 -3.972 -4.041 -0.069 Ca+2 1.067e-04 9.098e-05 -3.972 -4.041 -0.069
CaOH+ 1.568e-10 1.506e-10 -9.805 -9.822 -0.018 CaOH+ 1.568e-10 1.506e-10 -9.805 -9.822 -0.018
@ -268,7 +268,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.82 -6.23 1.58 NaCl Halite -7.82 -6.23 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -335,7 +335,7 @@ X 1.100e-03 mol
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) = -3.321e-16 Electrical balance (eq) = -3.321e-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
Total O = 5.551035e+01 Total O = 5.551035e+01
@ -347,7 +347,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04 K 2.000e-04
@ -373,7 +373,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2 N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3 NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -448,7 +448,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 1.200e-03 Cl 1.200e-03
Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
H(0) 0.000e+00 H(0) 0.000e+00
@ -467,7 +467,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.54 -5.95 1.58 NaCl Halite -7.54 -5.95 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -541,7 +541,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 1.200e-03 Cl 1.200e-03
Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017
H(0) 0.000e+00 H(0) 0.000e+00
@ -560,7 +560,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.59 -6.01 1.58 NaCl Halite -7.59 -6.01 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -636,7 +636,7 @@ X 1.100e-03 mol
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.984e-04 -3.222 -3.302 -0.081 Ca+2 6.000e-04 4.984e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.220e-10 -9.065 -9.085 -0.020 CaOH+ 8.617e-10 8.220e-10 -9.065 -9.085 -0.020
@ -658,7 +658,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -23.40 -21.81 1.58 NaCl Halite -23.40 -21.81 1.58 NaCl
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -730,7 +730,7 @@ X 1.100e-03 mol
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
@ -746,7 +746,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
Beginning of advection time step 101, cumulative pore volumes 2.525000. Beginning of advection time step 101, cumulative pore volumes 2.525000.
@ -817,7 +817,7 @@ X 1.100e-03 mol
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
@ -833,7 +833,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
------------------ ------------------
@ -905,7 +905,7 @@ Initial solution 1. Initial solution for column
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) = -8.377e-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
Total O = 5.551035e+01 Total O = 5.551035e+01
@ -917,7 +917,7 @@ Initial solution 1. Initial solution for column
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04 K 2.000e-04
@ -936,7 +936,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
------------------------------------------------------- -------------------------------------------------------
@ -995,7 +995,7 @@ X 1.100e-03 mol
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) = -3.325e-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
Total O = 5.551035e+01 Total O = 5.551035e+01
@ -1007,7 +1007,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04 K 2.000e-04
@ -1033,7 +1033,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2 N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3 NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -1082,7 +1082,7 @@ X 1.100e-03 mol
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) = -3.325e-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
Total O = 5.551035e+01 Total O = 5.551035e+01
@ -1094,7 +1094,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04 K 2.000e-04
@ -1120,7 +1120,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2 N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3 NH3(g) -66.89 -65.12 1.77 NH3
O2(g) -0.68 -3.57 -2.89 O2 O2(g) -0.68 -3.57 -2.89 O2
@ -1380,7 +1380,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 1.848e-06 Cl 1.848e-06
Cl- 1.848e-06 1.777e-06 -5.733 -5.750 -0.017 Cl- 1.848e-06 1.777e-06 -5.733 -5.750 -0.017
H(0) 0.000e+00 H(0) 0.000e+00
@ -1408,7 +1408,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -10.35 -8.77 1.58 NaCl Halite -10.35 -8.77 1.58 NaCl
N2(g) -15.80 -19.06 -3.26 N2 N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3 NH3(g) -66.89 -65.12 1.77 NH3
@ -1669,7 +1669,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Cl 6.801e-04 Cl 6.801e-04
Cl- 6.801e-04 6.540e-04 -3.167 -3.184 -0.017 Cl- 6.801e-04 6.540e-04 -3.167 -3.184 -0.017
H(0) 0.000e+00 H(0) 0.000e+00
@ -1697,7 +1697,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.78 -6.20 1.58 NaCl Halite -7.78 -6.20 1.58 NaCl
N2(g) -16.53 -19.79 -3.26 N2 N2(g) -16.53 -19.79 -3.26 N2
NH3(g) -67.25 -65.48 1.77 NH3 NH3(g) -67.25 -65.48 1.77 NH3
@ -1960,7 +1960,7 @@ X 1.100e-03 mol
H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016
OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 9.153e-23 Ca 9.153e-23
Ca+2 9.153e-23 7.852e-23 -22.038 -22.105 -0.067 Ca+2 9.153e-23 7.852e-23 -22.038 -22.105 -0.067
CaOH+ 1.352e-28 1.301e-28 -27.869 -27.886 -0.017 CaOH+ 1.352e-28 1.301e-28 -27.869 -27.886 -0.017
@ -1991,7 +1991,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.81 -6.23 1.58 NaCl Halite -7.81 -6.23 1.58 NaCl
N2(g) -19.03 -22.29 -3.26 N2 N2(g) -19.03 -22.29 -3.26 N2
NH3(g) -68.50 -66.73 1.77 NH3 NH3(g) -68.50 -66.73 1.77 NH3
@ -2254,7 +2254,7 @@ X 1.100e-03 mol
H+ 1.050e-07 1.006e-07 -6.979 -6.998 -0.019 H+ 1.050e-07 1.006e-07 -6.979 -6.998 -0.019
OH- 1.043e-07 9.954e-08 -6.982 -7.002 -0.020 OH- 1.043e-07 9.954e-08 -6.982 -7.002 -0.020
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 5.226e-04 Ca 5.226e-04
Ca+2 5.226e-04 4.358e-04 -3.282 -3.361 -0.079 Ca+2 5.226e-04 4.358e-04 -3.282 -3.361 -0.079
CaOH+ 7.530e-10 7.191e-10 -9.123 -9.143 -0.020 CaOH+ 7.530e-10 7.191e-10 -9.123 -9.143 -0.020
@ -2285,7 +2285,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -9.49 -7.91 1.58 NaCl Halite -9.49 -7.91 1.58 NaCl
N2(g) -22.42 -25.68 -3.26 N2 N2(g) -22.42 -25.68 -3.26 N2
NH3(g) -70.20 -68.43 1.77 NH3 NH3(g) -70.20 -68.43 1.77 NH3
@ -2548,7 +2548,7 @@ X 1.100e-03 mol
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 5.992e-04 Ca 5.992e-04
Ca+2 5.992e-04 4.978e-04 -3.222 -3.303 -0.080 Ca+2 5.992e-04 4.978e-04 -3.222 -3.303 -0.080
CaOH+ 8.606e-10 8.210e-10 -9.065 -9.086 -0.020 CaOH+ 8.606e-10 8.210e-10 -9.065 -9.086 -0.020
@ -2579,7 +2579,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -11.53 -9.95 1.58 NaCl Halite -11.53 -9.95 1.58 NaCl
N2(g) -26.20 -29.46 -3.26 N2 N2(g) -26.20 -29.46 -3.26 N2
NH3(g) -72.09 -70.32 1.77 NH3 NH3(g) -72.09 -70.32 1.77 NH3
@ -2842,7 +2842,7 @@ X 1.100e-03 mol
H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019
OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081
CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020
@ -2873,7 +2873,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.25 -44.40 -3.15 H2 H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -13.55 -11.97 1.58 NaCl Halite -13.55 -11.97 1.58 NaCl
N2(g) -30.17 -33.43 -3.26 N2 N2(g) -30.17 -33.43 -3.26 N2
NH3(g) -74.07 -72.30 1.77 NH3 NH3(g) -74.07 -72.30 1.77 NH3

16
ex13a.out
View File

@ -76,7 +76,7 @@ Initial solution 0.
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
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
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
H(0) 0.000e+00 H(0) 0.000e+00
@ -94,7 +94,7 @@ O(0) 5.111e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl Halite -7.62 -6.04 1.58 NaCl
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
@ -147,7 +147,7 @@ Initial solution 1.
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) = -3.350e-10 Electrical balance (eq) = -3.350e-10
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
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -159,7 +159,7 @@ Initial solution 1.
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03 K 1.000e-03
@ -175,7 +175,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
------------------------------------------------------- -------------------------------------------------------
@ -231,7 +231,7 @@ X 1.000e-03 mol
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) = -3.350e-10 Electrical balance (eq) = -3.350e-10
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
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -243,7 +243,7 @@ X 1.000e-03 mol
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03 K 1.000e-03
@ -266,7 +266,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2 N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3 NH3(g) -66.93 -65.16 1.77 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2

16
ex13b.out
View File

@ -76,7 +76,7 @@ Initial solution 0.
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
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
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
H(0) 0.000e+00 H(0) 0.000e+00
@ -94,7 +94,7 @@ O(0) 5.111e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl Halite -7.62 -6.04 1.58 NaCl
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
@ -147,7 +147,7 @@ Initial solution 1.
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) = -3.350e-10 Electrical balance (eq) = -3.350e-10
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
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -159,7 +159,7 @@ Initial solution 1.
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03 K 1.000e-03
@ -175,7 +175,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
------------------------------------------------------- -------------------------------------------------------
@ -231,7 +231,7 @@ X 1.000e-03 mol
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) = -3.350e-10 Electrical balance (eq) = -3.350e-10
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
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -243,7 +243,7 @@ X 1.000e-03 mol
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03 K 1.000e-03
@ -266,7 +266,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2 N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3 NH3(g) -66.93 -65.16 1.77 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2

16
ex13c.out
View File

@ -76,7 +76,7 @@ Initial solution 0.
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
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
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
H(0) 0.000e+00 H(0) 0.000e+00
@ -94,7 +94,7 @@ O(0) 5.111e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl Halite -7.62 -6.04 1.58 NaCl
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
@ -147,7 +147,7 @@ Initial solution 1.
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) = -3.350e-10 Electrical balance (eq) = -3.350e-10
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
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -159,7 +159,7 @@ Initial solution 1.
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03 K 1.000e-03
@ -175,7 +175,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
------------------------------------------------------- -------------------------------------------------------
@ -231,7 +231,7 @@ X 1.000e-03 mol
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) = -3.350e-10 Electrical balance (eq) = -3.350e-10
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
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -243,7 +243,7 @@ X 1.000e-03 mol
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03 K 1.000e-03
@ -266,7 +266,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2 N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3 NH3(g) -66.93 -65.16 1.77 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2

94
ex14.out
View File

@ -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------------------------------
@ -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
@ -520,7 +520,7 @@ Initial solution 0. 20 x precipitation
H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015
OH- 4.132e-10 3.985e-10 -9.384 -9.400 -0.016 OH- 4.132e-10 3.985e-10 -9.384 -9.400 -0.016
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000
C(4) 1.096e-05 C(4) 1.096e-05
@ -590,7 +590,7 @@ S(6) 2.351e-04
Epsomite -6.09 -8.23 -2.14 MgSO4:7H2O Epsomite -6.09 -8.23 -2.14 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -136.24 -137.24 -1.00 H2S H2S(g) -136.24 -137.24 -1.00 H2S
Halite -9.40 -7.82 1.58 NaCl Halite -9.40 -7.82 1.58 NaCl
Huntite -37.20 -67.16 -29.97 CaMg3(CO3)4 Huntite -37.20 -67.16 -29.97 CaMg3(CO3)4
@ -621,9 +621,9 @@ Using pure phase assemblage 0.
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 9.966e-02 -3.443e-04 Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -659,7 +659,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
OH- 1.234e-07 1.115e-07 -6.909 -6.953 -0.044 OH- 1.234e-07 1.115e-07 -6.909 -6.953 -0.044
H+ 9.814e-08 8.977e-08 -7.008 -7.047 -0.039 H+ 9.814e-08 8.977e-08 -7.008 -7.047 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001
C(4) 7.120e-03 C(4) 7.120e-03
@ -721,15 +721,15 @@ S(6) 2.351e-04
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O
Brucite -5.80 11.04 16.84 Mg(OH)2 Brucite -5.80 11.04 16.84 Mg(OH)2
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.69 -143.55 -2.86 CH4 CH4(g) -140.69 -143.55 -2.86 CH4
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 -4.83 -6.97 -2.14 MgSO4:7H2O Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.46 -7.87 1.58 NaCl Halite -9.46 -7.87 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
@ -877,7 +877,7 @@ X 1.000e+00 mol
OH- 1.251e-05 1.125e-05 -4.903 -4.949 -0.046 OH- 1.251e-05 1.125e-05 -4.903 -4.949 -0.046
H+ 9.756e-10 8.892e-10 -9.011 -9.051 -0.040 H+ 9.756e-10 8.892e-10 -9.011 -9.051 -0.040
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
As(3) 5.452e-38 As(3) 5.452e-38
H3AsO3 2.889e-38 2.896e-38 -37.539 -37.538 0.001 H3AsO3 2.889e-38 2.896e-38 -37.539 -37.538 0.001
H2AsO3- 2.563e-38 2.305e-38 -37.591 -37.637 -0.046 H2AsO3- 2.563e-38 2.305e-38 -37.591 -37.637 -0.046
@ -968,7 +968,7 @@ S(6) 2.350e-04
Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O
Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -145.26 -146.26 -1.00 H2S H2S(g) -145.26 -146.26 -1.00 H2S
Halite -7.56 -5.98 1.58 NaCl Halite -7.56 -5.98 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
@ -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------------------------------
@ -1099,7 +1099,7 @@ X 1.000e+00 mol
OH- 4.877e-06 4.408e-06 -5.312 -5.356 -0.044 OH- 4.877e-06 4.408e-06 -5.312 -5.356 -0.044
H+ 2.481e-09 2.270e-09 -8.605 -8.644 -0.039 H+ 2.481e-09 2.270e-09 -8.605 -8.644 -0.039
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
As(3) 5.069e-38 As(3) 5.069e-38
H3AsO3 3.767e-38 3.775e-38 -37.424 -37.423 0.001 H3AsO3 3.767e-38 3.775e-38 -37.424 -37.423 0.001
H2AsO3- 1.302e-38 1.177e-38 -37.885 -37.929 -0.044 H2AsO3- 1.302e-38 1.177e-38 -37.885 -37.929 -0.044
@ -1185,12 +1185,12 @@ 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
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -144.44 -145.44 -1.00 H2S H2S(g) -144.44 -145.44 -1.00 H2S
Halite -7.59 -6.01 1.58 NaCl Halite -7.59 -6.01 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
@ -1321,7 +1321,7 @@ X 1.000e+00 mol
OH- 1.632e-06 1.479e-06 -5.787 -5.830 -0.043 OH- 1.632e-06 1.479e-06 -5.787 -5.830 -0.043
H+ 7.382e-09 6.767e-09 -8.132 -8.170 -0.038 H+ 7.382e-09 6.767e-09 -8.132 -8.170 -0.038
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
As(3) 5.308e-38 As(3) 5.308e-38
H3AsO3 4.758e-38 4.768e-38 -37.323 -37.322 0.001 H3AsO3 4.758e-38 4.768e-38 -37.323 -37.322 0.001
H2AsO3- 5.505e-39 4.988e-39 -38.259 -38.302 -0.043 H2AsO3- 5.505e-39 4.988e-39 -38.259 -38.302 -0.043
@ -1412,7 +1412,7 @@ S(6) 2.318e-04
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
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -143.50 -144.49 -1.00 H2S H2S(g) -143.50 -144.49 -1.00 H2S
Halite -7.63 -6.05 1.58 NaCl Halite -7.63 -6.05 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
@ -1465,7 +1465,7 @@ 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 1.568e+00 1.568e+00 -3.004e-04 Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -1503,10 +1503,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 2.972e-01 5.944e-01 5.944e-01 0.000 CaX2 2.972e-01 5.944e-01 5.944e-01 -0.000
MgX2 1.475e-01 2.950e-01 2.950e-01 0.000 MgX2 1.475e-01 2.950e-01 2.950e-01 -0.000
NaX 1.106e-01 1.106e-01 1.106e-01 0.000 NaX 1.106e-01 1.106e-01 1.106e-01 -0.000
HX 4.756e-06 4.756e-06 4.756e-06 0.000 HX 4.756e-06 4.756e-06 4.756e-06 -0.000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -1543,7 +1543,7 @@ X 1.000e+00 mol
OH- 4.429e-07 4.020e-07 -6.354 -6.396 -0.042 OH- 4.429e-07 4.020e-07 -6.354 -6.396 -0.042
H+ 2.712e-08 2.490e-08 -7.567 -7.604 -0.037 H+ 2.712e-08 2.490e-08 -7.567 -7.604 -0.037
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
As(3) 6.868e-38 As(3) 6.868e-38
H3AsO3 6.659e-38 6.672e-38 -37.177 -37.176 0.001 H3AsO3 6.659e-38 6.672e-38 -37.177 -37.176 0.001
H2AsO3- 2.090e-39 1.897e-39 -38.680 -38.722 -0.042 H2AsO3- 2.090e-39 1.897e-39 -38.680 -38.722 -0.042
@ -1629,12 +1629,12 @@ S(6) 2.072e-04
CH4(g) -141.16 -144.02 -2.86 CH4 CH4(g) -141.16 -144.02 -2.86 CH4
Claudetite -73.01 -74.35 -1.34 As2O3 Claudetite -73.01 -74.35 -1.34 As2O3
CO2(g) -1.96 -3.43 -1.47 CO2 CO2(g) -1.96 -3.43 -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 -5.44 -7.58 -2.14 MgSO4:7H2O Epsomite -5.44 -7.58 -2.14 MgSO4:7H2O
Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -142.43 -143.43 -1.00 H2S H2S(g) -142.43 -143.43 -1.00 H2S
Halite -7.74 -6.15 1.58 NaCl Halite -7.74 -6.15 1.58 NaCl
Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4
@ -1765,7 +1765,7 @@ X 1.000e+00 mol
OH- 1.678e-07 1.522e-07 -6.775 -6.818 -0.043 OH- 1.678e-07 1.522e-07 -6.775 -6.818 -0.043
H+ 7.172e-08 6.577e-08 -7.144 -7.182 -0.038 H+ 7.172e-08 6.577e-08 -7.144 -7.182 -0.038
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
As(3) 1.151e-37 As(3) 1.151e-37
H3AsO3 1.137e-37 1.140e-37 -36.944 -36.943 0.001 H3AsO3 1.137e-37 1.140e-37 -36.944 -36.943 0.001
H2AsO3- 1.353e-39 1.227e-39 -38.869 -38.911 -0.043 H2AsO3- 1.353e-39 1.227e-39 -38.869 -38.911 -0.043
@ -1856,7 +1856,7 @@ S(6) 1.889e-04
Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O
Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.68 -142.67 -1.00 H2S H2S(g) -141.68 -142.67 -1.00 H2S
Halite -8.15 -6.57 1.58 NaCl Halite -8.15 -6.57 1.58 NaCl
Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4
@ -1909,7 +1909,7 @@ 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 1.153e-06 Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -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------------------------------
@ -1987,7 +1987,7 @@ X 1.000e+00 mol
OH- 1.285e-07 1.162e-07 -6.891 -6.935 -0.044 OH- 1.285e-07 1.162e-07 -6.891 -6.935 -0.044
H+ 9.412e-08 8.614e-08 -7.026 -7.065 -0.038 H+ 9.412e-08 8.614e-08 -7.026 -7.065 -0.038
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
As(3) 1.553e-37 As(3) 1.553e-37
H3AsO3 1.539e-37 1.542e-37 -36.813 -36.812 0.001 H3AsO3 1.539e-37 1.542e-37 -36.813 -36.812 0.001
H2AsO3- 1.402e-39 1.268e-39 -38.853 -38.897 -0.044 H2AsO3- 1.402e-39 1.268e-39 -38.853 -38.897 -0.044
@ -2073,12 +2073,12 @@ S(6) 2.190e-04
CH4(g) -140.71 -143.57 -2.86 CH4 CH4(g) -140.71 -143.57 -2.86 CH4
Claudetite -72.28 -73.62 -1.34 As2O3 Claudetite -72.28 -73.62 -1.34 As2O3
CO2(g) -1.51 -2.98 -1.47 CO2 CO2(g) -1.51 -2.98 -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 -4.86 -7.00 -2.14 MgSO4:7H2O Epsomite -4.86 -7.00 -2.14 MgSO4:7H2O
Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.41 -142.40 -1.00 H2S H2S(g) -141.41 -142.40 -1.00 H2S
Halite -8.86 -7.28 1.58 NaCl Halite -8.86 -7.28 1.58 NaCl
Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4
@ -2209,7 +2209,7 @@ X 1.000e+00 mol
OH- 1.236e-07 1.117e-07 -6.908 -6.952 -0.044 OH- 1.236e-07 1.117e-07 -6.908 -6.952 -0.044
H+ 9.795e-08 8.960e-08 -7.009 -7.048 -0.039 H+ 9.795e-08 8.960e-08 -7.009 -7.048 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
As(3) 1.662e-37 As(3) 1.662e-37
H3AsO3 1.648e-37 1.651e-37 -36.783 -36.782 0.001 H3AsO3 1.648e-37 1.651e-37 -36.783 -36.782 0.001
H2AsO3- 1.444e-39 1.305e-39 -38.841 -38.885 -0.044 H2AsO3- 1.444e-39 1.305e-39 -38.841 -38.885 -0.044
@ -2300,7 +2300,7 @@ S(6) 2.323e-04
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
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.35 -142.35 -1.00 H2S H2S(g) -141.35 -142.35 -1.00 H2S
Halite -9.33 -7.74 1.58 NaCl Halite -9.33 -7.74 1.58 NaCl
Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4
@ -2419,7 +2419,7 @@ X 1.000e+00 mol
Total CO2 (mol/kg) = 7.117e-03 Total CO2 (mol/kg) = 7.117e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -6.135e-08 Electrical balance (eq) = -6.135e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10 Iterations = 10
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552494e+01 Total O = 5.552494e+01
@ -2431,7 +2431,7 @@ X 1.000e+00 mol
OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044
H+ 9.840e-08 9.000e-08 -7.007 -7.046 -0.039 H+ 9.840e-08 9.000e-08 -7.007 -7.046 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
As(3) 1.678e-37 As(3) 1.678e-37
H3AsO3 1.664e-37 1.667e-37 -36.779 -36.778 0.001 H3AsO3 1.664e-37 1.667e-37 -36.779 -36.778 0.001
H2AsO3- 1.451e-39 1.312e-39 -38.838 -38.882 -0.044 H2AsO3- 1.451e-39 1.312e-39 -38.838 -38.882 -0.044
@ -2522,7 +2522,7 @@ S(6) 2.347e-04
Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.44 -7.86 1.58 NaCl Halite -9.44 -7.86 1.58 NaCl
Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4
@ -2653,7 +2653,7 @@ X 1.000e+00 mol
OH- 1.230e-07 1.112e-07 -6.910 -6.954 -0.044 OH- 1.230e-07 1.112e-07 -6.910 -6.954 -0.044
H+ 9.842e-08 9.002e-08 -7.007 -7.046 -0.039 H+ 9.842e-08 9.002e-08 -7.007 -7.046 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
As(3) 1.680e-37 As(3) 1.680e-37
H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001
H2AsO3- 1.453e-39 1.312e-39 -38.838 -38.882 -0.044 H2AsO3- 1.453e-39 1.312e-39 -38.838 -38.882 -0.044
@ -2744,7 +2744,7 @@ S(6) 2.351e-04
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
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.45 -7.87 1.58 NaCl Halite -9.45 -7.87 1.58 NaCl
Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4
@ -2875,7 +2875,7 @@ X 1.000e+00 mol
OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044
H+ 9.839e-08 9.000e-08 -7.007 -7.046 -0.039 H+ 9.839e-08 9.000e-08 -7.007 -7.046 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
As(3) 1.679e-37 As(3) 1.679e-37
H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001
H2AsO3- 1.453e-39 1.313e-39 -38.838 -38.882 -0.044 H2AsO3- 1.453e-39 1.313e-39 -38.838 -38.882 -0.044
@ -2966,7 +2966,7 @@ S(6) 2.351e-04
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
H2(g) -41.24 -44.39 -3.15 H2 H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.46 -7.87 1.58 NaCl Halite -9.46 -7.87 1.58 NaCl
Huntite -4.32 -34.29 -29.97 CaMg3(CO3)4 Huntite -4.32 -34.29 -29.97 CaMg3(CO3)4

720
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@ -99,7 +99,7 @@ Initial solution 1.
H+ 6.464e-07 6.310e-07 -6.189 -6.200 -0.011 H+ 6.464e-07 6.310e-07 -6.189 -6.200 -0.011
OH- 1.627e-08 1.587e-08 -7.789 -7.800 -0.011 OH- 1.627e-08 1.587e-08 -7.789 -7.800 -0.011
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(4) 7.825e-04 C(4) 7.825e-04
CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011
@ -165,7 +165,7 @@ Si 2.730e-04
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
H2(g) -20.40 -23.55 -3.15 H2 H2(g) -20.40 -23.55 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -10.33 -8.75 1.58 NaCl Halite -10.33 -8.75 1.58 NaCl
O2(g) -42.39 -45.28 -2.89 O2 O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2 Quartz 0.42 -3.56 -3.98 SiO2
@ -214,7 +214,7 @@ Initial solution 2.
H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017
OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018 OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(4) 1.199e-03 C(4) 1.199e-03
HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017 HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000
@ -280,7 +280,7 @@ Si 4.100e-04
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.60 -24.75 -3.15 H2 H2(g) -21.60 -24.75 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -9.73 -8.14 1.58 NaCl Halite -9.73 -8.14 1.58 NaCl
O2(g) -39.99 -42.88 -2.89 O2 O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2 Quartz 0.59 -3.39 -3.98 SiO2

2
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@ -174,7 +174,7 @@ S(6) 1.527e-02
Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2 Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2
Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O
H2(g) -24.00 -27.15 -3.15 H2 H2(g) -24.00 -27.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -3.03 -1.45 1.58 NaCl Halite -3.03 -1.45 1.58 NaCl
O2(g) -35.20 -38.09 -2.89 O2 O2(g) -35.20 -38.09 -2.89 O2

6
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@ -138,7 +138,7 @@ Initial solution 1. Recharge number 3
OH- 1.120e-07 1.029e-07 -6.951 -6.988 -0.037 OH- 1.120e-07 1.029e-07 -6.951 -6.988 -0.037
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033
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) 4.300e-03 C(4) 4.300e-03
HCO3- 3.929e-03 3.623e-03 -2.406 -2.441 -0.035 HCO3- 3.929e-03 3.623e-03 -2.406 -2.441 -0.035
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001
@ -212,7 +212,7 @@ S(6) 1.600e-04
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
H2(g) -15.10 -18.18 -3.08 H2 H2(g) -15.10 -18.18 -3.08 H2
H2O(g) -1.92 0.00 1.92 H2O H2O(g) -1.92 -0.00 1.92 H2O
Halite -11.02 -9.47 1.55 NaCl Halite -11.02 -9.47 1.55 NaCl
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
O2(g) -58.39 -61.15 -2.76 O2 O2(g) -58.39 -61.15 -2.76 O2
@ -349,7 +349,7 @@ S(6) 1.986e-02
FeS(ppt) -1.02 -4.94 -3.92 FeS FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O
H2(g) -5.92 -9.22 -3.30 H2 H2(g) -5.92 -9.22 -3.30 H2
H2O(g) -0.64 0.00 0.64 H2O H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -2.57 -3.95 -1.38 H2S H2S(g) -2.57 -3.95 -1.38 H2S
Halite -5.13 -3.47 1.66 NaCl Halite -5.13 -3.47 1.66 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS Mackinawite -0.29 -4.94 -4.65 FeS

390
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@ -4,35 +4,35 @@
1 react 1 -99 0 2 7.05329 10.6161 26.000 -0.2157 0.0000 1 react 1 -99 0 2 7.05329 10.6161 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 10.548 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 10.4789 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 10.4119 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 10.353 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 10.2778 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 10.2098 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 10.1501 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 10.0803 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 10.013 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 9.94574 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 9.88502 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 9.81698 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 9.75472 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 9.69151 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 9.62997 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 9.50367 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 9.44136 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 9.37851 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 9.31621 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 9.25607 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 9.19395 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 9.133 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 9.07066 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 9.01255 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 8.95398 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 8.89129 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 8.83472 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 8.77291 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 8.71742 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 8.6558 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 8.63795 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 8.53296 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 8.47668 60.000 0.0000 -0.0187

28
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@ -70,8 +70,8 @@ Initial solution 1. Pure water
Log Log Log Log Log Log
Species Molality Activity Molality Activity Gamma Species Molality Activity Molality Activity Gamma
OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000
H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000
@ -123,7 +123,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
Total CO2 (mol/kg) = 3.622e-03 Total CO2 (mol/kg) = 3.622e-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 = 16 Iterations = 16
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.551511e+01 Total O = 5.551511e+01
@ -135,7 +135,7 @@ 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) 2.719e-30
CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000 CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000
C(4) 3.622e-03 C(4) 3.622e-03
@ -163,7 +163,7 @@ O(0) 0.000e+00
CH4(g) -26.71 -29.57 -2.86 CH4 CH4(g) -26.71 -29.57 -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 -60.84 -2.89 O2
------------------ ------------------
@ -459,7 +459,7 @@ Si 2.215e-05
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
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) -21.00 -21.99 -1.00 H2S H2S(g) -21.00 -21.99 -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
@ -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------------------------------
@ -610,15 +610,15 @@ 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
H2S(g) -20.41 -21.40 -1.00 H2S H2S(g) -20.41 -21.40 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.64 -63.53 -2.89 O2 O2(g) -60.64 -63.53 -2.89 O2
@ -662,7 +662,7 @@ Using pure phase assemblage 2.
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 1.000e+01 -3.992e-05 Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -767,7 +767,7 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4 Anhydrite -1.34 -5.70 -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) -21.62 -24.48 -2.86 CH4 CH4(g) -21.62 -24.48 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
@ -775,7 +775,7 @@ Si 2.215e-05
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
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 -22.17 -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

12
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View File

@ -95,7 +95,7 @@ Initial solution 1. Precipitation from Central Oklahoma
H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005
OH- 3.200e-10 3.166e-10 -9.495 -9.500 -0.005 OH- 3.200e-10 3.166e-10 -9.495 -9.500 -0.005
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(4) 1.092e-05 C(4) 1.092e-05
CO2 1.077e-05 1.077e-05 -4.968 -4.968 0.000 CO2 1.077e-05 1.077e-05 -4.968 -4.968 0.000
HCO3- 1.531e-07 1.514e-07 -6.815 -6.820 -0.005 HCO3- 1.531e-07 1.514e-07 -6.815 -6.820 -0.005
@ -162,7 +162,7 @@ S(6) 1.353e-05
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2 Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
H2(g) -17.00 -20.15 -3.15 H2 H2(g) -17.00 -20.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -11.98 -10.40 1.58 NaCl Halite -11.98 -10.40 1.58 NaCl
NH3(g) -11.35 -9.58 1.77 NH3 NH3(g) -11.35 -9.58 1.77 NH3
O2(g) -49.19 -52.08 -2.89 O2 O2(g) -49.19 -52.08 -2.89 O2
@ -228,7 +228,7 @@ Reaction 1. Irreversible reaction defined in simulation 1.
H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018 H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018
OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019 OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
C(4) 2.183e-04 C(4) 2.183e-04
@ -306,7 +306,7 @@ S(6) 2.706e-04
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.36 -42.51 -3.15 H2 H2(g) -39.36 -42.51 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -125.81 -126.81 -1.00 H2S H2S(g) -125.81 -126.81 -1.00 H2S
Halite -9.41 -7.83 1.58 NaCl Halite -9.41 -7.83 1.58 NaCl
N2(g) -0.36 -3.62 -3.26 N2 N2(g) -0.36 -3.62 -3.26 N2
@ -383,7 +383,7 @@ Mixture 1.
H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018 H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018
OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019 OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
C(4) 2.183e-04 C(4) 2.183e-04
@ -461,7 +461,7 @@ S(6) 2.706e-04
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.36 -42.51 -3.15 H2 H2(g) -39.36 -42.51 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -125.81 -126.81 -1.00 H2S H2S(g) -125.81 -126.81 -1.00 H2S
Halite -9.41 -7.83 1.58 NaCl Halite -9.41 -7.83 1.58 NaCl
N2(g) -0.36 -3.62 -3.26 N2 N2(g) -0.36 -3.62 -3.26 N2

84
ex5.out
View File

@ -81,8 +81,8 @@ Initial solution 1. PURE WATER
Log Log Log Log Log Log
Species Molality Activity Molality Activity Gamma Species Molality Activity Molality Activity Gamma
OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000
H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000
@ -128,11 +128,11 @@ 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 1.000e+01 -4.934e-04 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------------------------------
@ -156,7 +156,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08
Total CO2 (mol/kg) = 9.803e-04 Total CO2 (mol/kg) = 9.803e-04
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 = 14 Iterations = 14
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550867e+01 Total O = 5.550867e+01
@ -168,7 +168,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08
OH- 1.987e-06 1.903e-06 -5.702 -5.720 -0.019 OH- 1.987e-06 1.903e-06 -5.702 -5.720 -0.019
H+ 5.476e-09 5.260e-09 -8.262 -8.279 -0.018 H+ 5.476e-09 5.260e-09 -8.262 -8.279 -0.018
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
C(-4) 5.403e-08 C(-4) 5.403e-08
CH4 5.403e-08 5.405e-08 -7.267 -7.267 0.000 CH4 5.403e-08 5.405e-08 -7.267 -7.267 0.000
C(4) 9.803e-04 C(4) 9.803e-04
@ -233,21 +233,21 @@ S(6) 6.057e-08
Anhydrite -6.35 -10.71 -4.36 CaSO4 Anhydrite -6.35 -10.71 -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) -4.41 -7.27 -2.86 CH4 CH4(g) -4.41 -7.27 -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) -4.32 -8.23 -3.92 FeS FeS(ppt) -4.32 -8.23 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O
H2(g) -6.67 -9.82 -3.15 H2 H2(g) -6.67 -9.82 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -8.98 -9.98 -1.00 H2S H2S(g) -8.98 -9.98 -1.00 H2S
Hematite 2.01 -2.00 -4.01 Fe2O3 Hematite 2.01 -2.00 -4.01 Fe2O3
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
@ -278,11 +278,11 @@ 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 9.999e+00 -9.277e-04 Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00 Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -308,7 +308,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
Total CO2 (mol/kg) = 7.859e-04 Total CO2 (mol/kg) = 7.859e-04
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 = 24 Iterations = 24
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.551018e+01 Total O = 5.551018e+01
@ -320,7 +320,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
OH- 1.585e-06 1.484e-06 -5.800 -5.829 -0.029 OH- 1.585e-06 1.484e-06 -5.800 -5.829 -0.029
H+ 7.160e-09 6.745e-09 -8.145 -8.171 -0.026 H+ 7.160e-09 6.745e-09 -8.145 -8.171 -0.026
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) 2.240e-12 C(-4) 2.240e-12
CH4 2.240e-12 2.242e-12 -11.650 -11.649 0.000 CH4 2.240e-12 2.242e-12 -11.650 -11.649 0.000
C(4) 7.859e-04 C(4) 7.859e-04
@ -404,7 +404,7 @@ S(6) 5.333e-04
Anhydrite -2.24 -6.60 -4.36 CaSO4 Anhydrite -2.24 -6.60 -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) -8.79 -11.65 -2.86 CH4 CH4(g) -8.79 -11.65 -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
@ -412,14 +412,14 @@ S(6) 5.333e-04
Goethite 0.00 -1.00 -1.00 FeOOH Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O
H2(g) -7.77 -10.92 -3.15 H2 H2(g) -7.77 -10.92 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.25 -10.25 -1.00 H2S H2S(g) -9.25 -10.25 -1.00 H2S
Halite -8.24 -6.66 1.58 NaCl Halite -8.24 -6.66 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3 Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.41 -9.06 -4.65 FeS Mackinawite -4.41 -9.06 -4.65 FeS
Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O
O2(g) -67.65 -70.54 -2.89 O2 O2(g) -67.65 -70.54 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.62 -13.51 -10.89 FeCO3 Siderite -2.62 -13.51 -10.89 FeCO3
Sulfur -7.36 -2.48 4.88 S Sulfur -7.36 -2.48 4.88 S
@ -454,7 +454,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00 Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -480,7 +480,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
Total CO2 (mol/kg) = 5.424e-04 Total CO2 (mol/kg) = 5.424e-04
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 = 26 Iterations = 26
Total H = 1.110111e+02 Total H = 1.110111e+02
Total O = 5.551757e+01 Total O = 5.551757e+01
@ -492,7 +492,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
OH- 1.077e-06 9.604e-07 -5.968 -6.018 -0.050 OH- 1.077e-06 9.604e-07 -5.968 -6.018 -0.050
H+ 1.149e-08 1.042e-08 -7.940 -7.982 -0.042 H+ 1.149e-08 1.042e-08 -7.940 -7.982 -0.042
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 2.129e-13 C(-4) 2.129e-13
CH4 2.129e-13 2.135e-13 -12.672 -12.671 0.001 CH4 2.129e-13 2.135e-13 -12.672 -12.671 0.001
C(4) 5.424e-04 C(4) 5.424e-04
@ -584,14 +584,14 @@ S(6) 2.667e-03
Goethite 0.00 -1.00 -1.00 FeOOH Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O
H2(g) -8.02 -11.17 -3.15 H2 H2(g) -8.02 -11.17 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.32 -10.31 -1.00 H2S H2S(g) -9.32 -10.31 -1.00 H2S
Halite -6.89 -5.30 1.58 NaCl Halite -6.89 -5.30 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3 Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
O2(g) -67.14 -70.03 -2.89 O2 O2(g) -67.14 -70.03 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.75 -13.64 -10.89 FeCO3 Siderite -2.75 -13.64 -10.89 FeCO3
Sulfur -7.17 -2.29 4.88 S Sulfur -7.17 -2.29 4.88 S
@ -622,11 +622,11 @@ 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
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -652,7 +652,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
Total CO2 (mol/kg) = 4.540e-04 Total CO2 (mol/kg) = 4.540e-04
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 = 27
Total H = 1.110098e+02 Total H = 1.110098e+02
Total O = 5.552735e+01 Total O = 5.552735e+01
@ -664,7 +664,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
OH- 8.898e-07 7.665e-07 -6.051 -6.115 -0.065 OH- 8.898e-07 7.665e-07 -6.051 -6.115 -0.065
H+ 1.474e-08 1.306e-08 -7.832 -7.884 -0.053 H+ 1.474e-08 1.306e-08 -7.832 -7.884 -0.053
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
C(-4) 7.696e-14 C(-4) 7.696e-14
CH4 7.696e-14 7.735e-14 -13.114 -13.112 0.002 CH4 7.696e-14 7.735e-14 -13.114 -13.112 0.002
C(4) 4.540e-04 C(4) 4.540e-04
@ -748,22 +748,22 @@ 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
H2S(g) -9.34 -10.34 -1.00 H2S H2S(g) -9.34 -10.34 -1.00 H2S
Halite -6.32 -4.73 1.58 NaCl Halite -6.32 -4.73 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3 Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.68 -9.33 -4.65 FeS Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O
O2(g) -66.92 -69.81 -2.89 O2 O2(g) -66.92 -69.81 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.81 -13.70 -10.89 FeCO3 Siderite -2.81 -13.70 -10.89 FeCO3
Sulfur -7.09 -2.21 4.88 S Sulfur -7.09 -2.21 4.88 S
@ -794,11 +794,11 @@ 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
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -824,7 +824,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
Total CO2 (mol/kg) = 3.526e-04 Total CO2 (mol/kg) = 3.526e-04
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -4.778e-11 Electrical balance (eq) = -4.778e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25 Iterations = 25
Total H = 1.109631e+02 Total H = 1.109631e+02
Total O = 5.555309e+01 Total O = 5.555309e+01
@ -920,22 +920,22 @@ 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
FeS(ppt) -5.54 -9.46 -3.92 FeS FeS(ppt) -5.54 -9.46 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -8.31 -11.46 -3.15 H2 H2(g) -8.31 -11.46 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.39 -10.39 -1.00 H2S H2S(g) -9.39 -10.39 -1.00 H2S
Halite -5.00 -3.42 1.58 NaCl Halite -5.00 -3.42 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3 Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.46 -4.65 FeS Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O
O2(g) -66.57 -69.47 -2.89 O2 O2(g) -66.57 -69.47 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3 Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.96 -2.08 4.88 S Sulfur -6.96 -2.08 4.88 S

2
ex5.sel
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@ -4,4 +4,4 @@
1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2766e-04 1.0000e+01 1.4180e-04 0.0000e+00 0.0000e+00 -2.0202 1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2766e-04 1.0000e+01 1.4180e-04 0.0000e+00 0.0000e+00 -2.0202
1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9374e-03 1.0002e+01 2.3951e-03 0.0000e+00 0.0000e+00 -1.0629 1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9374e-03 1.0002e+01 2.3951e-03 0.0000e+00 0.0000e+00 -1.0629
1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5594e-03 1.0005e+01 5.1054e-03 0.0000e+00 0.0000e+00 -0.6499 1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5594e-03 1.0005e+01 5.1054e-03 0.0000e+00 0.0000e+00 -0.6499
1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 0.0000 1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 -0.0000

346
ex6.out
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14
ex6A-B.sel
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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 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
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 9.89391 -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
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 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
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 8.68345 -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
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 9.7856 -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
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 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
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 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 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 11.2881 -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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 8.80391 -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 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 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 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 8.91248 -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

156
ex7.out
View File

@ -78,8 +78,8 @@ Initial solution 1.
Log Log Log Log Log Log
Species Molality Activity Molality Activity Gamma Species Molality Activity Molality Activity Gamma
OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000
H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000
@ -131,7 +131,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
Total CO2 (mol/kg) = 6.071e-03 Total CO2 (mol/kg) = 6.071e-03
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 = 16 Iterations = 16
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.552086e+01 Total O = 5.552086e+01
@ -143,7 +143,7 @@ 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) 8.781e-30
CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001 CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001
C(4) 6.071e-03 C(4) 6.071e-03
@ -171,7 +171,7 @@ O(0) 0.000e+00
CH4(g) -26.20 -29.06 -2.86 CH4 CH4(g) -26.20 -29.06 -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) -12.62 -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) -57.95 -60.84 -2.89 O2 O2(g) -57.95 -60.84 -2.89 O2
------------------ ------------------
@ -241,7 +241,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Total CO2 (mol/kg) = 6.571e-03 Total CO2 (mol/kg) = 6.571e-03
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 = 36
Total H = 1.110146e+02 Total H = 1.110146e+02
Total O = 5.552186e+01 Total O = 5.552186e+01
@ -253,7 +253,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035 H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035
OH- 7.440e-08 6.789e-08 -7.128 -7.168 -0.040 OH- 7.440e-08 6.789e-08 -7.128 -7.168 -0.040
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 5.001e-04 C(-4) 5.001e-04
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001
C(4) 6.571e-03 C(4) 6.571e-03
@ -290,7 +290,7 @@ O(0) 0.000e+00
CH4(g) -0.44 -3.30 -2.86 CH4 CH4(g) -0.44 -3.30 -2.86 CH4
CO2(g) -1.35 -2.82 -1.47 CO2 CO2(g) -1.35 -2.82 -1.47 CO2
H2(g) -6.22 -9.37 -3.15 H2 H2(g) -6.22 -9.37 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.90 -7.16 -3.26 N2 N2(g) -3.90 -7.16 -3.26 N2
NH3(g) -8.38 -6.61 1.77 NH3 NH3(g) -8.38 -6.61 1.77 NH3
O2(g) -70.75 -73.65 -2.89 O2 O2(g) -70.75 -73.65 -2.89 O2
@ -338,7 +338,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Total CO2 (mol/kg) = 7.071e-03 Total CO2 (mol/kg) = 7.071e-03
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 = 37
Total H = 1.110169e+02 Total H = 1.110169e+02
Total O = 5.552286e+01 Total O = 5.552286e+01
@ -350,7 +350,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
H+ 2.026e-07 1.869e-07 -6.693 -6.728 -0.035 H+ 2.026e-07 1.869e-07 -6.693 -6.728 -0.035
OH- 5.871e-08 5.355e-08 -7.231 -7.271 -0.040 OH- 5.871e-08 5.355e-08 -7.231 -7.271 -0.040
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.000e-03 C(-4) 1.000e-03
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001
C(4) 7.071e-03 C(4) 7.071e-03
@ -387,7 +387,7 @@ O(0) 0.000e+00
CH4(g) -0.14 -3.00 -2.86 CH4 CH4(g) -0.14 -3.00 -2.86 CH4
CO2(g) -1.25 -2.71 -1.47 CO2 CO2(g) -1.25 -2.71 -1.47 CO2
H2(g) -6.17 -9.32 -3.15 H2 H2(g) -6.17 -9.32 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.64 -6.90 -3.26 N2 N2(g) -3.64 -6.90 -3.26 N2
NH3(g) -8.18 -6.41 1.77 NH3 NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2 O2(g) -70.85 -73.74 -2.89 O2
@ -450,7 +450,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13
Total CO2 (mol/kg) = 7.565e-03 Total CO2 (mol/kg) = 7.565e-03
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 = 27
Total H = 1.110187e+02 Total H = 1.110187e+02
Total O = 5.552385e+01 Total O = 5.552385e+01
@ -462,7 +462,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13
H+ 2.438e-07 2.249e-07 -6.613 -6.648 -0.035 H+ 2.438e-07 2.249e-07 -6.613 -6.648 -0.035
OH- 4.882e-08 4.451e-08 -7.311 -7.352 -0.040 OH- 4.882e-08 4.451e-08 -7.311 -7.352 -0.040
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.420e-03 C(-4) 1.420e-03
CH4 1.420e-03 1.422e-03 -2.848 -2.847 0.001 CH4 1.420e-03 1.422e-03 -2.848 -2.847 0.001
C(4) 7.565e-03 C(4) 7.565e-03
@ -499,7 +499,7 @@ O(0) 0.000e+00
CH4(g) 0.01 -2.85 -2.86 CH4 CH4(g) 0.01 -2.85 -2.86 CH4
CO2(g) -1.16 -2.63 -1.47 CO2 CO2(g) -1.16 -2.63 -1.47 CO2
H2(g) -6.15 -9.30 -3.15 H2 H2(g) -6.15 -9.30 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.50 -6.76 -3.26 N2 N2(g) -3.50 -6.76 -3.26 N2
NH3(g) -8.09 -6.32 1.77 NH3 NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.88 -73.77 -2.89 O2 O2(g) -70.88 -73.77 -2.89 O2
@ -562,7 +562,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12
Total CO2 (mol/kg) = 8.023e-03 Total CO2 (mol/kg) = 8.023e-03
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 = 30
Total H = 1.110189e+02 Total H = 1.110189e+02
Total O = 5.552477e+01 Total O = 5.552477e+01
@ -574,7 +574,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12
H+ 2.803e-07 2.585e-07 -6.552 -6.588 -0.035 H+ 2.803e-07 2.585e-07 -6.552 -6.588 -0.035
OH- 4.248e-08 3.872e-08 -7.372 -7.412 -0.040 OH- 4.248e-08 3.872e-08 -7.372 -7.412 -0.040
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.404e-03 C(-4) 1.404e-03
CH4 1.404e-03 1.406e-03 -2.853 -2.852 0.001 CH4 1.404e-03 1.406e-03 -2.853 -2.852 0.001
C(4) 8.023e-03 C(4) 8.023e-03
@ -611,7 +611,7 @@ O(0) 0.000e+00
CH4(g) 0.01 -2.85 -2.86 CH4 CH4(g) 0.01 -2.85 -2.86 CH4
CO2(g) -1.09 -2.56 -1.47 CO2 CO2(g) -1.09 -2.56 -1.47 CO2
H2(g) -6.17 -9.32 -3.15 H2 H2(g) -6.17 -9.32 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.32 -6.58 -3.26 N2 N2(g) -3.32 -6.58 -3.26 N2
NH3(g) -8.02 -6.25 1.77 NH3 NH3(g) -8.02 -6.25 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2 O2(g) -70.85 -73.74 -2.89 O2
@ -674,7 +674,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
Total CO2 (mol/kg) = 9.733e-03 Total CO2 (mol/kg) = 9.733e-03
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 = 22
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552819e+01 Total O = 5.552819e+01
@ -686,7 +686,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
H+ 4.068e-07 3.747e-07 -6.391 -6.426 -0.036 H+ 4.068e-07 3.747e-07 -6.391 -6.426 -0.036
OH- 2.935e-08 2.671e-08 -7.532 -7.573 -0.041 OH- 2.935e-08 2.671e-08 -7.532 -7.573 -0.041
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.344e-03 C(-4) 1.344e-03
CH4 1.344e-03 1.347e-03 -2.871 -2.871 0.001 CH4 1.344e-03 1.347e-03 -2.871 -2.871 0.001
C(4) 9.733e-03 C(4) 9.733e-03
@ -723,7 +723,7 @@ O(0) 0.000e+00
CH4(g) -0.01 -2.87 -2.86 CH4 CH4(g) -0.01 -2.87 -2.86 CH4
CO2(g) -0.91 -2.38 -1.47 CO2 CO2(g) -0.91 -2.38 -1.47 CO2
H2(g) -6.22 -9.37 -3.15 H2 H2(g) -6.22 -9.37 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.90 -6.16 -3.26 N2 N2(g) -2.90 -6.16 -3.26 N2
NH3(g) -7.89 -6.12 1.77 NH3 NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.75 -73.64 -2.89 O2 O2(g) -70.75 -73.64 -2.89 O2
@ -786,7 +786,7 @@ NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10
Total CO2 (mol/kg) = 1.261e-02 Total CO2 (mol/kg) = 1.261e-02
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 = 20 Iterations = 20
Total H = 1.110207e+02 Total H = 1.110207e+02
Total O = 5.553398e+01 Total O = 5.553398e+01
@ -798,7 +798,7 @@ NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10
H+ 5.850e-07 5.377e-07 -6.233 -6.269 -0.037 H+ 5.850e-07 5.377e-07 -6.233 -6.269 -0.037
OH- 2.050e-08 1.861e-08 -7.688 -7.730 -0.042 OH- 2.050e-08 1.861e-08 -7.688 -7.730 -0.042
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
C(-4) 1.246e-03 C(-4) 1.246e-03
CH4 1.246e-03 1.248e-03 -2.905 -2.904 0.001 CH4 1.246e-03 1.248e-03 -2.905 -2.904 0.001
C(4) 1.261e-02 C(4) 1.261e-02
@ -835,7 +835,7 @@ O(0) 0.000e+00
CH4(g) -0.04 -2.90 -2.86 CH4 CH4(g) -0.04 -2.90 -2.86 CH4
CO2(g) -0.72 -2.18 -1.47 CO2 CO2(g) -0.72 -2.18 -1.47 CO2
H2(g) -6.28 -9.43 -3.15 H2 H2(g) -6.28 -9.43 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.47 -5.73 -3.26 N2 N2(g) -2.47 -5.73 -3.26 N2
NH3(g) -7.76 -5.99 1.77 NH3 NH3(g) -7.76 -5.99 1.77 NH3
O2(g) -70.63 -73.52 -2.89 O2 O2(g) -70.63 -73.52 -2.89 O2
@ -898,7 +898,7 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
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) = -1.047e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21 Iterations = 21
Total H = 1.110231e+02 Total H = 1.110231e+02
Total O = 5.554219e+01 Total O = 5.554219e+01
@ -910,7 +910,7 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
H+ 7.692e-07 7.048e-07 -6.114 -6.152 -0.038 H+ 7.692e-07 7.048e-07 -6.114 -6.152 -0.038
OH- 1.571e-08 1.420e-08 -7.804 -7.848 -0.044 OH- 1.571e-08 1.420e-08 -7.804 -7.848 -0.044
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000
C(-4) 1.109e-03 C(-4) 1.109e-03
CH4 1.109e-03 1.111e-03 -2.955 -2.954 0.001 CH4 1.109e-03 1.111e-03 -2.955 -2.954 0.001
C(4) 1.661e-02 C(4) 1.661e-02
@ -947,7 +947,7 @@ O(0) 0.000e+00
CH4(g) -0.09 -2.95 -2.86 CH4 CH4(g) -0.09 -2.95 -2.86 CH4
CO2(g) -0.54 -2.01 -1.47 CO2 CO2(g) -0.54 -2.01 -1.47 CO2
H2(g) -6.33 -9.48 -3.15 H2 H2(g) -6.33 -9.48 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.05 -5.31 -3.26 N2 N2(g) -2.05 -5.31 -3.26 N2
NH3(g) -7.63 -5.86 1.77 NH3 NH3(g) -7.63 -5.86 1.77 NH3
O2(g) -70.52 -73.41 -2.89 O2 O2(g) -70.52 -73.41 -2.89 O2
@ -1010,7 +1010,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
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) = -1.063e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29 Iterations = 29
Total H = 1.110272e+02 Total H = 1.110272e+02
Total O = 5.555108e+01 Total O = 5.555108e+01
@ -1022,7 +1022,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
H+ 9.035e-07 8.254e-07 -6.044 -6.083 -0.039 H+ 9.035e-07 8.254e-07 -6.044 -6.083 -0.039
OH- 1.346e-08 1.212e-08 -7.871 -7.916 -0.046 OH- 1.346e-08 1.212e-08 -7.871 -7.916 -0.046
H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 9.712e-04 C(-4) 9.712e-04
CH4 9.712e-04 9.734e-04 -3.013 -3.012 0.001 CH4 9.712e-04 9.734e-04 -3.013 -3.012 0.001
C(4) 2.054e-02 C(4) 2.054e-02
@ -1059,7 +1059,7 @@ O(0) 0.000e+00
CH4(g) -0.15 -3.01 -2.86 CH4 CH4(g) -0.15 -3.01 -2.86 CH4
CO2(g) -0.42 -1.89 -1.47 CO2 CO2(g) -0.42 -1.89 -1.47 CO2
H2(g) -6.38 -9.53 -3.15 H2 H2(g) -6.38 -9.53 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.73 -4.99 -3.26 N2 N2(g) -1.73 -4.99 -3.26 N2
NH3(g) -7.54 -5.77 1.77 NH3 NH3(g) -7.54 -5.77 1.77 NH3
O2(g) -70.43 -73.33 -2.89 O2 O2(g) -70.43 -73.33 -2.89 O2
@ -1122,7 +1122,7 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09
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) = -1.340e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18 Iterations = 18
Total H = 1.110340e+02 Total H = 1.110340e+02
Total O = 5.555897e+01 Total O = 5.555897e+01
@ -1134,7 +1134,7 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09
H+ 9.825e-07 8.960e-07 -6.008 -6.048 -0.040 H+ 9.825e-07 8.960e-07 -6.008 -6.048 -0.040
OH- 1.243e-08 1.117e-08 -7.905 -7.952 -0.047 OH- 1.243e-08 1.117e-08 -7.905 -7.952 -0.047
H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 8.781e-04 C(-4) 8.781e-04
CH4 8.781e-04 8.802e-04 -3.056 -3.055 0.001 CH4 8.781e-04 8.802e-04 -3.056 -3.055 0.001
C(4) 2.308e-02 C(4) 2.308e-02
@ -1171,7 +1171,7 @@ O(0) 0.000e+00
CH4(g) -0.20 -3.06 -2.86 CH4 CH4(g) -0.20 -3.06 -2.86 CH4
CO2(g) -0.36 -1.83 -1.47 CO2 CO2(g) -0.36 -1.83 -1.47 CO2
H2(g) -6.40 -9.55 -3.15 H2 H2(g) -6.40 -9.55 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.57 -4.83 -3.26 N2 N2(g) -1.57 -4.83 -3.26 N2
NH3(g) -7.50 -5.73 1.77 NH3 NH3(g) -7.50 -5.73 1.77 NH3
O2(g) -70.38 -73.27 -2.89 O2 O2(g) -70.38 -73.27 -2.89 O2
@ -1234,7 +1234,7 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09
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) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 20
Total H = 1.110473e+02 Total H = 1.110473e+02
Total O = 5.556816e+01 Total O = 5.556816e+01
@ -1246,7 +1246,7 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09
H+ 1.028e-06 9.364e-07 -5.988 -6.029 -0.040 H+ 1.028e-06 9.364e-07 -5.988 -6.029 -0.040
OH- 1.191e-08 1.069e-08 -7.924 -7.971 -0.047 OH- 1.191e-08 1.069e-08 -7.924 -7.971 -0.047
H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 8.246e-04 C(-4) 8.246e-04
CH4 8.246e-04 8.266e-04 -3.084 -3.083 0.001 CH4 8.246e-04 8.266e-04 -3.084 -3.083 0.001
C(4) 2.450e-02 C(4) 2.450e-02
@ -1283,7 +1283,7 @@ O(0) 0.000e+00
CH4(g) -0.22 -3.08 -2.86 CH4 CH4(g) -0.22 -3.08 -2.86 CH4
CO2(g) -0.33 -1.80 -1.47 CO2 CO2(g) -0.33 -1.80 -1.47 CO2
H2(g) -6.42 -9.57 -3.15 H2 H2(g) -6.42 -9.57 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.49 -4.75 -3.26 N2 N2(g) -1.49 -4.75 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3 NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.35 -73.24 -2.89 O2 O2(g) -70.35 -73.24 -2.89 O2
@ -1346,7 +1346,7 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08
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) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26 Iterations = 26
Total H = 1.110737e+02 Total H = 1.110737e+02
Total O = 5.558262e+01 Total O = 5.558262e+01
@ -1358,7 +1358,7 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08
H+ 1.051e-06 9.573e-07 -5.978 -6.019 -0.041 H+ 1.051e-06 9.573e-07 -5.978 -6.019 -0.041
OH- 1.166e-08 1.045e-08 -7.933 -7.981 -0.047 OH- 1.166e-08 1.045e-08 -7.933 -7.981 -0.047
H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 7.973e-04 C(-4) 7.973e-04
CH4 7.973e-04 7.993e-04 -3.098 -3.097 0.001 CH4 7.973e-04 7.993e-04 -3.098 -3.097 0.001
C(4) 2.520e-02 C(4) 2.520e-02
@ -1395,7 +1395,7 @@ O(0) 0.000e+00
CH4(g) -0.24 -3.10 -2.86 CH4 CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.78 -1.47 CO2 CO2(g) -0.31 -1.78 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.46 -4.72 -3.26 N2 N2(g) -1.46 -4.72 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3 NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.33 -73.23 -2.89 O2 O2(g) -70.33 -73.23 -2.89 O2
@ -1458,7 +1458,7 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
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) = -1.112e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24 Iterations = 24
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560955e+01 Total O = 5.560955e+01
@ -1470,7 +1470,7 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
H+ 1.063e-06 9.680e-07 -5.973 -6.014 -0.041 H+ 1.063e-06 9.680e-07 -5.973 -6.014 -0.041
OH- 1.153e-08 1.034e-08 -7.938 -7.986 -0.047 OH- 1.153e-08 1.034e-08 -7.938 -7.986 -0.047
H2O 5.551e+01 9.994e-01 1.744 0.000 0.000 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000
C(-4) 7.837e-04 C(-4) 7.837e-04
CH4 7.837e-04 7.857e-04 -3.106 -3.105 0.001 CH4 7.837e-04 7.857e-04 -3.106 -3.105 0.001
C(4) 2.556e-02 C(4) 2.556e-02
@ -1507,7 +1507,7 @@ O(0) 0.000e+00
CH4(g) -0.24 -3.10 -2.86 CH4 CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.77 -1.47 CO2 CO2(g) -0.31 -1.77 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.44 -4.70 -3.26 N2 N2(g) -1.44 -4.70 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3 NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2 O2(g) -70.33 -73.22 -2.89 O2
@ -1592,7 +1592,7 @@ NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10
Total CO2 (mol/kg) = 4.930e-03 Total CO2 (mol/kg) = 4.930e-03
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 = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.551863e+01 Total O = 5.551863e+01
@ -1604,7 +1604,7 @@ NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10
OH- 1.754e-06 1.603e-06 -5.756 -5.795 -0.039 OH- 1.754e-06 1.603e-06 -5.756 -5.795 -0.039
H+ 6.760e-09 6.246e-09 -8.170 -8.204 -0.034 H+ 6.760e-09 6.246e-09 -8.170 -8.204 -0.034
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) 7.871e-07 C(-4) 7.871e-07
CH4 7.871e-07 7.884e-07 -6.104 -6.103 0.001 CH4 7.871e-07 7.884e-07 -6.104 -6.103 0.001
C(4) 4.930e-03 C(4) 4.930e-03
@ -1641,7 +1641,7 @@ O(0) 0.000e+00
CH4(g) -3.24 -6.10 -2.86 CH4 CH4(g) -3.24 -6.10 -2.86 CH4
CO2(g) -2.76 -4.22 -1.47 CO2 CO2(g) -2.76 -4.22 -1.47 CO2
H2(g) -6.57 -9.72 -3.15 H2 H2(g) -6.57 -9.72 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.42 -7.68 -3.26 N2 N2(g) -4.42 -7.68 -3.26 N2
NH3(g) -9.17 -7.40 1.77 NH3 NH3(g) -9.17 -7.40 1.77 NH3
O2(g) -70.05 -72.94 -2.89 O2 O2(g) -70.05 -72.94 -2.89 O2
@ -1704,7 +1704,7 @@ NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09
Total CO2 (mol/kg) = 4.972e-03 Total CO2 (mol/kg) = 4.972e-03
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 = 9 Iterations = 9
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.551877e+01 Total O = 5.551877e+01
@ -1716,7 +1716,7 @@ NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09
OH- 1.399e-06 1.278e-06 -5.854 -5.893 -0.039 OH- 1.399e-06 1.278e-06 -5.854 -5.893 -0.039
H+ 8.478e-09 7.832e-09 -8.072 -8.106 -0.034 H+ 8.478e-09 7.832e-09 -8.072 -8.106 -0.034
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) 1.574e-06 C(-4) 1.574e-06
CH4 1.574e-06 1.577e-06 -5.803 -5.802 0.001 CH4 1.574e-06 1.577e-06 -5.803 -5.802 0.001
C(4) 4.972e-03 C(4) 4.972e-03
@ -1753,7 +1753,7 @@ O(0) 0.000e+00
CH4(g) -2.94 -5.80 -2.86 CH4 CH4(g) -2.94 -5.80 -2.86 CH4
CO2(g) -2.65 -4.12 -1.47 CO2 CO2(g) -2.65 -4.12 -1.47 CO2
H2(g) -6.52 -9.67 -3.15 H2 H2(g) -6.52 -9.67 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.12 -7.38 -3.26 N2 N2(g) -4.12 -7.38 -3.26 N2
NH3(g) -8.95 -7.18 1.77 NH3 NH3(g) -8.95 -7.18 1.77 NH3
O2(g) -70.15 -73.04 -2.89 O2 O2(g) -70.15 -73.04 -2.89 O2
@ -1816,7 +1816,7 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09
Total CO2 (mol/kg) = 5.006e-03 Total CO2 (mol/kg) = 5.006e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.102e-10 Electrical balance (eq) = -1.102e-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 = 1.110128e+02 Total H = 1.110128e+02
Total O = 5.551889e+01 Total O = 5.551889e+01
@ -1828,7 +1828,7 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09
OH- 1.160e-06 1.060e-06 -5.936 -5.975 -0.039 OH- 1.160e-06 1.060e-06 -5.936 -5.975 -0.039
H+ 1.023e-08 9.445e-09 -7.990 -8.025 -0.034 H+ 1.023e-08 9.445e-09 -7.990 -8.025 -0.034
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) 2.361e-06 C(-4) 2.361e-06
CH4 2.361e-06 2.365e-06 -5.627 -5.626 0.001 CH4 2.361e-06 2.365e-06 -5.627 -5.626 0.001
C(4) 5.006e-03 C(4) 5.006e-03
@ -1865,7 +1865,7 @@ O(0) 0.000e+00
CH4(g) -2.77 -5.63 -2.86 CH4 CH4(g) -2.77 -5.63 -2.86 CH4
CO2(g) -2.57 -4.04 -1.47 CO2 CO2(g) -2.57 -4.04 -1.47 CO2
H2(g) -6.50 -9.65 -3.15 H2 H2(g) -6.50 -9.65 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.95 -7.21 -3.26 N2 N2(g) -3.95 -7.21 -3.26 N2
NH3(g) -8.82 -7.05 1.77 NH3 NH3(g) -8.82 -7.05 1.77 NH3
O2(g) -70.20 -73.09 -2.89 O2 O2(g) -70.20 -73.09 -2.89 O2
@ -1928,7 +1928,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09
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) = -1.092e-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
Total O = 5.551900e+01 Total O = 5.551900e+01
@ -1940,7 +1940,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09
OH- 9.896e-07 9.039e-07 -6.005 -6.044 -0.039 OH- 9.896e-07 9.039e-07 -6.005 -6.044 -0.039
H+ 1.199e-08 1.107e-08 -7.921 -7.956 -0.035 H+ 1.199e-08 1.107e-08 -7.921 -7.956 -0.035
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) 3.148e-06 C(-4) 3.148e-06
CH4 3.148e-06 3.154e-06 -5.502 -5.501 0.001 CH4 3.148e-06 3.154e-06 -5.502 -5.501 0.001
C(4) 5.036e-03 C(4) 5.036e-03
@ -1977,7 +1977,7 @@ O(0) 0.000e+00
CH4(g) -2.64 -5.50 -2.86 CH4 CH4(g) -2.64 -5.50 -2.86 CH4
CO2(g) -2.50 -3.96 -1.47 CO2 CO2(g) -2.50 -3.96 -1.47 CO2
H2(g) -6.48 -9.63 -3.15 H2 H2(g) -6.48 -9.63 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.82 -7.08 -3.26 N2 N2(g) -3.82 -7.08 -3.26 N2
NH3(g) -8.74 -6.97 1.77 NH3 NH3(g) -8.74 -6.97 1.77 NH3
O2(g) -70.22 -73.12 -2.89 O2 O2(g) -70.22 -73.12 -2.89 O2
@ -2040,7 +2040,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09
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) = -1.181e-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
Total O = 5.551940e+01 Total O = 5.551940e+01
@ -2052,7 +2052,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09
OH- 6.208e-07 5.669e-07 -6.207 -6.246 -0.039 OH- 6.208e-07 5.669e-07 -6.207 -6.246 -0.039
H+ 1.912e-08 1.766e-08 -7.718 -7.753 -0.035 H+ 1.912e-08 1.766e-08 -7.718 -7.753 -0.035
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) 6.296e-06 C(-4) 6.296e-06
CH4 6.296e-06 6.307e-06 -5.201 -5.200 0.001 CH4 6.296e-06 6.307e-06 -5.201 -5.200 0.001
C(4) 5.135e-03 C(4) 5.135e-03
@ -2089,7 +2089,7 @@ O(0) 0.000e+00
CH4(g) -2.34 -5.20 -2.86 CH4 CH4(g) -2.34 -5.20 -2.86 CH4
CO2(g) -2.29 -3.76 -1.47 CO2 CO2(g) -2.29 -3.76 -1.47 CO2
H2(g) -6.46 -9.61 -3.15 H2 H2(g) -6.46 -9.61 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.52 -6.78 -3.26 N2 N2(g) -3.52 -6.78 -3.26 N2
NH3(g) -8.56 -6.79 1.77 NH3 NH3(g) -8.56 -6.79 1.77 NH3
O2(g) -70.27 -73.16 -2.89 O2 O2(g) -70.27 -73.16 -2.89 O2
@ -2152,7 +2152,7 @@ NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09
Total CO2 (mol/kg) = 5.299e-03 Total CO2 (mol/kg) = 5.299e-03
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 = 8 Iterations = 8
Total H = 1.110142e+02 Total H = 1.110142e+02
Total O = 5.552014e+01 Total O = 5.552014e+01
@ -2164,7 +2164,7 @@ NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09
OH- 3.548e-07 3.239e-07 -6.450 -6.490 -0.040 OH- 3.548e-07 3.239e-07 -6.450 -6.490 -0.040
H+ 3.347e-08 3.090e-08 -7.475 -7.510 -0.035 H+ 3.347e-08 3.090e-08 -7.475 -7.510 -0.035
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) 1.259e-05 C(-4) 1.259e-05
CH4 1.259e-05 1.261e-05 -4.900 -4.899 0.001 CH4 1.259e-05 1.261e-05 -4.900 -4.899 0.001
C(4) 5.299e-03 C(4) 5.299e-03
@ -2201,7 +2201,7 @@ O(0) 0.000e+00
CH4(g) -2.04 -4.90 -2.86 CH4 CH4(g) -2.04 -4.90 -2.86 CH4
CO2(g) -2.04 -3.51 -1.47 CO2 CO2(g) -2.04 -3.51 -1.47 CO2
H2(g) -6.45 -9.60 -3.15 H2 H2(g) -6.45 -9.60 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.22 -6.48 -3.26 N2 N2(g) -3.22 -6.48 -3.26 N2
NH3(g) -8.39 -6.62 1.77 NH3 NH3(g) -8.39 -6.62 1.77 NH3
O2(g) -70.30 -73.19 -2.89 O2 O2(g) -70.30 -73.19 -2.89 O2
@ -2264,7 +2264,7 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09
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) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9 Iterations = 9
Total H = 1.110160e+02 Total H = 1.110160e+02
Total O = 5.552158e+01 Total O = 5.552158e+01
@ -2276,7 +2276,7 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09
OH- 1.915e-07 1.748e-07 -6.718 -6.757 -0.040 OH- 1.915e-07 1.748e-07 -6.718 -6.757 -0.040
H+ 6.203e-08 5.726e-08 -7.207 -7.242 -0.035 H+ 6.203e-08 5.726e-08 -7.207 -7.242 -0.035
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) 2.517e-05 C(-4) 2.517e-05
CH4 2.517e-05 2.522e-05 -4.599 -4.598 0.001 CH4 2.517e-05 2.522e-05 -4.599 -4.598 0.001
C(4) 5.605e-03 C(4) 5.605e-03
@ -2313,7 +2313,7 @@ O(0) 0.000e+00
CH4(g) -1.74 -4.60 -2.86 CH4 CH4(g) -1.74 -4.60 -2.86 CH4
CO2(g) -1.77 -3.24 -1.47 CO2 CO2(g) -1.77 -3.24 -1.47 CO2
H2(g) -6.44 -9.59 -3.15 H2 H2(g) -6.44 -9.59 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.92 -6.18 -3.26 N2 N2(g) -2.92 -6.18 -3.26 N2
NH3(g) -8.23 -6.46 1.77 NH3 NH3(g) -8.23 -6.46 1.77 NH3
O2(g) -70.31 -73.20 -2.89 O2 O2(g) -70.31 -73.20 -2.89 O2
@ -2376,7 +2376,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09
Total CO2 (mol/kg) = 6.217e-03 Total CO2 (mol/kg) = 6.217e-03
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 = 11 Iterations = 11
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552443e+01 Total O = 5.552443e+01
@ -2388,7 +2388,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09
H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035 H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035
OH- 1.008e-07 9.192e-08 -6.997 -7.037 -0.040 OH- 1.008e-07 9.192e-08 -6.997 -7.037 -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) 5.033e-05 C(-4) 5.033e-05
CH4 5.033e-05 5.042e-05 -4.298 -4.297 0.001 CH4 5.033e-05 5.042e-05 -4.298 -4.297 0.001
C(4) 6.217e-03 C(4) 6.217e-03
@ -2421,11 +2421,11 @@ O(0) 0.000e+00
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) -1.44 -4.30 -2.86 CH4 CH4(g) -1.44 -4.30 -2.86 CH4
CO2(g) -1.48 -2.95 -1.47 CO2 CO2(g) -1.48 -2.95 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.62 -5.88 -3.26 N2 N2(g) -2.62 -5.88 -3.26 N2
NH3(g) -8.07 -6.30 1.77 NH3 NH3(g) -8.07 -6.30 1.77 NH3
O2(g) -70.32 -73.21 -2.89 O2 O2(g) -70.32 -73.21 -2.89 O2
@ -2488,7 +2488,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
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) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16 Iterations = 16
Total H = 1.110264e+02 Total H = 1.110264e+02
Total O = 5.552991e+01 Total O = 5.552991e+01
@ -2500,7 +2500,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
H+ 2.192e-07 2.021e-07 -6.659 -6.694 -0.035 H+ 2.192e-07 2.021e-07 -6.659 -6.694 -0.035
OH- 5.433e-08 4.952e-08 -7.265 -7.305 -0.040 OH- 5.433e-08 4.952e-08 -7.265 -7.305 -0.040
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 9.827e-05 C(-4) 9.827e-05
CH4 9.827e-05 9.844e-05 -4.008 -4.007 0.001 CH4 9.827e-05 9.844e-05 -4.008 -4.007 0.001
C(4) 7.416e-03 C(4) 7.416e-03
@ -2537,7 +2537,7 @@ O(0) 0.000e+00
CH4(g) -1.15 -4.01 -2.86 CH4 CH4(g) -1.15 -4.01 -2.86 CH4
CO2(g) -1.20 -2.67 -1.47 CO2 CO2(g) -1.20 -2.67 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.34 -5.60 -3.26 N2 N2(g) -2.34 -5.60 -3.26 N2
NH3(g) -7.92 -6.15 1.77 NH3 NH3(g) -7.92 -6.15 1.77 NH3
O2(g) -70.32 -73.22 -2.89 O2 O2(g) -70.32 -73.22 -2.89 O2
@ -2600,7 +2600,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
Total CO2 (mol/kg) = 9.953e-03 Total CO2 (mol/kg) = 9.953e-03
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 = 13
Total H = 1.110405e+02 Total H = 1.110405e+02
Total O = 5.554122e+01 Total O = 5.554122e+01
@ -2612,7 +2612,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
H+ 4.021e-07 3.702e-07 -6.396 -6.432 -0.036 H+ 4.021e-07 3.702e-07 -6.396 -6.432 -0.036
OH- 2.973e-08 2.704e-08 -7.527 -7.568 -0.041 OH- 2.973e-08 2.704e-08 -7.527 -7.568 -0.041
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.964e-04 C(-4) 1.964e-04
CH4 1.964e-04 1.968e-04 -3.707 -3.706 0.001 CH4 1.964e-04 1.968e-04 -3.707 -3.706 0.001
C(4) 9.953e-03 C(4) 9.953e-03
@ -2649,7 +2649,7 @@ O(0) 0.000e+00
CH4(g) -0.85 -3.71 -2.86 CH4 CH4(g) -0.85 -3.71 -2.86 CH4
CO2(g) -0.90 -2.37 -1.47 CO2 CO2(g) -0.90 -2.37 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.04 -5.30 -3.26 N2 N2(g) -2.04 -5.30 -3.26 N2
NH3(g) -7.77 -6.00 1.77 NH3 NH3(g) -7.77 -6.00 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2 O2(g) -70.33 -73.22 -2.89 O2
@ -2712,7 +2712,7 @@ NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08
Total CO2 (mol/kg) = 1.515e-02 Total CO2 (mol/kg) = 1.515e-02
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 = 10 Iterations = 10
Total H = 1.110691e+02 Total H = 1.110691e+02
Total O = 5.556400e+01 Total O = 5.556400e+01
@ -2724,7 +2724,7 @@ NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08
H+ 6.859e-07 6.290e-07 -6.164 -6.201 -0.038 H+ 6.859e-07 6.290e-07 -6.164 -6.201 -0.038
OH- 1.758e-08 1.591e-08 -7.755 -7.798 -0.043 OH- 1.758e-08 1.591e-08 -7.755 -7.798 -0.043
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
C(-4) 3.926e-04 C(-4) 3.926e-04
CH4 3.926e-04 3.934e-04 -3.406 -3.405 0.001 CH4 3.926e-04 3.934e-04 -3.406 -3.405 0.001
C(4) 1.515e-02 C(4) 1.515e-02
@ -2761,7 +2761,7 @@ O(0) 0.000e+00
CH4(g) -0.55 -3.41 -2.86 CH4 CH4(g) -0.55 -3.41 -2.86 CH4
CO2(g) -0.60 -2.07 -1.47 CO2 CO2(g) -0.60 -2.07 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.74 -5.00 -3.26 N2 N2(g) -1.74 -5.00 -3.26 N2
NH3(g) -7.62 -5.85 1.77 NH3 NH3(g) -7.62 -5.85 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2 O2(g) -70.33 -73.22 -2.89 O2
@ -2824,7 +2824,7 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08
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) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12 Iterations = 12
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560960e+01 Total O = 5.560960e+01
@ -2836,7 +2836,7 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08
H+ 1.064e-06 9.687e-07 -5.973 -6.014 -0.041 H+ 1.064e-06 9.687e-07 -5.973 -6.014 -0.041
OH- 1.152e-08 1.033e-08 -7.938 -7.986 -0.048 OH- 1.152e-08 1.033e-08 -7.938 -7.986 -0.048
H2O 5.551e+01 9.994e-01 1.744 0.000 0.000 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000
C(-4) 7.846e-04 C(-4) 7.846e-04
CH4 7.846e-04 7.866e-04 -3.105 -3.104 0.001 CH4 7.846e-04 7.866e-04 -3.105 -3.104 0.001
C(4) 2.558e-02 C(4) 2.558e-02
@ -2873,7 +2873,7 @@ O(0) 0.000e+00
CH4(g) -0.24 -3.10 -2.86 CH4 CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.77 -1.47 CO2 CO2(g) -0.31 -1.77 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2 H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.44 -4.70 -3.26 N2 N2(g) -1.44 -4.70 -3.26 N2
NH3(g) -7.47 -5.70 1.77 NH3 NH3(g) -7.47 -5.70 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2 O2(g) -70.33 -73.22 -2.89 O2

60
ex8.out
View File

@ -125,7 +125,7 @@ Zn 1.000e-07
Fix_H+ -8.00 -8.00 0.00 H+ Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -24.00 -27.15 -3.15 H2 H2(g) -24.00 -27.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -35.19 -38.08 -2.89 O2 O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2
@ -188,7 +188,7 @@ Zn 1.000e-04
Fix_H+ -8.00 -8.00 0.00 H+ Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -24.00 -27.15 -3.15 H2 H2(g) -24.00 -27.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -35.19 -38.08 -2.89 O2 O2(g) -35.19 -38.08 -2.89 O2
Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2
@ -322,7 +322,7 @@ Zn 9.967e-08
Fix_H+ -5.00 -5.00 0.00 H+ Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.19 -43.34 -3.15 H2 H2(g) -40.19 -43.34 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.84 -6.10 -3.26 N2 N2(g) -2.84 -6.10 -3.26 N2
NH3(g) -58.81 -57.04 1.77 NH3 NH3(g) -58.81 -57.04 1.77 NH3
O2(g) -2.81 -5.70 -2.89 O2 O2(g) -2.81 -5.70 -2.89 O2
@ -455,7 +455,7 @@ Zn 9.910e-08
Fix_H+ -5.25 -5.25 0.00 H+ Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.12 -43.27 -3.15 H2 H2(g) -40.12 -43.27 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.99 -6.25 -3.26 N2 N2(g) -2.99 -6.25 -3.26 N2
NH3(g) -58.78 -57.01 1.77 NH3 NH3(g) -58.78 -57.01 1.77 NH3
O2(g) -2.96 -5.85 -2.89 O2 O2(g) -2.96 -5.85 -2.89 O2
@ -588,7 +588,7 @@ Zn 9.758e-08
Fix_H+ -5.50 -5.50 0.00 H+ Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.05 -43.20 -3.15 H2 H2(g) -40.05 -43.20 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.13 -6.39 -3.26 N2 N2(g) -3.13 -6.39 -3.26 N2
NH3(g) -58.74 -56.97 1.77 NH3 NH3(g) -58.74 -56.97 1.77 NH3
O2(g) -3.10 -5.99 -2.89 O2 O2(g) -3.10 -5.99 -2.89 O2
@ -721,7 +721,7 @@ Zn 9.368e-08
Fix_H+ -5.75 -5.75 0.00 H+ Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -39.97 -43.12 -3.15 H2 H2(g) -39.97 -43.12 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.27 -6.53 -3.26 N2 N2(g) -3.27 -6.53 -3.26 N2
NH3(g) -58.71 -56.94 1.77 NH3 NH3(g) -58.71 -56.94 1.77 NH3
O2(g) -3.24 -6.13 -2.89 O2 O2(g) -3.24 -6.13 -2.89 O2
@ -854,7 +854,7 @@ Zn 8.452e-08
Fix_H+ -6.00 -6.00 0.00 H+ Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.90 -43.05 -3.15 H2 H2(g) -39.90 -43.05 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.41 -6.67 -3.26 N2 N2(g) -3.41 -6.67 -3.26 N2
NH3(g) -58.67 -56.90 1.77 NH3 NH3(g) -58.67 -56.90 1.77 NH3
O2(g) -3.38 -6.28 -2.89 O2 O2(g) -3.38 -6.28 -2.89 O2
@ -987,7 +987,7 @@ Zn 6.676e-08
Fix_H+ -6.25 -6.25 0.00 H+ Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.83 -42.98 -3.15 H2 H2(g) -39.83 -42.98 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.56 -6.82 -3.26 N2 N2(g) -3.56 -6.82 -3.26 N2
NH3(g) -58.63 -56.86 1.77 NH3 NH3(g) -58.63 -56.86 1.77 NH3
O2(g) -3.53 -6.42 -2.89 O2 O2(g) -3.53 -6.42 -2.89 O2
@ -1120,7 +1120,7 @@ Zn 4.239e-08
Fix_H+ -6.50 -6.50 0.00 H+ Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.76 -42.91 -3.15 H2 H2(g) -39.76 -42.91 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.70 -6.96 -3.26 N2 N2(g) -3.70 -6.96 -3.26 N2
NH3(g) -58.60 -56.83 1.77 NH3 NH3(g) -58.60 -56.83 1.77 NH3
O2(g) -3.67 -6.56 -2.89 O2 O2(g) -3.67 -6.56 -2.89 O2
@ -1253,7 +1253,7 @@ Zn 2.112e-08
Fix_H+ -6.75 -6.75 0.00 H+ Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.69 -42.84 -3.15 H2 H2(g) -39.69 -42.84 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.84 -7.10 -3.26 N2 N2(g) -3.84 -7.10 -3.26 N2
NH3(g) -58.56 -56.79 1.77 NH3 NH3(g) -58.56 -56.79 1.77 NH3
O2(g) -3.81 -6.70 -2.89 O2 O2(g) -3.81 -6.70 -2.89 O2
@ -1386,7 +1386,7 @@ Zn 8.799e-09
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) -3.99 -7.25 -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
@ -1519,7 +1519,7 @@ Zn 3.336e-09
Fix_H+ -7.25 -7.25 0.00 H+ Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.55 -42.70 -3.15 H2 H2(g) -39.55 -42.70 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.13 -7.39 -3.26 N2 N2(g) -4.13 -7.39 -3.26 N2
NH3(g) -58.49 -56.72 1.77 NH3 NH3(g) -58.49 -56.72 1.77 NH3
O2(g) -4.10 -6.99 -2.89 O2 O2(g) -4.10 -6.99 -2.89 O2
@ -1652,7 +1652,7 @@ Zn 1.216e-09
Fix_H+ -7.50 -7.50 0.00 H+ Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.47 -42.62 -3.15 H2 H2(g) -39.47 -42.62 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.27 -7.53 -3.26 N2 N2(g) -4.27 -7.53 -3.26 N2
NH3(g) -58.46 -56.69 1.77 NH3 NH3(g) -58.46 -56.69 1.77 NH3
O2(g) -4.24 -7.13 -2.89 O2 O2(g) -4.24 -7.13 -2.89 O2
@ -1743,7 +1743,7 @@ Hfo_w
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) = -4.965e-06 Electrical balance (eq) = -4.965e-06
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 14
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580621e+01 Total O = 5.580621e+01
@ -1785,7 +1785,7 @@ Zn 4.397e-10
Fix_H+ -7.75 -7.75 0.00 H+ Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.40 -42.55 -3.15 H2 H2(g) -39.40 -42.55 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.41 -7.67 -3.26 N2 N2(g) -4.41 -7.67 -3.26 N2
NH3(g) -58.42 -56.65 1.77 NH3 NH3(g) -58.42 -56.65 1.77 NH3
O2(g) -4.38 -7.28 -2.89 O2 O2(g) -4.38 -7.28 -2.89 O2
@ -1876,7 +1876,7 @@ Hfo_w
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) = -1.788e-08 Electrical balance (eq) = -1.788e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 14
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580622e+01 Total O = 5.580622e+01
@ -1918,7 +1918,7 @@ Zn 1.626e-10
Fix_H+ -8.00 -8.00 0.00 H+ Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.33 -42.48 -3.15 H2 H2(g) -39.33 -42.48 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.56 -7.82 -3.26 N2 N2(g) -4.56 -7.82 -3.26 N2
NH3(g) -58.38 -56.61 1.77 NH3 NH3(g) -58.38 -56.61 1.77 NH3
O2(g) -4.53 -7.42 -2.89 O2 O2(g) -4.53 -7.42 -2.89 O2
@ -2051,7 +2051,7 @@ Zn 9.969e-05
Fix_H+ -5.00 -5.00 0.00 H+ Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.19 -43.34 -3.15 H2 H2(g) -40.19 -43.34 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.84 -6.10 -3.26 N2 N2(g) -2.84 -6.10 -3.26 N2
NH3(g) -58.81 -57.04 1.77 NH3 NH3(g) -58.81 -57.04 1.77 NH3
O2(g) -2.81 -5.70 -2.89 O2 O2(g) -2.81 -5.70 -2.89 O2
@ -2184,7 +2184,7 @@ Zn 9.923e-05
Fix_H+ -5.25 -5.25 0.00 H+ Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.12 -43.27 -3.15 H2 H2(g) -40.12 -43.27 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.99 -6.25 -3.26 N2 N2(g) -2.99 -6.25 -3.26 N2
NH3(g) -58.78 -57.01 1.77 NH3 NH3(g) -58.78 -57.01 1.77 NH3
O2(g) -2.96 -5.85 -2.89 O2 O2(g) -2.96 -5.85 -2.89 O2
@ -2317,7 +2317,7 @@ Zn 9.832e-05
Fix_H+ -5.50 -5.50 0.00 H+ Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.05 -43.20 -3.15 H2 H2(g) -40.05 -43.20 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.13 -6.39 -3.26 N2 N2(g) -3.13 -6.39 -3.26 N2
NH3(g) -58.74 -56.97 1.77 NH3 NH3(g) -58.74 -56.97 1.77 NH3
O2(g) -3.10 -5.99 -2.89 O2 O2(g) -3.10 -5.99 -2.89 O2
@ -2450,7 +2450,7 @@ Zn 9.698e-05
Fix_H+ -5.75 -5.75 0.00 H+ Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -39.97 -43.12 -3.15 H2 H2(g) -39.97 -43.12 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.27 -6.53 -3.26 N2 N2(g) -3.27 -6.53 -3.26 N2
NH3(g) -58.71 -56.94 1.77 NH3 NH3(g) -58.71 -56.94 1.77 NH3
O2(g) -3.24 -6.13 -2.89 O2 O2(g) -3.24 -6.13 -2.89 O2
@ -2583,7 +2583,7 @@ Zn 9.549e-05
Fix_H+ -6.00 -6.00 0.00 H+ Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.90 -43.05 -3.15 H2 H2(g) -39.90 -43.05 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.41 -6.67 -3.26 N2 N2(g) -3.41 -6.67 -3.26 N2
NH3(g) -58.67 -56.90 1.77 NH3 NH3(g) -58.67 -56.90 1.77 NH3
O2(g) -3.38 -6.28 -2.89 O2 O2(g) -3.38 -6.28 -2.89 O2
@ -2716,7 +2716,7 @@ Zn 9.374e-05
Fix_H+ -6.25 -6.25 0.00 H+ Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.83 -42.98 -3.15 H2 H2(g) -39.83 -42.98 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.56 -6.82 -3.26 N2 N2(g) -3.56 -6.82 -3.26 N2
NH3(g) -58.63 -56.86 1.77 NH3 NH3(g) -58.63 -56.86 1.77 NH3
O2(g) -3.53 -6.42 -2.89 O2 O2(g) -3.53 -6.42 -2.89 O2
@ -2849,7 +2849,7 @@ Zn 9.074e-05
Fix_H+ -6.50 -6.50 0.00 H+ Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.76 -42.91 -3.15 H2 H2(g) -39.76 -42.91 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.70 -6.96 -3.26 N2 N2(g) -3.70 -6.96 -3.26 N2
NH3(g) -58.60 -56.83 1.77 NH3 NH3(g) -58.60 -56.83 1.77 NH3
O2(g) -3.67 -6.56 -2.89 O2 O2(g) -3.67 -6.56 -2.89 O2
@ -2982,7 +2982,7 @@ Zn 8.483e-05
Fix_H+ -6.75 -6.75 0.00 H+ Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.69 -42.84 -3.15 H2 H2(g) -39.69 -42.84 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.84 -7.10 -3.26 N2 N2(g) -3.84 -7.10 -3.26 N2
NH3(g) -58.56 -56.79 1.77 NH3 NH3(g) -58.56 -56.79 1.77 NH3
O2(g) -3.81 -6.70 -2.89 O2 O2(g) -3.81 -6.70 -2.89 O2
@ -3115,7 +3115,7 @@ 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) -3.98 -7.24 -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
@ -3248,7 +3248,7 @@ Zn 6.245e-05
Fix_H+ -7.25 -7.25 0.00 H+ Fix_H+ -7.25 -7.25 0.00 H+
H2(g) -39.55 -42.70 -3.15 H2 H2(g) -39.55 -42.70 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.13 -7.39 -3.26 N2 N2(g) -4.13 -7.39 -3.26 N2
NH3(g) -58.49 -56.72 1.77 NH3 NH3(g) -58.49 -56.72 1.77 NH3
O2(g) -4.10 -6.99 -2.89 O2 O2(g) -4.10 -6.99 -2.89 O2
@ -3381,7 +3381,7 @@ Zn 4.942e-05
Fix_H+ -7.50 -7.50 0.00 H+ Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.47 -42.62 -3.15 H2 H2(g) -39.47 -42.62 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.27 -7.53 -3.26 N2 N2(g) -4.27 -7.53 -3.26 N2
NH3(g) -58.46 -56.69 1.77 NH3 NH3(g) -58.46 -56.69 1.77 NH3
O2(g) -4.24 -7.13 -2.89 O2 O2(g) -4.24 -7.13 -2.89 O2
@ -3514,7 +3514,7 @@ Zn 3.750e-05
Fix_H+ -7.75 -7.75 0.00 H+ Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.40 -42.55 -3.15 H2 H2(g) -39.40 -42.55 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.41 -7.67 -3.26 N2 N2(g) -4.41 -7.67 -3.26 N2
NH3(g) -58.42 -56.65 1.77 NH3 NH3(g) -58.42 -56.65 1.77 NH3
O2(g) -4.38 -7.28 -2.89 O2 O2(g) -4.38 -7.28 -2.89 O2
@ -3647,7 +3647,7 @@ Zn 2.761e-05
Fix_H+ -8.00 -8.00 0.00 H+ Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.33 -42.48 -3.15 H2 H2(g) -39.33 -42.48 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.55 -7.81 -3.26 N2 N2(g) -4.55 -7.81 -3.26 N2
NH3(g) -58.38 -56.61 1.77 NH3 NH3(g) -58.38 -56.61 1.77 NH3
O2(g) -4.53 -7.42 -2.89 O2 O2(g) -4.53 -7.42 -2.89 O2

50
ex9.out
View File

@ -177,7 +177,7 @@ Initial solution 1.
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) = -1.911e-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
Total O = 5.550676e+01 Total O = 5.550676e+01
@ -189,7 +189,7 @@ Initial solution 1.
OH- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046 OH- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046
H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045
@ -210,7 +210,7 @@ O(0) 5.466e-04
Phase SI log IAP log KT Phase SI log IAP log KT
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -277,7 +277,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07
H+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040 H+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040
OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045
@ -313,7 +313,7 @@ O(0) 5.466e-04
Goethite 6.64 5.64 -1.00 Fe_triOOH Goethite 6.64 5.64 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -374,7 +374,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
H+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040 H+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040
OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045
@ -410,7 +410,7 @@ O(0) 5.466e-04
Goethite 6.65 5.65 -1.00 Fe_triOOH Goethite 6.65 5.65 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -471,7 +471,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07
H+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040 H+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040
OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045
@ -507,7 +507,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -568,7 +568,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07
H+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040 H+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040
OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045
@ -604,7 +604,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -665,7 +665,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07
H+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040 H+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040
OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045
@ -701,7 +701,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -762,7 +762,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07
H+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040 H+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040
OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045
@ -798,7 +798,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -859,7 +859,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07
H+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040 H+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040
OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045
@ -895,7 +895,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -956,7 +956,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07
H+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040 H+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040
OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045
@ -992,7 +992,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -1053,7 +1053,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07
H+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040 H+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040
OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045
@ -1089,7 +1089,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -1150,7 +1150,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07
H+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040 H+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040
OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045
@ -1186,7 +1186,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2
@ -1247,7 +1247,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07
H+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040 H+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040
OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046
H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046
Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045
@ -1283,7 +1283,7 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2 H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl Halite -5.66 -4.08 1.58 NaCl
O2(g) -0.67 -3.56 -2.89 O2 O2(g) -0.67 -3.56 -2.89 O2