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Adding all files from phreeqc using ../database




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
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
CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001
C(4) 7.864e-03
@ -168,7 +168,7 @@ O(0) 1.243e-38
CH4(g) -72.30 -75.16 -2.86 CH4
CO2(g) -2.33 -3.80 -1.47 CO2
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
-----------------------------------------
@ -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
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
CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003
C(4) 5.392e-02
@ -248,7 +248,7 @@ O(0) 0.000e+00
CH4(g) -18.30 -21.16 -2.86 CH4
CO2(g) -0.01 -1.48 -1.47 CO2
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
------------------

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
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+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
@ -116,7 +116,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
@ -174,7 +174,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
-------------------------------------------------------
@ -246,7 +246,7 @@ X 1.100e-03 mol
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
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+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
@ -268,7 +268,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
@ -373,7 +373,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
NH3(g) -66.89 -65.12 1.77 NH3
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
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 1.154e-03 -2.921 -2.938 -0.017
H(0) 0.000e+00
@ -467,7 +467,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
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
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 1.154e-03 -2.921 -2.938 -0.017
H(0) 0.000e+00
@ -560,7 +560,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
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
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+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
@ -658,7 +658,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
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
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+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
@ -746,7 +746,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
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
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+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
@ -833,7 +833,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
------------------
@ -905,7 +905,7 @@ Initial solution 1. Initial solution for column
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
@ -936,7 +936,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
-------------------------------------------------------
@ -995,7 +995,7 @@ X 1.100e-03 mol
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
@ -1033,7 +1033,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
NH3(g) -66.89 -65.12 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000
K 2.000e-04
@ -1120,7 +1120,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
NH3(g) -66.89 -65.12 1.77 NH3
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
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 1.777e-06 -5.733 -5.750 -0.017
H(0) 0.000e+00
@ -1408,7 +1408,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
N2(g) -15.80 -19.06 -3.26 N2
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
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 6.540e-04 -3.167 -3.184 -0.017
H(0) 0.000e+00
@ -1697,7 +1697,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
N2(g) -16.53 -19.79 -3.26 N2
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
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+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
@ -1991,7 +1991,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
N2(g) -19.03 -22.29 -3.26 N2
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
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+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
@ -2285,7 +2285,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
N2(g) -22.42 -25.68 -3.26 N2
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
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+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
@ -2579,7 +2579,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
N2(g) -26.20 -29.46 -3.26 N2
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
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+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
@ -2873,7 +2873,7 @@ O(0) 5.352e-04
Phase SI log IAP log KT
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
N2(g) -30.17 -33.43 -3.26 N2
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
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 9.576e-04 -3.000 -3.019 -0.019
H(0) 0.000e+00
@ -94,7 +94,7 @@ O(0) 5.111e-04
Phase SI log IAP log KT
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
O2(g) -0.70 -3.59 -2.89 O2
@ -147,7 +147,7 @@ Initial solution 1.
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03
@ -175,7 +175,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT
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
-------------------------------------------------------
@ -231,7 +231,7 @@ X 1.000e-03 mol
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03
@ -266,7 +266,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT
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
NH3(g) -66.93 -65.16 1.77 NH3
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
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 9.576e-04 -3.000 -3.019 -0.019
H(0) 0.000e+00
@ -94,7 +94,7 @@ O(0) 5.111e-04
Phase SI log IAP log KT
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
O2(g) -0.70 -3.59 -2.89 O2
@ -147,7 +147,7 @@ Initial solution 1.
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03
@ -175,7 +175,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT
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
-------------------------------------------------------
@ -231,7 +231,7 @@ X 1.000e-03 mol
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03
@ -266,7 +266,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT
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
NH3(g) -66.93 -65.16 1.77 NH3
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
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 9.576e-04 -3.000 -3.019 -0.019
H(0) 0.000e+00
@ -94,7 +94,7 @@ O(0) 5.111e-04
Phase SI log IAP log KT
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
O2(g) -0.70 -3.59 -2.89 O2
@ -147,7 +147,7 @@ Initial solution 1.
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03
@ -175,7 +175,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT
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
-------------------------------------------------------
@ -231,7 +231,7 @@ X 1.000e-03 mol
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
K 1.000e-03
@ -266,7 +266,7 @@ O(0) 5.112e-04
Phase SI log IAP log KT
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
NH3(g) -66.93 -65.16 1.77 NH3
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
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
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
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
-----------------------------Solution composition------------------------------
@ -362,11 +362,11 @@ S(6) 4.725e-03
As_native -80.68 -93.21 -12.53 As
Brucite -6.63 10.21 16.84 Mg(OH)2
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
Claudetite -61.36 -62.70 -1.34 As2O3
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
Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O
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
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
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000
C(4) 1.096e-05
@ -590,7 +590,7 @@ S(6) 2.351e-04
Epsomite -6.09 -8.23 -2.14 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
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
Halite -9.40 -7.82 1.58 NaCl
Huntite -37.20 -67.16 -29.97 CaMg3(CO3)4
@ -621,9 +621,9 @@ Using pure phase assemblage 0.
Moles in assemblage
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
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------------------------------
@ -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
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
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001
C(4) 7.120e-03
@ -721,15 +721,15 @@ S(6) 2.351e-04
Aragonite -0.14 -8.48 -8.34 CaCO3
Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O
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
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
Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
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
Halite -9.46 -7.87 1.58 NaCl
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
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
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
@ -968,7 +968,7 @@ S(6) 2.350e-04
Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O
Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O
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
Halite -7.56 -5.98 1.58 NaCl
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
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------------------------------
@ -1099,7 +1099,7 @@ X 1.000e+00 mol
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
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
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
@ -1185,12 +1185,12 @@ S(6) 2.347e-04
CH4(g) -142.16 -145.02 -2.86 CH4
Claudetite -73.51 -74.85 -1.34 As2O3
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
Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O
Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O
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
Halite -7.59 -6.01 1.58 NaCl
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
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
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
@ -1412,7 +1412,7 @@ S(6) 2.318e-04
Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O
Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O
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
Halite -7.63 -6.05 1.58 NaCl
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
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------------------------------
@ -1503,10 +1503,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 2.972e-01 5.944e-01 5.944e-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
HX 4.756e-06 4.756e-06 4.756e-06 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
NaX 1.106e-01 1.106e-01 1.106e-01 -0.000
HX 4.756e-06 4.756e-06 4.756e-06 -0.000
-----------------------------Solution composition------------------------------
@ -1543,7 +1543,7 @@ X 1.000e+00 mol
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
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
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
@ -1629,12 +1629,12 @@ S(6) 2.072e-04
CH4(g) -141.16 -144.02 -2.86 CH4
Claudetite -73.01 -74.35 -1.34 As2O3
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
Epsomite -5.44 -7.58 -2.14 MgSO4:7H2O
Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O
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
Halite -7.74 -6.15 1.58 NaCl
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
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
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
@ -1856,7 +1856,7 @@ S(6) 1.889e-04
Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O
Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O
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
Halite -8.15 -6.57 1.58 NaCl
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
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------------------------------
@ -1947,10 +1947,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.292e-01 6.584e-01 6.584e-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
HX 8.461e-06 8.461e-06 8.461e-06 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
NaX 4.301e-03 4.301e-03 4.301e-03 -0.000
HX 8.461e-06 8.461e-06 8.461e-06 -0.000
-----------------------------Solution composition------------------------------
@ -1987,7 +1987,7 @@ X 1.000e+00 mol
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
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
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
@ -2073,12 +2073,12 @@ S(6) 2.190e-04
CH4(g) -140.71 -143.57 -2.86 CH4
Claudetite -72.28 -73.62 -1.34 As2O3
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
Epsomite -4.86 -7.00 -2.14 MgSO4:7H2O
Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O
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
Halite -8.86 -7.28 1.58 NaCl
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
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
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
@ -2300,7 +2300,7 @@ S(6) 2.323e-04
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O
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
Halite -9.33 -7.74 1.58 NaCl
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
Temperature (deg C) = 25.000
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
Total H = 1.110125e+02
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
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
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
@ -2522,7 +2522,7 @@ S(6) 2.347e-04
Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
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
Halite -9.44 -7.86 1.58 NaCl
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
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
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
@ -2744,7 +2744,7 @@ S(6) 2.351e-04
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
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
Halite -9.45 -7.87 1.58 NaCl
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
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
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
@ -2966,7 +2966,7 @@ S(6) 2.351e-04
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
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
Halite -9.46 -7.87 1.58 NaCl
Huntite -4.32 -34.29 -29.97 CaMg3(CO3)4

720
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8
ex16.out
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@ -99,7 +99,7 @@ Initial solution 1.
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
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
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
@ -165,7 +165,7 @@ Si 2.730e-04
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
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
O2(g) -42.39 -45.28 -2.89 O2
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
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
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
@ -280,7 +280,7 @@ Si 4.100e-04
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
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
O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2

2
ex17.out
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@ -174,7 +174,7 @@ S(6) 1.527e-02
Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2
Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O
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
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
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
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
@ -212,7 +212,7 @@ S(6) 1.600e-04
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
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
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
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
Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O
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
Halite -5.13 -3.47 1.66 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS

390
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14
ex2.sel
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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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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

28
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@ -70,8 +70,8 @@ Initial solution 1. Pure water
Log Log Log
Species Molality Activity Molality Activity Gamma
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
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
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25
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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000
C(4) 3.622e-03
@ -163,7 +163,7 @@ O(0) 0.000e+00
CH4(g) -26.71 -29.57 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2
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
------------------
@ -459,7 +459,7 @@ Si 2.215e-05
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
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
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.65 -63.54 -2.89 O2
@ -504,8 +504,8 @@ Using pure phase assemblage 1.
Moles in assemblage
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
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
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
-----------------------------Solution composition------------------------------
@ -610,15 +610,15 @@ Si 2.215e-05
Anhydrite -0.89 -5.25 -4.36 CaSO4
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
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
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
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
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.64 -63.53 -2.89 O2
@ -662,7 +662,7 @@ Using pure phase assemblage 2.
Moles in assemblage
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------------------------------
@ -767,7 +767,7 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4
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
Chalcedony -1.08 -4.63 -3.55 SiO2
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
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
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
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.65 -63.54 -2.89 O2

12
ex4.out
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@ -95,7 +95,7 @@ Initial solution 1. Precipitation from Central Oklahoma
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
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
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
@ -162,7 +162,7 @@ S(6) 1.353e-05
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
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
NH3(g) -11.35 -9.58 1.77 NH3
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
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
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
C(4) 2.183e-04
@ -306,7 +306,7 @@ S(6) 2.706e-04
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
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
Halite -9.41 -7.83 1.58 NaCl
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
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
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
C(4) 2.183e-04
@ -461,7 +461,7 @@ S(6) 2.706e-04
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
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
Halite -9.41 -7.83 1.58 NaCl
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
Species Molality Activity Molality Activity Gamma
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
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
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25
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
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
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
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------------------------------
@ -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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
CH4 5.403e-08 5.405e-08 -7.267 -7.267 0.000
C(4) 9.803e-04
@ -233,21 +233,21 @@ S(6) 6.057e-08
Anhydrite -6.35 -10.71 -4.36 CaSO4
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
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
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
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
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -3.59 -8.23 -4.65 FeS
Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O
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
Sulfur -8.19 -3.30 4.88 S
@ -278,11 +278,11 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Moles in assemblage
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
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
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------------------------------
@ -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
Temperature (deg C) = 25.000
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
Total H = 1.110122e+02
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
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
CH4 2.240e-12 2.242e-12 -11.650 -11.649 0.000
C(4) 7.859e-04
@ -404,7 +404,7 @@ S(6) 5.333e-04
Anhydrite -2.24 -6.60 -4.36 CaSO4
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
CO2(g) -3.50 -4.97 -1.47 CO2
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
Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O
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
Halite -8.24 -6.66 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.41 -9.06 -4.65 FeS
Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O
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
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
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
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------------------------------
@ -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
Temperature (deg C) = 25.000
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
Total H = 1.110111e+02
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
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
CH4 2.129e-13 2.135e-13 -12.672 -12.671 0.001
C(4) 5.424e-04
@ -584,14 +584,14 @@ S(6) 2.667e-03
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O
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
Halite -6.89 -5.30 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
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
Sulfur -7.17 -2.29 4.88 S
@ -622,11 +622,11 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Moles in assemblage
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
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
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------------------------------
@ -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
Temperature (deg C) = 25.000
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
Total H = 1.110098e+02
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
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
CH4 7.696e-14 7.735e-14 -13.114 -13.112 0.002
C(4) 4.540e-04
@ -748,22 +748,22 @@ S(6) 5.333e-03
Anhydrite -0.87 -5.23 -4.36 CaSO4
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
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
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
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
Halite -6.32 -4.73 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O
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
Sulfur -7.09 -2.21 4.88 S
@ -794,11 +794,11 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Moles in assemblage
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
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
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -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
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------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
Temperature (deg C) = 25.000
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
Total H = 1.109631e+02
Total O = 5.555309e+01
@ -920,22 +920,22 @@ S(6) 1.767e-02
Anhydrite -0.22 -4.58 -4.36 CaSO4
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
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.54 -9.46 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
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
Halite -5.00 -3.42 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O
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
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 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 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
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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
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
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
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
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
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
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
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 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 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 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 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 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 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

156
ex7.out
View File

@ -78,8 +78,8 @@ Initial solution 1.
Log Log Log
Species Molality Activity Molality Activity Gamma
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
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
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25
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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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
CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001
C(4) 6.071e-03
@ -171,7 +171,7 @@ O(0) 0.000e+00
CH4(g) -26.20 -29.06 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
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
------------------
@ -241,7 +241,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Total CO2 (mol/kg) = 6.571e-03
Temperature (deg C) = 25.000
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
Total H = 1.110146e+02
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
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
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001
C(4) 6.571e-03
@ -290,7 +290,7 @@ O(0) 0.000e+00
CH4(g) -0.44 -3.30 -2.86 CH4
CO2(g) -1.35 -2.82 -1.47 CO2
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
NH3(g) -8.38 -6.61 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110169e+02
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
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
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001
C(4) 7.071e-03
@ -387,7 +387,7 @@ O(0) 0.000e+00
CH4(g) -0.14 -3.00 -2.86 CH4
CO2(g) -1.25 -2.71 -1.47 CO2
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
NH3(g) -8.18 -6.41 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110187e+02
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
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
CH4 1.420e-03 1.422e-03 -2.848 -2.847 0.001
C(4) 7.565e-03
@ -499,7 +499,7 @@ O(0) 0.000e+00
CH4(g) 0.01 -2.85 -2.86 CH4
CO2(g) -1.16 -2.63 -1.47 CO2
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
NH3(g) -8.09 -6.32 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110189e+02
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
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
CH4 1.404e-03 1.406e-03 -2.853 -2.852 0.001
C(4) 8.023e-03
@ -611,7 +611,7 @@ O(0) 0.000e+00
CH4(g) 0.01 -2.85 -2.86 CH4
CO2(g) -1.09 -2.56 -1.47 CO2
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
NH3(g) -8.02 -6.25 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110195e+02
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
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
CH4 1.344e-03 1.347e-03 -2.871 -2.871 0.001
C(4) 9.733e-03
@ -723,7 +723,7 @@ O(0) 0.000e+00
CH4(g) -0.01 -2.87 -2.86 CH4
CO2(g) -0.91 -2.38 -1.47 CO2
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
NH3(g) -7.89 -6.12 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110207e+02
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
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
CH4 1.246e-03 1.248e-03 -2.905 -2.904 0.001
C(4) 1.261e-02
@ -835,7 +835,7 @@ O(0) 0.000e+00
CH4(g) -0.04 -2.90 -2.86 CH4
CO2(g) -0.72 -2.18 -1.47 CO2
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
NH3(g) -7.76 -5.99 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110231e+02
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
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
CH4 1.109e-03 1.111e-03 -2.955 -2.954 0.001
C(4) 1.661e-02
@ -947,7 +947,7 @@ O(0) 0.000e+00
CH4(g) -0.09 -2.95 -2.86 CH4
CO2(g) -0.54 -2.01 -1.47 CO2
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
NH3(g) -7.63 -5.86 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110272e+02
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
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
CH4 9.712e-04 9.734e-04 -3.013 -3.012 0.001
C(4) 2.054e-02
@ -1059,7 +1059,7 @@ O(0) 0.000e+00
CH4(g) -0.15 -3.01 -2.86 CH4
CO2(g) -0.42 -1.89 -1.47 CO2
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
NH3(g) -7.54 -5.77 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110340e+02
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
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
CH4 8.781e-04 8.802e-04 -3.056 -3.055 0.001
C(4) 2.308e-02
@ -1171,7 +1171,7 @@ O(0) 0.000e+00
CH4(g) -0.20 -3.06 -2.86 CH4
CO2(g) -0.36 -1.83 -1.47 CO2
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
NH3(g) -7.50 -5.73 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110473e+02
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
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
CH4 8.246e-04 8.266e-04 -3.084 -3.083 0.001
C(4) 2.450e-02
@ -1283,7 +1283,7 @@ O(0) 0.000e+00
CH4(g) -0.22 -3.08 -2.86 CH4
CO2(g) -0.33 -1.80 -1.47 CO2
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
NH3(g) -7.48 -5.71 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110737e+02
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
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
CH4 7.973e-04 7.993e-04 -3.098 -3.097 0.001
C(4) 2.520e-02
@ -1395,7 +1395,7 @@ O(0) 0.000e+00
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.78 -1.47 CO2
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
NH3(g) -7.48 -5.71 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.111262e+02
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
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
CH4 7.837e-04 7.857e-04 -3.106 -3.105 0.001
C(4) 2.556e-02
@ -1507,7 +1507,7 @@ O(0) 0.000e+00
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.77 -1.47 CO2
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
NH3(g) -7.48 -5.71 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110125e+02
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
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
CH4 7.871e-07 7.884e-07 -6.104 -6.103 0.001
C(4) 4.930e-03
@ -1641,7 +1641,7 @@ O(0) 0.000e+00
CH4(g) -3.24 -6.10 -2.86 CH4
CO2(g) -2.76 -4.22 -1.47 CO2
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
NH3(g) -9.17 -7.40 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110127e+02
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
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
CH4 1.574e-06 1.577e-06 -5.803 -5.802 0.001
C(4) 4.972e-03
@ -1753,7 +1753,7 @@ O(0) 0.000e+00
CH4(g) -2.94 -5.80 -2.86 CH4
CO2(g) -2.65 -4.12 -1.47 CO2
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
NH3(g) -8.95 -7.18 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110128e+02
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
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
CH4 2.361e-06 2.365e-06 -5.627 -5.626 0.001
C(4) 5.006e-03
@ -1865,7 +1865,7 @@ O(0) 0.000e+00
CH4(g) -2.77 -5.63 -2.86 CH4
CO2(g) -2.57 -4.04 -1.47 CO2
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
NH3(g) -8.82 -7.05 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110129e+02
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
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
CH4 3.148e-06 3.154e-06 -5.502 -5.501 0.001
C(4) 5.036e-03
@ -1977,7 +1977,7 @@ O(0) 0.000e+00
CH4(g) -2.64 -5.50 -2.86 CH4
CO2(g) -2.50 -3.96 -1.47 CO2
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
NH3(g) -8.74 -6.97 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110133e+02
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
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
CH4 6.296e-06 6.307e-06 -5.201 -5.200 0.001
C(4) 5.135e-03
@ -2089,7 +2089,7 @@ O(0) 0.000e+00
CH4(g) -2.34 -5.20 -2.86 CH4
CO2(g) -2.29 -3.76 -1.47 CO2
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
NH3(g) -8.56 -6.79 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110142e+02
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
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
CH4 1.259e-05 1.261e-05 -4.900 -4.899 0.001
C(4) 5.299e-03
@ -2201,7 +2201,7 @@ O(0) 0.000e+00
CH4(g) -2.04 -4.90 -2.86 CH4
CO2(g) -2.04 -3.51 -1.47 CO2
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
NH3(g) -8.39 -6.62 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110160e+02
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
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
CH4 2.517e-05 2.522e-05 -4.599 -4.598 0.001
C(4) 5.605e-03
@ -2313,7 +2313,7 @@ O(0) 0.000e+00
CH4(g) -1.74 -4.60 -2.86 CH4
CO2(g) -1.77 -3.24 -1.47 CO2
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
NH3(g) -8.23 -6.46 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110195e+02
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
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
CH4 5.033e-05 5.042e-05 -4.298 -4.297 0.001
C(4) 6.217e-03
@ -2421,11 +2421,11 @@ O(0) 0.000e+00
Phase SI log IAP log KT
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
CO2(g) -1.48 -2.95 -1.47 CO2
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
NH3(g) -8.07 -6.30 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110264e+02
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
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
CH4 9.827e-05 9.844e-05 -4.008 -4.007 0.001
C(4) 7.416e-03
@ -2537,7 +2537,7 @@ O(0) 0.000e+00
CH4(g) -1.15 -4.01 -2.86 CH4
CO2(g) -1.20 -2.67 -1.47 CO2
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
NH3(g) -7.92 -6.15 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110405e+02
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
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
CH4 1.964e-04 1.968e-04 -3.707 -3.706 0.001
C(4) 9.953e-03
@ -2649,7 +2649,7 @@ O(0) 0.000e+00
CH4(g) -0.85 -3.71 -2.86 CH4
CO2(g) -0.90 -2.37 -1.47 CO2
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
NH3(g) -7.77 -6.00 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110691e+02
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
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
CH4 3.926e-04 3.934e-04 -3.406 -3.405 0.001
C(4) 1.515e-02
@ -2761,7 +2761,7 @@ O(0) 0.000e+00
CH4(g) -0.55 -3.41 -2.86 CH4
CO2(g) -0.60 -2.07 -1.47 CO2
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
NH3(g) -7.62 -5.85 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.111262e+02
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
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
CH4 7.846e-04 7.866e-04 -3.105 -3.104 0.001
C(4) 2.558e-02
@ -2873,7 +2873,7 @@ O(0) 0.000e+00
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.77 -1.47 CO2
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
NH3(g) -7.47 -5.70 1.77 NH3
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+
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
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+
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
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+
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
NH3(g) -58.81 -57.04 1.77 NH3
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+
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
NH3(g) -58.78 -57.01 1.77 NH3
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+
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
NH3(g) -58.74 -56.97 1.77 NH3
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+
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
NH3(g) -58.71 -56.94 1.77 NH3
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+
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
NH3(g) -58.67 -56.90 1.77 NH3
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+
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
NH3(g) -58.63 -56.86 1.77 NH3
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+
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
NH3(g) -58.60 -56.83 1.77 NH3
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+
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
NH3(g) -58.56 -56.79 1.77 NH3
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+
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
NH3(g) -58.53 -56.76 1.77 NH3
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+
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
NH3(g) -58.49 -56.72 1.77 NH3
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+
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
NH3(g) -58.46 -56.69 1.77 NH3
O2(g) -4.24 -7.13 -2.89 O2
@ -1743,7 +1743,7 @@ Hfo_w
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
Total O = 5.580621e+01
@ -1785,7 +1785,7 @@ Zn 4.397e-10
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.40 -42.55 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.41 -7.67 -3.26 N2
NH3(g) -58.42 -56.65 1.77 NH3
O2(g) -4.38 -7.28 -2.89 O2
@ -1876,7 +1876,7 @@ Hfo_w
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
Total O = 5.580622e+01
@ -1918,7 +1918,7 @@ Zn 1.626e-10
Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.33 -42.48 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.56 -7.82 -3.26 N2
NH3(g) -58.38 -56.61 1.77 NH3
O2(g) -4.53 -7.42 -2.89 O2
@ -2051,7 +2051,7 @@ Zn 9.969e-05
Fix_H+ -5.00 -5.00 0.00 H+
H2(g) -40.19 -43.34 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.84 -6.10 -3.26 N2
NH3(g) -58.81 -57.04 1.77 NH3
O2(g) -2.81 -5.70 -2.89 O2
@ -2184,7 +2184,7 @@ Zn 9.923e-05
Fix_H+ -5.25 -5.25 0.00 H+
H2(g) -40.12 -43.27 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.99 -6.25 -3.26 N2
NH3(g) -58.78 -57.01 1.77 NH3
O2(g) -2.96 -5.85 -2.89 O2
@ -2317,7 +2317,7 @@ Zn 9.832e-05
Fix_H+ -5.50 -5.50 0.00 H+
H2(g) -40.05 -43.20 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.13 -6.39 -3.26 N2
NH3(g) -58.74 -56.97 1.77 NH3
O2(g) -3.10 -5.99 -2.89 O2
@ -2450,7 +2450,7 @@ Zn 9.698e-05
Fix_H+ -5.75 -5.75 0.00 H+
H2(g) -39.97 -43.12 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.27 -6.53 -3.26 N2
NH3(g) -58.71 -56.94 1.77 NH3
O2(g) -3.24 -6.13 -2.89 O2
@ -2583,7 +2583,7 @@ Zn 9.549e-05
Fix_H+ -6.00 -6.00 0.00 H+
H2(g) -39.90 -43.05 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.41 -6.67 -3.26 N2
NH3(g) -58.67 -56.90 1.77 NH3
O2(g) -3.38 -6.28 -2.89 O2
@ -2716,7 +2716,7 @@ Zn 9.374e-05
Fix_H+ -6.25 -6.25 0.00 H+
H2(g) -39.83 -42.98 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.56 -6.82 -3.26 N2
NH3(g) -58.63 -56.86 1.77 NH3
O2(g) -3.53 -6.42 -2.89 O2
@ -2849,7 +2849,7 @@ Zn 9.074e-05
Fix_H+ -6.50 -6.50 0.00 H+
H2(g) -39.76 -42.91 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.70 -6.96 -3.26 N2
NH3(g) -58.60 -56.83 1.77 NH3
O2(g) -3.67 -6.56 -2.89 O2
@ -2982,7 +2982,7 @@ Zn 8.483e-05
Fix_H+ -6.75 -6.75 0.00 H+
H2(g) -39.69 -42.84 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.84 -7.10 -3.26 N2
NH3(g) -58.56 -56.79 1.77 NH3
O2(g) -3.81 -6.70 -2.89 O2
@ -3115,7 +3115,7 @@ Zn 7.501e-05
Fix_H+ -7.00 -7.00 0.00 H+
H2(g) -39.62 -42.77 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.98 -7.24 -3.26 N2
NH3(g) -58.53 -56.76 1.77 NH3
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+
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
NH3(g) -58.49 -56.72 1.77 NH3
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+
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
NH3(g) -58.46 -56.69 1.77 NH3
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+
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
NH3(g) -58.42 -56.65 1.77 NH3
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+
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
NH3(g) -58.38 -56.61 1.77 NH3
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
Temperature (deg C) = 25.000
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
Total H = 1.110124e+02
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
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 9.171e-03 -1.991 -2.038 -0.046
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
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
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
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 9.171e-03 -1.991 -2.038 -0.046
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
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
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
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 9.171e-03 -1.991 -2.038 -0.046
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
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
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
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 9.171e-03 -1.991 -2.038 -0.046
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
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
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
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 9.171e-03 -1.991 -2.038 -0.046
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
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
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
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 9.171e-03 -1.991 -2.038 -0.046
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
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
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
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 9.172e-03 -1.991 -2.038 -0.046
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
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
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
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 9.172e-03 -1.991 -2.038 -0.046
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
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
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
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 9.172e-03 -1.991 -2.038 -0.046
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
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
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
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 9.172e-03 -1.991 -2.038 -0.046
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
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
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
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 9.172e-03 -1.991 -2.038 -0.046
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
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
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
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 9.172e-03 -1.991 -2.038 -0.046
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
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
O2(g) -0.67 -3.56 -2.89 O2