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output for version 4267.

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

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

58
ex11.out
View File

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

6
ex12.sel
View File

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

22
ex12a.sel
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@ -19,16 +19,16 @@
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346725e-04
0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346724e-04
1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05
3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05
3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523711e-05 -3.731213350981e-05
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596726e-05 -1.979378199420e-05
5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06
6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07
7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08
8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09
9.5 1.396593677778e-07 1.396593921610e-07 2.399999986047e+01 2.055609847093e-03
9.5 1.396593677778e-07 1.396593921609e-07 2.399999986047e+01 2.055609847093e-03
10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03
11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02
12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02
@ -106,22 +106,22 @@
19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873125650e-08 3.939740866214e-05
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866215e-05
0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01
1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365532e-06 5.528630608452e-05
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365511e-06 5.528630608452e-05
1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359636e-06 1.472462813058e-05
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359606e-06 1.472462813059e-05
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00
3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543670e-06 -3.888438053036e-06
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543663e-06 -3.888438053035e-06
3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00
4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890135e-06 -2.576981223895e-06
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223896e-06
4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00
5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120802e-06 -5.025353109460e-07
5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01
6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01
6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08
@ -140,7 +140,7 @@
10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03
11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03
11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03
11.8333 7.572168365738e-07 7.572170191791e-07 2.399999924281e+01 1.016200278611e-02
11.8333 7.572168365738e-07 7.572170191790e-07 2.399999924281e+01 1.016200278611e-02
12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02
12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02
12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02

62
ex14.out
View File

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

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

1054
ex2.out
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File diff suppressed because it is too large Load Diff

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

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

18
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@ -132,7 +132,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04
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------------------------------
@ -247,7 +247,7 @@ S(6) 6.057e-08
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
@ -622,9 +622,9 @@ 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
@ -653,7 +653,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Iterations = 26
Total H = 1.110098e+02
Total O = 5.552735e+01
@ -748,12 +748,12 @@ 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
@ -794,7 +794,7 @@ 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
@ -920,7 +920,7 @@ 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

518
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40
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@ -1,22 +1,22 @@
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
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
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
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 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 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 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
2 react 1 -99 0 1 7.00609 10.3913 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8037 -10.6810 -14.6840
3 react 1 -99 0 1 8.2125 9.18486 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610
4 react 1 -99 0 1 9.10891 8.28844 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471
5 react 1 -99 0 1 9.3893 8.00816 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000
6 react 1 -99 0 1 8.35402 9.04333 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774
7 react 1 -99 0 1 9.06998 -3.25853 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175
8 react 1 -99 0 1 7.03143 -1.25583 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.4530 -9.9542 -13.9572
8 react 1 -99 0 2 7.10578 11.4644 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6762 -12.6792
8 react 1 -99 0 3 7.24112 -1.23087 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406
8 react 1 -99 0 4 7.45138 -1.59139 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284
8 react 1 -99 0 5 7.71458 -2.00498 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657
8 react 1 -99 0 6 7.89551 9.81121 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.6658 -3.5117 -7.5147
8 react 1 -99 0 7 8.17803 9.60406 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0728 -2.0389 -6.0419
8 react 1 -99 0 8 8.48402 -2.76934 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076
8 react 1 -99 0 9 8.77878 8.9821 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737
8 react 1 -99 0 10 9.0347 -3.37712 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871
8 react 1 -99 0 11 9.07198 8.4742 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 -0.0000 -2.1362
8 react 1 -99 0 12 9.2252 8.39644 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945
8 react 1 -99 0 13 9.30457 -3.51505 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 -0.0000 -0.7607
8 react 1 -99 0 14 9.3893 8.43754 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000

70
ex7.out
View File

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

2
ex7.sel
View File

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

66
ex8.out
View File

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

4
ex8.sel
View File

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

24
ex9.out
View File

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