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New compiler, lots of diffs in test cases.

Browse Source 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2042 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2007-05-09 21:26:19 +00:00
parent 9eb4ac7a7d
commit 8b99971aca
16 changed files with 921 additions and 918 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
ex10.out
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@ -218,7 +218,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
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) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.108 -120.105 0.003
CH4 0.000e+00 0.000e+00 -120.110 -120.107 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
@ -230,10 +230,10 @@ 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) 2.478e-39
H2 1.239e-39 1.248e-39 -38.907 -38.904 0.003
O(0) 5.310e-15
O2 2.655e-15 2.673e-15 -14.576 -14.573 0.003
H(0) 2.475e-39
H2 1.238e-39 1.246e-39 -38.907 -38.904 0.003
O(0) 5.323e-15
O2 2.662e-15 2.679e-15 -14.575 -14.572 0.003
------------------------------Saturation indices-------------------------------

24
ex11.out
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@ -223,7 +223,7 @@ 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) = 2.637e-19
Total alkalinity (eq/kg) = 2.341e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -421,7 +421,7 @@ 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) = 3.993e-19
Total alkalinity (eq/kg) = 1.722e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -512,7 +512,7 @@ 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) = 9.511e-19
Total alkalinity (eq/kg) = -2.657e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -605,11 +605,11 @@ 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) = 3.699e-20
Total alkalinity (eq/kg) = 1.393e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 1.808e-19
Electrical balance (eq) = 7.640e-19
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 6
Total H = 1.110124e+02
@ -1337,7 +1337,7 @@ 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) = -5.944e-19
Total alkalinity (eq/kg) = 4.575e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -1624,7 +1624,7 @@ 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) = 1.832e-18
Total alkalinity (eq/kg) = 1.329e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -1913,7 +1913,7 @@ 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) = 2.638e-18
Total alkalinity (eq/kg) = 2.022e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -2205,7 +2205,7 @@ 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) = 7.703e-18
Total alkalinity (eq/kg) = 6.515e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -2497,7 +2497,7 @@ 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) = 1.850e-18
Total alkalinity (eq/kg) = 1.136e-18
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
@ -2789,11 +2789,11 @@ 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) = 5.127e-19
Total alkalinity (eq/kg) = -1.095e-19
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 1.158e-15
Electrical balance (eq) = 1.161e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110124e+02

22
ex12a.sel
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@ -21,9 +21,9 @@
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 4.381717721800e-06 5.063555346725e-04
1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448176e-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 5.006313596726e-05 -1.979378199419e-05
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199419e-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
@ -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 9.000873124609e-08 3.939740866213e-05
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873127385e-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 1.040652365543e-06 5.528630608452e-05
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365543e-06 5.528630608454e-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 3.202792359624e-06 1.472462813060e-05
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359611e-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 5.217033543672e-06 -3.888438053035e-06
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543669e-06 -3.888438053034e-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 5.639365890136e-06 -2.576981223895e-06
4.16667 8.080184009388e-02 8.080184694437e-02 2.391919814987e+01 2.128765884991e+00
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890134e-06 -2.576981223895e-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 4.456249120804e-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
@ -130,7 +130,7 @@
7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09
7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557118e-02
8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02
8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984977e-07 -9.008061084843e-11
8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11
8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03
9.16667 9.420115605087e-09 9.420118494078e-09 2.399999999061e+01 4.290208467916e-03
9.5 2.409789753518e-09 2.409790536013e-09 2.399999999763e+01 2.633460429579e-03
@ -144,7 +144,7 @@
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
13.1667 6.755207229881e-05 6.755208441214e-05 2.399993244787e+01 5.382725013175e-02
13.1667 6.755207229881e-05 6.755208441215e-05 2.399993244787e+01 5.382725013175e-02
13.5 1.865949099352e-04 1.865949406769e-04 2.399981340498e+01 7.795002257855e-02
13.8333 4.931967003130e-04 4.931967745828e-04 2.399950680310e+01 1.107853267574e-01
14.1667 1.246472753669e-03 1.246472924261e-03 2.399875352688e+01 1.545304347559e-01

6
ex14.out
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@ -84,7 +84,7 @@ 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) = -8.594e-16
Electrical balance (eq) = -4.829e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Total H = 1.110158e+02
@ -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) = 8.948e-15
Electrical balance (eq) = -3.676e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110158e+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 = 24
Iterations = 12
Total H = 1.110124e+02
Total O = 5.552983e+01

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96
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 10.685 25.000 -0.2197 0.0000
1 react 1 -99 0 2 7.05329 10.6168 26.000 -0.2157 0.0000
1 react 1 -99 0 3 7.03993 10.5483 27.000 -0.2115 0.0000
1 react 1 -99 0 4 7.02667 10.4802 28.000 -0.2071 0.0000
1 react 1 -99 0 1 7.06676 10.6853 25.000 -0.2197 0.0000
1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000
1 react 1 -99 0 3 7.03993 10.5481 27.000 -0.2115 0.0000
1 react 1 -99 0 4 7.02667 10.4788 28.000 -0.2071 0.0000
1 react 1 -99 0 5 7.01353 10.4112 29.000 -0.2025 0.0000
1 react 1 -99 0 6 7.00051 10.3448 30.000 -0.1977 0.0000
1 react 1 -99 0 7 6.9876 10.2781 31.000 -0.1928 0.0000
1 react 1 -99 0 8 6.97482 10.214 32.000 -0.1877 0.0000
1 react 1 -99 0 9 6.96217 10.1439 33.000 -0.1824 0.0000
1 react 1 -99 0 10 6.94965 10.0781 34.000 -0.1769 0.0000
1 react 1 -99 0 11 6.93726 10.0148 35.000 -0.1713 0.0000
1 react 1 -99 0 12 6.925 9.94582 36.000 -0.1655 0.0000
1 react 1 -99 0 13 6.91288 9.88343 37.000 -0.1595 0.0000
1 react 1 -99 0 14 6.90089 9.81977 38.000 -0.1533 0.0000
1 react 1 -99 0 15 6.88905 9.76993 39.000 -0.1470 0.0000
1 react 1 -99 0 16 6.87734 9.69695 40.000 -0.1406 0.0000
1 react 1 -99 0 17 6.86578 9.62778 41.000 -0.1340 0.0000
1 react 1 -99 0 18 6.85435 9.56528 42.000 -0.1272 0.0000
1 react 1 -99 0 19 6.84307 9.50207 43.000 -0.1203 0.0000
1 react 1 -99 0 20 6.83193 9.44044 44.000 -0.1132 0.0000
1 react 1 -99 0 21 6.82093 9.37893 45.000 -0.1060 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 10.2773 31.000 -0.1928 0.0000
1 react 1 -99 0 8 6.97482 10.2142 32.000 -0.1877 0.0000
1 react 1 -99 0 9 6.96217 10.1447 33.000 -0.1824 0.0000
1 react 1 -99 0 10 6.94965 10.0791 34.000 -0.1769 0.0000
1 react 1 -99 0 11 6.93726 10.0131 35.000 -0.1713 0.0000
1 react 1 -99 0 12 6.925 9.94572 36.000 -0.1655 0.0000
1 react 1 -99 0 13 6.91288 9.8829 37.000 -0.1595 0.0000
1 react 1 -99 0 14 6.90089 9.73193 38.000 -0.1533 0.0000
1 react 1 -99 0 15 6.88905 9.76918 39.000 -0.1470 0.0000
1 react 1 -99 0 16 6.87734 9.69699 40.000 -0.1406 0.0000
1 react 1 -99 0 17 6.86578 9.62849 41.000 -0.1340 0.0000
1 react 1 -99 0 18 6.85435 9.56595 42.000 -0.1272 0.0000
1 react 1 -99 0 19 6.84307 9.50253 43.000 -0.1203 0.0000
1 react 1 -99 0 20 6.83193 9.44148 44.000 -0.1132 0.0000
1 react 1 -99 0 21 6.82093 9.37922 45.000 -0.1060 0.0000
1 react 1 -99 0 22 6.81008 9.31719 46.000 -0.0986 0.0000
1 react 1 -99 0 23 6.79936 9.25516 47.000 -0.0911 0.0000
1 react 1 -99 0 24 6.78879 9.2401 48.000 -0.0835 0.0000
1 react 1 -99 0 25 6.77836 9.13288 49.000 -0.0757 0.0000
1 react 1 -99 0 26 6.76807 9.07133 50.000 -0.0678 0.0000
1 react 1 -99 0 27 6.75793 9.0134 51.000 -0.0597 0.0000
1 react 1 -99 0 28 6.74792 8.95192 52.000 -0.0515 0.0000
1 react 1 -99 0 29 6.73806 8.80187 53.000 -0.0432 0.0000
1 react 1 -99 0 23 6.79936 9.25499 47.000 -0.0911 0.0000
1 react 1 -99 0 24 6.78879 9.24047 48.000 -0.0835 0.0000
1 react 1 -99 0 25 6.77836 9.1358 49.000 -0.0757 0.0000
1 react 1 -99 0 26 6.76807 9.07142 50.000 -0.0678 0.0000
1 react 1 -99 0 27 6.75793 9.01263 51.000 -0.0597 0.0000
1 react 1 -99 0 28 6.74792 8.95183 52.000 -0.0515 0.0000
1 react 1 -99 0 29 6.73806 8.89391 53.000 -0.0432 0.0000
1 react 1 -99 0 30 6.72833 8.83196 54.000 -0.0347 0.0000
1 react 1 -99 0 31 6.71874 8.77434 55.000 -0.0261 0.0000
1 react 1 -99 0 32 6.7093 8.71389 56.000 -0.0174 0.0000
1 react 1 -99 0 33 6.69999 8.65611 57.000 -0.0085 0.0000
1 react 1 -99 0 34 6.69076 8.59051 58.000 0.0000 -0.0004
1 react 1 -99 0 35 6.68054 8.53369 59.000 0.0000 -0.0095
1 react 1 -99 0 36 6.67043 8.47656 60.000 0.0000 -0.0187
1 react 1 -99 0 37 6.66041 8.33594 61.000 0.0000 -0.0280
1 react 1 -99 0 38 6.65049 8.27649 62.000 0.0000 -0.0375
1 react 1 -99 0 39 6.64066 8.30929 63.000 0.0000 -0.0471
1 react 1 -99 0 40 6.63093 8.25379 64.000 0.0000 -0.0567
1 react 1 -99 0 41 6.62129 8.20902 65.000 0.0000 -0.0665
1 react 1 -99 0 42 6.61175 8.14411 66.000 0.0000 -0.0764
1 react 1 -99 0 43 6.6023 8.09184 67.000 0.0000 -0.0864
1 react 1 -99 0 44 6.59294 8.03773 68.000 0.0000 -0.0966
1 react 1 -99 0 45 6.58367 7.98372 69.000 0.0000 -0.1068
1 react 1 -99 0 46 6.57449 7.93032 70.000 0.0000 -0.1171
1 react 1 -99 0 47 6.5654 7.87759 71.000 0.0000 -0.1276
1 react 1 -99 0 48 6.55641 7.82368 72.000 0.0000 -0.1381
1 react 1 -99 0 49 6.5475 7.76945 73.000 0.0000 -0.1488
1 react 1 -99 0 50 6.53867 7.71649 74.000 0.0000 -0.1595
1 react 1 -99 0 51 6.52994 7.66763 75.000 0.0000 -0.1704
1 react 1 -99 0 31 6.71874 8.77285 55.000 -0.0261 0.0000
1 react 1 -99 0 32 6.7093 8.71382 56.000 -0.0174 0.0000
1 react 1 -99 0 33 6.69999 8.656 57.000 -0.0085 0.0000
1 react 1 -99 0 34 6.69076 8.58995 58.000 0.0000 -0.0004
1 react 1 -99 0 35 6.68054 8.5328 59.000 0.0000 -0.0095
1 react 1 -99 0 36 6.67043 8.47709 60.000 0.0000 -0.0187
1 react 1 -99 0 37 6.66041 8.33652 61.000 0.0000 -0.0280
1 react 1 -99 0 38 6.65049 8.27471 62.000 0.0000 -0.0375
1 react 1 -99 0 39 6.64066 8.30907 63.000 0.0000 -0.0471
1 react 1 -99 0 40 6.63093 8.25377 64.000 0.0000 -0.0567
1 react 1 -99 0 41 6.62129 8.20873 65.000 0.0000 -0.0665
1 react 1 -99 0 42 6.61175 8.1443 66.000 0.0000 -0.0764
1 react 1 -99 0 43 6.6023 8.09201 67.000 0.0000 -0.0864
1 react 1 -99 0 44 6.59294 8.03821 68.000 0.0000 -0.0966
1 react 1 -99 0 45 6.58367 7.98446 69.000 0.0000 -0.1068
1 react 1 -99 0 46 6.57449 7.93047 70.000 0.0000 -0.1171
1 react 1 -99 0 47 6.5654 7.87766 71.000 0.0000 -0.1276
1 react 1 -99 0 48 6.55641 7.82434 72.000 0.0000 -0.1381
1 react 1 -99 0 49 6.5475 7.7688 73.000 0.0000 -0.1488
1 react 1 -99 0 50 6.53867 7.71746 74.000 0.0000 -0.1595
1 react 1 -99 0 51 6.52994 7.66748 75.000 0.0000 -0.1704

116
ex3.out
View File

@ -111,7 +111,7 @@ 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 = -0.981 Adjusted to redox equilibrium
pe = -0.986 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 4.826e-03
Mass of water (kg) = 1.000e+00
@ -132,8 +132,8 @@ 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) 2.514e-30
CH4 2.514e-30 2.516e-30 -29.600 -29.599 0.000
C(-4) 2.713e-30
CH4 2.713e-30 2.716e-30 -29.566 -29.566 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
@ -145,10 +145,10 @@ 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) 3.312e-16
H2 1.656e-16 1.658e-16 -15.781 -15.780 0.000
H(0) 3.376e-16
H2 1.688e-16 1.690e-16 -15.773 -15.772 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.820 -60.819 0.000
O2 0.000e+00 0.000e+00 -60.836 -60.836 0.000
------------------------------Saturation indices-------------------------------
@ -156,11 +156,11 @@ O(0) 0.000e+00
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.74 -29.60 -2.86 CH4
CH4(g) -26.71 -29.57 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2
H2(g) -12.63 -15.78 -3.15 H2
H2(g) -12.62 -15.77 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
O2(g) -57.93 -60.82 -2.89 O2
O2(g) -57.94 -60.84 -2.89 O2
------------------
End of simulation.
@ -358,7 +358,7 @@ Mixture 1.
----------------------------Description of solution----------------------------
pH = 7.351 Charge balance
pe = -1.716 Adjusted to redox equilibrium
pe = 10.486 Adjusted to redox equilibrium
Activity of water = 0.994
Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00
@ -367,7 +367,7 @@ Mixture 1.
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 13
Iterations = 15
Total H = 1.110131e+02
Total O = 5.554960e+01
@ -379,8 +379,8 @@ 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) 3.957e-25
CH4 3.957e-25 4.152e-25 -24.403 -24.382 0.021
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.017 -121.996 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
@ -400,8 +400,8 @@ 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) 7.257e-15
H2 3.628e-15 3.807e-15 -14.440 -14.419 0.021
H(0) 2.865e-39
H2 1.432e-39 1.503e-39 -38.844 -38.823 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
@ -418,12 +418,12 @@ Na 1.456e-01
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021
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 -63.567 -63.546 0.021
S(-2) 4.830e-22
HS- 3.828e-22 2.694e-22 -21.417 -21.570 -0.153
H2S 1.001e-22 1.051e-22 -21.999 -21.979 0.021
S-2 2.482e-27 7.295e-28 -26.605 -27.137 -0.532
O(0) 3.477e-15
O2 1.739e-15 1.824e-15 -14.760 -14.739 0.021
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.032 -119.184 -0.153
H2S 0.000e+00 0.000e+00 -119.614 -119.593 0.021
S-2 0.000e+00 0.000e+00 -124.220 -124.752 -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
@ -444,22 +444,22 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3
CH4(g) -21.52 -24.38 -2.86 CH4
CH4(g) -119.14 -122.00 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2
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
H2(g) -35.67 -38.82 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -20.98 -21.98 -1.00 H2S
H2S(g) -118.60 -119.59 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.65 -63.55 -2.89 O2
O2(g) -11.85 -14.74 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.59 -10.71 4.88 S
Sulfur -88.80 -83.92 4.88 S
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
------------------
@ -515,7 +515,7 @@ 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 = -1.421 Adjusted to redox equilibrium
pe = 10.750 Adjusted to redox equilibrium
Activity of water = 0.994
Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00
@ -536,8 +536,8 @@ 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) 6.982e-25
CH4 6.982e-25 7.326e-25 -24.156 -24.135 0.021
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.526 -121.505 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
@ -557,8 +557,8 @@ 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) 7.247e-15
H2 3.624e-15 3.802e-15 -14.441 -14.420 0.021
H(0) 3.293e-39
H2 1.647e-39 1.728e-39 -38.783 -38.763 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
@ -575,12 +575,12 @@ Na 1.456e-01
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128
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 -63.566 -63.545 0.021
S(-2) 1.160e-21
HS- 7.654e-22 5.386e-22 -21.116 -21.269 -0.153
H2S 3.944e-22 4.139e-22 -21.404 -21.383 0.021
S-2 2.519e-27 7.403e-28 -26.599 -27.131 -0.532
O(0) 2.631e-15
O2 1.315e-15 1.380e-15 -14.881 -14.860 0.021
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.486 -118.639 -0.153
H2S 0.000e+00 0.000e+00 -118.774 -118.753 0.021
S-2 0.000e+00 0.000e+00 -123.969 -124.501 -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
@ -601,22 +601,22 @@ 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
CH4(g) -21.28 -24.14 -2.86 CH4
CH4(g) -118.65 -121.51 -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
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -11.27 -14.42 -3.15 H2
H2(g) -35.61 -38.76 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -20.39 -21.38 -1.00 H2S
H2S(g) -117.76 -118.75 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.65 -63.55 -2.89 O2
O2(g) -11.97 -14.86 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.00 -10.11 4.88 S
Sulfur -88.02 -83.14 4.88 S
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
------------------
@ -670,7 +670,7 @@ 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 = -1.808 Adjusted to redox equilibrium
pe = 10.365 Adjusted to redox equilibrium
Activity of water = 0.994
Ionic strength = 2.088e-01
Mass of water (kg) = 1.000e+00
@ -691,8 +691,8 @@ 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) 3.290e-25
CH4 3.290e-25 3.452e-25 -24.483 -24.462 0.021
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.862 -121.841 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
@ -712,8 +712,8 @@ 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) 7.265e-15
H2 3.633e-15 3.811e-15 -14.440 -14.419 0.021
H(0) 3.285e-39
H2 1.642e-39 1.723e-39 -38.785 -38.764 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
@ -730,12 +730,12 @@ Na 1.456e-01
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021
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 -63.568 -63.547 0.021
S(-2) 3.773e-22
HS- 3.114e-22 2.191e-22 -21.507 -21.659 -0.153
H2S 6.595e-23 6.920e-23 -22.181 -22.160 0.021
S-2 2.494e-27 7.327e-28 -26.603 -27.135 -0.532
O(0) 2.645e-15
O2 1.322e-15 1.387e-15 -14.879 -14.858 0.021
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.886 -119.038 -0.153
H2S 0.000e+00 0.000e+00 -119.560 -119.539 0.021
S-2 0.000e+00 0.000e+00 -123.982 -124.514 -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
@ -756,22 +756,22 @@ 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
CH4(g) -21.60 -24.46 -2.86 CH4
CH4(g) -118.98 -121.84 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
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
H2(g) -35.61 -38.76 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -21.16 -22.16 -1.00 H2S
H2S(g) -118.54 -119.54 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.65 -63.55 -2.89 O2
O2(g) -11.97 -14.86 -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 -15.77 -10.89 4.88 S
Sulfur -88.81 -83.93 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
------------------

6
ex4.out
View File

@ -181,12 +181,12 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative
Reactant moles
H2O -1.00
H2O -1.00000
Relative
Element moles
H -2.00
O -1.00
H -2.00000
O -1.00000
-----------------------------Solution composition------------------------------

52
ex5.out
View File

@ -112,14 +112,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative
Reactant moles
O2 1.00
NaCl 0.50
O2 1.00000
NaCl 0.50000
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
@ -260,14 +260,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative
Reactant moles
O2 1.00
NaCl 0.50
O2 1.00000
NaCl 0.50000
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
@ -430,14 +430,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative
Reactant moles
O2 1.00
NaCl 0.50
O2 1.00000
NaCl 0.50000
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
@ -600,14 +600,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative
Reactant moles
O2 1.00
NaCl 0.50
O2 1.00000
NaCl 0.50000
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
@ -643,7 +643,7 @@ 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 = 25
Iterations = 26
Total H = 1.110098e+02
Total O = 5.552735e+01
@ -770,14 +770,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative
Reactant moles
O2 1.00
NaCl 0.50
O2 1.00000
NaCl 0.50000
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------

198
ex6.out
View File

@ -387,7 +387,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.187e-18
Electrical balance (eq) = -3.221e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 14
Total H = 1.110124e+02
@ -407,13 +407,13 @@ Al 5.851e-07
Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002
AlOH+2 1.286e-16 1.260e-16 -15.891 -15.900 -0.009
Al+3 1.034e-20 9.870e-21 -19.985 -20.006 -0.020
H(0) 2.272e-38
H(0) 2.271e-38
H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000
K 2.001e-05
K+ 2.001e-05 1.991e-05 -4.699 -4.701 -0.002
KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000
O(0) 6.462e-17
O2 3.231e-17 3.231e-17 -16.491 -16.491 0.000
O(0) 6.464e-17
O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000
Si 4.062e-05
H4SiO4 3.412e-05 3.412e-05 -4.467 -4.467 0.000
H3SiO4- 6.498e-06 6.464e-06 -5.187 -5.189 -0.002
@ -498,7 +498,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -2.658e-18
Electrical balance (eq) = -2.834e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Total H = 1.110123e+02
@ -518,13 +518,13 @@ Al 5.990e-08
Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006
AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023
Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
H(0) 2.270e-38
H2 1.135e-38 1.135e-38 -37.945 -37.945 0.000
H(0) 2.273e-38
H2 1.136e-38 1.136e-38 -37.944 -37.944 0.000
K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006
KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
O(0) 6.474e-17
O2 3.237e-17 3.237e-17 -16.490 -16.490 0.000
O(0) 6.456e-17
O2 3.228e-17 3.228e-17 -16.491 -16.491 0.000
Si 3.818e-04
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000
H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006
@ -537,7 +537,7 @@ Si 3.818e-04
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony 0.00 -3.55 -3.55 SiO2
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -34.80 -37.95 -3.15 H2
H2(g) -34.79 -37.94 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
@ -712,7 +712,7 @@ Kaolinite 0.00 5.71 5.71
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.183e-18
Electrical balance (eq) = -3.176e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13
Total H = 1.110124e+02
@ -803,14 +803,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -902,14 +902,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1001,14 +1001,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1100,14 +1100,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1199,14 +1199,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1298,14 +1298,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1397,14 +1397,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1496,14 +1496,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1595,14 +1595,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1694,14 +1694,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1793,14 +1793,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1831,9 +1831,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 1.982e-14
Electrical balance (eq) = -1.139e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 16
Iterations = 14
Total H = 1.110124e+02
Total O = 5.550635e+01
@ -1892,14 +1892,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -1930,7 +1930,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.763e-18
Electrical balance (eq) = -3.760e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Total H = 1.110124e+02
@ -1955,7 +1955,7 @@ H(0) 8.084e-39
K 4.273e-05
K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003
KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000
O(0) 5.103e-16
O(0) 5.104e-16
O2 2.552e-16 2.552e-16 -15.593 -15.593 0.000
Si 1.282e-04
H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000
@ -1991,14 +1991,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -2029,9 +2029,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.690e-15
Electrical balance (eq) = 5.475e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Iterations = 16
Total H = 1.110124e+02
Total O = 5.550662e+01
@ -2090,14 +2090,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative
Reactant moles
K-feldspar 1.00
K-feldspar 1.00000
Relative
Element moles
Al 1.00
K 1.00
O 8.00
Si 3.00
Al 1.00000
K 1.00000
O 8.00000
Si 3.00000
-------------------------------Phase assemblage--------------------------------
@ -2120,7 +2120,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
----------------------------Description of solution----------------------------
pH = 9.389 Charge balance
pe = 8.959 Adjusted to redox equilibrium
pe = 8.825 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.273e-04
Mass of water (kg) = 1.000e+00
@ -2128,9 +2128,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = 3.957e-17
Electrical balance (eq) = 8.598e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Iterations = 17
Total H = 1.110123e+02
Total O = 5.550698e+01
@ -2148,13 +2148,13 @@ Al 5.990e-08
Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006
AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023
Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
H(0) 2.845e-40
H2 1.422e-40 1.422e-40 -39.847 -39.847 0.000
H(0) 5.276e-40
H2 2.638e-40 2.638e-40 -39.579 -39.579 0.000
K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006
KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
O(0) 4.121e-13
O2 2.060e-13 2.060e-13 -12.686 -12.686 0.000
O(0) 1.198e-13
O2 5.990e-14 5.991e-14 -13.223 -13.223 0.000
Si 3.818e-04
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000
H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006
@ -2167,12 +2167,12 @@ Si 3.818e-04
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony 0.00 -3.55 -3.55 SiO2
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -36.70 -39.85 -3.15 H2
H2(g) -36.43 -39.58 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
K-feldspar 0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -9.79 -12.69 -2.89 O2
O2(g) -10.33 -13.22 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2
@ -2690,7 +2690,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 66
Iterations = 67
Total H = 1.110124e+02
Total O = 5.550622e+01
@ -2908,13 +2908,13 @@ Al 9.274e-08
Al(OH)2+ 6.994e-14 6.920e-14 -13.155 -13.160 -0.005
AlOH+2 4.217e-18 4.041e-18 -17.375 -17.393 -0.018
Al+3 2.046e-22 1.862e-22 -21.689 -21.730 -0.041
H(0) 8.123e-40
H(0) 8.124e-40
H2 4.062e-40 4.062e-40 -39.391 -39.391 0.000
K 8.444e-05
K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005
KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000
O(0) 5.053e-14
O2 2.527e-14 2.527e-14 -13.597 -13.597 0.000
O2 2.526e-14 2.526e-14 -13.597 -13.597 0.000
Si 2.533e-04
H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000
H3SiO4- 6.222e-05 6.157e-05 -4.206 -4.211 -0.005

10
ex6A-B.sel
View File

@ -2,10 +2,10 @@
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 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 8.28843 -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 8.00825 -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
4 react 1 -99 0 1 9.10891 8.28845 -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 8.00795 -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 9.04332 -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
7 react 1 -99 0 1 9.06998 -3.25852 -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
@ -17,6 +17,6 @@
8 react 1 -99 0 9 8.77878 8.98547 -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 -3.37711 -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 8.47417 -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 8.39651 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945
8 react 1 -99 0 12 9.2252 8.39652 -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 -3.51497 -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 8.9592 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000
8 react 1 -99 0 14 9.3893 8.82507 -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

302
ex7.out
View File

@ -119,7 +119,7 @@ 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 = -0.660 Adjusted to redox equilibrium
pe = -0.656 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 7.282e-03
Mass of water (kg) = 1.000e+00
@ -140,8 +140,8 @@ 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) 8.626e-30
CH4 8.626e-30 8.641e-30 -29.064 -29.063 0.001
C(-4) 8.037e-30
CH4 8.037e-30 8.051e-30 -29.095 -29.094 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
@ -153,10 +153,10 @@ 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) 3.379e-16
H2 1.690e-16 1.692e-16 -15.772 -15.771 0.001
H(0) 3.320e-16
H2 1.660e-16 1.663e-16 -15.780 -15.779 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.838 -60.837 0.001
O2 0.000e+00 0.000e+00 -60.823 -60.822 0.001
------------------------------Saturation indices-------------------------------
@ -164,11 +164,11 @@ 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) -26.23 -29.09 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -12.62 -15.77 -3.15 H2
H2(g) -12.63 -15.78 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
O2(g) -57.94 -60.84 -2.89 O2
O2(g) -57.93 -60.82 -2.89 O2
------------------
End of simulation.
@ -207,14 +207,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------Solution composition------------------------------
@ -236,7 +236,7 @@ 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 = 12
Iterations = 16
Total H = 1.110146e+02
Total O = 5.552186e+01
@ -302,14 +302,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------Solution composition------------------------------
@ -331,7 +331,7 @@ 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 = 54
Total H = 1.110169e+02
Total O = 5.552286e+01
@ -397,14 +397,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -507,14 +507,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -551,7 +551,7 @@ 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 = 23
Iterations = 30
Total H = 1.110189e+02
Total O = 5.552477e+01
@ -617,14 +617,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -659,9 +659,9 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
Total alkalinity (eq/kg) = 5.556e-03
Total CO2 (mol/kg) = 9.733e-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 = 24
Iterations = 18
Total H = 1.110195e+02
Total O = 5.552819e+01
@ -727,14 +727,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -837,14 +837,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -879,9 +879,9 @@ 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) = -1.076e-10
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 17
Iterations = 26
Total H = 1.110231e+02
Total O = 5.554219e+01
@ -947,14 +947,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -991,7 +991,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21
Iterations = 20
Total H = 1.110272e+02
Total O = 5.555108e+01
@ -1057,14 +1057,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1099,7 +1099,7 @@ 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) = -1.075e-10
Electrical balance (eq) = -1.312e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110340e+02
@ -1167,14 +1167,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1209,7 +1209,7 @@ 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) = -1.074e-10
Electrical balance (eq) = -1.011e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22
Total H = 1.110473e+02
@ -1277,14 +1277,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1319,9 +1319,9 @@ 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) = -1.081e-10
Electrical balance (eq) = -1.104e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Iterations = 22
Total H = 1.110737e+02
Total O = 5.558262e+01
@ -1387,14 +1387,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1429,9 +1429,9 @@ 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) = -1.075e-10
Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Iterations = 27
Total H = 1.111262e+02
Total O = 5.560955e+01
@ -1519,14 +1519,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1629,14 +1629,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1739,14 +1739,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1849,14 +1849,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -1891,7 +1891,7 @@ 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) = -1.090e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8
Total H = 1.110129e+02
@ -1959,14 +1959,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2001,7 +2001,7 @@ 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) = -1.183e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8
Total H = 1.110133e+02
@ -2069,14 +2069,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2179,14 +2179,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2289,14 +2289,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2333,7 +2333,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Iterations = 12
Total H = 1.110195e+02
Total O = 5.552443e+01
@ -2399,14 +2399,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2443,7 +2443,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 16
Iterations = 17
Total H = 1.110264e+02
Total O = 5.552991e+01
@ -2509,14 +2509,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2551,9 +2551,9 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
Total alkalinity (eq/kg) = 5.714e-03
Total CO2 (mol/kg) = 9.953e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -9.907e-11
Electrical balance (eq) = -1.073e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13
Iterations = 17
Total H = 1.110405e+02
Total O = 5.554122e+01
@ -2619,14 +2619,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2729,14 +2729,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative
Reactant moles
CH2O(NH3)0.07 1.00
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00
H 2.21
N 0.07
O 1.00
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
@ -2771,9 +2771,9 @@ 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) = -1.030e-10
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Iterations = 17
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 -26.2035 -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 -26.2342 -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

87
ex8.out
View File

@ -1913,6 +1913,9 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Fix_H+, Pure phase with add formula has not converged.
SI may be a local minimum. Residual: 3.626412e-04
Using solution 2.
Using surface 1.
Using pure phase assemblage 1.
@ -1932,7 +1935,7 @@ Hfo
2.008e-01 sigma, C/m**2
1.228e-01 psi, V
-4.779e+00 -F*psi/RT
8.404e-03 exp(-F*psi/RT)
8.405e-03 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g
@ -1942,9 +1945,9 @@ Hfo_s
Mole Log
Species Moles Fraction Molality Molality
Hfo_sOH2+ 2.613e-06 0.523 2.613e-06 -5.583
Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583
Hfo_sOH 2.054e-06 0.411 2.054e-06 -5.687
Hfo_sOZn+ 2.962e-07 0.059 2.962e-07 -6.528
Hfo_sOZn+ 2.964e-07 0.059 2.964e-07 -6.528
Hfo_sO- 3.700e-08 0.007 3.700e-08 -7.432
Hfo_w
@ -1953,9 +1956,9 @@ Hfo_w
Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954
Hfo_wOH 8.733e-05 0.437 8.733e-05 -4.059
Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059
Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803
Hfo_wOZn+ 1.319e-08 0.000 1.319e-08 -7.880
Hfo_wOZn+ 1.320e-08 0.000 1.320e-08 -7.880
-----------------------------Solution composition------------------------------
@ -1968,17 +1971,17 @@ Hfo_w
----------------------------Description of solution----------------------------
pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium
pe = 15.094 Adjusted to redox equilibrium
Activity of water = 0.997
Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.211e-05
Total alkalinity (eq/kg) = -1.210e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.124e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 21
Iterations = 22
Total H = 1.110122e+02
Total O = 5.580609e+01
@ -1987,8 +1990,8 @@ Hfo_w
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083
OH- 1.310e-09 9.977e-10 -8.883 -9.001 -0.118
H+ 1.211e-05 9.996e-06 -4.917 -5.000 -0.083
OH- 1.310e-09 9.980e-10 -8.883 -9.001 -0.118
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010
@ -1996,22 +1999,22 @@ N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010
N(0) 1.543e-06
N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010
N(3) 2.412e-13
NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123
NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.967e-02
Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106
NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010
O(0) 3.858e-06
NaOH 5.023e-11 5.140e-11 -10.299 -10.289 0.010
O(0) 3.857e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010
Zn 9.969e-05
Zn+2 9.969e-05 3.754e-05 -4.001 -4.426 -0.424
ZnOH+ 5.249e-09 4.102e-09 -8.280 -8.387 -0.107
Zn(OH)2 4.587e-12 4.694e-12 -11.338 -11.328 0.010
Zn(OH)3- 1.893e-18 1.479e-18 -17.723 -17.830 -0.107
Zn(OH)4-2 6.266e-26 2.337e-26 -25.203 -25.631 -0.428
ZnOH+ 5.251e-09 4.104e-09 -8.280 -8.387 -0.107
Zn(OH)2 4.590e-12 4.697e-12 -11.338 -11.328 0.010
Zn(OH)3- 1.895e-18 1.481e-18 -17.722 -17.829 -0.107
Zn(OH)4-2 6.275e-26 2.340e-26 -25.202 -25.631 -0.428
------------------------------Saturation indices-------------------------------
@ -2502,7 +2505,7 @@ Hfo_w
Temperature (deg C) = 25.000
Electrical balance (eq) = -5.823e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 21
Iterations = 23
Total H = 1.110123e+02
Total O = 5.580617e+01
@ -2519,17 +2522,17 @@ 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) 4.143e-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(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(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 5.173e-07 5.294e-07 -6.286 -6.276 0.010
O2 5.175e-07 5.296e-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
@ -3157,7 +3160,7 @@ 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 = 24
Total H = 1.110125e+02
Total O = 5.580627e+01
@ -3172,19 +3175,19 @@ 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 -54.598 -54.725 -0.128
NH3 0.000e+00 0.000e+00 -56.730 -56.720 0.010
N(0) 8.021e-08
N2 4.010e-08 4.104e-08 -7.397 -7.387 0.010
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 7.992e-13 -11.975 -12.097 -0.123
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) 1.996e-07
O2 9.978e-08 1.021e-07 -7.001 -6.991 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
@ -3550,7 +3553,7 @@ Hfo_w
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.856e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Iterations = 24
Total H = 1.110127e+02
Total O = 5.580635e+01
@ -3565,19 +3568,19 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.240 -55.368 -0.128
NH3 0.000e+00 0.000e+00 -56.622 -56.612 0.010
N(0) 2.995e-08
N2 1.498e-08 1.532e-08 -7.825 -7.815 0.010
N(3) 1.737e-12
NO2- 1.737e-12 1.309e-12 -11.760 -11.883 -0.123
NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010
N(0) 2.980e-08
N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010
N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123
N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.993e-02
Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106
NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010
O(0) 7.434e-08
O2 3.717e-08 3.803e-08 -7.430 -7.420 0.010
O(0) 7.449e-08
O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010
Zn 2.761e-05
Zn+2 2.513e-05 9.463e-06 -4.600 -5.024 -0.424
ZnOH+ 1.323e-06 1.034e-06 -5.878 -5.985 -0.107
@ -3592,7 +3595,7 @@ 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
N2(g) -4.55 -7.81 -3.26 N2
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
Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2

6
ex8.sel
View File

@ -12,7 +12,7 @@
12 react 1 -99 0 1 7.5 12.2374 1.1903e-09 4.0447e-09 9.4740e-08
13 react 1 -99 0 1 7.75 11.9517 4.2114e-10 4.0771e-09 9.5483e-08
14 react 1 -99 0 1 8 11.666 1.4799e-10 4.0887e-09 9.5749e-08
15 react 2 -99 0 1 5 15.0946 9.9686e-05 1.3187e-08 2.9620e-07
15 react 2 -99 0 1 5.00016 15.0944 9.9685e-05 1.3195e-08 2.9638e-07
16 react 2 -99 0 1 5.25 14.8089 9.9220e-05 3.6081e-08 7.3494e-07
17 react 2 -99 0 1 5.5 14.5231 9.8300e-05 9.7297e-08 1.5866e-06
18 react 2 -99 0 1 5.75 14.2374 9.6947e-05 2.5891e-07 2.7658e-06
@ -21,7 +21,7 @@
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 12.523 6.1786e-05 3.2572e-05 4.9732e-06
24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06
25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06
26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06
27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06
27 react 2 -99 0 1 8 11.666 2.5127e-05 6.7404e-05 4.9897e-06

16
ex9.out
View File

@ -266,7 +266,7 @@ 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) = 8.487e-16
Electrical balance (eq) = 8.511e-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) = 8.438e-16
Electrical balance (eq) = 8.443e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110124e+02
@ -456,7 +456,7 @@ 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) = 9.257e-16
Electrical balance (eq) = 9.302e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67
Total H = 1.110124e+02
@ -551,7 +551,7 @@ 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) = 6.859e-15
Electrical balance (eq) = 6.863e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110124e+02
@ -646,7 +646,7 @@ 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) = 6.856e-15
Electrical balance (eq) = 6.862e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
@ -741,7 +741,7 @@ 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) = 6.868e-15
Electrical balance (eq) = 6.872e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
@ -836,7 +836,7 @@ 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) = 6.866e-15
Electrical balance (eq) = 6.869e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
@ -931,7 +931,7 @@ 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) = 6.871e-15
Electrical balance (eq) = 6.875e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02