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New compiler, lots of diffs in test cases.

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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
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10
ex10.out
View File

@ -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 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073
H2O 5.551e+01 9.989e-01 1.744 0.000 0.000 H2O 5.551e+01 9.989e-01 1.744 0.000 0.000
C(-4) 0.000e+00 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 C(4) 5.392e-02
CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003
HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067
@ -230,10 +230,10 @@ Ca 1.054e-02
CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003
CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070
H(0) 2.478e-39 H(0) 2.475e-39
H2 1.239e-39 1.248e-39 -38.907 -38.904 0.003 H2 1.238e-39 1.246e-39 -38.907 -38.904 0.003
O(0) 5.310e-15 O(0) 5.323e-15
O2 2.655e-15 2.673e-15 -14.576 -14.573 0.003 O2 2.662e-15 2.679e-15 -14.575 -14.572 0.003
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------

24
ex11.out
View File

@ -223,7 +223,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.307e-03 Ionic strength = 1.307e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.637e-19 Total alkalinity (eq/kg) = 2.341e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -421,7 +421,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.993e-19 Total alkalinity (eq/kg) = 1.722e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -512,7 +512,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.511e-19 Total alkalinity (eq/kg) = -2.657e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -605,11 +605,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.699e-20 Total alkalinity (eq/kg) = 1.393e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 1.808e-19 Electrical balance (eq) = 7.640e-19
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 6 Iterations = 6
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1337,7 +1337,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -5.944e-19 Total alkalinity (eq/kg) = 4.575e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -1624,7 +1624,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.832e-18 Total alkalinity (eq/kg) = 1.329e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -1913,7 +1913,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.638e-18 Total alkalinity (eq/kg) = 2.022e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -2205,7 +2205,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.723e-03 Ionic strength = 1.723e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.703e-18 Total alkalinity (eq/kg) = 6.515e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -2497,7 +2497,7 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.799e-03 Ionic strength = 1.799e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.850e-18 Total alkalinity (eq/kg) = 1.136e-18
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
@ -2789,11 +2789,11 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.127e-19 Total alkalinity (eq/kg) = -1.095e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 1.158e-15 Electrical balance (eq) = 1.161e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2 Iterations = 2
Total H = 1.110124e+02 Total H = 1.110124e+02

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 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 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 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 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 5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06
6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07 6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07
7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08 7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08
@ -106,22 +106,22 @@
19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01 0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-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 0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01
1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01 1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365543e-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 1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00 2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359624e-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 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00
3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00 3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543672e-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 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00
4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00 4.16667 8.080184009388e-02 8.080184694437e-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 4.5 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 4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00
5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01 5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120804e-06 -5.025353109460e-07
5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01 5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01
6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01 6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01
6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08 6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08
@ -130,7 +130,7 @@
7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09 7.5 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 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 8.16667 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 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 9.16667 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 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 12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02
12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02 12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02
12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02 12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02
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 13.5 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 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 14.1667 1.246472753669e-03 1.246472924261e-03 2.399875352688e+01 1.545304347559e-01

6
ex14.out
View File

@ -84,7 +84,7 @@ Initial solution 1. Brine
Total alkalinity (eq/kg) = 3.333e-03 Total alkalinity (eq/kg) = 3.333e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -8.594e-16 Electrical balance (eq) = -4.829e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 11
Total H = 1.110158e+02 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 alkalinity (eq/kg) = 2.441e-03
Total CO2 (mol/kg) = 3.514e-03 Total CO2 (mol/kg) = 3.514e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 8.948e-15 Electrical balance (eq) = -3.676e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4 Iterations = 4
Total H = 1.110158e+02 Total H = 1.110158e+02
@ -866,7 +866,7 @@ X 1.000e+00 mol
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -8.721e-05 Electrical balance (eq) = -8.721e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44
Iterations = 24 Iterations = 12
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.552983e+01 Total O = 5.552983e+01

886
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96
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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06676 10.685 25.000 -0.2197 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 10.6168 26.000 -0.2157 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 10.5483 27.000 -0.2115 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 10.4802 28.000 -0.2071 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 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 6 7.00051 10.3438 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 7 6.9876 10.2773 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 8 6.97482 10.2142 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 9 6.96217 10.1447 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 10 6.94965 10.0791 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 11 6.93726 10.0131 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 12 6.925 9.94572 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 13 6.91288 9.8829 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 14 6.90089 9.73193 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 15 6.88905 9.76918 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 16 6.87734 9.69699 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 17 6.86578 9.62849 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 18 6.85435 9.56595 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 19 6.84307 9.50253 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 20 6.83193 9.44148 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 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 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 23 6.79936 9.25499 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 24 6.78879 9.24047 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 25 6.77836 9.1358 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 26 6.76807 9.07142 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 27 6.75793 9.01263 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 28 6.74792 8.95183 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 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 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 31 6.71874 8.77285 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 32 6.7093 8.71382 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 33 6.69999 8.656 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 34 6.69076 8.58995 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 35 6.68054 8.5328 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 36 6.67043 8.47709 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 37 6.66041 8.33652 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 38 6.65049 8.27471 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 39 6.64066 8.30907 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 40 6.63093 8.25377 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 41 6.62129 8.20873 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 42 6.61175 8.1443 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 43 6.6023 8.09201 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 44 6.59294 8.03821 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 45 6.58367 7.98446 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 46 6.57449 7.93047 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 47 6.5654 7.87766 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 48 6.55641 7.82434 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 49 6.5475 7.7688 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 50 6.53867 7.71746 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 51 6.52994 7.66748 75.000 0.0000 -0.1704

116
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@ -111,7 +111,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.297 Charge balance pH = 7.297 Charge balance
pe = -0.981 Adjusted to redox equilibrium pe = -0.986 Adjusted to redox equilibrium
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 4.826e-03 Ionic strength = 4.826e-03
Mass of water (kg) = 1.000e+00 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 OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033
H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029
H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 H2O 5.551e+01 9.999e-01 1.744 0.000 0.000
C(-4) 2.514e-30 C(-4) 2.713e-30
CH4 2.514e-30 2.516e-30 -29.600 -29.599 0.000 CH4 2.713e-30 2.716e-30 -29.566 -29.566 0.000
C(4) 3.622e-03 C(4) 3.622e-03
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032
CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000
@ -145,10 +145,10 @@ Ca 1.646e-03
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000
CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032
H(0) 3.312e-16 H(0) 3.376e-16
H2 1.656e-16 1.658e-16 -15.781 -15.780 0.000 H2 1.688e-16 1.690e-16 -15.773 -15.772 0.000
O(0) 0.000e+00 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------------------------------- ------------------------------Saturation indices-------------------------------
@ -156,11 +156,11 @@ O(0) 0.000e+00
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.74 -29.60 -2.86 CH4 CH4(g) -26.71 -29.57 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2 CO2(g) -2.00 -3.47 -1.47 CO2
H2(g) -12.63 -15.78 -3.15 H2 H2(g) -12.62 -15.77 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 0.00 1.51 H2O
O2(g) -57.93 -60.82 -2.89 O2 O2(g) -57.94 -60.84 -2.89 O2
------------------ ------------------
End of simulation. End of simulation.
@ -358,7 +358,7 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.351 Charge balance pH = 7.351 Charge balance
pe = -1.716 Adjusted to redox equilibrium pe = 10.486 Adjusted to redox equilibrium
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.087e-01 Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -367,7 +367,7 @@ Mixture 1.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 13 Iterations = 15
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554960e+01 Total O = 5.554960e+01
@ -379,8 +379,8 @@ Mixture 1.
OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153
H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
C(-4) 3.957e-25 C(-4) 0.000e+00
CH4 3.957e-25 4.152e-25 -24.403 -24.382 0.021 CH4 0.000e+00 0.000e+00 -122.017 -121.996 0.021
C(4) 3.189e-03 C(4) 3.189e-03
HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129
CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021
@ -400,8 +400,8 @@ Ca 4.350e-03
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
H(0) 7.257e-15 H(0) 2.865e-39
H2 3.628e-15 3.807e-15 -14.440 -14.419 0.021 H2 1.432e-39 1.503e-39 -38.844 -38.823 0.021
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128
@ -418,12 +418,12 @@ Na 1.456e-01
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 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 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128
NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021
O(0) 0.000e+00 O(0) 3.477e-15
O2 0.000e+00 0.000e+00 -63.567 -63.546 0.021 O2 1.739e-15 1.824e-15 -14.760 -14.739 0.021
S(-2) 4.830e-22 S(-2) 0.000e+00
HS- 3.828e-22 2.694e-22 -21.417 -21.570 -0.153 HS- 0.000e+00 0.000e+00 -119.032 -119.184 -0.153
H2S 1.001e-22 1.051e-22 -21.999 -21.979 0.021 H2S 0.000e+00 0.000e+00 -119.614 -119.593 0.021
S-2 2.482e-27 7.295e-28 -26.605 -27.137 -0.532 S-2 0.000e+00 0.000e+00 -124.220 -124.752 -0.532
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021
@ -444,22 +444,22 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4 Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3 Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 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 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2 CO2(g) -2.23 -3.70 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -11.27 -14.42 -3.15 H2 H2(g) -35.67 -38.82 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O 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 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 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.59 -10.71 4.88 S Sulfur -88.80 -83.92 4.88 S
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 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---------------------------- ----------------------------Description of solution----------------------------
pH = 7.056 Charge balance pH = 7.056 Charge balance
pe = -1.421 Adjusted to redox equilibrium pe = 10.750 Adjusted to redox equilibrium
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.087e-01 Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00 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 OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153
H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
C(-4) 6.982e-25 C(-4) 0.000e+00
CH4 6.982e-25 7.326e-25 -24.156 -24.135 0.021 CH4 0.000e+00 0.000e+00 -121.526 -121.505 0.021
C(4) 3.029e-03 C(4) 3.029e-03
HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129
CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021
@ -557,8 +557,8 @@ Ca 1.213e-02
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
H(0) 7.247e-15 H(0) 3.293e-39
H2 3.624e-15 3.802e-15 -14.441 -14.420 0.021 H2 1.647e-39 1.728e-39 -38.783 -38.763 0.021
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128
@ -575,12 +575,12 @@ Na 1.456e-01
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 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 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 NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021
O(0) 0.000e+00 O(0) 2.631e-15
O2 0.000e+00 0.000e+00 -63.566 -63.545 0.021 O2 1.315e-15 1.380e-15 -14.881 -14.860 0.021
S(-2) 1.160e-21 S(-2) 0.000e+00
HS- 7.654e-22 5.386e-22 -21.116 -21.269 -0.153 HS- 0.000e+00 0.000e+00 -118.486 -118.639 -0.153
H2S 3.944e-22 4.139e-22 -21.404 -21.383 0.021 H2S 0.000e+00 0.000e+00 -118.774 -118.753 0.021
S-2 2.519e-27 7.403e-28 -26.599 -27.131 -0.532 S-2 0.000e+00 0.000e+00 -123.969 -124.501 -0.532
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128
@ -601,22 +601,22 @@ Si 2.215e-05
Anhydrite -0.89 -5.25 -4.36 CaSO4 Anhydrite -0.89 -5.25 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -21.28 -24.14 -2.86 CH4 CH4(g) -118.65 -121.51 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2 CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -11.27 -14.42 -3.15 H2 H2(g) -35.61 -38.76 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O 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 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 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.00 -10.11 4.88 S Sulfur -88.02 -83.14 4.88 S
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 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---------------------------- ----------------------------Description of solution----------------------------
pH = 7.442 Charge balance pH = 7.442 Charge balance
pe = -1.808 Adjusted to redox equilibrium pe = 10.365 Adjusted to redox equilibrium
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.088e-01 Ionic strength = 2.088e-01
Mass of water (kg) = 1.000e+00 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 OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153
H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
C(-4) 3.290e-25 C(-4) 0.000e+00
CH4 3.290e-25 3.452e-25 -24.483 -24.462 0.021 CH4 0.000e+00 0.000e+00 -121.862 -121.841 0.021
C(4) 3.229e-03 C(4) 3.229e-03
HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128
@ -712,8 +712,8 @@ Ca 4.390e-03
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
H(0) 7.265e-15 H(0) 3.285e-39
H2 3.633e-15 3.811e-15 -14.440 -14.419 0.021 H2 1.642e-39 1.723e-39 -38.785 -38.764 0.021
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128
@ -730,12 +730,12 @@ Na 1.456e-01
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 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 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128
NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021
O(0) 0.000e+00 O(0) 2.645e-15
O2 0.000e+00 0.000e+00 -63.568 -63.547 0.021 O2 1.322e-15 1.387e-15 -14.879 -14.858 0.021
S(-2) 3.773e-22 S(-2) 0.000e+00
HS- 3.114e-22 2.191e-22 -21.507 -21.659 -0.153 HS- 0.000e+00 0.000e+00 -118.886 -119.038 -0.153
H2S 6.595e-23 6.920e-23 -22.181 -22.160 0.021 H2S 0.000e+00 0.000e+00 -119.560 -119.539 0.021
S-2 2.494e-27 7.327e-28 -26.603 -27.135 -0.532 S-2 0.000e+00 0.000e+00 -123.982 -124.514 -0.532
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021
@ -756,22 +756,22 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4 Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -21.60 -24.46 -2.86 CH4 CH4(g) -118.98 -121.84 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2 CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -11.27 -14.42 -3.15 H2 H2(g) -35.61 -38.76 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O 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 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 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.77 -10.89 4.88 S Sulfur -88.81 -83.93 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 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 Relative
Reactant moles Reactant moles
H2O -1.00 H2O -1.00000
Relative Relative
Element moles Element moles
H -2.00 H -2.00000
O -1.00 O -1.00000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------

52
ex5.out
View File

@ -112,14 +112,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative Relative
Reactant moles Reactant moles
O2 1.00 O2 1.00000
NaCl 0.50 NaCl 0.50000
Relative Relative
Element moles Element moles
Cl 0.50 Cl 0.50000
Na 0.50 Na 0.50000
O 2.00 O 2.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -260,14 +260,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative Relative
Reactant moles Reactant moles
O2 1.00 O2 1.00000
NaCl 0.50 NaCl 0.50000
Relative Relative
Element moles Element moles
Cl 0.50 Cl 0.50000
Na 0.50 Na 0.50000
O 2.00 O 2.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -430,14 +430,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative Relative
Reactant moles Reactant moles
O2 1.00 O2 1.00000
NaCl 0.50 NaCl 0.50000
Relative Relative
Element moles Element moles
Cl 0.50 Cl 0.50000
Na 0.50 Na 0.50000
O 2.00 O 2.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -600,14 +600,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative Relative
Reactant moles Reactant moles
O2 1.00 O2 1.00000
NaCl 0.50 NaCl 0.50000
Relative Relative
Element moles Element moles
Cl 0.50 Cl 0.50000
Na 0.50 Na 0.50000
O 2.00 O 2.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------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 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10 Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25 Iterations = 26
Total H = 1.110098e+02 Total H = 1.110098e+02
Total O = 5.552735e+01 Total O = 5.552735e+01
@ -770,14 +770,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
Relative Relative
Reactant moles Reactant moles
O2 1.00 O2 1.00000
NaCl 0.50 NaCl 0.50000
Relative Relative
Element moles Element moles
Cl 0.50 Cl 0.50000
Na 0.50 Na 0.50000
O 2.00 O 2.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -3.187e-18 Electrical balance (eq) = -3.221e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 14 Iterations = 14
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -407,13 +407,13 @@ Al 5.851e-07
Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002 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 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 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 H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000
K 2.001e-05 K 2.001e-05
K+ 2.001e-05 1.991e-05 -4.699 -4.701 -0.002 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 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000
O(0) 6.462e-17 O(0) 6.464e-17
O2 3.231e-17 3.231e-17 -16.491 -16.491 0.000 O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000
Si 4.062e-05 Si 4.062e-05
H4SiO4 3.412e-05 3.412e-05 -4.467 -4.467 0.000 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 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -2.658e-18 Electrical balance (eq) = -2.834e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15 Iterations = 15
Total H = 1.110123e+02 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 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 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 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
H(0) 2.270e-38 H(0) 2.273e-38
H2 1.135e-38 1.135e-38 -37.945 -37.945 0.000 H2 1.136e-38 1.136e-38 -37.944 -37.944 0.000
K 1.273e-04 K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 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 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
O(0) 6.474e-17 O(0) 6.456e-17
O2 3.237e-17 3.237e-17 -16.490 -16.490 0.000 O2 3.228e-17 3.228e-17 -16.491 -16.491 0.000
Si 3.818e-04 Si 3.818e-04
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 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 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 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony 0.00 -3.55 -3.55 SiO2 Chalcedony 0.00 -3.55 -3.55 SiO2
Gibbsite -2.00 6.05 8.05 Al(OH)3 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 H2O(g) -1.51 0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -3.183e-18 Electrical balance (eq) = -3.176e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 13
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -803,14 +803,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -902,14 +902,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1001,14 +1001,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1100,14 +1100,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1199,14 +1199,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1298,14 +1298,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1397,14 +1397,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1496,14 +1496,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1595,14 +1595,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1694,14 +1694,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -1793,14 +1793,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 1.982e-14 Electrical balance (eq) = -1.139e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 16 Iterations = 14
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550635e+01 Total O = 5.550635e+01
@ -1892,14 +1892,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -3.763e-18 Electrical balance (eq) = -3.760e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15 Iterations = 15
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1955,7 +1955,7 @@ H(0) 8.084e-39
K 4.273e-05 K 4.273e-05
K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 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 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 O2 2.552e-16 2.552e-16 -15.593 -15.593 0.000
Si 1.282e-04 Si 1.282e-04
H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000 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 Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 2.690e-15 Electrical balance (eq) = 5.475e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15 Iterations = 16
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550662e+01 Total O = 5.550662e+01
@ -2090,14 +2090,14 @@ Reaction 1. Irreversible reaction defined in simulation 8.
Relative Relative
Reactant moles Reactant moles
K-feldspar 1.00 K-feldspar 1.00000
Relative Relative
Element moles Element moles
Al 1.00 Al 1.00000
K 1.00 K 1.00000
O 8.00 O 8.00000
Si 3.00 Si 3.00000
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -2120,7 +2120,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 9.389 Charge balance pH = 9.389 Charge balance
pe = 8.959 Adjusted to redox equilibrium pe = 8.825 Adjusted to redox equilibrium
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.273e-04 Ionic strength = 1.273e-04
Mass of water (kg) = 1.000e+00 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 3.957e-17 Electrical balance (eq) = 8.598e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15 Iterations = 17
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.550698e+01 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 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 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 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
H(0) 2.845e-40 H(0) 5.276e-40
H2 1.422e-40 1.422e-40 -39.847 -39.847 0.000 H2 2.638e-40 2.638e-40 -39.579 -39.579 0.000
K 1.273e-04 K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 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 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
O(0) 4.121e-13 O(0) 1.198e-13
O2 2.060e-13 2.060e-13 -12.686 -12.686 0.000 O2 5.990e-14 5.991e-14 -13.223 -13.223 0.000
Si 3.818e-04 Si 3.818e-04
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 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 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 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony 0.00 -3.55 -3.55 SiO2 Chalcedony 0.00 -3.55 -3.55 SiO2
Gibbsite -2.00 6.05 8.05 Al(OH)3 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 H2O(g) -1.51 0.00 1.51 H2O
K-feldspar 0.00 0.87 0.88 KAlSi3O8 K-feldspar 0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 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 Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 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 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10 Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 66 Iterations = 67
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550622e+01 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 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 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 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 H2 4.062e-40 4.062e-40 -39.391 -39.391 0.000
K 8.444e-05 K 8.444e-05
K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 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 KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000
O(0) 5.053e-14 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 Si 2.533e-04
H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000 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 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 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 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 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 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 8.00825 -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 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 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 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 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 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 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 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 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 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---------------------------- ----------------------------Description of solution----------------------------
pH = 6.971 Charge balance pH = 6.971 Charge balance
pe = -0.660 Adjusted to redox equilibrium pe = -0.656 Adjusted to redox equilibrium
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 7.282e-03 Ionic strength = 7.282e-03
Mass of water (kg) = 1.000e+00 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 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035
OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040
H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 H2O 5.551e+01 9.999e-01 1.744 0.000 0.000
C(-4) 8.626e-30 C(-4) 8.037e-30
CH4 8.626e-30 8.641e-30 -29.064 -29.063 0.001 CH4 8.037e-30 8.051e-30 -29.095 -29.094 0.001
C(4) 6.071e-03 C(4) 6.071e-03
HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001
@ -153,10 +153,10 @@ Ca 2.502e-03
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001
CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039
H(0) 3.379e-16 H(0) 3.320e-16
H2 1.690e-16 1.692e-16 -15.772 -15.771 0.001 H2 1.660e-16 1.663e-16 -15.780 -15.779 0.001
O(0) 0.000e+00 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------------------------------- ------------------------------Saturation indices-------------------------------
@ -164,11 +164,11 @@ O(0) 0.000e+00
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.20 -29.06 -2.86 CH4 CH4(g) -26.23 -29.09 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -12.62 -15.77 -3.15 H2 H2(g) -12.63 -15.78 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 0.00 1.51 H2O
O2(g) -57.94 -60.84 -2.89 O2 O2(g) -57.93 -60.82 -2.89 O2
------------------ ------------------
End of simulation. End of simulation.
@ -207,14 +207,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -236,7 +236,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 12 Iterations = 16
Total H = 1.110146e+02 Total H = 1.110146e+02
Total O = 5.552186e+01 Total O = 5.552186e+01
@ -302,14 +302,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -331,7 +331,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 37 Iterations = 54
Total H = 1.110169e+02 Total H = 1.110169e+02
Total O = 5.552286e+01 Total O = 5.552286e+01
@ -397,14 +397,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -507,14 +507,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 30
Total H = 1.110189e+02 Total H = 1.110189e+02
Total O = 5.552477e+01 Total O = 5.552477e+01
@ -617,14 +617,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 5.556e-03
Total CO2 (mol/kg) = 9.733e-03 Total CO2 (mol/kg) = 9.733e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 18
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552819e+01 Total O = 5.552819e+01
@ -727,14 +727,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -837,14 +837,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 6.899e-03
Total CO2 (mol/kg) = 1.661e-02 Total CO2 (mol/kg) = 1.661e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.076e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 17 Iterations = 26
Total H = 1.110231e+02 Total H = 1.110231e+02
Total O = 5.554219e+01 Total O = 5.554219e+01
@ -947,14 +947,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21 Iterations = 20
Total H = 1.110272e+02 Total H = 1.110272e+02
Total O = 5.555108e+01 Total O = 5.555108e+01
@ -1057,14 +1057,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 8.302e-03
Total CO2 (mol/kg) = 2.308e-02 Total CO2 (mol/kg) = 2.308e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.312e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18 Iterations = 18
Total H = 1.110340e+02 Total H = 1.110340e+02
@ -1167,14 +1167,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 8.570e-03
Total CO2 (mol/kg) = 2.450e-02 Total CO2 (mol/kg) = 2.450e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.074e-10 Electrical balance (eq) = -1.011e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22 Iterations = 22
Total H = 1.110473e+02 Total H = 1.110473e+02
@ -1277,14 +1277,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 8.694e-03
Total CO2 (mol/kg) = 2.520e-02 Total CO2 (mol/kg) = 2.520e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.081e-10 Electrical balance (eq) = -1.104e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28 Iterations = 22
Total H = 1.110737e+02 Total H = 1.110737e+02
Total O = 5.558262e+01 Total O = 5.558262e+01
@ -1387,14 +1387,14 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 8.752e-03
Total CO2 (mol/kg) = 2.556e-02 Total CO2 (mol/kg) = 2.556e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26 Iterations = 27
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560955e+01 Total O = 5.560955e+01
@ -1519,14 +1519,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -1629,14 +1629,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -1739,14 +1739,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -1849,14 +1849,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 5.007e-03
Total CO2 (mol/kg) = 5.036e-03 Total CO2 (mol/kg) = 5.036e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.092e-10 Electrical balance (eq) = -1.090e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8 Iterations = 8
Total H = 1.110129e+02 Total H = 1.110129e+02
@ -1959,14 +1959,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 5.010e-03
Total CO2 (mol/kg) = 5.135e-03 Total CO2 (mol/kg) = 5.135e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.181e-10 Electrical balance (eq) = -1.183e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8 Iterations = 8
Total H = 1.110133e+02 Total H = 1.110133e+02
@ -2069,14 +2069,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -2179,14 +2179,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -2289,14 +2289,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 12
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552443e+01 Total O = 5.552443e+01
@ -2399,14 +2399,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 16 Iterations = 17
Total H = 1.110264e+02 Total H = 1.110264e+02
Total O = 5.552991e+01 Total O = 5.552991e+01
@ -2509,14 +2509,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 5.714e-03
Total CO2 (mol/kg) = 9.953e-03 Total CO2 (mol/kg) = 9.953e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -9.907e-11 Electrical balance (eq) = -1.073e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 17
Total H = 1.110405e+02 Total H = 1.110405e+02
Total O = 5.554122e+01 Total O = 5.554122e+01
@ -2619,14 +2619,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------Gas phase-----------------------------------
@ -2729,14 +2729,14 @@ Reaction 1. Irreversible reaction defined in simulation 3.
Relative Relative
Reactant moles Reactant moles
CH2O(NH3)0.07 1.00 CH2O(NH3)0.07 1.00000
Relative Relative
Element moles Element moles
C 1.00 C 1.00000
H 2.21 H 2.21000
N 0.07 N 0.07000
O 1.00 O 1.00000
-----------------------------------Gas phase----------------------------------- -----------------------------------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 alkalinity (eq/kg) = 8.756e-03
Total CO2 (mol/kg) = 2.558e-02 Total CO2 (mol/kg) = 2.558e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.030e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 17
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560960e+01 Total O = 5.560960e+01

2
ex7.sel
View File

@ -1,6 +1,6 @@
sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
1 react -99 -1.5000 -26.2035 -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 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13 2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13

87
ex8.out
View File

@ -1913,6 +1913,9 @@ Beginning of batch-reaction calculations.
Reaction step 1. 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 solution 2.
Using surface 1. Using surface 1.
Using pure phase assemblage 1. Using pure phase assemblage 1.
@ -1932,7 +1935,7 @@ Hfo
2.008e-01 sigma, C/m**2 2.008e-01 sigma, C/m**2
1.228e-01 psi, V 1.228e-01 psi, V
-4.779e+00 -F*psi/RT -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 6.000e+02 specific area, m**2/g
5.400e+01 m**2 for 9.000e-02 g 5.400e+01 m**2 for 9.000e-02 g
@ -1942,9 +1945,9 @@ Hfo_s
Mole Log Mole Log
Species Moles Fraction Molality Molality 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_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_sO- 3.700e-08 0.007 3.700e-08 -7.432
Hfo_w Hfo_w
@ -1953,9 +1956,9 @@ Hfo_w
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 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_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------------------------------ -----------------------------Solution composition------------------------------
@ -1968,17 +1971,17 @@ Hfo_w
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.000 Charge balance pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium pe = 15.094 Adjusted to redox equilibrium
Activity of water = 0.997 Activity of water = 0.997
Ionic strength = 1.000e-01 Ionic strength = 1.000e-01
Mass of water (kg) = 1.000e+00 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.124e-04 Electrical balance (eq) = -1.124e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 21 Iterations = 22
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.580609e+01 Total O = 5.580609e+01
@ -1987,8 +1990,8 @@ Hfo_w
Log Log Log Log Log Log
Species Molality Activity Molality Activity Gamma Species Molality Activity Molality Activity Gamma
H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083 H+ 1.211e-05 9.996e-06 -4.917 -5.000 -0.083
OH- 1.310e-09 9.977e-10 -8.883 -9.001 -0.118 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 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 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 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 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010
N(0) 1.543e-06 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 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 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.967e-02 Na 9.967e-02
Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 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 NaOH 5.023e-11 5.140e-11 -10.299 -10.289 0.010
O(0) 3.858e-06 O(0) 3.857e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010
Zn 9.969e-05 Zn 9.969e-05
Zn+2 9.969e-05 3.754e-05 -4.001 -4.426 -0.424 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 ZnOH+ 5.251e-09 4.104e-09 -8.280 -8.387 -0.107
Zn(OH)2 4.587e-12 4.694e-12 -11.338 -11.328 0.010 Zn(OH)2 4.590e-12 4.697e-12 -11.338 -11.328 0.010
Zn(OH)3- 1.893e-18 1.479e-18 -17.723 -17.830 -0.107 Zn(OH)3- 1.895e-18 1.481e-18 -17.722 -17.829 -0.107
Zn(OH)4-2 6.266e-26 2.337e-26 -25.203 -25.631 -0.428 Zn(OH)4-2 6.275e-26 2.340e-26 -25.202 -25.631 -0.428
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2502,7 +2505,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -5.823e-05 Electrical balance (eq) = -5.823e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 21 Iterations = 23
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580617e+01 Total O = 5.580617e+01
@ -2519,17 +2522,17 @@ H(0) 0.000e+00
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010
N(0) 4.143e-07 N(0) 4.140e-07
N2 2.072e-07 2.120e-07 -6.684 -6.674 0.010 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010
N(3) 4.657e-13 N(3) 4.656e-13
NO2- 4.657e-13 3.510e-13 -12.332 -12.455 -0.123 NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.975e-02 Na 9.975e-02
Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106
NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010
O(0) 1.035e-06 O(0) 1.035e-06
O2 5.173e-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 9.549e-05
Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424 Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424
ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107 ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107
@ -3157,7 +3160,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -2.514e-05 Electrical balance (eq) = -2.514e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 22 Iterations = 24
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.580627e+01 Total O = 5.580627e+01
@ -3172,19 +3175,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.598 -54.725 -0.128 NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128
NH3 0.000e+00 0.000e+00 -56.730 -56.720 0.010 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010
N(0) 8.021e-08 N(0) 7.993e-08
N2 4.010e-08 4.104e-08 -7.397 -7.387 0.010 N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010
N(3) 1.060e-12 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 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
Na 9.985e-02 Na 9.985e-02
Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106
NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010
O(0) 1.996e-07 O(0) 1.998e-07
O2 9.978e-08 1.021e-07 -7.001 -6.991 0.010 O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010
Zn 6.245e-05 Zn 6.245e-05
Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424
ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107
@ -3550,7 +3553,7 @@ Hfo_w
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.856e-05 Electrical balance (eq) = -1.856e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23 Iterations = 24
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.580635e+01 Total O = 5.580635e+01
@ -3565,19 +3568,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.240 -55.368 -0.128 NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128
NH3 0.000e+00 0.000e+00 -56.622 -56.612 0.010 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010
N(0) 2.995e-08 N(0) 2.980e-08
N2 1.498e-08 1.532e-08 -7.825 -7.815 0.010 N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010
N(3) 1.737e-12 N(3) 1.736e-12
NO2- 1.737e-12 1.309e-12 -11.760 -11.883 -0.123 NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
Na 9.993e-02 Na 9.993e-02
Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 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 NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010
O(0) 7.434e-08 O(0) 7.449e-08
O2 3.717e-08 3.803e-08 -7.430 -7.420 0.010 O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010
Zn 2.761e-05 Zn 2.761e-05
Zn+2 2.513e-05 9.463e-06 -4.600 -5.024 -0.424 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 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+ Fix_H+ -8.00 -8.00 0.00 H+
H2(g) -39.33 -42.48 -3.15 H2 H2(g) -39.33 -42.48 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O H2O(g) -1.51 0.00 1.51 H2O
N2(g) -4.55 -7.81 -3.26 N2 N2(g) -4.56 -7.82 -3.26 N2
NH3(g) -58.38 -56.61 1.77 NH3 NH3(g) -58.38 -56.61 1.77 NH3
O2(g) -4.53 -7.42 -2.89 O2 O2(g) -4.53 -7.42 -2.89 O2
Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 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 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 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 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 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 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 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 21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06
22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06 22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06
23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06 23 react 2 -99 0 1 7 12.8088 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 25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06
26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06 26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06
27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06 27 react 2 -99 0 1 8 11.666 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 8.487e-16 Electrical balance (eq) = 8.511e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 Iterations = 208
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -361,7 +361,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 8.438e-16 Electrical balance (eq) = 8.443e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27 Iterations = 27
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 9.257e-16 Electrical balance (eq) = 9.302e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67 Iterations = 67
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.859e-15 Electrical balance (eq) = 6.863e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26 Iterations = 26
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.856e-15 Electrical balance (eq) = 6.862e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.868e-15 Electrical balance (eq) = 6.872e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.866e-15 Electrical balance (eq) = 6.869e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 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 carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 6.871e-15 Electrical balance (eq) = 6.875e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02