diff --git a/ex10.out b/ex10.out index d6269cbe..6ce54171 100644 --- a/ex10.out +++ b/ex10.out @@ -125,7 +125,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.557e-17 + Electrical balance (eq) = 7.502e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110200e+02 @@ -196,16 +196,16 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 ----------------------------Description of solution---------------------------- pH = 6.063 Charge balance - pe = 11.814 Adjusted to redox equilibrium + pe = -0.555 Adjusted to redox equilibrium Activity of water = 0.999 Ionic strength = 2.906e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.108e-02 Total CO2 (mol/kg) = 5.392e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.321e-12 + Electrical balance (eq) = 1.939e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 + Iterations = 11 Total H = 1.110200e+02 Total O = 5.562835e+01 @@ -217,8 +217,8 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 H2O 5.551e+01 9.989e-01 1.744 0.000 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.110 -120.107 0.003 +C(-4) 7.050e-22 + CH4 7.050e-22 7.097e-22 -21.152 -21.149 0.003 C(4) 5.392e-02 CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 @@ -230,10 +230,10 @@ Ca 1.054e-02 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 -H(0) 2.475e-39 - H2 1.238e-39 1.246e-39 -38.907 -38.904 0.003 -O(0) 5.323e-15 - O2 2.662e-15 2.679e-15 -14.575 -14.572 0.003 +H(0) 1.359e-14 + H2 6.795e-15 6.841e-15 -14.168 -14.165 0.003 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.054 -64.051 0.003 ------------------------------Saturation indices------------------------------- @@ -241,11 +241,11 @@ O(0) 5.323e-15 Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -117.25 -120.11 -2.86 CH4 + CH4(g) -18.29 -21.15 -2.86 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 - H2(g) -35.75 -38.90 -3.15 H2 + H2(g) -11.01 -14.16 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - O2(g) -11.68 -14.57 -2.89 O2 + O2(g) -61.16 -64.05 -2.89 O2 ------------------ End of simulation. diff --git a/ex11.out b/ex11.out index fdc206a5..27af8be6 100644 --- a/ex11.out +++ b/ex11.out @@ -85,7 +85,7 @@ Initial solution 0. CaCl2 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.975e-18 + Electrical balance (eq) = 3.880e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -138,7 +138,7 @@ Initial solution 1. Initial solution for column Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -8.436e-17 + Electrical balance (eq) = -8.441e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110124e+02 @@ -223,7 +223,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.307e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.341e-19 + Total alkalinity (eq/kg) = 3.629e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -421,7 +421,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.722e-19 + Total alkalinity (eq/kg) = 7.059e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -512,7 +512,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.657e-18 + Total alkalinity (eq/kg) = 2.591e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -605,11 +605,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.393e-18 + Total alkalinity (eq/kg) = 9.398e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.640e-19 + Electrical balance (eq) = 5.662e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 Total H = 1.110124e+02 @@ -701,7 +701,7 @@ X 1.100e-03 mol Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.975e-18 + Electrical balance (eq) = 3.880e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 Total H = 1.110124e+02 @@ -786,7 +786,7 @@ X 1.100e-03 mol Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.975e-18 + Electrical balance (eq) = 3.880e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 Total H = 1.110124e+02 @@ -884,7 +884,7 @@ Initial solution 1. Initial solution for column Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -8.436e-17 + Electrical balance (eq) = -8.441e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110124e+02 @@ -1337,7 +1337,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.575e-19 + Total alkalinity (eq/kg) = -8.326e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -1624,7 +1624,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.329e-18 + Total alkalinity (eq/kg) = 2.606e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -1913,7 +1913,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.022e-18 + Total alkalinity (eq/kg) = 2.223e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2205,7 +2205,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.723e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.515e-18 + Total alkalinity (eq/kg) = 5.609e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2497,7 +2497,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.799e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.136e-18 + Total alkalinity (eq/kg) = 1.074e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2789,7 +2789,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.095e-19 + Total alkalinity (eq/kg) = -1.292e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 diff --git a/ex12.sel b/ex12.sel index 122042fb..d614d5cc 100644 --- a/ex12.sel +++ b/ex12.sel @@ -26,10 +26,10 @@ 1.5 6.421492325960e+00 6.421492342605e+00 1.757850764419e+01 1.294968671951e+01 2.5 1.759908541854e+00 1.759908557217e+00 2.224009143310e+01 7.342808261321e+00 3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00 - 4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00 + 4.5 5.490209781370e-02 5.490209803283e-02 2.394509789975e+01 1.538555967129e+00 5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01 - 6.5 5.926340095484e-04 5.926339925242e-04 2.399940736589e+01 1.684990632469e-01 - 7.5 4.190926756604e-05 4.190926525098e-05 2.399995809081e+01 4.224784404205e-02 + 6.5 5.926340095484e-04 5.926339925241e-04 2.399940736589e+01 1.684990632469e-01 + 7.5 4.190926756604e-05 4.190926525097e-05 2.399995809081e+01 4.224784404205e-02 8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03 9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03 10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03 diff --git a/ex12a.sel b/ex12a.sel index 13f8035a..5e7fc548 100644 --- a/ex12a.sel +++ b/ex12a.sel @@ -21,9 +21,9 @@ 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721800e-06 5.063555346725e-04 1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04 - 2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448176e-05 + 2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05 3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05 - 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199419e-05 + 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05 5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06 6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07 7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08 @@ -106,22 +106,22 @@ 19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01 - 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873127385e-08 3.939740866215e-05 + 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873126344e-08 3.939740866213e-05 0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01 1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01 - 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365543e-06 5.528630608454e-05 + 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365518e-06 5.528630608454e-05 1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01 2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00 - 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359611e-06 1.472462813059e-05 + 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359605e-06 1.472462813058e-05 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00 3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00 - 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543669e-06 -3.888438053034e-06 + 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543659e-06 -3.888438053036e-06 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+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 5.639365890134e-06 -2.576981223895e-06 + 4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00 + 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223895e-06 4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00 5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01 - 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120804e-06 -5.025353109460e-07 + 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07 5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01 6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01 6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08 @@ -130,15 +130,15 @@ 7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09 7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557118e-02 8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02 - 8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11 + 8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984977e-07 -9.008061084843e-11 8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03 9.16667 9.420115605087e-09 9.420118494078e-09 2.399999999061e+01 4.290208467916e-03 9.5 2.409789753518e-09 2.409790536013e-09 2.399999999763e+01 2.633460429579e-03 - 9.83333 8.318493065839e-10 8.318495907156e-10 2.399999999921e+01 1.799170182453e-03 + 9.83333 8.318493065839e-10 8.318495907157e-10 2.399999999921e+01 1.799170182453e-03 10.1667 1.239138622414e-09 1.239139029449e-09 2.399999999880e+01 1.552911248870e-03 10.5 4.450121249069e-09 4.450122620279e-09 2.399999999559e+01 1.804410616828e-03 10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03 - 11.1667 6.262520065472e-08 6.262521780820e-08 2.399999993741e+01 4.033590225456e-03 + 11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03 11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03 11.8333 7.572168365738e-07 7.572170191790e-07 2.399999924281e+01 1.016200278611e-02 12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02 diff --git a/ex14.out b/ex14.out index 905d0a2e..20b11fe6 100644 --- a/ex14.out +++ b/ex14.out @@ -84,7 +84,7 @@ Initial solution 1. Brine Total alkalinity (eq/kg) = 3.333e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -4.829e-14 + Electrical balance (eq) = -4.831e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110158e+02 @@ -267,7 +267,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 Total alkalinity (eq/kg) = 2.441e-03 Total CO2 (mol/kg) = 3.514e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.676e-14 + Electrical balance (eq) = -3.724e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110158e+02 @@ -646,7 +646,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 Total alkalinity (eq/kg) = 6.057e-03 Total CO2 (mol/kg) = 7.120e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.211e-15 + Electrical balance (eq) = 2.210e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -866,7 +866,7 @@ X 1.000e+00 mol Temperature (deg C) = 25.000 Electrical balance (eq) = -8.721e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 - Iterations = 12 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.552983e+01 diff --git a/ex3.out b/ex3.out index d18d7221..11b3b00d 100644 --- a/ex3.out +++ b/ex3.out @@ -358,7 +358,7 @@ Mixture 1. ----------------------------Description of solution---------------------------- pH = 7.351 Charge balance - pe = 10.486 Adjusted to redox equilibrium + pe = -1.715 Adjusted to redox equilibrium Activity of water = 0.994 Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 @@ -367,7 +367,7 @@ Mixture 1. Temperature (deg C) = 25.000 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 15 + Iterations = 13 Total H = 1.110131e+02 Total O = 5.554960e+01 @@ -379,8 +379,8 @@ Mixture 1. OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.017 -121.996 0.021 +C(-4) 3.921e-25 + CH4 3.921e-25 4.114e-25 -24.407 -24.386 0.021 C(4) 3.189e-03 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 @@ -400,8 +400,8 @@ Ca 4.350e-03 CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 2.865e-39 - H2 1.432e-39 1.503e-39 -38.844 -38.823 0.021 +H(0) 7.240e-15 + H2 3.620e-15 3.798e-15 -14.441 -14.420 0.021 K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 @@ -418,12 +418,12 @@ Na 1.456e-01 NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 -O(0) 3.477e-15 - O2 1.739e-15 1.824e-15 -14.760 -14.739 0.021 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.032 -119.184 -0.153 - H2S 0.000e+00 0.000e+00 -119.614 -119.593 0.021 - S-2 0.000e+00 0.000e+00 -124.220 -124.752 -0.532 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.565 -63.544 0.021 +S(-2) 4.786e-22 + HS- 3.794e-22 2.670e-22 -21.421 -21.574 -0.153 + H2S 9.924e-23 1.041e-22 -22.003 -21.982 0.021 + S-2 2.460e-27 7.229e-28 -26.609 -27.141 -0.532 S(6) 8.777e-03 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 @@ -444,22 +444,22 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.25 -8.58 -8.34 CaCO3 Calcite -0.10 -8.58 -8.48 CaCO3 - CH4(g) -119.14 -122.00 -2.86 CH4 + CH4(g) -21.53 -24.39 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 CO2(g) -2.23 -3.70 -1.47 CO2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.67 -38.82 -3.15 H2 + H2(g) -11.27 -14.42 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - H2S(g) -118.60 -119.59 -1.00 H2S + H2S(g) -20.99 -21.98 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -11.85 -14.74 -2.89 O2 + O2(g) -60.65 -63.54 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.80 -83.92 4.88 S + Sulfur -15.59 -10.71 4.88 S Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 ------------------ @@ -515,7 +515,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 ----------------------------Description of solution---------------------------- pH = 7.056 Charge balance - pe = 10.750 Adjusted to redox equilibrium + pe = -1.419 Adjusted to redox equilibrium Activity of water = 0.994 Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 @@ -536,8 +536,8 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.526 -121.505 0.021 +C(-4) 6.676e-25 + CH4 6.676e-25 7.005e-25 -24.175 -24.155 0.021 C(4) 3.029e-03 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 @@ -557,8 +557,8 @@ Ca 1.213e-02 CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 3.293e-39 - H2 1.647e-39 1.728e-39 -38.783 -38.763 0.021 +H(0) 7.166e-15 + H2 3.583e-15 3.760e-15 -14.446 -14.425 0.021 K 3.173e-03 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 @@ -575,12 +575,12 @@ Na 1.456e-01 NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 -O(0) 2.631e-15 - O2 1.315e-15 1.380e-15 -14.881 -14.860 0.021 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.486 -118.639 -0.153 - H2S 0.000e+00 0.000e+00 -118.774 -118.753 0.021 - S-2 0.000e+00 0.000e+00 -123.969 -124.501 -0.532 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.556 -63.535 0.021 +S(-2) 1.109e-21 + HS- 7.318e-22 5.150e-22 -21.136 -21.288 -0.153 + H2S 3.772e-22 3.957e-22 -21.423 -21.403 0.021 + S-2 2.409e-27 7.078e-28 -26.618 -27.150 -0.532 S(6) 8.777e-03 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 @@ -601,22 +601,22 @@ Si 2.215e-05 Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.65 -121.51 -2.86 CH4 + CH4(g) -21.29 -24.15 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O - H2(g) -35.61 -38.76 -3.15 H2 + H2(g) -11.27 -14.42 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - H2S(g) -117.76 -118.75 -1.00 H2S + H2S(g) -20.41 -21.40 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -11.97 -14.86 -2.89 O2 + O2(g) -60.64 -63.54 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.02 -83.14 4.88 S + Sulfur -15.01 -10.13 4.88 S Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 ------------------ @@ -670,7 +670,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 ----------------------------Description of solution---------------------------- pH = 7.442 Charge balance - pe = 10.365 Adjusted to redox equilibrium + pe = -1.805 Adjusted to redox equilibrium Activity of water = 0.994 Ionic strength = 2.088e-01 Mass of water (kg) = 1.000e+00 @@ -691,8 +691,8 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.862 -121.841 0.021 +C(-4) 3.132e-25 + CH4 3.132e-25 3.286e-25 -24.504 -24.483 0.021 C(4) 3.229e-03 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 @@ -712,8 +712,8 @@ Ca 4.390e-03 CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 3.285e-39 - H2 1.642e-39 1.723e-39 -38.785 -38.764 0.021 +H(0) 7.176e-15 + H2 3.588e-15 3.765e-15 -14.445 -14.424 0.021 K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 @@ -730,12 +730,12 @@ Na 1.456e-01 NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 -O(0) 2.645e-15 - O2 1.322e-15 1.387e-15 -14.879 -14.858 0.021 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.886 -119.038 -0.153 - H2S 0.000e+00 0.000e+00 -119.560 -119.539 0.021 - S-2 0.000e+00 0.000e+00 -123.982 -124.514 -0.532 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.557 -63.537 0.021 +S(-2) 3.591e-22 + HS- 2.964e-22 2.086e-22 -21.528 -21.681 -0.153 + H2S 6.277e-23 6.586e-23 -22.202 -22.181 0.021 + S-2 2.374e-27 6.974e-28 -26.625 -27.156 -0.532 S(6) 8.777e-03 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 @@ -756,22 +756,22 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.98 -121.84 -2.86 CH4 + CH4(g) -21.62 -24.48 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.61 -38.76 -3.15 H2 + H2(g) -11.27 -14.42 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - H2S(g) -118.54 -119.54 -1.00 H2S + H2S(g) -21.18 -22.18 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -11.97 -14.86 -2.89 O2 + O2(g) -60.64 -63.54 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.81 -83.93 4.88 S + Sulfur -15.79 -10.91 4.88 S Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 ------------------ diff --git a/ex6.out b/ex6.out index 65a4d82c..4072c84c 100644 --- a/ex6.out +++ b/ex6.out @@ -157,7 +157,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.006 Charge balance - pe = 10.391 Adjusted to redox equilibrium + pe = 11.468 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.262e-07 Mass of water (kg) = 1.000e+00 @@ -165,7 +165,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -4.303e-18 + Electrical balance (eq) = -5.300e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -185,13 +185,13 @@ Al 2.671e-08 Al(OH)2+ 8.597e-10 8.594e-10 -9.066 -9.066 0.000 AlOH+2 1.083e-11 1.081e-11 -10.965 -10.966 -0.001 Al+3 1.077e-13 1.073e-13 -12.968 -12.969 -0.002 -H(0) 2.272e-38 - H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.099 -40.099 0.000 K 2.671e-08 K+ 2.671e-08 2.670e-08 -7.573 -7.574 0.000 KOH 9.388e-16 9.388e-16 -15.027 -15.027 0.000 -O(0) 6.463e-17 - O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 +O(0) 1.314e-12 + O2 6.572e-13 6.572e-13 -12.182 -12.182 0.000 Si 8.013e-08 H4SiO4 8.001e-08 8.001e-08 -7.097 -7.097 0.000 H3SiO4- 1.197e-10 1.196e-10 -9.922 -9.922 0.000 @@ -204,12 +204,12 @@ Si 8.013e-08 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.55 -7.10 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.94 -3.15 H2 + H2(g) -36.95 -40.10 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -14.68 -13.81 0.88 KAlSi3O8 K-mica -10.68 2.29 12.97 KAl3Si3O10(OH)2 Kaolinite -3.80 1.90 5.71 Al2Si2O5(OH)4 - O2(g) -13.60 -16.49 -2.89 O2 + O2(g) -9.29 -12.18 -2.89 O2 Quartz -3.12 -7.10 -3.98 SiO2 SiO2(a) -4.39 -7.10 -2.71 SiO2 @@ -268,7 +268,7 @@ Kaolinite 0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 8.212 Charge balance - pe = 9.185 Adjusted to redox equilibrium + pe = 9.894 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.185e-06 Mass of water (kg) = 1.000e+00 @@ -276,7 +276,7 @@ Kaolinite 0.00 5.71 5.71 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -6.570e-18 + Electrical balance (eq) = -1.876e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -296,13 +296,13 @@ Al 3.968e-07 Al(OH)2+ 5.352e-11 5.343e-11 -10.271 -10.272 -0.001 AlOH+2 4.208e-14 4.179e-14 -13.376 -13.379 -0.003 Al+3 2.620e-17 2.579e-17 -16.582 -16.588 -0.007 -H(0) 2.272e-38 - H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 +H(0) 8.674e-40 + H2 4.337e-40 4.337e-40 -39.363 -39.363 0.000 K 2.179e-06 K+ 2.179e-06 2.175e-06 -5.662 -5.663 -0.001 KOH 1.230e-12 1.230e-12 -11.910 -11.910 0.000 -O(0) 6.463e-17 - O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 +O(0) 4.433e-14 + O2 2.216e-14 2.216e-14 -13.654 -13.654 0.000 Si 6.536e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 H3SiO4- 1.538e-07 1.535e-07 -6.813 -6.814 -0.001 @@ -315,12 +315,12 @@ Si 6.536e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.94 -3.15 H2 + H2(g) -36.21 -39.36 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.60 -16.49 -2.89 O2 + O2(g) -10.76 -13.65 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -379,7 +379,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 ----------------------------Description of solution---------------------------- pH = 9.109 Charge balance - pe = 8.288 Adjusted to redox equilibrium + pe = 9.063 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.002e-05 Mass of water (kg) = 1.000e+00 @@ -387,9 +387,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.221e-18 + Electrical balance (eq) = 2.710e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550629e+01 @@ -407,13 +407,13 @@ Al 5.851e-07 Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002 AlOH+2 1.286e-16 1.260e-16 -15.891 -15.900 -0.009 Al+3 1.034e-20 9.870e-21 -19.985 -20.006 -0.020 -H(0) 2.271e-38 - H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 +H(0) 6.411e-40 + H2 3.206e-40 3.206e-40 -39.494 -39.494 0.000 K 2.001e-05 K+ 2.001e-05 1.991e-05 -4.699 -4.701 -0.002 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 6.464e-17 - O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 +O(0) 8.113e-14 + O2 4.057e-14 4.057e-14 -13.392 -13.392 0.000 Si 4.062e-05 H4SiO4 3.412e-05 3.412e-05 -4.467 -4.467 0.000 H3SiO4- 6.498e-06 6.464e-06 -5.187 -5.189 -0.002 @@ -426,12 +426,12 @@ Si 4.062e-05 Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 Chalcedony -0.92 -4.47 -3.55 SiO2 Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -34.79 -37.94 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -2.55 -1.67 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.60 -16.49 -2.89 O2 + O2(g) -10.50 -13.39 -2.89 O2 Quartz -0.49 -4.47 -3.98 SiO2 SiO2(a) -1.76 -4.47 -2.71 SiO2 @@ -474,7 +474,7 @@ Using pure phase assemblage 1. Phase SI log IAP log KT Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar 0.00 0.88 0.88 +K-feldspar 0.00 0.87 0.88 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 @@ -490,7 +490,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.008 Adjusted to redox equilibrium + pe = 8.719 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.273e-04 Mass of water (kg) = 1.000e+00 @@ -498,7 +498,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -2.834e-18 + Electrical balance (eq) = -3.063e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 Total H = 1.110123e+02 @@ -518,13 +518,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 2.273e-38 - H2 1.136e-38 1.136e-38 -37.944 -37.944 0.000 +H(0) 8.588e-40 + H2 4.294e-40 4.294e-40 -39.367 -39.367 0.000 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 6.456e-17 - O2 3.228e-17 3.228e-17 -16.491 -16.491 0.000 +O(0) 4.521e-14 + O2 2.261e-14 2.261e-14 -13.646 -13.646 0.000 Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 @@ -537,12 +537,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony 0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -34.79 -37.94 -3.15 H2 + H2(g) -36.22 -39.37 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-feldspar 0.00 0.87 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -13.60 -16.49 -2.89 O2 + O2(g) -10.75 -13.65 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -597,7 +597,7 @@ Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 ----------------------------Description of solution---------------------------- pH = 8.354 Charge balance - pe = 9.043 Adjusted to redox equilibrium + pe = 9.786 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.028e-06 Mass of water (kg) = 1.000e+00 @@ -605,7 +605,7 @@ Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -2.495e-18 + Electrical balance (eq) = -3.011e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -625,13 +625,13 @@ Al 5.493e-07 Al(OH)2+ 3.865e-11 3.857e-11 -10.413 -10.414 -0.001 AlOH+2 2.196e-14 2.178e-14 -13.658 -13.662 -0.004 Al+3 9.882e-18 9.704e-18 -17.005 -17.013 -0.008 -H(0) 2.272e-38 - H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 +H(0) 7.444e-40 + H2 3.722e-40 3.722e-40 -39.429 -39.429 0.000 K 3.023e-06 K+ 3.023e-06 3.017e-06 -5.520 -5.520 -0.001 KOH 2.364e-12 2.364e-12 -11.626 -11.626 0.000 -O(0) 6.463e-17 - O2 3.231e-17 3.231e-17 -16.491 -16.491 0.000 +O(0) 6.019e-14 + O2 3.009e-14 3.009e-14 -13.522 -13.522 0.000 Si 6.596e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 H3SiO4- 2.131e-07 2.127e-07 -6.671 -6.672 -0.001 @@ -644,12 +644,12 @@ Si 6.596e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.94 -3.15 H2 + H2(g) -36.28 -39.43 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -5.58 -4.70 0.88 KAlSi3O8 K-mica -1.57 11.40 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.60 -16.49 -2.89 O2 + O2(g) -10.63 -13.52 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -704,7 +704,7 @@ Kaolinite 0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 9.070 Charge balance - pe = -3.259 Adjusted to redox equilibrium + pe = 8.836 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.190e-05 Mass of water (kg) = 1.000e+00 @@ -712,7 +712,7 @@ Kaolinite 0.00 5.71 5.71 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.176e-18 + Electrical balance (eq) = -3.156e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -732,13 +732,13 @@ Al 3.263e-07 Al(OH)2+ 8.509e-13 8.463e-13 -12.070 -12.072 -0.002 AlOH+2 9.393e-17 9.191e-17 -16.027 -16.037 -0.009 Al+3 8.269e-21 7.876e-21 -20.083 -20.104 -0.021 -H(0) 3.374e-15 - H2 1.687e-15 1.687e-15 -14.773 -14.773 0.000 +H(0) 2.179e-39 + H2 1.089e-39 1.089e-39 -38.963 -38.963 0.000 K 2.190e-05 K+ 2.190e-05 2.178e-05 -4.660 -4.662 -0.002 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.834 -62.834 0.000 +O(0) 7.024e-15 + O2 3.512e-15 3.512e-15 -14.454 -14.454 0.000 Si 6.569e-05 H4SiO4 5.595e-05 5.595e-05 -4.252 -4.252 0.000 H3SiO4- 9.745e-06 9.692e-06 -5.011 -5.014 -0.002 @@ -751,12 +751,12 @@ Si 6.569e-05 Al(OH)3(a) -3.69 7.11 10.80 Al(OH)3 Chalcedony -0.70 -4.25 -3.55 SiO2 Gibbsite -0.94 7.11 8.05 Al(OH)3 - H2(g) -11.62 -14.77 -3.15 H2 + H2(g) -35.81 -38.96 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -2.12 -1.24 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -59.94 -62.83 -2.89 O2 + O2(g) -11.56 -14.45 -2.89 O2 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -833,7 +833,7 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.031 Charge balance - pe = -1.256 Adjusted to redox equilibrium + pe = 11.457 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.339e-07 Mass of water (kg) = 1.000e+00 @@ -841,9 +841,9 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 4.345e-18 + Electrical balance (eq) = -2.760e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 + Iterations = 9 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -861,13 +861,13 @@ Al 2.813e-08 Al(OH)2+ 8.110e-10 8.107e-10 -9.091 -9.091 0.000 AlOH+2 9.638e-12 9.621e-12 -11.016 -11.017 -0.001 Al+3 9.044e-14 9.009e-14 -13.044 -13.045 -0.002 -H(0) 3.979e-15 - H2 1.990e-15 1.990e-15 -14.701 -14.701 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.127 -40.127 0.000 K 4.000e-08 K+ 4.000e-08 3.998e-08 -7.398 -7.398 0.000 KOH 1.490e-15 1.490e-15 -14.827 -14.827 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.978 -62.978 0.000 +O(0) 1.494e-12 + O2 7.470e-13 7.470e-13 -12.127 -12.127 0.000 Si 1.200e-07 H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 H3SiO4- 1.900e-10 1.899e-10 -9.721 -9.721 0.000 @@ -880,12 +880,12 @@ Si 1.200e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.37 -6.92 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.55 -14.70 -3.15 H2 + H2(g) -36.98 -40.13 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -13.96 -13.08 0.88 KAlSi3O8 K-mica -9.95 3.02 12.97 KAl3Si3O10(OH)2 Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -60.09 -62.98 -2.89 O2 + O2(g) -9.23 -12.13 -2.89 O2 Quartz -2.94 -6.92 -3.98 SiO2 SiO2(a) -4.21 -6.92 -2.71 SiO2 @@ -932,7 +932,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.106 Charge balance - pe = 11.464 Adjusted to redox equilibrium + pe = 11.288 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.591e-07 Mass of water (kg) = 1.000e+00 @@ -940,9 +940,9 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.550e-19 + Electrical balance (eq) = -3.119e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -960,13 +960,13 @@ Al 3.287e-08 Al(OH)2+ 6.834e-10 6.831e-10 -9.165 -9.166 0.000 AlOH+2 6.845e-12 6.832e-12 -11.165 -11.165 -0.001 Al+3 5.414e-14 5.391e-14 -13.267 -13.268 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.290 -40.290 0.000 +H(0) 2.308e-40 + H2 1.154e-40 1.154e-40 -39.938 -39.938 0.000 K 8.000e-08 K+ 8.000e-08 7.996e-08 -7.097 -7.097 0.000 KOH 3.537e-15 3.537e-15 -14.451 -14.451 0.000 -O(0) 3.174e-12 - O2 1.587e-12 1.587e-12 -11.799 -11.799 0.000 +O(0) 6.262e-13 + O2 3.131e-13 3.131e-13 -12.504 -12.504 0.000 Si 2.400e-07 H4SiO4 2.395e-07 2.395e-07 -6.621 -6.621 0.000 H3SiO4- 4.508e-10 4.506e-10 -9.346 -9.346 0.000 @@ -979,12 +979,12 @@ Si 2.400e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.14 -40.29 -3.15 H2 + H2(g) -36.79 -39.94 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -12.68 -11.80 0.88 KAlSi3O8 K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -8.91 -11.80 -2.89 O2 + O2(g) -9.61 -12.50 -2.89 O2 Quartz -2.64 -6.62 -3.98 SiO2 SiO2(a) -3.91 -6.62 -2.71 SiO2 @@ -1031,7 +1031,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.241 Charge balance - pe = -1.231 Adjusted to redox equilibrium + pe = 11.241 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.179e-07 Mass of water (kg) = 1.000e+00 @@ -1039,9 +1039,9 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.434e-16 + Electrical balance (eq) = -3.322e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1059,13 +1059,13 @@ Al 4.398e-08 Al(OH)2+ 5.005e-10 5.002e-10 -9.301 -9.301 0.000 AlOH+2 3.671e-12 3.663e-12 -11.435 -11.436 -0.001 Al+3 2.127e-14 2.117e-14 -13.672 -13.674 -0.002 -H(0) 1.351e-15 - H2 6.753e-16 6.753e-16 -15.171 -15.171 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.113 -40.113 0.000 K 1.600e-07 K+ 1.600e-07 1.599e-07 -6.796 -6.796 0.000 KOH 9.661e-15 9.661e-15 -14.015 -14.015 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.039 -62.039 0.000 +O(0) 1.405e-12 + O2 7.025e-13 7.025e-13 -12.153 -12.153 0.000 Si 4.800e-07 H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 H3SiO4- 1.231e-09 1.230e-09 -8.910 -8.910 0.000 @@ -1078,12 +1078,12 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -12.02 -15.17 -3.15 H2 + H2(g) -36.96 -40.11 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -11.34 -10.47 0.88 KAlSi3O8 K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -59.15 -62.04 -2.89 O2 + O2(g) -9.26 -12.15 -2.89 O2 Quartz -2.34 -6.32 -3.98 SiO2 SiO2(a) -3.61 -6.32 -2.71 SiO2 @@ -1130,7 +1130,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.451 Charge balance - pe = -1.591 Adjusted to redox equilibrium + pe = 11.188 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.557e-07 Mass of water (kg) = 1.000e+00 @@ -1138,7 +1138,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.131e-18 + Electrical balance (eq) = -1.281e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1158,13 +1158,13 @@ Al 7.007e-08 Al(OH)2+ 3.085e-10 3.082e-10 -9.511 -9.511 0.000 AlOH+2 1.395e-12 1.391e-12 -11.855 -11.857 -0.001 Al+3 4.984e-15 4.953e-15 -14.302 -14.305 -0.003 -H(0) 2.698e-15 - H2 1.349e-15 1.349e-15 -14.870 -14.870 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.429 -40.429 0.000 K 3.200e-07 K+ 3.200e-07 3.198e-07 -6.495 -6.495 0.000 KOH 3.135e-14 3.135e-14 -13.504 -13.504 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.640 -62.640 0.000 +O(0) 6.000e-12 + O2 3.000e-12 3.000e-12 -11.523 -11.523 0.000 Si 9.600e-07 H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 H3SiO4- 3.988e-09 3.986e-09 -8.399 -8.400 0.000 @@ -1177,12 +1177,12 @@ Si 9.600e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.47 -6.02 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.72 -14.87 -3.15 H2 + H2(g) -37.28 -40.43 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -9.93 -9.05 0.88 KAlSi3O8 K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -59.75 -62.64 -2.89 O2 + O2(g) -8.63 -11.52 -2.89 O2 Quartz -2.04 -6.02 -3.98 SiO2 SiO2(a) -3.31 -6.02 -2.71 SiO2 @@ -1229,7 +1229,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.715 Charge balance - pe = -2.005 Adjusted to redox equilibrium + pe = 10.994 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 6.595e-07 Mass of water (kg) = 1.000e+00 @@ -1237,7 +1237,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.437e-15 + Electrical balance (eq) = -5.096e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1257,13 +1257,13 @@ Al 1.270e-07 Al(OH)2+ 1.683e-10 1.681e-10 -9.774 -9.774 0.000 AlOH+2 4.155e-13 4.139e-13 -12.381 -12.383 -0.002 Al+3 8.109e-16 8.040e-16 -15.091 -15.095 -0.004 -H(0) 5.393e-15 - H2 2.697e-15 2.697e-15 -14.569 -14.569 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.567 -40.567 0.000 K 6.400e-07 K+ 6.400e-07 6.394e-07 -6.194 -6.194 0.000 KOH 1.149e-13 1.149e-13 -12.940 -12.940 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.242 -63.242 0.000 +O(0) 1.135e-11 + O2 5.673e-12 5.673e-12 -11.246 -11.246 0.000 Si 1.920e-06 H4SiO4 1.905e-06 1.905e-06 -5.720 -5.720 0.000 H3SiO4- 1.458e-08 1.456e-08 -7.836 -7.837 0.000 @@ -1276,12 +1276,12 @@ Si 1.920e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.42 -14.57 -3.15 H2 + H2(g) -37.42 -40.57 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -8.47 -7.59 0.88 KAlSi3O8 K-mica -4.46 8.51 12.97 KAl3Si3O10(OH)2 Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -60.35 -63.24 -2.89 O2 + O2(g) -8.35 -11.25 -2.89 O2 Quartz -1.74 -5.72 -3.98 SiO2 SiO2(a) -3.01 -5.72 -2.71 SiO2 @@ -1328,7 +1328,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.896 Charge balance - pe = 9.811 Adjusted to redox equilibrium + pe = 10.790 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.013e-06 Mass of water (kg) = 1.000e+00 @@ -1336,7 +1336,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.225e-18 + Electrical balance (eq) = -2.467e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1356,13 +1356,13 @@ Al 1.919e-07 Al(OH)2+ 1.110e-10 1.109e-10 -9.955 -9.955 -0.001 AlOH+2 1.808e-13 1.799e-13 -12.743 -12.745 -0.002 Al+3 2.328e-16 2.304e-16 -15.633 -15.638 -0.005 -H(0) 5.465e-39 - H2 2.732e-39 2.732e-39 -38.563 -38.563 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.520 -40.520 0.000 K 1.000e-06 K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 KOH 2.723e-13 2.723e-13 -12.565 -12.565 0.000 -O(0) 1.117e-15 - O2 5.583e-16 5.583e-16 -15.253 -15.253 0.000 +O(0) 9.161e-12 + O2 4.580e-12 4.580e-12 -11.339 -11.339 0.000 Si 3.000e-06 H4SiO4 2.966e-06 2.966e-06 -5.528 -5.528 0.000 H3SiO4- 3.442e-08 3.438e-08 -7.463 -7.464 -0.001 @@ -1375,12 +1375,12 @@ Si 3.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.98 -5.53 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.41 -38.56 -3.15 H2 + H2(g) -37.37 -40.52 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -7.51 -6.64 0.88 KAlSi3O8 K-mica -3.51 9.46 12.97 KAl3Si3O10(OH)2 Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 - O2(g) -12.36 -15.25 -2.89 O2 + O2(g) -8.45 -11.34 -2.89 O2 Quartz -1.55 -5.53 -3.98 SiO2 SiO2(a) -2.82 -5.53 -2.71 SiO2 @@ -1427,7 +1427,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.178 Charge balance - pe = 9.605 Adjusted to redox equilibrium + pe = 10.498 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.007e-06 Mass of water (kg) = 1.000e+00 @@ -1435,9 +1435,9 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -8.494e-17 + Electrical balance (eq) = -3.118e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1455,13 +1455,13 @@ Al 3.666e-07 Al(OH)2+ 5.794e-11 5.784e-11 -10.237 -10.238 -0.001 AlOH+2 4.931e-14 4.898e-14 -13.307 -13.310 -0.003 Al+3 3.322e-17 3.273e-17 -16.479 -16.485 -0.006 -H(0) 3.854e-39 - H2 1.927e-39 1.927e-39 -38.715 -38.715 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.501 -40.501 0.000 K 2.000e-06 K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 KOH 1.043e-12 1.043e-12 -11.982 -11.982 0.000 -O(0) 2.245e-15 - O2 1.122e-15 1.122e-15 -14.950 -14.950 0.000 +O(0) 8.387e-12 + O2 4.194e-12 4.194e-12 -11.377 -11.377 0.000 Si 6.000e-06 H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000 H3SiO4- 1.306e-07 1.304e-07 -6.884 -6.885 -0.001 @@ -1474,12 +1474,12 @@ Si 6.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.68 -5.23 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.57 -38.72 -3.15 H2 + H2(g) -37.35 -40.50 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -6.04 -5.17 0.88 KAlSi3O8 K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 - O2(g) -12.06 -14.95 -2.89 O2 + O2(g) -8.49 -11.38 -2.89 O2 Quartz -1.25 -5.23 -3.98 SiO2 SiO2(a) -2.52 -5.23 -2.71 SiO2 @@ -1526,7 +1526,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 ----------------------------Description of solution---------------------------- pH = 8.484 Charge balance - pe = -2.769 Adjusted to redox equilibrium + pe = 9.405 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.003e-06 Mass of water (kg) = 1.000e+00 @@ -1534,7 +1534,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.240e-16 + Electrical balance (eq) = 2.084e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 12 Total H = 1.110124e+02 @@ -1554,13 +1554,13 @@ Al 5.761e-07 Al(OH)2+ 2.229e-11 2.224e-11 -10.652 -10.653 -0.001 AlOH+2 9.396e-15 9.309e-15 -14.027 -14.031 -0.004 Al+3 3.140e-18 3.074e-18 -17.503 -17.512 -0.009 -H(0) 5.268e-15 - H2 2.634e-15 2.634e-15 -14.579 -14.579 0.000 +H(0) 2.356e-39 + H2 1.178e-39 1.178e-39 -38.929 -38.929 0.000 K 4.000e-06 K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 KOH 4.218e-12 4.218e-12 -11.375 -11.375 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.221 -63.221 0.000 +O(0) 6.008e-15 + O2 3.004e-15 3.004e-15 -14.522 -14.522 0.000 Si 8.576e-06 H4SiO4 8.206e-06 8.206e-06 -5.086 -5.086 0.000 H3SiO4- 3.697e-07 3.688e-07 -6.432 -6.433 -0.001 @@ -1573,12 +1573,12 @@ Si 8.576e-06 Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 Chalcedony -1.53 -5.09 -3.55 SiO2 Gibbsite -0.11 7.94 8.05 Al(OH)3 - H2(g) -11.43 -14.58 -3.15 H2 + H2(g) -35.78 -38.93 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -5.11 -4.23 0.88 KAlSi3O8 K-mica -1.32 11.65 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.33 -63.22 -2.89 O2 + O2(g) -11.63 -14.52 -2.89 O2 Quartz -1.11 -5.09 -3.98 SiO2 SiO2(a) -2.37 -5.09 -2.71 SiO2 @@ -1625,7 +1625,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 ----------------------------Description of solution---------------------------- pH = 8.779 Charge balance - pe = 8.985 Adjusted to redox equilibrium + pe = 9.721 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 8.002e-06 Mass of water (kg) = 1.000e+00 @@ -1633,7 +1633,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.375e-15 + Electrical balance (eq) = -5.173e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 12 Total H = 1.110124e+02 @@ -1653,13 +1653,13 @@ Al 6.110e-07 Al(OH)2+ 6.089e-12 6.069e-12 -11.215 -11.217 -0.001 AlOH+2 1.306e-15 1.289e-15 -14.884 -14.890 -0.006 Al+3 2.224e-19 2.159e-19 -18.653 -18.666 -0.013 -H(0) 4.193e-39 - H2 2.097e-39 2.097e-39 -38.679 -38.679 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.150 -40.150 0.000 K 8.000e-06 K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 KOH 1.661e-11 1.661e-11 -10.780 -10.780 0.000 -O(0) 1.897e-15 - O2 9.484e-16 9.484e-16 -15.023 -15.023 0.000 +O(0) 1.663e-12 + O2 8.313e-13 8.313e-13 -12.080 -12.080 0.000 Si 1.661e-05 H4SiO4 1.525e-05 1.525e-05 -4.817 -4.817 0.000 H3SiO4- 1.356e-06 1.352e-06 -5.868 -5.869 -0.001 @@ -1672,12 +1672,12 @@ Si 1.661e-05 Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 Chalcedony -1.27 -4.82 -3.55 SiO2 Gibbsite -0.38 7.67 8.05 Al(OH)3 - H2(g) -35.53 -38.68 -3.15 H2 + H2(g) -37.00 -40.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -3.97 -3.10 0.88 KAlSi3O8 K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -12.13 -15.02 -2.89 O2 + O2(g) -9.19 -12.08 -2.89 O2 Quartz -0.84 -4.82 -3.98 SiO2 SiO2(a) -2.10 -4.82 -2.71 SiO2 @@ -1724,7 +1724,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 ----------------------------Description of solution---------------------------- pH = 9.035 Charge balance - pe = -3.377 Adjusted to redox equilibrium + pe = 8.801 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.600e-05 Mass of water (kg) = 1.000e+00 @@ -1732,9 +1732,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -9.895e-17 + Electrical balance (eq) = 1.422e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550628e+01 @@ -1752,13 +1752,13 @@ Al 5.987e-07 Al(OH)2+ 1.837e-12 1.828e-12 -11.736 -11.738 -0.002 AlOH+2 2.194e-16 2.153e-16 -15.659 -15.667 -0.008 Al+3 2.087e-20 2.001e-20 -19.681 -19.699 -0.018 -H(0) 6.853e-15 - H2 3.426e-15 3.426e-15 -14.465 -14.465 0.000 +H(0) 3.011e-39 + H2 1.505e-39 1.505e-39 -38.822 -38.822 0.000 K 1.600e-05 K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 KOH 5.981e-11 5.981e-11 -10.223 -10.223 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.450 -63.450 0.000 +O(0) 3.679e-15 + O2 1.840e-15 1.840e-15 -14.735 -14.735 0.000 Si 3.260e-05 H4SiO4 2.809e-05 2.809e-05 -4.551 -4.551 0.000 H3SiO4- 4.508e-06 4.487e-06 -5.346 -5.348 -0.002 @@ -1771,12 +1771,12 @@ Si 3.260e-05 Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 Chalcedony -1.00 -4.55 -3.55 SiO2 Gibbsite -0.64 7.41 8.05 Al(OH)3 - H2(g) -11.32 -14.47 -3.15 H2 + H2(g) -35.67 -38.82 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.56 -63.45 -2.89 O2 + O2(g) -11.84 -14.74 -2.89 O2 Quartz -0.57 -4.55 -3.98 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2 @@ -1823,7 +1823,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 ----------------------------Description of solution---------------------------- pH = 9.072 Charge balance - pe = 8.474 Adjusted to redox equilibrium + pe = 8.861 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.180e-05 Mass of water (kg) = 1.000e+00 @@ -1831,9 +1831,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.962e-14 + Electrical balance (eq) = -3.048e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -1851,13 +1851,13 @@ Al 3.349e-07 Al(OH)2+ 8.654e-13 8.607e-13 -12.063 -12.065 -0.002 AlOH+2 9.510e-17 9.305e-17 -16.022 -16.031 -0.009 Al+3 8.332e-21 7.937e-21 -20.079 -20.100 -0.021 -H(0) 1.145e-38 - H2 5.724e-39 5.724e-39 -38.242 -38.242 0.000 +H(0) 1.931e-39 + H2 9.654e-40 9.654e-40 -39.015 -39.015 0.000 K 2.180e-05 K+ 2.180e-05 2.168e-05 -4.662 -4.664 -0.002 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 2.545e-16 - O2 1.272e-16 1.272e-16 -15.895 -15.895 0.000 +O(0) 8.945e-15 + O2 4.472e-15 4.472e-15 -14.349 -14.349 0.000 Si 6.434e-05 H4SiO4 5.475e-05 5.475e-05 -4.262 -4.262 0.000 H3SiO4- 9.581e-06 9.529e-06 -5.019 -5.021 -0.002 @@ -1870,12 +1870,12 @@ Si 6.434e-05 Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -35.09 -38.24 -3.15 H2 + H2(g) -35.87 -39.02 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.00 -15.90 -2.89 O2 + O2(g) -11.46 -14.35 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1922,7 +1922,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.225 Charge balance - pe = 8.397 Adjusted to redox equilibrium + pe = 8.837 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.273e-05 Mass of water (kg) = 1.000e+00 @@ -1930,9 +1930,9 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.035e-18 + Electrical balance (eq) = -1.591e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -1950,13 +1950,13 @@ Al 1.812e-07 Al(OH)2+ 2.313e-13 2.295e-13 -12.636 -12.639 -0.003 AlOH+2 1.797e-17 1.744e-17 -16.745 -16.759 -0.013 Al+3 1.118e-21 1.045e-21 -20.951 -20.981 -0.029 -H(0) 8.082e-39 - H2 4.041e-39 4.041e-39 -38.394 -38.394 0.000 +H(0) 1.061e-39 + H2 5.305e-40 5.305e-40 -39.275 -39.275 0.000 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000 -O(0) 5.106e-16 - O2 2.553e-16 2.553e-16 -15.593 -15.593 0.000 +O(0) 2.963e-14 + O2 1.481e-14 1.481e-14 -13.829 -13.829 0.000 Si 1.282e-04 H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000 H3SiO4- 2.560e-05 2.540e-05 -4.592 -4.595 -0.003 @@ -1969,12 +1969,12 @@ Si 1.282e-04 Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 Gibbsite -1.35 6.69 8.05 Al(OH)3 - H2(g) -35.24 -38.39 -3.15 H2 + H2(g) -36.13 -39.28 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -1.29 -0.42 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -12.70 -15.59 -2.89 O2 + O2(g) -10.94 -13.83 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 SiO2(a) -1.28 -3.99 -2.71 SiO2 @@ -2021,7 +2021,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.305 Charge balance - pe = -3.515 Adjusted to redox equilibrium + pe = 8.570 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 6.671e-05 Mass of water (kg) = 1.000e+00 @@ -2029,7 +2029,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.466e-17 + Electrical balance (eq) = 2.477e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 16 Total H = 1.110124e+02 @@ -2049,13 +2049,13 @@ Al 1.179e-07 Al(OH)2+ 1.044e-13 1.034e-13 -12.981 -12.985 -0.004 AlOH+2 6.796e-18 6.543e-18 -17.168 -17.184 -0.016 Al+3 3.554e-22 3.267e-22 -21.449 -21.486 -0.037 -H(0) 3.731e-15 - H2 1.865e-15 1.865e-15 -14.729 -14.729 0.000 +H(0) 2.523e-39 + H2 1.261e-39 1.261e-39 -38.899 -38.899 0.000 K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 KOH 4.620e-10 4.620e-10 -9.335 -9.335 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.922 -62.922 0.000 +O(0) 5.240e-15 + O2 2.620e-15 2.620e-15 -14.582 -14.582 0.000 Si 2.001e-04 H4SiO4 1.539e-04 1.539e-04 -3.813 -3.813 0.000 H3SiO4- 4.620e-05 4.576e-05 -4.335 -4.339 -0.004 @@ -2068,12 +2068,12 @@ Si 2.001e-04 Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 Chalcedony -0.26 -3.81 -3.55 SiO2 Gibbsite -1.62 6.43 8.05 Al(OH)3 - H2(g) -11.58 -14.73 -3.15 H2 + H2(g) -35.75 -38.90 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -0.76 0.11 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 - O2(g) -60.03 -62.92 -2.89 O2 + O2(g) -11.69 -14.58 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 SiO2(a) -1.10 -3.81 -2.71 SiO2 @@ -2120,7 +2120,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.438 Adjusted to redox equilibrium + pe = 8.924 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.273e-04 Mass of water (kg) = 1.000e+00 @@ -2128,9 +2128,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.238e-13 + Electrical balance (eq) = 2.058e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2148,13 +2148,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 3.143e-39 - H2 1.572e-39 1.572e-39 -38.804 -38.804 0.000 +H(0) 3.352e-40 + H2 1.676e-40 1.676e-40 -39.776 -39.776 0.000 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 3.375e-15 - O2 1.687e-15 1.687e-15 -14.773 -14.773 0.000 +O(0) 2.967e-13 + O2 1.484e-13 1.484e-13 -12.829 -12.829 0.000 Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 @@ -2167,12 +2167,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony 0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -35.65 -38.80 -3.15 H2 + H2(g) -36.63 -39.78 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -11.88 -14.77 -2.89 O2 + O2(g) -9.94 -12.83 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -2390,7 +2390,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 11.181 Adjusted to redox equilibrium + pe = 11.072 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.013e-07 Mass of water (kg) = 1.000e+00 @@ -2400,7 +2400,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 40 + Iterations = 34 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2418,13 +2418,13 @@ Al 1.266e-09 Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 0.000 AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 Al+3 5.375e-15 5.356e-15 -14.270 -14.271 -0.001 -H(0) 6.137e-40 - H2 3.068e-40 3.068e-40 -39.513 -39.513 0.000 +H(0) 1.016e-39 + H2 5.080e-40 5.080e-40 -39.294 -39.294 0.000 K 1.266e-09 K+ 1.266e-09 1.265e-09 -8.898 -8.898 0.000 KOH 4.390e-17 4.390e-17 -16.358 -16.358 0.000 -O(0) 8.855e-14 - O2 4.427e-14 4.427e-14 -13.354 -13.354 0.000 +O(0) 3.230e-14 + O2 1.615e-14 1.615e-14 -13.792 -13.792 0.000 Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 0.000 @@ -2437,12 +2437,12 @@ Si 3.797e-09 Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 Chalcedony -4.87 -8.42 -3.55 SiO2 Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.36 -39.51 -3.15 H2 + H2(g) -36.14 -39.29 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -21.31 -20.43 0.88 KAlSi3O8 K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -10.46 -13.35 -2.89 O2 + O2(g) -10.90 -13.79 -2.89 O2 Quartz -4.44 -8.42 -3.98 SiO2 SiO2(a) -5.71 -8.42 -2.71 SiO2 @@ -2486,7 +2486,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.003 Charge balance - pe = 11.175 Adjusted to redox equilibrium + pe = 11.083 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.137e-07 Mass of water (kg) = 1.000e+00 @@ -2514,13 +2514,13 @@ Al 1.392e-08 Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 0.000 AlOH+2 5.749e-12 5.740e-12 -11.240 -11.241 -0.001 Al+3 5.755e-14 5.734e-14 -13.240 -13.242 -0.002 -H(0) 6.231e-40 - H2 3.116e-40 3.116e-40 -39.506 -39.506 0.000 +H(0) 9.530e-40 + H2 4.765e-40 4.765e-40 -39.322 -39.322 0.000 K 1.392e-08 K+ 1.392e-08 1.392e-08 -7.856 -7.856 0.000 KOH 4.862e-16 4.862e-16 -15.313 -15.313 0.000 -O(0) 8.589e-14 - O2 4.295e-14 4.295e-14 -13.367 -13.367 0.000 +O(0) 3.672e-14 + O2 1.836e-14 1.836e-14 -13.736 -13.736 0.000 Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 0.000 @@ -2533,12 +2533,12 @@ Si 4.176e-08 Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 Chalcedony -3.83 -7.38 -3.55 SiO2 Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.36 -39.51 -3.15 H2 + H2(g) -36.17 -39.32 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -16.10 -15.22 0.88 KAlSi3O8 K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -10.47 -13.37 -2.89 O2 + O2(g) -10.84 -13.74 -2.89 O2 Quartz -3.40 -7.38 -3.98 SiO2 SiO2(a) -4.67 -7.38 -2.71 SiO2 @@ -2583,7 +2583,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.210 Charge balance - pe = 10.965 Adjusted to redox equilibrium + pe = 10.845 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.027e-07 Mass of water (kg) = 1.000e+00 @@ -2611,13 +2611,13 @@ Al 4.111e-08 Al(OH)2+ 5.374e-10 5.372e-10 -9.270 -9.270 0.000 AlOH+2 4.233e-12 4.224e-12 -11.373 -11.374 -0.001 Al+3 2.634e-14 2.621e-14 -13.579 -13.582 -0.002 -H(0) 6.305e-40 - H2 3.153e-40 3.153e-40 -39.501 -39.501 0.000 +H(0) 1.100e-39 + H2 5.498e-40 5.498e-40 -39.260 -39.260 0.000 K 1.405e-07 K+ 1.405e-07 1.404e-07 -6.852 -6.853 0.000 KOH 7.899e-15 7.899e-15 -14.102 -14.102 0.000 -O(0) 8.389e-14 - O2 4.194e-14 4.194e-14 -13.377 -13.377 0.000 +O(0) 2.758e-14 + O2 1.379e-14 1.379e-14 -13.860 -13.860 0.000 Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.997 0.000 @@ -2630,12 +2630,12 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.35 -39.50 -3.15 H2 + H2(g) -36.11 -39.26 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 K-mica -7.59 5.38 12.97 KAl3Si3O10(OH)2 Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -10.48 -13.38 -2.89 O2 + O2(g) -10.97 -13.86 -2.89 O2 Quartz -2.40 -6.38 -3.98 SiO2 SiO2(a) -3.66 -6.38 -2.71 SiO2 @@ -2680,7 +2680,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.035 Charge balance - pe = 10.137 Adjusted to redox equilibrium + pe = 10.092 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.415e-06 Mass of water (kg) = 1.000e+00 @@ -2708,13 +2708,13 @@ Al 2.640e-07 Al(OH)2+ 8.053e-11 8.042e-11 -10.094 -10.095 -0.001 AlOH+2 9.521e-14 9.468e-14 -13.021 -13.024 -0.002 Al+3 8.906e-17 8.796e-17 -16.050 -16.056 -0.005 -H(0) 6.420e-40 - H2 3.210e-40 3.210e-40 -39.494 -39.494 0.000 +H(0) 7.899e-40 + H2 3.950e-40 3.950e-40 -39.403 -39.403 0.000 K 1.406e-06 K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 KOH 5.276e-13 5.276e-13 -12.278 -12.278 0.000 -O(0) 8.092e-14 - O2 4.046e-14 4.046e-14 -13.393 -13.393 0.000 +O(0) 5.344e-14 + O2 2.672e-14 2.672e-14 -13.573 -13.573 0.000 Si 4.218e-06 H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 H3SiO4- 6.643e-08 6.634e-08 -7.178 -7.178 -0.001 @@ -2727,12 +2727,12 @@ Si 4.218e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -36.25 -39.40 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -6.79 -5.91 0.88 KAlSi3O8 K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -10.50 -13.39 -2.89 O2 + O2(g) -10.68 -13.57 -2.89 O2 Quartz -1.40 -5.38 -3.98 SiO2 SiO2(a) -2.67 -5.38 -2.71 SiO2 @@ -2779,7 +2779,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 ----------------------------Description of solution---------------------------- pH = 8.990 Charge balance - pe = 9.226 Adjusted to redox equilibrium + pe = 9.180 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.406e-05 Mass of water (kg) = 1.000e+00 @@ -2807,13 +2807,13 @@ Al 6.045e-07 Al(OH)2+ 2.279e-12 2.269e-12 -11.642 -11.644 -0.002 AlOH+2 3.015e-16 2.963e-16 -15.521 -15.528 -0.008 Al+3 3.174e-20 3.052e-20 -19.498 -19.515 -0.017 -H(0) 5.229e-40 - H2 2.614e-40 2.614e-40 -39.583 -39.583 0.000 +H(0) 6.471e-40 + H2 3.235e-40 3.235e-40 -39.490 -39.490 0.000 K 1.406e-05 K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 KOH 4.742e-11 4.742e-11 -10.324 -10.324 0.000 -O(0) 1.220e-13 - O2 6.099e-14 6.099e-14 -13.215 -13.215 0.000 +O(0) 7.965e-14 + O2 3.982e-14 3.982e-14 -13.400 -13.400 0.000 Si 2.872e-05 H4SiO4 2.509e-05 2.509e-05 -4.600 -4.600 0.000 H3SiO4- 3.631e-06 3.615e-06 -5.440 -5.442 -0.002 @@ -2826,12 +2826,12 @@ Si 2.872e-05 Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 Chalcedony -1.05 -4.60 -3.55 SiO2 Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -3.09 -2.21 0.88 KAlSi3O8 K-mica -0.27 12.70 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.32 -13.21 -2.89 O2 + O2(g) -10.51 -13.40 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2880,7 +2880,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 ----------------------------Description of solution---------------------------- pH = 9.339 Charge balance - pe = 8.781 Adjusted to redox equilibrium + pe = 9.157 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 8.445e-05 Mass of water (kg) = 1.000e+00 @@ -2890,7 +2890,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.113e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3073 + Iterations = 3217 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -2908,13 +2908,13 @@ Al 9.274e-08 Al(OH)2+ 6.994e-14 6.920e-14 -13.155 -13.160 -0.005 AlOH+2 4.217e-18 4.041e-18 -17.375 -17.393 -0.018 Al+3 2.046e-22 1.862e-22 -21.689 -21.730 -0.041 -H(0) 8.124e-40 - H2 4.062e-40 4.062e-40 -39.391 -39.391 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.142 -40.142 0.000 K 8.444e-05 K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000 -O(0) 5.053e-14 - O2 2.526e-14 2.526e-14 -13.597 -13.597 0.000 +O(0) 1.603e-12 + O2 8.015e-13 8.015e-13 -12.096 -12.096 0.000 Si 2.533e-04 H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000 H3SiO4- 6.222e-05 6.157e-05 -4.206 -4.211 -0.005 @@ -2927,12 +2927,12 @@ Si 2.533e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -36.99 -40.14 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -10.71 -13.60 -2.89 O2 + O2(g) -9.20 -12.10 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -2982,7 +2982,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.729 Adjusted to redox equilibrium + pe = 9.113 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.273e-04 Mass of water (kg) = 1.000e+00 @@ -2990,7 +2990,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.115e-10 + Electrical balance (eq) = -1.114e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1790 Total H = 1.110123e+02 @@ -3010,13 +3010,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 8.224e-40 - H2 4.112e-40 4.112e-40 -39.386 -39.386 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.154 -40.154 0.000 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 4.930e-14 - O2 2.465e-14 2.465e-14 -13.608 -13.608 0.000 +O(0) 1.694e-12 + O2 8.470e-13 8.470e-13 -12.072 -12.072 0.000 Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 @@ -3029,12 +3029,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony 0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -37.00 -40.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar 0.00 0.87 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -10.72 -13.61 -2.89 O2 + O2(g) -9.18 -12.07 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 diff --git a/ex6A-B.sel b/ex6A-B.sel index 57b42cdd..c2e09f12 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00609 10.3913 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 - 3 react 1 -99 0 1 8.2125 9.18486 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610 - 4 react 1 -99 0 1 9.10891 8.28845 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471 - 5 react 1 -99 0 1 9.3893 8.00795 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 - 6 react 1 -99 0 1 8.35402 9.04332 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.5744 -5.5774 - 7 react 1 -99 0 1 9.06998 -3.25852 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175 - 8 react 1 -99 0 1 7.03143 -1.25583 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 - 8 react 1 -99 0 2 7.10578 11.4644 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 - 8 react 1 -99 0 3 7.24112 -1.23087 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406 - 8 react 1 -99 0 4 7.45138 -1.59139 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284 - 8 react 1 -99 0 5 7.71458 -2.00498 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4627 -8.4657 - 8 react 1 -99 0 6 7.89551 9.81121 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 - 8 react 1 -99 0 7 8.17803 9.60452 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 - 8 react 1 -99 0 8 8.48402 -2.76934 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076 - 8 react 1 -99 0 9 8.77878 8.98547 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 0.0000 -0.7276 -3.9737 - 8 react 1 -99 0 10 9.0347 -3.37711 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 - 8 react 1 -99 0 11 9.07198 8.47418 -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 8.39656 -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 -3.51496 -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 8.43752 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 + 2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 + 3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610 + 4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471 + 5 react 1 -99 0 1 9.3893 8.71926 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 + 6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.5744 -5.5774 + 7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175 + 8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 + 8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 + 8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406 + 8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284 + 8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4627 -8.4657 + 8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 + 8 react 1 -99 0 7 8.17803 10.4976 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 + 8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076 + 8 react 1 -99 0 9 8.77878 9.72117 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 0.0000 -0.7276 -3.9737 + 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 + 8 react 1 -99 0 11 9.07198 8.86066 -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 8.83747 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 + 8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 + 8 react 1 -99 0 14 9.3893 8.92355 -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 diff --git a/ex7.out b/ex7.out index 44479e32..3665a970 100644 --- a/ex7.out +++ b/ex7.out @@ -236,7 +236,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 18 Total H = 1.110146e+02 Total O = 5.552186e+01 @@ -331,7 +331,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 + Iterations = 38 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -441,7 +441,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 29 Total H = 1.110187e+02 Total O = 5.552385e+01 @@ -551,7 +551,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 23 Total H = 1.110189e+02 Total O = 5.552477e+01 @@ -1209,9 +1209,9 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 Total alkalinity (eq/kg) = 8.570e-03 Total CO2 (mol/kg) = 2.450e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.011e-10 + Electrical balance (eq) = -1.072e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 23 Total H = 1.110473e+02 Total O = 5.556816e+01 diff --git a/ex8.out b/ex8.out index 5dbc5094..df642144 100644 --- a/ex8.out +++ b/ex8.out @@ -87,7 +87,7 @@ Initial solution 1. Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.940e-16 + Electrical balance (eq) = 6.936e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -148,7 +148,7 @@ Initial solution 2. Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.815e-16 + Electrical balance (eq) = 7.849e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -1913,9 +1913,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Fix_H+, Pure phase with add formula has not converged. - SI may be a local minimum. Residual: 3.626412e-04 - Using solution 2. Using surface 1. Using pure phase assemblage 1. @@ -1935,7 +1932,7 @@ Hfo 2.008e-01 sigma, C/m**2 1.228e-01 psi, V -4.779e+00 -F*psi/RT - 8.405e-03 exp(-F*psi/RT) + 8.404e-03 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -1945,9 +1942,9 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583 + Hfo_sOH2+ 2.613e-06 0.523 2.613e-06 -5.583 Hfo_sOH 2.054e-06 0.411 2.054e-06 -5.687 - Hfo_sOZn+ 2.964e-07 0.059 2.964e-07 -6.528 + Hfo_sOZn+ 2.962e-07 0.059 2.962e-07 -6.528 Hfo_sO- 3.700e-08 0.007 3.700e-08 -7.432 Hfo_w @@ -1956,9 +1953,9 @@ Hfo_w Species Moles Fraction Molality Molality Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 - Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059 + Hfo_wOH 8.733e-05 0.437 8.733e-05 -4.059 Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 - Hfo_wOZn+ 1.320e-08 0.000 1.320e-08 -7.880 + Hfo_wOZn+ 1.319e-08 0.000 1.319e-08 -7.880 -----------------------------Solution composition------------------------------ @@ -1971,17 +1968,17 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance - pe = 15.094 Adjusted to redox equilibrium + pe = 15.095 Adjusted to redox equilibrium Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.210e-05 + Total alkalinity (eq/kg) = -1.211e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 22 + Iterations = 21 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -1990,8 +1987,8 @@ Hfo_w Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.211e-05 9.996e-06 -4.917 -5.000 -0.083 - OH- 1.310e-09 9.980e-10 -8.883 -9.001 -0.118 + H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083 + OH- 1.310e-09 9.977e-10 -8.883 -9.001 -0.118 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 @@ -1999,22 +1996,22 @@ N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 N(0) 1.543e-06 - N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 + N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 N(3) 2.412e-13 - NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 + NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.967e-02 Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 - NaOH 5.023e-11 5.140e-11 -10.299 -10.289 0.010 -O(0) 3.857e-06 + NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010 +O(0) 3.858e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 Zn 9.969e-05 Zn+2 9.969e-05 3.754e-05 -4.001 -4.426 -0.424 - ZnOH+ 5.251e-09 4.104e-09 -8.280 -8.387 -0.107 - Zn(OH)2 4.590e-12 4.697e-12 -11.338 -11.328 0.010 - Zn(OH)3- 1.895e-18 1.481e-18 -17.722 -17.829 -0.107 - Zn(OH)4-2 6.275e-26 2.340e-26 -25.202 -25.631 -0.428 + ZnOH+ 5.249e-09 4.102e-09 -8.280 -8.387 -0.107 + Zn(OH)2 4.587e-12 4.694e-12 -11.338 -11.328 0.010 + Zn(OH)3- 1.893e-18 1.479e-18 -17.723 -17.830 -0.107 + Zn(OH)4-2 6.266e-26 2.337e-26 -25.203 -25.631 -0.428 ------------------------------Saturation indices------------------------------- @@ -2505,7 +2502,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -5.823e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 23 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -2522,17 +2519,17 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 -N(0) 4.140e-07 - N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 -N(3) 4.656e-13 - NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 +N(0) 4.143e-07 + N2 2.072e-07 2.120e-07 -6.684 -6.674 0.010 +N(3) 4.657e-13 + NO2- 4.657e-13 3.510e-13 -12.332 -12.455 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.975e-02 Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 O(0) 1.035e-06 - O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 + O2 5.173e-07 5.294e-07 -6.286 -6.276 0.010 Zn 9.549e-05 Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424 ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107 @@ -3160,7 +3157,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -2.514e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 + Iterations = 22 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3175,19 +3172,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 -N(0) 7.993e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 + NH4+ 0.000e+00 0.000e+00 -54.597 -54.725 -0.128 + NH3 0.000e+00 0.000e+00 -56.730 -56.720 0.010 +N(0) 8.022e-08 + N2 4.011e-08 4.104e-08 -7.397 -7.387 0.010 N(3) 1.060e-12 - NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 + NO2- 1.060e-12 7.992e-13 -11.975 -12.097 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.985e-02 Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 -O(0) 1.998e-07 - O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 +O(0) 1.996e-07 + O2 9.978e-08 1.021e-07 -7.001 -6.991 0.010 Zn 6.245e-05 Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 @@ -3439,8 +3436,8 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 -N(0) 4.145e-08 - N2 2.072e-08 2.121e-08 -7.684 -7.674 0.010 +N(0) 4.142e-08 + N2 2.071e-08 2.119e-08 -7.684 -7.674 0.010 N(3) 1.473e-12 NO2- 1.473e-12 1.110e-12 -11.832 -11.955 -0.123 N(5) 1.000e-01 @@ -3449,7 +3446,7 @@ Na 9.991e-02 Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 O(0) 1.035e-07 - O2 5.173e-08 5.294e-08 -7.286 -7.276 0.010 + O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 Zn 3.750e-05 Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 diff --git a/ex8.sel b/ex8.sel index 0cb88d1d..5f55c4e2 100644 --- a/ex8.sel +++ b/ex8.sel @@ -12,7 +12,7 @@ 12 react 1 -99 0 1 7.5 12.2374 1.1903e-09 4.0447e-09 9.4740e-08 13 react 1 -99 0 1 7.75 11.9517 4.2114e-10 4.0771e-09 9.5483e-08 14 react 1 -99 0 1 8 11.666 1.4799e-10 4.0887e-09 9.5749e-08 - 15 react 2 -99 0 1 5.00016 15.0944 9.9685e-05 1.3195e-08 2.9638e-07 + 15 react 2 -99 0 1 5 15.0946 9.9686e-05 1.3187e-08 2.9620e-07 16 react 2 -99 0 1 5.25 14.8089 9.9220e-05 3.6081e-08 7.3494e-07 17 react 2 -99 0 1 5.5 14.5231 9.8300e-05 9.7297e-08 1.5866e-06 18 react 2 -99 0 1 5.75 14.2374 9.6947e-05 2.5891e-07 2.7658e-06 @@ -21,7 +21,7 @@ 21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06 22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06 23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06 - 24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06 + 24 react 2 -99 0 1 7.25 12.523 6.1786e-05 3.2572e-05 4.9732e-06 25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06 26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06 27 react 2 -99 0 1 8 11.666 2.5127e-05 6.7404e-05 4.9897e-06 diff --git a/ex9.out b/ex9.out index 0e8238dd..d9248edd 100644 --- a/ex9.out +++ b/ex9.out @@ -174,7 +174,7 @@ Initial solution 1. Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -2.549e-19 + Electrical balance (eq) = -1.761e-19 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -260,7 +260,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.511e-16 + Electrical balance (eq) = 8.629e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 Total H = 1.110124e+02 @@ -355,7 +355,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.443e-16 + Electrical balance (eq) = 8.532e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -450,7 +450,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 9.302e-16 + Electrical balance (eq) = 9.307e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -545,7 +545,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.863e-15 + Electrical balance (eq) = 6.860e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -640,7 +640,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.862e-15 + Electrical balance (eq) = 6.860e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -735,7 +735,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.872e-15 + Electrical balance (eq) = 6.858e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -830,7 +830,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.869e-15 + Electrical balance (eq) = 6.846e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -925,7 +925,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.875e-15 + Electrical balance (eq) = 6.842e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -1020,7 +1020,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.284e-14 + Electrical balance (eq) = 5.281e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1115,7 +1115,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.592e-14 + Electrical balance (eq) = 5.589e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1210,7 +1210,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.634e-14 + Electrical balance (eq) = 5.631e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02