diff --git a/ex10.out b/ex10.out index ee6e6bd1..b09da107 100644 --- a/ex10.out +++ b/ex10.out @@ -218,7 +218,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 H2O 5.551e+01 9.989e-01 1.744 0.000 0.000 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.108 -120.105 0.003 + CH4 0.000e+00 0.000e+00 -120.110 -120.107 0.003 C(4) 5.392e-02 CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 @@ -230,10 +230,10 @@ Ca 1.054e-02 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 -H(0) 2.478e-39 - H2 1.239e-39 1.248e-39 -38.907 -38.904 0.003 -O(0) 5.310e-15 - O2 2.655e-15 2.673e-15 -14.576 -14.573 0.003 +H(0) 2.475e-39 + H2 1.238e-39 1.246e-39 -38.907 -38.904 0.003 +O(0) 5.323e-15 + O2 2.662e-15 2.679e-15 -14.575 -14.572 0.003 ------------------------------Saturation indices------------------------------- diff --git a/ex11.out b/ex11.out index 3741c1d2..7fc208e2 100644 --- a/ex11.out +++ b/ex11.out @@ -223,7 +223,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.307e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.637e-19 + Total alkalinity (eq/kg) = 2.341e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -421,7 +421,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.993e-19 + Total alkalinity (eq/kg) = 1.722e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -512,7 +512,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.511e-19 + Total alkalinity (eq/kg) = -2.657e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -605,11 +605,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.699e-20 + Total alkalinity (eq/kg) = 1.393e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.808e-19 + Electrical balance (eq) = 7.640e-19 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 Total H = 1.110124e+02 @@ -1337,7 +1337,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.944e-19 + Total alkalinity (eq/kg) = 4.575e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -1624,7 +1624,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.832e-18 + Total alkalinity (eq/kg) = 1.329e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -1913,7 +1913,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.638e-18 + Total alkalinity (eq/kg) = 2.022e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2205,7 +2205,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.723e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.703e-18 + Total alkalinity (eq/kg) = 6.515e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2497,7 +2497,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.799e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.850e-18 + Total alkalinity (eq/kg) = 1.136e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2789,11 +2789,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.127e-19 + Total alkalinity (eq/kg) = -1.095e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.158e-15 + Electrical balance (eq) = 1.161e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110124e+02 diff --git a/ex12a.sel b/ex12a.sel index b606338c..13f8035a 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 9.048612448175e-05 + 2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448176e-05 3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05 - 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596726e-05 -1.979378199419e-05 + 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199419e-05 5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06 6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07 7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08 @@ -106,22 +106,22 @@ 19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01 - 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866213e-05 + 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873127385e-08 3.939740866215e-05 0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01 1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01 - 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365543e-06 5.528630608452e-05 + 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365543e-06 5.528630608454e-05 1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01 2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00 - 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359624e-06 1.472462813060e-05 + 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359611e-06 1.472462813059e-05 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00 3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00 - 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543672e-06 -3.888438053035e-06 + 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543669e-06 -3.888438053034e-06 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00 - 4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00 - 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890136e-06 -2.576981223895e-06 + 4.16667 8.080184009388e-02 8.080184694437e-02 2.391919814987e+01 2.128765884991e+00 + 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890134e-06 -2.576981223895e-06 4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00 5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01 - 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07 + 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120804e-06 -5.025353109460e-07 5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01 6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01 6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08 @@ -130,7 +130,7 @@ 7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09 7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557118e-02 8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02 - 8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984977e-07 -9.008061084843e-11 + 8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11 8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03 9.16667 9.420115605087e-09 9.420118494078e-09 2.399999999061e+01 4.290208467916e-03 9.5 2.409789753518e-09 2.409790536013e-09 2.399999999763e+01 2.633460429579e-03 @@ -144,7 +144,7 @@ 12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02 12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02 12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02 - 13.1667 6.755207229881e-05 6.755208441214e-05 2.399993244787e+01 5.382725013175e-02 + 13.1667 6.755207229881e-05 6.755208441215e-05 2.399993244787e+01 5.382725013175e-02 13.5 1.865949099352e-04 1.865949406769e-04 2.399981340498e+01 7.795002257855e-02 13.8333 4.931967003130e-04 4.931967745828e-04 2.399950680310e+01 1.107853267574e-01 14.1667 1.246472753669e-03 1.246472924261e-03 2.399875352688e+01 1.545304347559e-01 diff --git a/ex14.out b/ex14.out index 4037c600..adee0505 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) = -8.594e-16 + Electrical balance (eq) = -4.829e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110158e+02 @@ -267,7 +267,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 Total alkalinity (eq/kg) = 2.441e-03 Total CO2 (mol/kg) = 3.514e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.948e-15 + Electrical balance (eq) = -3.676e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110158e+02 @@ -866,7 +866,7 @@ X 1.000e+00 mol Temperature (deg C) = 25.000 Electrical balance (eq) = -8.721e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 - Iterations = 24 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.552983e+01 diff --git a/ex2.out b/ex2.out index fdef31f7..834159c3 100644 --- a/ex2.out +++ b/ex2.out @@ -146,14 +146,14 @@ Ca 1.564e-02 CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 CaOH+ 1.204e-08 1.001e-08 -7.919 -7.999 -0.080 CaHSO4+ 3.166e-09 2.633e-09 -8.499 -8.580 -0.080 -H(0) 4.399e-39 - H2 2.199e-39 2.221e-39 -38.658 -38.654 0.004 -O(0) 1.673e-15 - O2 8.366e-16 8.447e-16 -15.078 -15.073 0.004 +H(0) 4.393e-39 + H2 2.196e-39 2.218e-39 -38.658 -38.654 0.004 +O(0) 1.677e-15 + O2 8.387e-16 8.468e-16 -15.076 -15.072 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.640 -117.725 -0.084 - H2S 0.000e+00 0.000e+00 -117.854 -117.850 0.004 - S-2 0.000e+00 0.000e+00 -123.264 -123.576 -0.312 + HS- 0.000e+00 0.000e+00 -117.643 -117.727 -0.084 + H2S 0.000e+00 0.000e+00 -117.856 -117.852 0.004 + S-2 0.000e+00 0.000e+00 -123.266 -123.578 -0.312 S(6) 1.564e-02 SO4-2 1.045e-02 5.075e-03 -1.981 -2.295 -0.313 CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 @@ -223,14 +223,14 @@ Ca 1.569e-02 CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 CaOH+ 1.167e-08 9.704e-09 -7.933 -8.013 -0.080 CaHSO4+ 3.337e-09 2.774e-09 -8.477 -8.557 -0.080 -H(0) 6.344e-39 - H2 3.172e-39 3.203e-39 -38.499 -38.495 0.004 -O(0) 1.687e-15 - O2 8.435e-16 8.517e-16 -15.074 -15.070 0.004 +H(0) 6.346e-39 + H2 3.173e-39 3.204e-39 -38.499 -38.494 0.004 +O(0) 1.686e-15 + O2 8.428e-16 8.510e-16 -15.074 -15.070 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.121 -117.205 -0.084 - H2S 0.000e+00 0.000e+00 -117.334 -117.330 0.004 - S-2 0.000e+00 0.000e+00 -122.728 -123.040 -0.312 + HS- 0.000e+00 0.000e+00 -117.120 -117.205 -0.084 + H2S 0.000e+00 0.000e+00 -117.333 -117.329 0.004 + S-2 0.000e+00 0.000e+00 -122.727 -123.040 -0.312 S(6) 1.569e-02 SO4-2 1.046e-02 5.073e-03 -1.981 -2.295 -0.314 CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 @@ -300,14 +300,14 @@ Ca 1.574e-02 CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 CaOH+ 1.132e-08 9.405e-09 -7.946 -8.027 -0.080 CaHSO4+ 3.516e-09 2.922e-09 -8.454 -8.534 -0.080 -H(0) 9.159e-39 - H2 4.580e-39 4.624e-39 -38.339 -38.335 0.004 -O(0) 1.689e-15 - O2 8.444e-16 8.526e-16 -15.073 -15.069 0.004 +H(0) 9.165e-39 + H2 4.583e-39 4.627e-39 -38.339 -38.335 0.004 +O(0) 1.687e-15 + O2 8.433e-16 8.515e-16 -15.074 -15.070 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.599 -116.683 -0.085 - H2S 0.000e+00 0.000e+00 -116.811 -116.807 0.004 - S-2 0.000e+00 0.000e+00 -122.189 -122.502 -0.313 + HS- 0.000e+00 0.000e+00 -116.598 -116.682 -0.085 + H2S 0.000e+00 0.000e+00 -116.810 -116.806 0.004 + S-2 0.000e+00 0.000e+00 -122.188 -122.501 -0.313 S(6) 1.574e-02 SO4-2 1.047e-02 5.071e-03 -1.980 -2.295 -0.315 CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 @@ -350,7 +350,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 ----------------------------Description of solution---------------------------- pH = 7.027 Charge balance - pe = 10.480 Adjusted to redox equilibrium + pe = 10.479 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.189e-02 Mass of water (kg) = 9.645e-01 @@ -377,14 +377,14 @@ Ca 1.579e-02 CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 CaOH+ 1.097e-08 9.117e-09 -7.960 -8.040 -0.081 CaHSO4+ 3.703e-09 3.076e-09 -8.431 -8.512 -0.081 -H(0) 1.319e-38 - H2 6.596e-39 6.660e-39 -38.181 -38.177 0.004 -O(0) 1.691e-15 - O2 8.453e-16 8.535e-16 -15.073 -15.069 0.004 +H(0) 1.327e-38 + H2 6.637e-39 6.701e-39 -38.178 -38.174 0.004 +O(0) 1.670e-15 + O2 8.349e-16 8.430e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.080 -116.165 -0.085 - H2S 0.000e+00 0.000e+00 -116.292 -116.288 0.004 - S-2 0.000e+00 0.000e+00 -121.654 -121.968 -0.314 + HS- 0.000e+00 0.000e+00 -116.069 -116.154 -0.085 + H2S 0.000e+00 0.000e+00 -116.281 -116.277 0.004 + S-2 0.000e+00 0.000e+00 -121.644 -121.957 -0.314 S(6) 1.579e-02 SO4-2 1.047e-02 5.067e-03 -1.980 -2.295 -0.315 CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 @@ -397,11 +397,11 @@ S(6) 1.579e-02 Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.01 -38.18 -3.16 H2 + H2(g) -35.01 -38.17 -3.16 H2 H2O(g) -1.43 0.00 1.43 H2O - H2S(g) -115.26 -116.29 -1.03 H2S + H2S(g) -115.25 -116.28 -1.03 H2S O2(g) -12.16 -15.07 -2.91 O2 - Sulfur -86.09 -81.27 4.81 S + Sulfur -86.08 -81.27 4.81 S Reaction step 5. @@ -455,13 +455,13 @@ Ca 1.584e-02 CaOH+ 1.064e-08 8.838e-09 -7.973 -8.054 -0.081 CaHSO4+ 3.899e-09 3.238e-09 -8.409 -8.490 -0.081 H(0) 1.907e-38 - H2 9.533e-39 9.625e-39 -38.021 -38.017 0.004 -O(0) 1.673e-15 - O2 8.363e-16 8.445e-16 -15.078 -15.073 0.004 + H2 9.535e-39 9.628e-39 -38.021 -38.016 0.004 +O(0) 1.672e-15 + O2 8.360e-16 8.441e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.555 -115.640 -0.085 H2S 0.000e+00 0.000e+00 -115.766 -115.762 0.004 - S-2 0.000e+00 0.000e+00 -121.113 -121.427 -0.314 + S-2 0.000e+00 0.000e+00 -121.112 -121.427 -0.314 S(6) 1.584e-02 SO4-2 1.048e-02 5.063e-03 -1.980 -2.296 -0.316 CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 @@ -504,7 +504,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 ----------------------------Description of solution---------------------------- pH = 7.001 Charge balance - pe = 10.345 Adjusted to redox equilibrium + pe = 10.344 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.193e-02 Mass of water (kg) = 9.645e-01 @@ -531,14 +531,14 @@ Ca 1.588e-02 CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 CaOH+ 1.032e-08 8.569e-09 -7.986 -8.067 -0.081 CaHSO4+ 4.103e-09 3.406e-09 -8.387 -8.468 -0.081 -H(0) 2.722e-38 - H2 1.361e-38 1.374e-38 -37.866 -37.862 0.004 -O(0) 1.687e-15 - O2 8.437e-16 8.519e-16 -15.074 -15.070 0.004 +H(0) 2.735e-38 + H2 1.367e-38 1.381e-38 -37.864 -37.860 0.004 +O(0) 1.672e-15 + O2 8.361e-16 8.442e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.050 -115.135 -0.085 - H2S 0.000e+00 0.000e+00 -115.260 -115.256 0.004 - S-2 0.000e+00 0.000e+00 -120.592 -120.906 -0.315 + HS- 0.000e+00 0.000e+00 -115.042 -115.127 -0.085 + H2S 0.000e+00 0.000e+00 -115.253 -115.248 0.004 + S-2 0.000e+00 0.000e+00 -120.584 -120.899 -0.315 S(6) 1.588e-02 SO4-2 1.048e-02 5.059e-03 -1.980 -2.296 -0.316 CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 @@ -553,9 +553,9 @@ S(6) 1.588e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.69 -37.86 -3.17 H2 H2O(g) -1.38 0.00 1.38 H2O - H2S(g) -114.20 -115.26 -1.05 H2S - O2(g) -12.14 -15.07 -2.93 O2 - Sulfur -85.33 -80.57 4.77 S + H2S(g) -114.20 -115.25 -1.05 H2S + O2(g) -12.15 -15.07 -2.93 O2 + Sulfur -85.33 -80.56 4.77 S Reaction step 7. @@ -581,7 +581,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.278 Adjusted to redox equilibrium + pe = 10.277 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 @@ -608,14 +608,14 @@ Ca 1.592e-02 CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 CaOH+ 1.001e-08 8.310e-09 -7.999 -8.080 -0.081 CaHSO4+ 4.317e-09 3.582e-09 -8.365 -8.446 -0.081 -H(0) 3.891e-38 - H2 1.946e-38 1.964e-38 -37.711 -37.707 0.004 -O(0) 1.691e-15 - O2 8.455e-16 8.537e-16 -15.073 -15.069 0.004 +H(0) 3.905e-38 + H2 1.953e-38 1.972e-38 -37.709 -37.705 0.004 +O(0) 1.679e-15 + O2 8.394e-16 8.475e-16 -15.076 -15.072 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.543 -114.628 -0.085 - H2S 0.000e+00 0.000e+00 -114.752 -114.748 0.004 - S-2 0.000e+00 0.000e+00 -120.068 -120.384 -0.315 + HS- 0.000e+00 0.000e+00 -114.537 -114.622 -0.085 + H2S 0.000e+00 0.000e+00 -114.746 -114.742 0.004 + S-2 0.000e+00 0.000e+00 -120.062 -120.377 -0.315 S(6) 1.592e-02 SO4-2 1.048e-02 5.053e-03 -1.979 -2.296 -0.317 CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 @@ -630,9 +630,9 @@ S(6) 1.592e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.53 -37.71 -3.18 H2 H2O(g) -1.36 0.00 1.36 H2O - H2S(g) -113.68 -114.75 -1.06 H2S + H2S(g) -113.68 -114.74 -1.06 H2S O2(g) -12.14 -15.07 -2.93 O2 - Sulfur -84.96 -80.22 4.74 S + Sulfur -84.96 -80.21 4.74 S Reaction step 8. @@ -685,14 +685,14 @@ Ca 1.596e-02 CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 CaOH+ 9.715e-09 8.059e-09 -8.013 -8.094 -0.081 CaHSO4+ 4.540e-09 3.766e-09 -8.343 -8.424 -0.081 -H(0) 5.489e-38 - H2 2.745e-38 2.771e-38 -37.562 -37.557 0.004 -O(0) 1.731e-15 - O2 8.655e-16 8.739e-16 -15.063 -15.059 0.004 +H(0) 5.486e-38 + H2 2.743e-38 2.770e-38 -37.562 -37.558 0.004 +O(0) 1.733e-15 + O2 8.665e-16 8.749e-16 -15.062 -15.058 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.058 -114.143 -0.085 - H2S 0.000e+00 0.000e+00 -114.266 -114.262 0.004 - S-2 0.000e+00 0.000e+00 -119.567 -119.883 -0.316 + HS- 0.000e+00 0.000e+00 -114.059 -114.144 -0.085 + H2S 0.000e+00 0.000e+00 -114.267 -114.262 0.004 + S-2 0.000e+00 0.000e+00 -119.568 -119.884 -0.316 S(6) 1.596e-02 SO4-2 1.049e-02 5.047e-03 -1.979 -2.297 -0.318 CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 @@ -735,7 +735,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.962 Charge balance - pe = 10.144 Adjusted to redox equilibrium + pe = 10.145 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 @@ -743,9 +743,9 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 33.000 - Electrical balance (eq) = -1.034e-10 + Electrical balance (eq) = -1.033e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Iterations = 20 Total H = 1.070741e+02 Total O = 5.359877e+01 @@ -762,14 +762,14 @@ Ca 1.599e-02 CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 CaOH+ 9.427e-09 7.818e-09 -8.026 -8.107 -0.081 CaHSO4+ 4.772e-09 3.957e-09 -8.321 -8.403 -0.081 -H(0) 7.963e-38 - H2 3.981e-38 4.020e-38 -37.400 -37.396 0.004 -O(0) 1.669e-15 - O2 8.343e-16 8.424e-16 -15.079 -15.074 0.004 +H(0) 7.932e-38 + H2 3.966e-38 4.004e-38 -37.402 -37.397 0.004 +O(0) 1.681e-15 + O2 8.407e-16 8.489e-16 -15.075 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.524 -113.609 -0.086 - H2S 0.000e+00 0.000e+00 -113.730 -113.726 0.004 - S-2 0.000e+00 0.000e+00 -119.017 -119.333 -0.316 + HS- 0.000e+00 0.000e+00 -113.530 -113.616 -0.086 + H2S 0.000e+00 0.000e+00 -113.737 -113.733 0.004 + S-2 0.000e+00 0.000e+00 -119.024 -119.340 -0.316 S(6) 1.599e-02 SO4-2 1.048e-02 5.041e-03 -1.979 -2.297 -0.318 CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 @@ -784,9 +784,9 @@ S(6) 1.599e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.21 -37.40 -3.18 H2 H2O(g) -1.31 0.00 1.31 H2O - H2S(g) -112.64 -113.73 -1.08 H2S + H2S(g) -112.65 -113.73 -1.08 H2S O2(g) -12.13 -15.07 -2.95 O2 - Sulfur -84.21 -79.51 4.70 S + Sulfur -84.22 -79.52 4.70 S Reaction step 10. @@ -812,7 +812,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.950 Charge balance - pe = 10.078 Adjusted to redox equilibrium + pe = 10.079 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.193e-02 Mass of water (kg) = 9.645e-01 @@ -839,14 +839,14 @@ Ca 1.602e-02 CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 CaOH+ 9.149e-09 7.585e-09 -8.039 -8.120 -0.081 CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 -H(0) 1.131e-37 - H2 5.655e-38 5.710e-38 -37.248 -37.243 0.004 -O(0) 1.670e-15 - O2 8.348e-16 8.429e-16 -15.078 -15.074 0.004 +H(0) 1.126e-37 + H2 5.631e-38 5.686e-38 -37.249 -37.245 0.004 +O(0) 1.684e-15 + O2 8.419e-16 8.501e-16 -15.075 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.025 -113.111 -0.086 - H2S 0.000e+00 0.000e+00 -113.231 -113.226 0.004 - S-2 0.000e+00 0.000e+00 -118.503 -118.819 -0.317 + HS- 0.000e+00 0.000e+00 -113.033 -113.118 -0.086 + H2S 0.000e+00 0.000e+00 -113.238 -113.234 0.004 + S-2 0.000e+00 0.000e+00 -118.510 -118.827 -0.317 S(6) 1.602e-02 SO4-2 1.048e-02 5.034e-03 -1.980 -2.298 -0.319 CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 @@ -859,11 +859,11 @@ S(6) 1.602e-02 Anhydrite -0.18 -4.59 -4.41 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.06 -37.24 -3.19 H2 + H2(g) -34.06 -37.25 -3.19 H2 H2O(g) -1.28 0.00 1.28 H2O - H2S(g) -112.13 -113.23 -1.10 H2S + H2S(g) -112.14 -113.23 -1.10 H2S O2(g) -12.12 -15.07 -2.95 O2 - Sulfur -83.85 -79.17 4.68 S + Sulfur -83.85 -79.18 4.68 S Reaction step 11. @@ -889,7 +889,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.937 Charge balance - pe = 10.015 Adjusted to redox equilibrium + pe = 10.013 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 @@ -916,14 +916,14 @@ Ca 1.605e-02 CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 CaOH+ 8.881e-09 7.360e-09 -8.052 -8.133 -0.082 CaHSO4+ 5.267e-09 4.365e-09 -8.278 -8.360 -0.082 -H(0) 1.588e-37 - H2 7.942e-38 8.019e-38 -37.100 -37.096 0.004 -O(0) 1.701e-15 - O2 8.506e-16 8.588e-16 -15.070 -15.066 0.004 +H(0) 1.601e-37 + H2 8.003e-38 8.081e-38 -37.097 -37.093 0.004 +O(0) 1.675e-15 + O2 8.375e-16 8.457e-16 -15.077 -15.073 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.546 -112.632 -0.086 - H2S 0.000e+00 0.000e+00 -112.750 -112.746 0.004 - S-2 0.000e+00 0.000e+00 -118.008 -118.325 -0.317 + HS- 0.000e+00 0.000e+00 -112.533 -112.619 -0.086 + H2S 0.000e+00 0.000e+00 -112.737 -112.732 0.004 + S-2 0.000e+00 0.000e+00 -117.994 -118.311 -0.317 S(6) 1.605e-02 SO4-2 1.048e-02 5.026e-03 -1.980 -2.299 -0.319 CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 @@ -936,11 +936,11 @@ S(6) 1.605e-02 Anhydrite -0.17 -4.59 -4.42 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.90 -37.10 -3.19 H2 + H2(g) -33.90 -37.09 -3.19 H2 H2O(g) -1.26 0.00 1.26 H2O - H2S(g) -111.64 -112.75 -1.11 H2S - O2(g) -12.11 -15.07 -2.96 O2 - Sulfur -83.50 -78.84 4.66 S + H2S(g) -111.63 -112.73 -1.11 H2S + O2(g) -12.12 -15.07 -2.96 O2 + Sulfur -83.49 -78.83 4.66 S Reaction step 12. @@ -993,14 +993,14 @@ Ca 1.608e-02 CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 CaOH+ 8.622e-09 7.143e-09 -8.064 -8.146 -0.082 CaHSO4+ 5.530e-09 4.582e-09 -8.257 -8.339 -0.082 -H(0) 2.287e-37 - H2 1.144e-37 1.155e-37 -36.942 -36.938 0.004 -O(0) 1.641e-15 - O2 8.206e-16 8.285e-16 -15.086 -15.082 0.004 +H(0) 2.288e-37 + H2 1.144e-37 1.155e-37 -36.942 -36.937 0.004 +O(0) 1.640e-15 + O2 8.198e-16 8.277e-16 -15.086 -15.082 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.023 -112.109 -0.086 - H2S 0.000e+00 0.000e+00 -112.225 -112.221 0.004 - S-2 0.000e+00 0.000e+00 -117.468 -117.786 -0.318 + HS- 0.000e+00 0.000e+00 -112.022 -112.108 -0.086 + H2S 0.000e+00 0.000e+00 -112.224 -112.220 0.004 + S-2 0.000e+00 0.000e+00 -117.467 -117.785 -0.318 S(6) 1.608e-02 SO4-2 1.047e-02 5.018e-03 -1.980 -2.300 -0.320 CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 @@ -1070,14 +1070,14 @@ Ca 1.610e-02 CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 CaOH+ 8.373e-09 6.934e-09 -8.077 -8.159 -0.082 CaHSO4+ 5.804e-09 4.807e-09 -8.236 -8.318 -0.082 -H(0) 3.194e-37 - H2 1.597e-37 1.612e-37 -36.797 -36.793 0.004 -O(0) 1.676e-15 - O2 8.381e-16 8.462e-16 -15.077 -15.073 0.004 +H(0) 3.202e-37 + H2 1.601e-37 1.616e-37 -36.796 -36.791 0.004 +O(0) 1.668e-15 + O2 8.340e-16 8.421e-16 -15.079 -15.075 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.552 -111.638 -0.086 - H2S 0.000e+00 0.000e+00 -111.753 -111.749 0.004 - S-2 0.000e+00 0.000e+00 -116.982 -117.300 -0.318 + HS- 0.000e+00 0.000e+00 -111.548 -111.634 -0.086 + H2S 0.000e+00 0.000e+00 -111.749 -111.745 0.004 + S-2 0.000e+00 0.000e+00 -116.978 -117.296 -0.318 S(6) 1.610e-02 SO4-2 1.047e-02 5.009e-03 -1.980 -2.300 -0.320 CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 @@ -1092,9 +1092,9 @@ S(6) 1.610e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.59 -36.79 -3.20 H2 H2O(g) -1.21 0.00 1.21 H2O - H2S(g) -110.62 -111.75 -1.13 H2S - O2(g) -12.10 -15.07 -2.97 O2 - Sulfur -82.77 -78.16 4.61 S + H2S(g) -110.62 -111.74 -1.13 H2S + O2(g) -12.11 -15.07 -2.97 O2 + Sulfur -82.77 -78.15 4.61 S Reaction step 14. @@ -1120,7 +1120,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.901 Charge balance - pe = 9.820 Adjusted to redox equilibrium + pe = 9.732 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.183e-02 Mass of water (kg) = 9.645e-01 @@ -1128,9 +1128,9 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 38.000 - Electrical balance (eq) = -1.052e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Iterations = 18 Total H = 1.070746e+02 Total O = 5.359949e+01 @@ -1147,14 +1147,14 @@ Ca 1.612e-02 CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 CaOH+ 8.132e-09 6.733e-09 -8.090 -8.172 -0.082 CaHSO4+ 6.089e-09 5.042e-09 -8.215 -8.297 -0.082 -H(0) 4.484e-37 - H2 2.242e-37 2.264e-37 -36.649 -36.645 0.004 -O(0) 1.686e-15 - O2 8.432e-16 8.514e-16 -15.074 -15.070 0.004 +H(0) 6.719e-37 + H2 3.360e-37 3.392e-37 -36.474 -36.470 0.004 +O(0) 7.510e-16 + O2 3.755e-16 3.791e-16 -15.425 -15.421 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.072 -111.158 -0.086 - H2S 0.000e+00 0.000e+00 -111.271 -111.267 0.004 - S-2 0.000e+00 0.000e+00 -116.486 -116.805 -0.319 + HS- 0.000e+00 0.000e+00 -110.369 -110.456 -0.086 + H2S 0.000e+00 0.000e+00 -110.568 -110.564 0.004 + S-2 0.000e+00 0.000e+00 -115.783 -116.102 -0.319 S(6) 1.612e-02 SO4-2 1.046e-02 4.999e-03 -1.981 -2.301 -0.321 CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 @@ -1167,11 +1167,11 @@ S(6) 1.612e-02 Anhydrite -0.15 -4.59 -4.44 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.44 -36.65 -3.20 H2 + H2(g) -33.27 -36.47 -3.20 H2 H2O(g) -1.19 0.00 1.19 H2O - H2S(g) -110.13 -111.27 -1.14 H2S - O2(g) -12.10 -15.07 -2.97 O2 - Sulfur -82.42 -77.83 4.59 S + H2S(g) -109.43 -110.56 -1.14 H2S + O2(g) -12.45 -15.42 -2.97 O2 + Sulfur -81.89 -77.30 4.59 S Reaction step 15. @@ -1197,7 +1197,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.889 Charge balance - pe = 9.770 Adjusted to redox equilibrium + pe = 9.769 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.179e-02 Mass of water (kg) = 9.645e-01 @@ -1224,14 +1224,14 @@ Ca 1.613e-02 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 CaOH+ 7.899e-09 6.538e-09 -8.102 -8.185 -0.082 CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 -H(0) 5.903e-37 - H2 2.951e-37 2.980e-37 -36.530 -36.526 0.004 -O(0) 1.921e-15 - O2 9.605e-16 9.698e-16 -15.017 -15.013 0.004 +H(0) 5.923e-37 + H2 2.962e-37 2.990e-37 -36.528 -36.524 0.004 +O(0) 1.908e-15 + O2 9.539e-16 9.631e-16 -15.021 -15.016 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.703 -110.789 -0.086 - H2S 0.000e+00 0.000e+00 -110.900 -110.896 0.004 - S-2 0.000e+00 0.000e+00 -116.101 -116.420 -0.319 + HS- 0.000e+00 0.000e+00 -110.697 -110.783 -0.086 + H2S 0.000e+00 0.000e+00 -110.894 -110.890 0.004 + S-2 0.000e+00 0.000e+00 -116.095 -116.414 -0.319 S(6) 1.613e-02 SO4-2 1.045e-02 4.989e-03 -1.981 -2.302 -0.321 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 @@ -1244,11 +1244,11 @@ S(6) 1.613e-02 Anhydrite -0.15 -4.60 -4.45 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.32 -36.53 -3.21 H2 + H2(g) -33.32 -36.52 -3.21 H2 H2O(g) -1.16 0.00 1.16 H2O - H2S(g) -109.75 -110.90 -1.15 H2S - O2(g) -12.03 -15.01 -2.98 O2 - Sulfur -82.15 -77.58 4.57 S + H2S(g) -109.74 -110.89 -1.15 H2S + O2(g) -12.04 -15.02 -2.98 O2 + Sulfur -82.14 -77.57 4.57 S Reaction step 16. @@ -1301,14 +1301,14 @@ Ca 1.614e-02 CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 CaOH+ 7.675e-09 6.351e-09 -8.115 -8.197 -0.082 CaHSO4+ 6.694e-09 5.539e-09 -8.174 -8.257 -0.082 -H(0) 8.640e-37 - H2 4.320e-37 4.362e-37 -36.365 -36.360 0.004 +H(0) 8.638e-37 + H2 4.319e-37 4.361e-37 -36.365 -36.360 0.004 O(0) 1.763e-15 - O2 8.813e-16 8.898e-16 -15.055 -15.051 0.004 + O2 8.816e-16 8.901e-16 -15.055 -15.051 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.149 -110.235 -0.086 + HS- 0.000e+00 0.000e+00 -110.149 -110.236 -0.086 H2S 0.000e+00 0.000e+00 -110.344 -110.340 0.004 - S-2 0.000e+00 0.000e+00 -115.531 -115.851 -0.320 + S-2 0.000e+00 0.000e+00 -115.532 -115.852 -0.320 S(6) 1.614e-02 SO4-2 1.044e-02 4.979e-03 -1.981 -2.303 -0.321 CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 @@ -1378,14 +1378,14 @@ Ca 1.615e-02 CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 CaOH+ 7.458e-09 6.170e-09 -8.127 -8.210 -0.082 CaHSO4+ 7.014e-09 5.802e-09 -8.154 -8.236 -0.082 -H(0) 1.242e-36 - H2 6.209e-37 6.269e-37 -36.207 -36.203 0.004 -O(0) 1.670e-15 - O2 8.348e-16 8.429e-16 -15.078 -15.074 0.004 +H(0) 1.238e-36 + H2 6.189e-37 6.249e-37 -36.208 -36.204 0.004 +O(0) 1.681e-15 + O2 8.403e-16 8.485e-16 -15.076 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.626 -109.712 -0.087 - H2S 0.000e+00 0.000e+00 -109.819 -109.815 0.004 - S-2 0.000e+00 0.000e+00 -114.993 -115.313 -0.320 + HS- 0.000e+00 0.000e+00 -109.632 -109.718 -0.087 + H2S 0.000e+00 0.000e+00 -109.825 -109.821 0.004 + S-2 0.000e+00 0.000e+00 -114.998 -115.319 -0.320 S(6) 1.615e-02 SO4-2 1.042e-02 4.967e-03 -1.982 -2.304 -0.322 CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 @@ -1400,7 +1400,7 @@ S(6) 1.615e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.99 -36.20 -3.22 H2 H2O(g) -1.12 0.00 1.12 H2O - H2S(g) -108.65 -109.81 -1.17 H2S + H2S(g) -108.65 -109.82 -1.17 H2S O2(g) -12.08 -15.07 -2.99 O2 Sulfur -81.36 -76.83 4.53 S @@ -1428,7 +1428,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.854 Charge balance - pe = 9.565 Adjusted to redox equilibrium + pe = 9.566 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.164e-02 Mass of water (kg) = 9.645e-01 @@ -1455,14 +1455,14 @@ Ca 1.616e-02 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 CaOH+ 7.249e-09 5.995e-09 -8.140 -8.222 -0.082 -H(0) 1.730e-36 - H2 8.650e-37 8.733e-37 -36.063 -36.059 0.004 -O(0) 1.677e-15 - O2 8.384e-16 8.465e-16 -15.077 -15.072 0.004 +H(0) 1.725e-36 + H2 8.623e-37 8.707e-37 -36.064 -36.060 0.004 +O(0) 1.687e-15 + O2 8.436e-16 8.517e-16 -15.074 -15.070 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.157 -109.243 -0.087 - H2S 0.000e+00 0.000e+00 -109.348 -109.344 0.004 - S-2 0.000e+00 0.000e+00 -114.508 -114.829 -0.321 + HS- 0.000e+00 0.000e+00 -109.162 -109.249 -0.087 + H2S 0.000e+00 0.000e+00 -109.353 -109.349 0.004 + S-2 0.000e+00 0.000e+00 -114.513 -114.834 -0.321 S(6) 1.616e-02 SO4-2 1.041e-02 4.956e-03 -1.983 -2.305 -0.322 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 @@ -1477,9 +1477,9 @@ S(6) 1.616e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.84 -36.06 -3.22 H2 H2O(g) -1.09 0.00 1.09 H2O - H2S(g) -108.17 -109.34 -1.18 H2S + H2S(g) -108.17 -109.35 -1.18 H2S O2(g) -12.08 -15.07 -2.99 O2 - Sulfur -81.01 -76.50 4.51 S + Sulfur -81.01 -76.51 4.51 S Reaction step 19. @@ -1505,7 +1505,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.843 Charge balance - pe = 9.502 Adjusted to redox equilibrium + pe = 9.503 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.157e-02 Mass of water (kg) = 9.645e-01 @@ -1532,14 +1532,14 @@ Ca 1.616e-02 CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 CaHSO4+ 7.691e-09 6.359e-09 -8.114 -8.197 -0.083 CaOH+ 7.048e-09 5.827e-09 -8.152 -8.235 -0.083 -H(0) 2.416e-36 - H2 1.208e-36 1.220e-36 -35.918 -35.914 0.004 -O(0) 1.668e-15 - O2 8.339e-16 8.420e-16 -15.079 -15.075 0.004 +H(0) 2.411e-36 + H2 1.206e-36 1.217e-36 -35.919 -35.915 0.004 +O(0) 1.675e-15 + O2 8.375e-16 8.455e-16 -15.077 -15.073 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.682 -108.769 -0.087 - H2S 0.000e+00 0.000e+00 -108.871 -108.867 0.004 - S-2 0.000e+00 0.000e+00 -114.018 -114.339 -0.321 + HS- 0.000e+00 0.000e+00 -108.686 -108.773 -0.087 + H2S 0.000e+00 0.000e+00 -108.875 -108.871 0.004 + S-2 0.000e+00 0.000e+00 -114.022 -114.343 -0.321 S(6) 1.616e-02 SO4-2 1.039e-02 4.944e-03 -1.983 -2.306 -0.323 CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 @@ -1555,8 +1555,8 @@ S(6) 1.616e-02 H2(g) -32.69 -35.91 -3.22 H2 H2O(g) -1.07 0.00 1.07 H2O H2S(g) -107.68 -108.87 -1.19 H2S - O2(g) -12.08 -15.07 -3.00 O2 - Sulfur -80.66 -76.18 4.49 S + O2(g) -12.07 -15.07 -3.00 O2 + Sulfur -80.67 -76.18 4.49 S Reaction step 20. @@ -1582,7 +1582,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.832 Charge balance - pe = 9.440 Adjusted to redox equilibrium + pe = 9.441 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.150e-02 Mass of water (kg) = 9.645e-01 @@ -1609,14 +1609,14 @@ Ca 1.617e-02 CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 CaOH+ 6.853e-09 5.665e-09 -8.164 -8.247 -0.083 -H(0) 3.349e-36 - H2 1.674e-36 1.691e-36 -35.776 -35.772 0.004 -O(0) 1.678e-15 - O2 8.391e-16 8.472e-16 -15.076 -15.072 0.004 +H(0) 3.333e-36 + H2 1.666e-36 1.682e-36 -35.778 -35.774 0.004 +O(0) 1.695e-15 + O2 8.473e-16 8.554e-16 -15.072 -15.068 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.221 -108.308 -0.087 - H2S 0.000e+00 0.000e+00 -108.408 -108.404 0.004 - S-2 0.000e+00 0.000e+00 -113.541 -113.863 -0.321 + HS- 0.000e+00 0.000e+00 -108.229 -108.316 -0.087 + H2S 0.000e+00 0.000e+00 -108.416 -108.412 0.004 + S-2 0.000e+00 0.000e+00 -113.550 -113.871 -0.321 S(6) 1.617e-02 SO4-2 1.038e-02 4.931e-03 -1.984 -2.307 -0.323 CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 @@ -1629,11 +1629,11 @@ S(6) 1.617e-02 Anhydrite -0.11 -4.61 -4.49 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.54 -35.77 -3.23 H2 + H2(g) -32.55 -35.77 -3.23 H2 H2O(g) -1.05 0.00 1.05 H2O - H2S(g) -107.21 -108.40 -1.20 H2S - O2(g) -12.07 -15.07 -3.00 O2 - Sulfur -80.32 -75.86 4.46 S + H2S(g) -107.21 -108.41 -1.20 H2S + O2(g) -12.06 -15.07 -3.00 O2 + Sulfur -80.33 -75.87 4.46 S Reaction step 21. @@ -1686,14 +1686,14 @@ Ca 1.616e-02 CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 CaHSO4+ 8.419e-09 6.957e-09 -8.075 -8.158 -0.083 CaOH+ 6.666e-09 5.508e-09 -8.176 -8.259 -0.083 -H(0) 4.636e-36 - H2 2.318e-36 2.340e-36 -35.635 -35.631 0.004 -O(0) 1.686e-15 - O2 8.429e-16 8.510e-16 -15.074 -15.070 0.004 +H(0) 4.629e-36 + H2 2.315e-36 2.337e-36 -35.636 -35.631 0.004 +O(0) 1.690e-15 + O2 8.451e-16 8.532e-16 -15.073 -15.069 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.761 -107.848 -0.087 - H2S 0.000e+00 0.000e+00 -107.946 -107.942 0.004 - S-2 0.000e+00 0.000e+00 -113.066 -113.388 -0.322 + HS- 0.000e+00 0.000e+00 -107.764 -107.851 -0.087 + H2S 0.000e+00 0.000e+00 -107.948 -107.944 0.004 + S-2 0.000e+00 0.000e+00 -113.068 -113.390 -0.322 S(6) 1.616e-02 SO4-2 1.036e-02 4.918e-03 -1.985 -2.308 -0.323 CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 @@ -1708,7 +1708,7 @@ S(6) 1.616e-02 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.40 -35.63 -3.23 H2 H2O(g) -1.03 0.00 1.03 H2O - H2S(g) -106.73 -107.94 -1.21 H2S + H2S(g) -106.74 -107.94 -1.21 H2S O2(g) -12.06 -15.07 -3.01 O2 Sulfur -79.99 -75.54 4.44 S @@ -1840,14 +1840,14 @@ Ca 1.615e-02 CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 CaHSO4+ 9.202e-09 7.600e-09 -8.036 -8.119 -0.083 CaOH+ 6.310e-09 5.211e-09 -8.200 -8.283 -0.083 -H(0) 8.897e-36 - H2 4.449e-36 4.491e-36 -35.352 -35.348 0.004 -O(0) 1.674e-15 - O2 8.372e-16 8.452e-16 -15.077 -15.073 0.004 +H(0) 8.904e-36 + H2 4.452e-36 4.495e-36 -35.351 -35.347 0.004 +O(0) 1.672e-15 + O2 8.359e-16 8.438e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.837 -106.925 -0.087 - H2S 0.000e+00 0.000e+00 -107.017 -107.013 0.004 - S-2 0.000e+00 0.000e+00 -112.111 -112.434 -0.323 + HS- 0.000e+00 0.000e+00 -106.836 -106.923 -0.087 + H2S 0.000e+00 0.000e+00 -107.016 -107.012 0.004 + S-2 0.000e+00 0.000e+00 -112.110 -112.432 -0.323 S(6) 1.615e-02 SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.324 CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 @@ -1862,7 +1862,7 @@ S(6) 1.615e-02 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.11 -35.35 -3.24 H2 H2O(g) -0.98 0.00 0.98 H2O - H2S(g) -105.79 -107.01 -1.23 H2S + H2S(g) -105.78 -107.01 -1.23 H2S O2(g) -12.06 -15.07 -3.02 O2 Sulfur -79.31 -74.90 4.40 S @@ -1917,14 +1917,14 @@ Ca 1.614e-02 CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 CaHSO4+ 9.614e-09 7.938e-09 -8.017 -8.100 -0.083 CaOH+ 6.141e-09 5.070e-09 -8.212 -8.295 -0.083 -H(0) 9.927e-36 - H2 4.963e-36 5.011e-36 -35.304 -35.300 0.004 -O(0) 2.557e-15 - O2 1.279e-15 1.291e-15 -14.893 -14.889 0.004 +H(0) 9.910e-36 + H2 4.955e-36 5.002e-36 -35.305 -35.301 0.004 +O(0) 2.566e-15 + O2 1.283e-15 1.295e-15 -14.892 -14.888 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.751 -106.838 -0.087 - H2S 0.000e+00 0.000e+00 -106.928 -106.924 0.004 - S-2 0.000e+00 0.000e+00 -112.009 -112.332 -0.323 + HS- 0.000e+00 0.000e+00 -106.754 -106.841 -0.087 + H2S 0.000e+00 0.000e+00 -106.931 -106.927 0.004 + S-2 0.000e+00 0.000e+00 -112.012 -112.335 -0.323 S(6) 1.614e-02 SO4-2 1.029e-02 4.875e-03 -1.987 -2.312 -0.325 CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 @@ -1939,7 +1939,7 @@ S(6) 1.614e-02 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -32.06 -35.30 -3.24 H2 H2O(g) -0.96 0.00 0.96 H2O - H2S(g) -105.69 -106.92 -1.24 H2S + H2S(g) -105.69 -106.93 -1.24 H2S O2(g) -11.87 -14.89 -3.02 O2 Sulfur -79.25 -74.87 4.38 S @@ -1967,7 +1967,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.778 Charge balance - pe = 9.133 Adjusted to redox equilibrium + pe = 9.136 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.108e-02 Mass of water (kg) = 9.645e-01 @@ -1975,9 +1975,9 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 49.000 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 18 Total H = 1.070747e+02 Total O = 5.359956e+01 @@ -1994,14 +1994,14 @@ Ca 1.613e-02 CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 CaHSO4+ 1.004e-08 8.288e-09 -7.998 -8.082 -0.083 CaOH+ 5.978e-09 4.935e-09 -8.223 -8.307 -0.083 -H(0) 1.692e-35 - H2 8.460e-36 8.540e-36 -35.073 -35.069 0.004 -O(0) 1.667e-15 - O2 8.336e-16 8.415e-16 -15.079 -15.075 0.004 +H(0) 1.669e-35 + H2 8.347e-36 8.426e-36 -35.078 -35.074 0.004 +O(0) 1.713e-15 + O2 8.563e-16 8.644e-16 -15.067 -15.063 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.928 -106.015 -0.087 - H2S 0.000e+00 0.000e+00 -106.102 -106.098 0.004 - S-2 0.000e+00 0.000e+00 -111.171 -111.494 -0.323 + HS- 0.000e+00 0.000e+00 -105.951 -106.038 -0.087 + H2S 0.000e+00 0.000e+00 -106.126 -106.122 0.004 + S-2 0.000e+00 0.000e+00 -111.194 -111.517 -0.323 S(6) 1.613e-02 SO4-2 1.027e-02 4.860e-03 -1.988 -2.313 -0.325 CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 @@ -2014,11 +2014,11 @@ S(6) 1.613e-02 Anhydrite -0.08 -4.62 -4.54 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.82 -35.07 -3.25 H2 + H2(g) -31.83 -35.07 -3.25 H2 H2O(g) -0.94 0.00 0.94 H2O - H2S(g) -104.85 -106.10 -1.25 H2S - O2(g) -12.05 -15.07 -3.03 O2 - Sulfur -78.64 -74.28 4.36 S + H2S(g) -104.88 -106.12 -1.25 H2S + O2(g) -12.04 -15.06 -3.03 O2 + Sulfur -78.66 -74.29 4.36 S Reaction step 26. @@ -2071,14 +2071,14 @@ Ca 1.611e-02 CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 CaHSO4+ 1.048e-08 8.650e-09 -7.980 -8.063 -0.083 CaOH+ 5.820e-09 4.804e-09 -8.235 -8.318 -0.083 -H(0) 2.335e-35 - H2 1.168e-35 1.179e-35 -34.933 -34.929 0.004 -O(0) 1.650e-15 - O2 8.252e-16 8.330e-16 -15.083 -15.079 0.004 +H(0) 2.334e-35 + H2 1.167e-35 1.178e-35 -34.933 -34.929 0.004 +O(0) 1.652e-15 + O2 8.259e-16 8.337e-16 -15.083 -15.079 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.470 -105.558 -0.088 - H2S 0.000e+00 0.000e+00 -105.642 -105.638 0.004 - S-2 0.000e+00 0.000e+00 -110.698 -111.021 -0.324 + HS- 0.000e+00 0.000e+00 -105.471 -105.558 -0.088 + H2S 0.000e+00 0.000e+00 -105.643 -105.639 0.004 + S-2 0.000e+00 0.000e+00 -110.698 -111.022 -0.324 S(6) 1.611e-02 SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.325 CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 @@ -2131,7 +2131,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Temperature (deg C) = 51.000 Electrical balance (eq) = -1.081e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Iterations = 22 Total H = 1.070745e+02 Total O = 5.359936e+01 @@ -2148,14 +2148,14 @@ Ca 1.609e-02 CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 CaHSO4+ 1.094e-08 9.025e-09 -7.961 -8.045 -0.083 CaOH+ 5.668e-09 4.677e-09 -8.247 -8.330 -0.083 -H(0) 3.169e-35 - H2 1.584e-35 1.599e-35 -34.800 -34.796 0.004 -O(0) 1.685e-15 - O2 8.423e-16 8.503e-16 -15.075 -15.070 0.004 +H(0) 3.180e-35 + H2 1.590e-35 1.605e-35 -34.799 -34.795 0.004 +O(0) 1.673e-15 + O2 8.363e-16 8.442e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.042 -105.130 -0.088 - H2S 0.000e+00 0.000e+00 -105.212 -105.208 0.004 - S-2 0.000e+00 0.000e+00 -110.254 -110.578 -0.324 + HS- 0.000e+00 0.000e+00 -105.036 -105.124 -0.088 + H2S 0.000e+00 0.000e+00 -105.206 -105.202 0.004 + S-2 0.000e+00 0.000e+00 -110.248 -110.572 -0.324 S(6) 1.609e-02 SO4-2 1.022e-02 4.829e-03 -1.991 -2.316 -0.326 CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 @@ -2168,11 +2168,11 @@ S(6) 1.609e-02 Anhydrite -0.06 -4.62 -4.56 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.54 -34.80 -3.25 H2 + H2(g) -31.54 -34.79 -3.25 H2 H2O(g) -0.89 0.00 0.89 H2O - H2S(g) -103.94 -105.21 -1.27 H2S + H2S(g) -103.94 -105.20 -1.27 H2S O2(g) -12.04 -15.07 -3.03 O2 - Sulfur -77.99 -73.67 4.32 S + Sulfur -77.98 -73.66 4.32 S Reaction step 28. @@ -2225,14 +2225,14 @@ Ca 1.607e-02 CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 CaHSO4+ 1.141e-08 9.411e-09 -7.943 -8.026 -0.084 CaOH+ 5.521e-09 4.555e-09 -8.258 -8.342 -0.084 -H(0) 4.367e-35 - H2 2.184e-35 2.204e-35 -34.661 -34.657 0.004 -O(0) 1.660e-15 - O2 8.299e-16 8.377e-16 -15.081 -15.077 0.004 +H(0) 4.369e-35 + H2 2.185e-35 2.205e-35 -34.661 -34.657 0.004 +O(0) 1.658e-15 + O2 8.292e-16 8.370e-16 -15.081 -15.077 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.586 -104.674 -0.088 + HS- 0.000e+00 0.000e+00 -104.586 -104.673 -0.088 H2S 0.000e+00 0.000e+00 -104.753 -104.749 0.004 - S-2 0.000e+00 0.000e+00 -109.783 -110.108 -0.324 + S-2 0.000e+00 0.000e+00 -109.783 -110.107 -0.324 S(6) 1.607e-02 SO4-2 1.019e-02 4.813e-03 -1.992 -2.318 -0.326 CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 @@ -2275,7 +2275,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.738 Charge balance - pe = 8.802 Adjusted to redox equilibrium + pe = 8.894 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.066e-02 Mass of water (kg) = 9.645e-01 @@ -2283,9 +2283,9 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 53.000 - Electrical balance (eq) = 8.672e-11 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 22 Total H = 1.070744e+02 Total O = 5.359910e+01 @@ -2302,14 +2302,14 @@ Ca 1.605e-02 CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 CaHSO4+ 1.189e-08 9.811e-09 -7.925 -8.008 -0.084 CaOH+ 5.379e-09 4.437e-09 -8.269 -8.353 -0.084 -H(0) 9.045e-35 - H2 4.523e-35 4.565e-35 -34.345 -34.341 0.004 -O(0) 7.214e-16 - O2 3.607e-16 3.641e-16 -15.443 -15.439 0.004 +H(0) 5.920e-35 + H2 2.960e-35 2.988e-35 -34.529 -34.525 0.004 +O(0) 1.684e-15 + O2 8.420e-16 8.499e-16 -15.075 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.422 -103.510 -0.088 - H2S 0.000e+00 0.000e+00 -103.587 -103.583 0.004 - S-2 0.000e+00 0.000e+00 -108.604 -108.929 -0.325 + HS- 0.000e+00 0.000e+00 -104.159 -104.247 -0.088 + H2S 0.000e+00 0.000e+00 -104.323 -104.319 0.004 + S-2 0.000e+00 0.000e+00 -109.341 -109.665 -0.325 S(6) 1.605e-02 SO4-2 1.016e-02 4.796e-03 -1.993 -2.319 -0.326 CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 @@ -2322,11 +2322,11 @@ S(6) 1.605e-02 Anhydrite -0.04 -4.63 -4.59 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.08 -34.34 -3.26 H2 + H2(g) -31.26 -34.52 -3.26 H2 H2O(g) -0.85 0.00 0.85 H2O - H2S(g) -102.30 -103.58 -1.28 H2S - O2(g) -12.40 -15.44 -3.04 O2 - Sulfur -76.79 -72.50 4.28 S + H2S(g) -103.03 -104.32 -1.28 H2S + O2(g) -12.03 -15.07 -3.04 O2 + Sulfur -77.34 -73.06 4.28 S Reaction step 30. @@ -2429,7 +2429,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.719 Charge balance - pe = 8.774 Adjusted to redox equilibrium + pe = 8.773 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.042e-02 Mass of water (kg) = 9.645e-01 @@ -2437,9 +2437,9 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 55.000 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = 1.602e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Iterations = 24 Total H = 1.070741e+02 Total O = 5.359879e+01 @@ -2456,14 +2456,14 @@ Ca 1.600e-02 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 CaHSO4+ 1.292e-08 1.065e-08 -7.889 -7.973 -0.084 CaOH+ 5.110e-09 4.213e-09 -8.292 -8.375 -0.084 -H(0) 1.104e-34 - H2 5.520e-35 5.571e-35 -34.258 -34.254 0.004 -O(0) 1.665e-15 - O2 8.323e-16 8.400e-16 -15.080 -15.076 0.004 +H(0) 1.112e-34 + H2 5.558e-35 5.610e-35 -34.255 -34.251 0.004 +O(0) 1.642e-15 + O2 8.209e-16 8.286e-16 -15.086 -15.082 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.277 -103.365 -0.088 - H2S 0.000e+00 0.000e+00 -103.436 -103.432 0.004 - S-2 0.000e+00 0.000e+00 -108.428 -108.753 -0.325 + HS- 0.000e+00 0.000e+00 -103.265 -103.353 -0.088 + H2S 0.000e+00 0.000e+00 -103.424 -103.420 0.004 + S-2 0.000e+00 0.000e+00 -108.416 -108.741 -0.325 S(6) 1.600e-02 SO4-2 1.010e-02 4.761e-03 -1.995 -2.322 -0.327 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 @@ -2476,11 +2476,11 @@ S(6) 1.600e-02 Anhydrite -0.03 -4.64 -4.61 CaSO4 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.99 -34.25 -3.27 H2 + H2(g) -30.98 -34.25 -3.27 H2 H2O(g) -0.81 0.00 0.80 H2O - H2S(g) -102.13 -103.43 -1.30 H2S + H2S(g) -102.12 -103.42 -1.30 H2S O2(g) -12.03 -15.08 -3.05 O2 - Sulfur -76.69 -72.45 4.25 S + Sulfur -76.68 -72.44 4.25 S Reaction step 32. @@ -2534,13 +2534,13 @@ Ca 1.597e-02 CaHSO4+ 1.345e-08 1.109e-08 -7.871 -7.955 -0.084 CaOH+ 4.982e-09 4.106e-09 -8.303 -8.387 -0.084 H(0) 1.511e-34 - H2 7.554e-35 7.624e-35 -34.122 -34.118 0.004 -O(0) 1.638e-15 - O2 8.192e-16 8.268e-16 -15.087 -15.083 0.004 + H2 7.556e-35 7.627e-35 -34.122 -34.118 0.004 +O(0) 1.637e-15 + O2 8.187e-16 8.264e-16 -15.087 -15.083 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.832 -102.920 -0.088 + HS- 0.000e+00 0.000e+00 -102.831 -102.919 -0.088 H2S 0.000e+00 0.000e+00 -102.987 -102.983 0.004 - S-2 0.000e+00 0.000e+00 -107.968 -108.293 -0.325 + S-2 0.000e+00 0.000e+00 -107.967 -108.292 -0.325 S(6) 1.597e-02 SO4-2 1.007e-02 4.743e-03 -1.997 -2.324 -0.327 CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 @@ -2610,14 +2610,14 @@ Ca 1.593e-02 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 CaHSO4+ 1.400e-08 1.154e-08 -7.854 -7.938 -0.084 CaOH+ 4.858e-09 4.004e-09 -8.314 -8.398 -0.084 -H(0) 2.041e-34 - H2 1.021e-34 1.030e-34 -33.991 -33.987 0.004 -O(0) 1.649e-15 - O2 8.244e-16 8.320e-16 -15.084 -15.080 0.004 +H(0) 2.042e-34 + H2 1.021e-34 1.031e-34 -33.991 -33.987 0.004 +O(0) 1.647e-15 + O2 8.236e-16 8.312e-16 -15.084 -15.080 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.408 -102.496 -0.088 - H2S 0.000e+00 0.000e+00 -102.561 -102.557 0.004 - S-2 0.000e+00 0.000e+00 -107.529 -107.855 -0.326 + HS- 0.000e+00 0.000e+00 -102.407 -102.495 -0.088 + H2S 0.000e+00 0.000e+00 -102.560 -102.556 0.004 + S-2 0.000e+00 0.000e+00 -107.528 -107.854 -0.326 S(6) 1.593e-02 SO4-2 1.004e-02 4.725e-03 -1.998 -2.326 -0.327 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 @@ -2632,8 +2632,8 @@ S(6) 1.593e-02 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -30.71 -33.99 -3.27 H2 H2O(g) -0.76 0.00 0.76 H2O - H2S(g) -101.24 -102.56 -1.32 H2S - O2(g) -12.02 -15.08 -3.06 O2 + H2S(g) -101.23 -102.56 -1.32 H2S + O2(g) -12.03 -15.08 -3.06 O2 Sulfur -76.05 -71.84 4.21 S Reaction step 34. @@ -2660,7 +2660,7 @@ Gypsum 0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.691 Charge balance - pe = 8.591 Adjusted to redox equilibrium + pe = 8.590 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.000e-02 Mass of water (kg) = 1.036e+00 @@ -2687,14 +2687,14 @@ Ca 1.588e-02 CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084 CaOH+ 4.735e-09 3.902e-09 -8.325 -8.409 -0.084 -H(0) 2.858e-34 - H2 1.429e-34 1.442e-34 -33.845 -33.841 0.004 -O(0) 1.539e-15 - O2 7.696e-16 7.767e-16 -15.114 -15.110 0.004 +H(0) 2.865e-34 + H2 1.433e-34 1.446e-34 -33.844 -33.840 0.004 +O(0) 1.531e-15 + O2 7.656e-16 7.727e-16 -15.116 -15.112 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.922 -102.010 -0.088 - H2S 0.000e+00 0.000e+00 -102.072 -102.068 0.004 - S-2 0.000e+00 0.000e+00 -107.028 -107.354 -0.326 + HS- 0.000e+00 0.000e+00 -101.918 -102.006 -0.088 + H2S 0.000e+00 0.000e+00 -102.068 -102.064 0.004 + S-2 0.000e+00 0.000e+00 -107.024 -107.349 -0.326 S(6) 1.588e-02 SO4-2 9.999e-03 4.704e-03 -2.000 -2.328 -0.327 CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 @@ -2709,9 +2709,9 @@ S(6) 1.588e-02 Gypsum 0.00 -4.65 -4.65 CaSO4:2H2O H2(g) -30.56 -33.84 -3.28 H2 H2O(g) -0.74 0.00 0.74 H2O - H2S(g) -100.74 -102.07 -1.33 H2S + H2S(g) -100.73 -102.06 -1.33 H2S O2(g) -12.05 -15.11 -3.06 O2 - Sulfur -75.69 -71.51 4.19 S + Sulfur -75.69 -71.50 4.19 S Reaction step 35. @@ -2737,7 +2737,7 @@ Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.681 Charge balance - pe = 8.534 Adjusted to redox equilibrium + pe = 8.533 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.929e-02 Mass of water (kg) = 1.036e+00 @@ -2764,14 +2764,14 @@ Ca 1.558e-02 CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 CaHSO4+ 1.485e-08 1.225e-08 -7.828 -7.912 -0.084 CaOH+ 4.554e-09 3.756e-09 -8.342 -8.425 -0.084 -H(0) 3.861e-34 - H2 1.930e-34 1.948e-34 -33.714 -33.710 0.004 -O(0) 1.538e-15 - O2 7.692e-16 7.762e-16 -15.114 -15.110 0.004 +H(0) 3.876e-34 + H2 1.938e-34 1.956e-34 -33.713 -33.709 0.004 +O(0) 1.526e-15 + O2 7.629e-16 7.699e-16 -15.118 -15.114 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.502 -101.590 -0.088 - H2S 0.000e+00 0.000e+00 -101.647 -101.643 0.004 - S-2 0.000e+00 0.000e+00 -106.595 -106.919 -0.324 + HS- 0.000e+00 0.000e+00 -101.495 -101.583 -0.088 + H2S 0.000e+00 0.000e+00 -101.640 -101.636 0.004 + S-2 0.000e+00 0.000e+00 -106.588 -106.912 -0.324 S(6) 1.558e-02 SO4-2 9.822e-03 4.637e-03 -2.008 -2.334 -0.326 CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 @@ -2841,14 +2841,14 @@ Ca 1.528e-02 CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 CaHSO4+ 1.515e-08 1.250e-08 -7.820 -7.903 -0.083 CaOH+ 4.379e-09 3.615e-09 -8.359 -8.442 -0.083 -H(0) 5.221e-34 - H2 2.610e-34 2.634e-34 -33.583 -33.579 0.004 -O(0) 1.529e-15 - O2 7.644e-16 7.713e-16 -15.117 -15.113 0.004 +H(0) 5.208e-34 + H2 2.604e-34 2.627e-34 -33.584 -33.580 0.004 +O(0) 1.536e-15 + O2 7.682e-16 7.750e-16 -15.115 -15.111 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.080 -101.167 -0.087 - H2S 0.000e+00 0.000e+00 -101.220 -101.216 0.004 - S-2 0.000e+00 0.000e+00 -106.160 -106.483 -0.323 + HS- 0.000e+00 0.000e+00 -101.084 -101.171 -0.087 + H2S 0.000e+00 0.000e+00 -101.224 -101.220 0.004 + S-2 0.000e+00 0.000e+00 -106.164 -106.487 -0.323 S(6) 1.528e-02 SO4-2 9.644e-03 4.570e-03 -2.016 -2.340 -0.324 CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 @@ -2861,11 +2861,11 @@ S(6) 1.528e-02 Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O - H2(g) -30.29 -33.58 -3.29 H2 + H2(g) -30.30 -33.58 -3.29 H2 H2O(g) -0.70 0.00 0.70 H2O H2S(g) -99.87 -101.22 -1.35 H2S O2(g) -12.05 -15.11 -3.06 O2 - Sulfur -75.07 -70.92 4.15 S + Sulfur -75.08 -70.93 4.15 S Reaction step 37. @@ -2891,7 +2891,7 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.660 Charge balance - pe = 8.336 Adjusted to redox equilibrium + pe = 8.337 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.787e-02 Mass of water (kg) = 1.036e+00 @@ -2918,14 +2918,14 @@ Ca 1.498e-02 CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 CaHSO4+ 1.544e-08 1.275e-08 -7.811 -7.894 -0.083 CaOH+ 4.211e-09 3.479e-09 -8.376 -8.459 -0.083 -H(0) 1.037e-33 - H2 5.183e-34 5.229e-34 -33.285 -33.282 0.004 -O(0) 7.022e-16 - O2 3.511e-16 3.542e-16 -15.455 -15.451 0.004 +H(0) 1.034e-33 + H2 5.170e-34 5.215e-34 -33.287 -33.283 0.004 +O(0) 7.060e-16 + O2 3.530e-16 3.561e-16 -15.452 -15.448 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.989 -100.076 -0.087 - H2S 0.000e+00 0.000e+00 -100.125 -100.121 0.004 - S-2 0.000e+00 0.000e+00 -105.057 -105.378 -0.321 + HS- 0.000e+00 0.000e+00 -99.994 -100.081 -0.087 + H2S 0.000e+00 0.000e+00 -100.129 -100.125 0.004 + S-2 0.000e+00 0.000e+00 -105.062 -105.383 -0.321 S(6) 1.498e-02 SO4-2 9.467e-03 4.503e-03 -2.024 -2.347 -0.323 CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 @@ -2940,7 +2940,7 @@ S(6) 1.498e-02 Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O H2(g) -29.99 -33.28 -3.29 H2 H2O(g) -0.68 0.00 0.68 H2O - H2S(g) -98.76 -100.12 -1.36 H2S + H2S(g) -98.77 -100.13 -1.36 H2S O2(g) -12.38 -15.45 -3.07 O2 Sulfur -74.26 -70.13 4.13 S @@ -2968,7 +2968,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.650 Charge balance - pe = 8.276 Adjusted to redox equilibrium + pe = 8.275 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 3.717e-02 Mass of water (kg) = 1.036e+00 @@ -2995,14 +2995,14 @@ Ca 1.468e-02 CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083 CaOH+ 4.049e-09 3.349e-09 -8.393 -8.475 -0.083 -H(0) 1.416e-33 - H2 7.079e-34 7.140e-34 -33.150 -33.146 0.004 -O(0) 6.794e-16 - O2 3.397e-16 3.426e-16 -15.469 -15.465 0.004 +H(0) 1.428e-33 + H2 7.138e-34 7.199e-34 -33.146 -33.143 0.004 +O(0) 6.683e-16 + O2 3.342e-16 3.370e-16 -15.476 -15.472 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.549 -99.635 -0.086 - H2S 0.000e+00 0.000e+00 -99.679 -99.675 0.004 - S-2 0.000e+00 0.000e+00 -104.604 -104.924 -0.320 + HS- 0.000e+00 0.000e+00 -99.535 -99.621 -0.086 + H2S 0.000e+00 0.000e+00 -99.665 -99.661 0.004 + S-2 0.000e+00 0.000e+00 -104.590 -104.909 -0.320 S(6) 1.468e-02 SO4-2 9.291e-03 4.435e-03 -2.032 -2.353 -0.321 CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 @@ -3015,11 +3015,11 @@ S(6) 1.468e-02 Anhydrite 0.00 -4.70 -4.70 CaSO4 Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O - H2(g) -29.85 -33.15 -3.29 H2 + H2(g) -29.85 -33.14 -3.29 H2 H2O(g) -0.66 0.00 0.66 H2O - H2S(g) -98.31 -99.68 -1.37 H2S + H2S(g) -98.29 -99.66 -1.37 H2S O2(g) -12.40 -15.47 -3.07 O2 - Sulfur -73.93 -69.82 4.11 S + Sulfur -73.92 -69.81 4.11 S Reaction step 39. @@ -3072,14 +3072,14 @@ Ca 1.438e-02 CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082 CaOH+ 3.894e-09 3.223e-09 -8.410 -8.492 -0.082 -H(0) 1.264e-33 - H2 6.320e-34 6.373e-34 -33.199 -33.196 0.004 -O(0) 1.533e-15 - O2 7.665e-16 7.730e-16 -15.115 -15.112 0.004 +H(0) 1.265e-33 + H2 6.326e-34 6.380e-34 -33.199 -33.195 0.004 +O(0) 1.530e-15 + O2 7.649e-16 7.714e-16 -15.116 -15.113 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.847 -99.932 -0.086 - H2S 0.000e+00 0.000e+00 -99.972 -99.968 0.004 - S-2 0.000e+00 0.000e+00 -104.889 -105.207 -0.318 + HS- 0.000e+00 0.000e+00 -99.845 -99.931 -0.086 + H2S 0.000e+00 0.000e+00 -99.970 -99.966 0.004 + S-2 0.000e+00 0.000e+00 -104.887 -105.205 -0.318 S(6) 1.438e-02 SO4-2 9.115e-03 4.368e-03 -2.040 -2.360 -0.319 CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 @@ -3150,11 +3150,11 @@ Ca 1.408e-02 CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082 CaOH+ 3.744e-09 3.102e-09 -8.427 -8.508 -0.082 H(0) 1.694e-33 - H2 8.469e-34 8.539e-34 -33.072 -33.069 0.004 -O(0) 1.530e-15 - O2 7.649e-16 7.712e-16 -15.116 -15.113 0.004 + H2 8.470e-34 8.540e-34 -33.072 -33.069 0.004 +O(0) 1.529e-15 + O2 7.647e-16 7.710e-16 -15.117 -15.113 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.438 -99.524 -0.085 + HS- 0.000e+00 0.000e+00 -99.438 -99.523 -0.085 H2S 0.000e+00 0.000e+00 -99.558 -99.554 0.004 S-2 0.000e+00 0.000e+00 -104.468 -104.785 -0.316 S(6) 1.408e-02 @@ -3173,7 +3173,7 @@ S(6) 1.408e-02 H2O(g) -0.62 0.00 0.62 H2O H2S(g) -98.17 -99.55 -1.38 H2S O2(g) -12.04 -15.11 -3.08 O2 - Sulfur -73.86 -69.79 4.08 S + Sulfur -73.86 -69.78 4.08 S Reaction step 41. @@ -3226,14 +3226,14 @@ Ca 1.378e-02 CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081 CaOH+ 3.600e-09 2.986e-09 -8.444 -8.525 -0.081 -H(0) 2.160e-33 - H2 1.080e-33 1.089e-33 -32.967 -32.963 0.004 -O(0) 1.681e-15 - O2 8.403e-16 8.471e-16 -15.076 -15.072 0.004 +H(0) 2.163e-33 + H2 1.081e-33 1.090e-33 -32.966 -32.963 0.004 +O(0) 1.676e-15 + O2 8.380e-16 8.448e-16 -15.077 -15.073 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.116 -99.201 -0.085 - H2S 0.000e+00 0.000e+00 -99.231 -99.227 0.004 - S-2 0.000e+00 0.000e+00 -104.134 -104.448 -0.315 + HS- 0.000e+00 0.000e+00 -99.114 -99.198 -0.085 + H2S 0.000e+00 0.000e+00 -99.228 -99.225 0.004 + S-2 0.000e+00 0.000e+00 -104.131 -104.446 -0.315 S(6) 1.378e-02 SO4-2 8.767e-03 4.234e-03 -2.057 -2.373 -0.316 CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 @@ -3248,9 +3248,9 @@ S(6) 1.378e-02 Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O H2(g) -29.66 -32.96 -3.30 H2 H2O(g) -0.60 0.00 0.60 H2O - H2S(g) -97.83 -99.23 -1.39 H2S - O2(g) -11.99 -15.07 -3.08 O2 - Sulfur -73.62 -69.57 4.06 S + H2S(g) -97.83 -99.22 -1.39 H2S + O2(g) -12.00 -15.07 -3.08 O2 + Sulfur -73.62 -69.56 4.06 S Reaction step 42. @@ -3303,14 +3303,14 @@ Ca 1.349e-02 CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 CaHSO4+ 1.683e-08 1.397e-08 -7.774 -7.855 -0.081 CaOH+ 3.462e-09 2.874e-09 -8.461 -8.541 -0.081 -H(0) 3.020e-33 - H2 1.510e-33 1.522e-33 -32.821 -32.818 0.003 -O(0) 1.530e-15 - O2 7.648e-16 7.709e-16 -15.116 -15.113 0.003 +H(0) 3.017e-33 + H2 1.509e-33 1.521e-33 -32.821 -32.818 0.003 +O(0) 1.532e-15 + O2 7.661e-16 7.721e-16 -15.116 -15.112 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.633 -98.717 -0.084 - H2S 0.000e+00 0.000e+00 -98.742 -98.739 0.003 - S-2 0.000e+00 0.000e+00 -103.638 -103.951 -0.313 + HS- 0.000e+00 0.000e+00 -98.634 -98.719 -0.084 + H2S 0.000e+00 0.000e+00 -98.743 -98.740 0.003 + S-2 0.000e+00 0.000e+00 -103.640 -103.953 -0.313 S(6) 1.349e-02 SO4-2 8.594e-03 4.167e-03 -2.066 -2.380 -0.314 CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 @@ -3380,14 +3380,14 @@ Ca 1.319e-02 CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 CaOH+ 3.329e-09 2.766e-09 -8.478 -8.558 -0.080 -H(0) 3.983e-33 - H2 1.991e-33 2.007e-33 -32.701 -32.697 0.003 -O(0) 1.560e-15 - O2 7.799e-16 7.860e-16 -15.108 -15.105 0.003 +H(0) 3.980e-33 + H2 1.990e-33 2.005e-33 -32.701 -32.698 0.003 +O(0) 1.562e-15 + O2 7.811e-16 7.872e-16 -15.107 -15.104 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.251 -98.335 -0.084 - H2S 0.000e+00 0.000e+00 -98.355 -98.351 0.003 - S-2 0.000e+00 0.000e+00 -103.244 -103.555 -0.311 + HS- 0.000e+00 0.000e+00 -98.252 -98.336 -0.084 + H2S 0.000e+00 0.000e+00 -98.356 -98.353 0.003 + S-2 0.000e+00 0.000e+00 -103.246 -103.557 -0.311 S(6) 1.319e-02 SO4-2 8.422e-03 4.101e-03 -2.075 -2.387 -0.313 CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 @@ -3457,14 +3457,14 @@ Ca 1.290e-02 CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 CaOH+ 3.201e-09 2.663e-09 -8.495 -8.575 -0.080 -H(0) 5.295e-33 - H2 2.648e-33 2.668e-33 -32.577 -32.574 0.003 -O(0) 1.560e-15 - O2 7.800e-16 7.860e-16 -15.108 -15.105 0.003 +H(0) 5.283e-33 + H2 2.642e-33 2.662e-33 -32.578 -32.575 0.003 +O(0) 1.567e-15 + O2 7.835e-16 7.894e-16 -15.106 -15.103 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.855 -97.938 -0.083 - H2S 0.000e+00 0.000e+00 -97.953 -97.950 0.003 - S-2 0.000e+00 0.000e+00 -102.836 -103.145 -0.309 + HS- 0.000e+00 0.000e+00 -97.859 -97.942 -0.083 + H2S 0.000e+00 0.000e+00 -97.957 -97.953 0.003 + S-2 0.000e+00 0.000e+00 -102.840 -103.149 -0.309 S(6) 1.290e-02 SO4-2 8.252e-03 4.034e-03 -2.083 -2.394 -0.311 CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 @@ -3481,7 +3481,7 @@ S(6) 1.290e-02 H2O(g) -0.54 0.00 0.54 H2O H2S(g) -96.53 -97.95 -1.42 H2S O2(g) -12.02 -15.10 -3.08 O2 - Sulfur -72.69 -68.69 4.00 S + Sulfur -72.70 -68.69 4.00 S Reaction step 45. @@ -3534,14 +3534,14 @@ Ca 1.261e-02 CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080 CaOH+ 3.078e-09 2.563e-09 -8.512 -8.591 -0.080 -H(0) 7.034e-33 - H2 3.517e-33 3.543e-33 -32.454 -32.451 0.003 -O(0) 1.558e-15 - O2 7.788e-16 7.846e-16 -15.109 -15.105 0.003 +H(0) 7.010e-33 + H2 3.505e-33 3.531e-33 -32.455 -32.452 0.003 +O(0) 1.568e-15 + O2 7.841e-16 7.900e-16 -15.106 -15.102 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.460 -97.542 -0.083 - H2S 0.000e+00 0.000e+00 -97.552 -97.549 0.003 - S-2 0.000e+00 0.000e+00 -102.428 -102.736 -0.308 + HS- 0.000e+00 0.000e+00 -97.466 -97.548 -0.083 + H2S 0.000e+00 0.000e+00 -97.558 -97.555 0.003 + S-2 0.000e+00 0.000e+00 -102.434 -102.742 -0.308 S(6) 1.261e-02 SO4-2 8.083e-03 3.968e-03 -2.092 -2.401 -0.309 CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 @@ -3554,11 +3554,11 @@ S(6) 1.261e-02 Anhydrite 0.00 -4.80 -4.80 CaSO4 Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O - H2(g) -29.13 -32.45 -3.32 H2 + H2(g) -29.14 -32.45 -3.32 H2 H2O(g) -0.52 0.00 0.52 H2O - H2S(g) -96.12 -97.55 -1.43 H2S - O2(g) -12.02 -15.11 -3.09 O2 - Sulfur -72.40 -68.41 3.99 S + H2S(g) -96.13 -97.55 -1.43 H2S + O2(g) -12.02 -15.10 -3.09 O2 + Sulfur -72.41 -68.42 3.99 S Reaction step 46. @@ -3611,14 +3611,14 @@ Ca 1.233e-02 CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079 CaOH+ 2.959e-09 2.467e-09 -8.529 -8.608 -0.079 -H(0) 9.315e-33 - H2 4.657e-33 4.691e-33 -32.332 -32.329 0.003 -O(0) 1.560e-15 - O2 7.800e-16 7.857e-16 -15.108 -15.105 0.003 +H(0) 9.308e-33 + H2 4.654e-33 4.688e-33 -32.332 -32.329 0.003 +O(0) 1.562e-15 + O2 7.811e-16 7.868e-16 -15.107 -15.104 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.070 -97.152 -0.082 - H2S 0.000e+00 0.000e+00 -97.156 -97.153 0.003 - S-2 0.000e+00 0.000e+00 -102.026 -102.332 -0.306 + HS- 0.000e+00 0.000e+00 -97.071 -97.153 -0.082 + H2S 0.000e+00 0.000e+00 -97.158 -97.154 0.003 + S-2 0.000e+00 0.000e+00 -102.028 -102.334 -0.306 S(6) 1.233e-02 SO4-2 7.916e-03 3.902e-03 -2.102 -2.409 -0.307 CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 @@ -3689,13 +3689,13 @@ Ca 1.204e-02 CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079 CaOH+ 2.846e-09 2.375e-09 -8.546 -8.624 -0.079 H(0) 1.229e-32 - H2 6.146e-33 6.190e-33 -32.211 -32.208 0.003 -O(0) 1.568e-15 - O2 7.840e-16 7.896e-16 -15.106 -15.103 0.003 + H2 6.144e-33 6.188e-33 -32.212 -32.208 0.003 +O(0) 1.569e-15 + O2 7.845e-16 7.901e-16 -15.105 -15.102 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.685 -96.767 -0.082 - H2S 0.000e+00 0.000e+00 -96.766 -96.763 0.003 - S-2 0.000e+00 0.000e+00 -101.630 -101.934 -0.304 + HS- 0.000e+00 0.000e+00 -96.686 -96.767 -0.082 + H2S 0.000e+00 0.000e+00 -96.767 -96.764 0.003 + S-2 0.000e+00 0.000e+00 -101.631 -101.935 -0.304 S(6) 1.204e-02 SO4-2 7.750e-03 3.837e-03 -2.111 -2.416 -0.305 CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 @@ -3765,14 +3765,14 @@ Ca 1.176e-02 CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078 CaOH+ 2.736e-09 2.286e-09 -8.563 -8.641 -0.078 -H(0) 1.630e-32 - H2 8.151e-33 8.208e-33 -32.089 -32.086 0.003 -O(0) 1.555e-15 - O2 7.776e-16 7.830e-16 -15.109 -15.106 0.003 +H(0) 1.625e-32 + H2 8.126e-33 8.183e-33 -32.090 -32.087 0.003 +O(0) 1.565e-15 + O2 7.823e-16 7.878e-16 -15.107 -15.104 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.292 -96.373 -0.081 - H2S 0.000e+00 0.000e+00 -96.367 -96.364 0.003 - S-2 0.000e+00 0.000e+00 -101.224 -101.527 -0.302 + HS- 0.000e+00 0.000e+00 -96.297 -96.378 -0.081 + H2S 0.000e+00 0.000e+00 -96.372 -96.369 0.003 + S-2 0.000e+00 0.000e+00 -101.230 -101.532 -0.302 S(6) 1.176e-02 SO4-2 7.585e-03 3.772e-03 -2.120 -2.423 -0.303 CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 @@ -3787,9 +3787,9 @@ S(6) 1.176e-02 Gypsum -0.14 -4.84 -4.70 CaSO4:2H2O H2(g) -28.76 -32.09 -3.33 H2 H2O(g) -0.46 0.00 0.46 H2O - H2S(g) -94.91 -96.36 -1.45 H2S - O2(g) -12.01 -15.11 -3.09 O2 - Sulfur -71.54 -67.60 3.93 S + H2S(g) -94.92 -96.37 -1.45 H2S + O2(g) -12.01 -15.10 -3.09 O2 + Sulfur -71.54 -67.61 3.93 S Reaction step 49. @@ -3842,14 +3842,14 @@ Ca 1.149e-02 CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 CaHSO4+ 1.856e-08 1.552e-08 -7.731 -7.809 -0.078 CaOH+ 2.631e-09 2.200e-09 -8.580 -8.658 -0.078 -H(0) 2.165e-32 - H2 1.082e-32 1.090e-32 -31.966 -31.963 0.003 -O(0) 1.534e-15 - O2 7.670e-16 7.723e-16 -15.115 -15.112 0.003 +H(0) 2.171e-32 + H2 1.086e-32 1.093e-32 -31.964 -31.961 0.003 +O(0) 1.525e-15 + O2 7.624e-16 7.676e-16 -15.118 -15.115 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.896 -95.976 -0.081 - H2S 0.000e+00 0.000e+00 -95.965 -95.962 0.003 - S-2 0.000e+00 0.000e+00 -100.816 -101.117 -0.300 + HS- 0.000e+00 0.000e+00 -95.890 -95.971 -0.081 + H2S 0.000e+00 0.000e+00 -95.960 -95.957 0.003 + S-2 0.000e+00 0.000e+00 -100.811 -101.112 -0.300 S(6) 1.149e-02 SO4-2 7.423e-03 3.707e-03 -2.129 -2.431 -0.302 CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 @@ -3866,7 +3866,7 @@ S(6) 1.149e-02 H2O(g) -0.44 0.00 0.44 H2O H2S(g) -94.50 -95.96 -1.46 H2S O2(g) -12.02 -15.11 -3.09 O2 - Sulfur -71.24 -67.33 3.92 S + Sulfur -71.24 -67.32 3.92 S Reaction step 50. @@ -3892,7 +3892,7 @@ Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.539 Charge balance - pe = 7.716 Adjusted to redox equilibrium + pe = 7.717 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.905e-02 Mass of water (kg) = 1.036e+00 @@ -3919,14 +3919,14 @@ Ca 1.121e-02 CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 CaOH+ 2.530e-09 2.118e-09 -8.597 -8.674 -0.077 -H(0) 2.856e-32 - H2 1.428e-32 1.438e-32 -31.845 -31.842 0.003 -O(0) 1.527e-15 - O2 7.636e-16 7.688e-16 -15.117 -15.114 0.003 +H(0) 2.844e-32 + H2 1.422e-32 1.431e-32 -31.847 -31.844 0.003 +O(0) 1.541e-15 + O2 7.704e-16 7.756e-16 -15.113 -15.110 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.510 -95.590 -0.080 - H2S 0.000e+00 0.000e+00 -95.573 -95.570 0.003 - S-2 0.000e+00 0.000e+00 -100.419 -100.718 -0.299 + HS- 0.000e+00 0.000e+00 -95.518 -95.598 -0.080 + H2S 0.000e+00 0.000e+00 -95.581 -95.578 0.003 + S-2 0.000e+00 0.000e+00 -100.427 -100.725 -0.299 S(6) 1.121e-02 SO4-2 7.262e-03 3.642e-03 -2.139 -2.439 -0.300 CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 @@ -3941,9 +3941,9 @@ S(6) 1.121e-02 Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O H2(g) -28.51 -31.84 -3.33 H2 H2O(g) -0.42 0.00 0.42 H2O - H2S(g) -94.10 -95.57 -1.47 H2S - O2(g) -12.02 -15.11 -3.10 O2 - Sulfur -70.96 -67.06 3.90 S + H2S(g) -94.11 -95.58 -1.47 H2S + O2(g) -12.01 -15.11 -3.10 O2 + Sulfur -70.96 -67.07 3.90 S Reaction step 51. @@ -3969,7 +3969,7 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.530 Charge balance - pe = 7.668 Adjusted to redox equilibrium + pe = 7.667 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 2.841e-02 Mass of water (kg) = 1.036e+00 @@ -3996,14 +3996,14 @@ Ca 1.094e-02 CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 CaOH+ 2.432e-09 2.039e-09 -8.614 -8.691 -0.077 -H(0) 3.697e-32 - H2 1.849e-32 1.861e-32 -31.733 -31.730 0.003 -O(0) 1.575e-15 - O2 7.876e-16 7.928e-16 -15.104 -15.101 0.003 +H(0) 3.700e-32 + H2 1.850e-32 1.862e-32 -31.733 -31.730 0.003 +O(0) 1.573e-15 + O2 7.865e-16 7.916e-16 -15.104 -15.101 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.158 -95.237 -0.079 - H2S 0.000e+00 0.000e+00 -95.215 -95.212 0.003 - S-2 0.000e+00 0.000e+00 -100.055 -100.351 -0.297 + HS- 0.000e+00 0.000e+00 -95.156 -95.236 -0.079 + H2S 0.000e+00 0.000e+00 -95.213 -95.211 0.003 + S-2 0.000e+00 0.000e+00 -100.054 -100.350 -0.297 S(6) 1.094e-02 SO4-2 7.103e-03 3.579e-03 -2.149 -2.446 -0.298 CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 @@ -4016,7 +4016,7 @@ S(6) 1.094e-02 Anhydrite 0.00 -4.89 -4.89 CaSO4 Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O - H2(g) -28.40 -31.73 -3.34 H2 + H2(g) -28.39 -31.73 -3.34 H2 H2O(g) -0.40 0.00 0.40 H2O H2S(g) -93.73 -95.21 -1.48 H2S O2(g) -12.00 -15.10 -3.10 O2 diff --git a/ex2.sel b/ex2.sel index 9e18d842..2161804b 100644 --- a/ex2.sel +++ b/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06676 10.685 25.000 -0.2197 0.0000 - 1 react 1 -99 0 2 7.05329 10.6168 26.000 -0.2157 0.0000 - 1 react 1 -99 0 3 7.03993 10.5483 27.000 -0.2115 0.0000 - 1 react 1 -99 0 4 7.02667 10.4802 28.000 -0.2071 0.0000 + 1 react 1 -99 0 1 7.06676 10.6853 25.000 -0.2197 0.0000 + 1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000 + 1 react 1 -99 0 3 7.03993 10.5481 27.000 -0.2115 0.0000 + 1 react 1 -99 0 4 7.02667 10.4788 28.000 -0.2071 0.0000 1 react 1 -99 0 5 7.01353 10.4112 29.000 -0.2025 0.0000 - 1 react 1 -99 0 6 7.00051 10.3448 30.000 -0.1977 0.0000 - 1 react 1 -99 0 7 6.9876 10.2781 31.000 -0.1928 0.0000 - 1 react 1 -99 0 8 6.97482 10.214 32.000 -0.1877 0.0000 - 1 react 1 -99 0 9 6.96217 10.1439 33.000 -0.1824 0.0000 - 1 react 1 -99 0 10 6.94965 10.0781 34.000 -0.1769 0.0000 - 1 react 1 -99 0 11 6.93726 10.0148 35.000 -0.1713 0.0000 - 1 react 1 -99 0 12 6.925 9.94582 36.000 -0.1655 0.0000 - 1 react 1 -99 0 13 6.91288 9.88343 37.000 -0.1595 0.0000 - 1 react 1 -99 0 14 6.90089 9.81977 38.000 -0.1533 0.0000 - 1 react 1 -99 0 15 6.88905 9.76993 39.000 -0.1470 0.0000 - 1 react 1 -99 0 16 6.87734 9.69695 40.000 -0.1406 0.0000 - 1 react 1 -99 0 17 6.86578 9.62778 41.000 -0.1340 0.0000 - 1 react 1 -99 0 18 6.85435 9.56528 42.000 -0.1272 0.0000 - 1 react 1 -99 0 19 6.84307 9.50207 43.000 -0.1203 0.0000 - 1 react 1 -99 0 20 6.83193 9.44044 44.000 -0.1132 0.0000 - 1 react 1 -99 0 21 6.82093 9.37893 45.000 -0.1060 0.0000 + 1 react 1 -99 0 6 7.00051 10.3438 30.000 -0.1977 0.0000 + 1 react 1 -99 0 7 6.9876 10.2773 31.000 -0.1928 0.0000 + 1 react 1 -99 0 8 6.97482 10.2142 32.000 -0.1877 0.0000 + 1 react 1 -99 0 9 6.96217 10.1447 33.000 -0.1824 0.0000 + 1 react 1 -99 0 10 6.94965 10.0791 34.000 -0.1769 0.0000 + 1 react 1 -99 0 11 6.93726 10.0131 35.000 -0.1713 0.0000 + 1 react 1 -99 0 12 6.925 9.94572 36.000 -0.1655 0.0000 + 1 react 1 -99 0 13 6.91288 9.8829 37.000 -0.1595 0.0000 + 1 react 1 -99 0 14 6.90089 9.73193 38.000 -0.1533 0.0000 + 1 react 1 -99 0 15 6.88905 9.76918 39.000 -0.1470 0.0000 + 1 react 1 -99 0 16 6.87734 9.69699 40.000 -0.1406 0.0000 + 1 react 1 -99 0 17 6.86578 9.62849 41.000 -0.1340 0.0000 + 1 react 1 -99 0 18 6.85435 9.56595 42.000 -0.1272 0.0000 + 1 react 1 -99 0 19 6.84307 9.50253 43.000 -0.1203 0.0000 + 1 react 1 -99 0 20 6.83193 9.44148 44.000 -0.1132 0.0000 + 1 react 1 -99 0 21 6.82093 9.37922 45.000 -0.1060 0.0000 1 react 1 -99 0 22 6.81008 9.31719 46.000 -0.0986 0.0000 - 1 react 1 -99 0 23 6.79936 9.25516 47.000 -0.0911 0.0000 - 1 react 1 -99 0 24 6.78879 9.2401 48.000 -0.0835 0.0000 - 1 react 1 -99 0 25 6.77836 9.13288 49.000 -0.0757 0.0000 - 1 react 1 -99 0 26 6.76807 9.07133 50.000 -0.0678 0.0000 - 1 react 1 -99 0 27 6.75793 9.0134 51.000 -0.0597 0.0000 - 1 react 1 -99 0 28 6.74792 8.95192 52.000 -0.0515 0.0000 - 1 react 1 -99 0 29 6.73806 8.80187 53.000 -0.0432 0.0000 + 1 react 1 -99 0 23 6.79936 9.25499 47.000 -0.0911 0.0000 + 1 react 1 -99 0 24 6.78879 9.24047 48.000 -0.0835 0.0000 + 1 react 1 -99 0 25 6.77836 9.1358 49.000 -0.0757 0.0000 + 1 react 1 -99 0 26 6.76807 9.07142 50.000 -0.0678 0.0000 + 1 react 1 -99 0 27 6.75793 9.01263 51.000 -0.0597 0.0000 + 1 react 1 -99 0 28 6.74792 8.95183 52.000 -0.0515 0.0000 + 1 react 1 -99 0 29 6.73806 8.89391 53.000 -0.0432 0.0000 1 react 1 -99 0 30 6.72833 8.83196 54.000 -0.0347 0.0000 - 1 react 1 -99 0 31 6.71874 8.77434 55.000 -0.0261 0.0000 - 1 react 1 -99 0 32 6.7093 8.71389 56.000 -0.0174 0.0000 - 1 react 1 -99 0 33 6.69999 8.65611 57.000 -0.0085 0.0000 - 1 react 1 -99 0 34 6.69076 8.59051 58.000 0.0000 -0.0004 - 1 react 1 -99 0 35 6.68054 8.53369 59.000 0.0000 -0.0095 - 1 react 1 -99 0 36 6.67043 8.47656 60.000 0.0000 -0.0187 - 1 react 1 -99 0 37 6.66041 8.33594 61.000 0.0000 -0.0280 - 1 react 1 -99 0 38 6.65049 8.27649 62.000 0.0000 -0.0375 - 1 react 1 -99 0 39 6.64066 8.30929 63.000 0.0000 -0.0471 - 1 react 1 -99 0 40 6.63093 8.25379 64.000 0.0000 -0.0567 - 1 react 1 -99 0 41 6.62129 8.20902 65.000 0.0000 -0.0665 - 1 react 1 -99 0 42 6.61175 8.14411 66.000 0.0000 -0.0764 - 1 react 1 -99 0 43 6.6023 8.09184 67.000 0.0000 -0.0864 - 1 react 1 -99 0 44 6.59294 8.03773 68.000 0.0000 -0.0966 - 1 react 1 -99 0 45 6.58367 7.98372 69.000 0.0000 -0.1068 - 1 react 1 -99 0 46 6.57449 7.93032 70.000 0.0000 -0.1171 - 1 react 1 -99 0 47 6.5654 7.87759 71.000 0.0000 -0.1276 - 1 react 1 -99 0 48 6.55641 7.82368 72.000 0.0000 -0.1381 - 1 react 1 -99 0 49 6.5475 7.76945 73.000 0.0000 -0.1488 - 1 react 1 -99 0 50 6.53867 7.71649 74.000 0.0000 -0.1595 - 1 react 1 -99 0 51 6.52994 7.66763 75.000 0.0000 -0.1704 + 1 react 1 -99 0 31 6.71874 8.77285 55.000 -0.0261 0.0000 + 1 react 1 -99 0 32 6.7093 8.71382 56.000 -0.0174 0.0000 + 1 react 1 -99 0 33 6.69999 8.656 57.000 -0.0085 0.0000 + 1 react 1 -99 0 34 6.69076 8.58995 58.000 0.0000 -0.0004 + 1 react 1 -99 0 35 6.68054 8.5328 59.000 0.0000 -0.0095 + 1 react 1 -99 0 36 6.67043 8.47709 60.000 0.0000 -0.0187 + 1 react 1 -99 0 37 6.66041 8.33652 61.000 0.0000 -0.0280 + 1 react 1 -99 0 38 6.65049 8.27471 62.000 0.0000 -0.0375 + 1 react 1 -99 0 39 6.64066 8.30907 63.000 0.0000 -0.0471 + 1 react 1 -99 0 40 6.63093 8.25377 64.000 0.0000 -0.0567 + 1 react 1 -99 0 41 6.62129 8.20873 65.000 0.0000 -0.0665 + 1 react 1 -99 0 42 6.61175 8.1443 66.000 0.0000 -0.0764 + 1 react 1 -99 0 43 6.6023 8.09201 67.000 0.0000 -0.0864 + 1 react 1 -99 0 44 6.59294 8.03821 68.000 0.0000 -0.0966 + 1 react 1 -99 0 45 6.58367 7.98446 69.000 0.0000 -0.1068 + 1 react 1 -99 0 46 6.57449 7.93047 70.000 0.0000 -0.1171 + 1 react 1 -99 0 47 6.5654 7.87766 71.000 0.0000 -0.1276 + 1 react 1 -99 0 48 6.55641 7.82434 72.000 0.0000 -0.1381 + 1 react 1 -99 0 49 6.5475 7.7688 73.000 0.0000 -0.1488 + 1 react 1 -99 0 50 6.53867 7.71746 74.000 0.0000 -0.1595 + 1 react 1 -99 0 51 6.52994 7.66748 75.000 0.0000 -0.1704 diff --git a/ex3.out b/ex3.out index d3ca370d..db5cd0ca 100644 --- a/ex3.out +++ b/ex3.out @@ -111,7 +111,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 ----------------------------Description of solution---------------------------- pH = 7.297 Charge balance - pe = -0.981 Adjusted to redox equilibrium + pe = -0.986 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 4.826e-03 Mass of water (kg) = 1.000e+00 @@ -132,8 +132,8 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 -C(-4) 2.514e-30 - CH4 2.514e-30 2.516e-30 -29.600 -29.599 0.000 +C(-4) 2.713e-30 + CH4 2.713e-30 2.716e-30 -29.566 -29.566 0.000 C(4) 3.622e-03 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 @@ -145,10 +145,10 @@ Ca 1.646e-03 CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 -H(0) 3.312e-16 - H2 1.656e-16 1.658e-16 -15.781 -15.780 0.000 +H(0) 3.376e-16 + H2 1.688e-16 1.690e-16 -15.773 -15.772 0.000 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.820 -60.819 0.000 + O2 0.000e+00 0.000e+00 -60.836 -60.836 0.000 ------------------------------Saturation indices------------------------------- @@ -156,11 +156,11 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -26.74 -29.60 -2.86 CH4 + CH4(g) -26.71 -29.57 -2.86 CH4 CO2(g) -2.00 -3.47 -1.47 CO2 - H2(g) -12.63 -15.78 -3.15 H2 + H2(g) -12.62 -15.77 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - O2(g) -57.93 -60.82 -2.89 O2 + O2(g) -57.94 -60.84 -2.89 O2 ------------------ End of simulation. @@ -358,7 +358,7 @@ Mixture 1. ----------------------------Description of solution---------------------------- pH = 7.351 Charge balance - pe = -1.716 Adjusted to redox equilibrium + pe = 10.486 Adjusted to redox equilibrium Activity of water = 0.994 Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 @@ -367,7 +367,7 @@ Mixture 1. Temperature (deg C) = 25.000 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 13 + Iterations = 15 Total H = 1.110131e+02 Total O = 5.554960e+01 @@ -379,8 +379,8 @@ Mixture 1. OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 3.957e-25 - CH4 3.957e-25 4.152e-25 -24.403 -24.382 0.021 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.017 -121.996 0.021 C(4) 3.189e-03 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 @@ -400,8 +400,8 @@ Ca 4.350e-03 CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.257e-15 - H2 3.628e-15 3.807e-15 -14.440 -14.419 0.021 +H(0) 2.865e-39 + H2 1.432e-39 1.503e-39 -38.844 -38.823 0.021 K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 @@ -418,12 +418,12 @@ Na 1.456e-01 NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.567 -63.546 0.021 -S(-2) 4.830e-22 - HS- 3.828e-22 2.694e-22 -21.417 -21.570 -0.153 - H2S 1.001e-22 1.051e-22 -21.999 -21.979 0.021 - S-2 2.482e-27 7.295e-28 -26.605 -27.137 -0.532 +O(0) 3.477e-15 + O2 1.739e-15 1.824e-15 -14.760 -14.739 0.021 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -119.032 -119.184 -0.153 + H2S 0.000e+00 0.000e+00 -119.614 -119.593 0.021 + S-2 0.000e+00 0.000e+00 -124.220 -124.752 -0.532 S(6) 8.777e-03 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 @@ -444,22 +444,22 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.25 -8.58 -8.34 CaCO3 Calcite -0.10 -8.58 -8.48 CaCO3 - CH4(g) -21.52 -24.38 -2.86 CH4 + CH4(g) -119.14 -122.00 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 CO2(g) -2.23 -3.70 -1.47 CO2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -11.27 -14.42 -3.15 H2 + H2(g) -35.67 -38.82 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - H2S(g) -20.98 -21.98 -1.00 H2S + H2S(g) -118.60 -119.59 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.65 -63.55 -2.89 O2 + O2(g) -11.85 -14.74 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.59 -10.71 4.88 S + Sulfur -88.80 -83.92 4.88 S Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 ------------------ @@ -515,7 +515,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 ----------------------------Description of solution---------------------------- pH = 7.056 Charge balance - pe = -1.421 Adjusted to redox equilibrium + pe = 10.750 Adjusted to redox equilibrium Activity of water = 0.994 Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 @@ -536,8 +536,8 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 6.982e-25 - CH4 6.982e-25 7.326e-25 -24.156 -24.135 0.021 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.526 -121.505 0.021 C(4) 3.029e-03 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 @@ -557,8 +557,8 @@ Ca 1.213e-02 CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.247e-15 - H2 3.624e-15 3.802e-15 -14.441 -14.420 0.021 +H(0) 3.293e-39 + H2 1.647e-39 1.728e-39 -38.783 -38.763 0.021 K 3.173e-03 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 @@ -575,12 +575,12 @@ Na 1.456e-01 NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.566 -63.545 0.021 -S(-2) 1.160e-21 - HS- 7.654e-22 5.386e-22 -21.116 -21.269 -0.153 - H2S 3.944e-22 4.139e-22 -21.404 -21.383 0.021 - S-2 2.519e-27 7.403e-28 -26.599 -27.131 -0.532 +O(0) 2.631e-15 + O2 1.315e-15 1.380e-15 -14.881 -14.860 0.021 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -118.486 -118.639 -0.153 + H2S 0.000e+00 0.000e+00 -118.774 -118.753 0.021 + S-2 0.000e+00 0.000e+00 -123.969 -124.501 -0.532 S(6) 8.777e-03 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 @@ -601,22 +601,22 @@ Si 2.215e-05 Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.28 -24.14 -2.86 CH4 + CH4(g) -118.65 -121.51 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O - H2(g) -11.27 -14.42 -3.15 H2 + H2(g) -35.61 -38.76 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - H2S(g) -20.39 -21.38 -1.00 H2S + H2S(g) -117.76 -118.75 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.65 -63.55 -2.89 O2 + O2(g) -11.97 -14.86 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.00 -10.11 4.88 S + Sulfur -88.02 -83.14 4.88 S Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 ------------------ @@ -670,7 +670,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 ----------------------------Description of solution---------------------------- pH = 7.442 Charge balance - pe = -1.808 Adjusted to redox equilibrium + pe = 10.365 Adjusted to redox equilibrium Activity of water = 0.994 Ionic strength = 2.088e-01 Mass of water (kg) = 1.000e+00 @@ -691,8 +691,8 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 3.290e-25 - CH4 3.290e-25 3.452e-25 -24.483 -24.462 0.021 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.862 -121.841 0.021 C(4) 3.229e-03 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 @@ -712,8 +712,8 @@ Ca 4.390e-03 CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.265e-15 - H2 3.633e-15 3.811e-15 -14.440 -14.419 0.021 +H(0) 3.285e-39 + H2 1.642e-39 1.723e-39 -38.785 -38.764 0.021 K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 @@ -730,12 +730,12 @@ Na 1.456e-01 NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.568 -63.547 0.021 -S(-2) 3.773e-22 - HS- 3.114e-22 2.191e-22 -21.507 -21.659 -0.153 - H2S 6.595e-23 6.920e-23 -22.181 -22.160 0.021 - S-2 2.494e-27 7.327e-28 -26.603 -27.135 -0.532 +O(0) 2.645e-15 + O2 1.322e-15 1.387e-15 -14.879 -14.858 0.021 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -118.886 -119.038 -0.153 + H2S 0.000e+00 0.000e+00 -119.560 -119.539 0.021 + S-2 0.000e+00 0.000e+00 -123.982 -124.514 -0.532 S(6) 8.777e-03 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 @@ -756,22 +756,22 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.60 -24.46 -2.86 CH4 + CH4(g) -118.98 -121.84 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -11.27 -14.42 -3.15 H2 + H2(g) -35.61 -38.76 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - H2S(g) -21.16 -22.16 -1.00 H2S + H2S(g) -118.54 -119.54 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.65 -63.55 -2.89 O2 + O2(g) -11.97 -14.86 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.77 -10.89 4.88 S + Sulfur -88.81 -83.93 4.88 S Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 ------------------ diff --git a/ex4.out b/ex4.out index d7841e22..db86ea6f 100644 --- a/ex4.out +++ b/ex4.out @@ -181,12 +181,12 @@ Reaction 1. Irreversible reaction defined in simulation 1. Relative Reactant moles - H2O -1.00 + H2O -1.00000 Relative Element moles - H -2.00 - O -1.00 + H -2.00000 + O -1.00000 -----------------------------Solution composition------------------------------ diff --git a/ex5.out b/ex5.out index 35851bfc..971af718 100644 --- a/ex5.out +++ b/ex5.out @@ -112,14 +112,14 @@ Reaction 1. Irreversible reaction defined in simulation 1. Relative Reactant moles - O2 1.00 - NaCl 0.50 + O2 1.00000 + NaCl 0.50000 Relative Element moles - Cl 0.50 - Na 0.50 - O 2.00 + Cl 0.50000 + Na 0.50000 + O 2.00000 -------------------------------Phase assemblage-------------------------------- @@ -260,14 +260,14 @@ Reaction 1. Irreversible reaction defined in simulation 1. Relative Reactant moles - O2 1.00 - NaCl 0.50 + O2 1.00000 + NaCl 0.50000 Relative Element moles - Cl 0.50 - Na 0.50 - O 2.00 + Cl 0.50000 + Na 0.50000 + O 2.00000 -------------------------------Phase assemblage-------------------------------- @@ -430,14 +430,14 @@ Reaction 1. Irreversible reaction defined in simulation 1. Relative Reactant moles - O2 1.00 - NaCl 0.50 + O2 1.00000 + NaCl 0.50000 Relative Element moles - Cl 0.50 - Na 0.50 - O 2.00 + Cl 0.50000 + Na 0.50000 + O 2.00000 -------------------------------Phase assemblage-------------------------------- @@ -600,14 +600,14 @@ Reaction 1. Irreversible reaction defined in simulation 1. Relative Reactant moles - O2 1.00 - NaCl 0.50 + O2 1.00000 + NaCl 0.50000 Relative Element moles - Cl 0.50 - Na 0.50 - O 2.00 + Cl 0.50000 + Na 0.50000 + O 2.00000 -------------------------------Phase assemblage-------------------------------- @@ -643,7 +643,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 26 Total H = 1.110098e+02 Total O = 5.552735e+01 @@ -770,14 +770,14 @@ Reaction 1. Irreversible reaction defined in simulation 1. Relative Reactant moles - O2 1.00 - NaCl 0.50 + O2 1.00000 + NaCl 0.50000 Relative Element moles - Cl 0.50 - Na 0.50 - O 2.00 + Cl 0.50000 + Na 0.50000 + O 2.00000 -------------------------------Phase assemblage-------------------------------- diff --git a/ex6.out b/ex6.out index 6c1f1055..78d1c131 100644 --- a/ex6.out +++ b/ex6.out @@ -387,7 +387,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.187e-18 + Electrical balance (eq) = -3.221e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 14 Total H = 1.110124e+02 @@ -407,13 +407,13 @@ Al 5.851e-07 Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002 AlOH+2 1.286e-16 1.260e-16 -15.891 -15.900 -0.009 Al+3 1.034e-20 9.870e-21 -19.985 -20.006 -0.020 -H(0) 2.272e-38 +H(0) 2.271e-38 H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 K 2.001e-05 K+ 2.001e-05 1.991e-05 -4.699 -4.701 -0.002 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 6.462e-17 - O2 3.231e-17 3.231e-17 -16.491 -16.491 0.000 +O(0) 6.464e-17 + O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 Si 4.062e-05 H4SiO4 3.412e-05 3.412e-05 -4.467 -4.467 0.000 H3SiO4- 6.498e-06 6.464e-06 -5.187 -5.189 -0.002 @@ -498,7 +498,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -2.658e-18 + Electrical balance (eq) = -2.834e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 Total H = 1.110123e+02 @@ -518,13 +518,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 2.270e-38 - H2 1.135e-38 1.135e-38 -37.945 -37.945 0.000 +H(0) 2.273e-38 + H2 1.136e-38 1.136e-38 -37.944 -37.944 0.000 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 6.474e-17 - O2 3.237e-17 3.237e-17 -16.490 -16.490 0.000 +O(0) 6.456e-17 + O2 3.228e-17 3.228e-17 -16.491 -16.491 0.000 Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 @@ -537,7 +537,7 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony 0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -34.80 -37.95 -3.15 H2 + H2(g) -34.79 -37.94 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 @@ -712,7 +712,7 @@ Kaolinite 0.00 5.71 5.71 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.183e-18 + Electrical balance (eq) = -3.176e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -803,14 +803,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -902,14 +902,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1001,14 +1001,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1100,14 +1100,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1199,14 +1199,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1298,14 +1298,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1397,14 +1397,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1496,14 +1496,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1595,14 +1595,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1694,14 +1694,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1793,14 +1793,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1831,9 +1831,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.982e-14 + Electrical balance (eq) = -1.139e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -1892,14 +1892,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -1930,7 +1930,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.763e-18 + Electrical balance (eq) = -3.760e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 Total H = 1.110124e+02 @@ -1955,7 +1955,7 @@ H(0) 8.084e-39 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000 -O(0) 5.103e-16 +O(0) 5.104e-16 O2 2.552e-16 2.552e-16 -15.593 -15.593 0.000 Si 1.282e-04 H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000 @@ -1991,14 +1991,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -2029,9 +2029,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.690e-15 + Electrical balance (eq) = 5.475e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 + Iterations = 16 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2090,14 +2090,14 @@ Reaction 1. Irreversible reaction defined in simulation 8. Relative Reactant moles - K-feldspar 1.00 + K-feldspar 1.00000 Relative Element moles - Al 1.00 - K 1.00 - O 8.00 - Si 3.00 + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 -------------------------------Phase assemblage-------------------------------- @@ -2120,7 +2120,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.959 Adjusted to redox equilibrium + pe = 8.825 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.273e-04 Mass of water (kg) = 1.000e+00 @@ -2128,9 +2128,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.957e-17 + Electrical balance (eq) = 8.598e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 + Iterations = 17 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2148,13 +2148,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 2.845e-40 - H2 1.422e-40 1.422e-40 -39.847 -39.847 0.000 +H(0) 5.276e-40 + H2 2.638e-40 2.638e-40 -39.579 -39.579 0.000 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 4.121e-13 - O2 2.060e-13 2.060e-13 -12.686 -12.686 0.000 +O(0) 1.198e-13 + O2 5.990e-14 5.991e-14 -13.223 -13.223 0.000 Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 @@ -2167,12 +2167,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony 0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.70 -39.85 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O K-feldspar 0.00 0.87 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.79 -12.69 -2.89 O2 + O2(g) -10.33 -13.22 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -2690,7 +2690,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 66 + Iterations = 67 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2908,13 +2908,13 @@ Al 9.274e-08 Al(OH)2+ 6.994e-14 6.920e-14 -13.155 -13.160 -0.005 AlOH+2 4.217e-18 4.041e-18 -17.375 -17.393 -0.018 Al+3 2.046e-22 1.862e-22 -21.689 -21.730 -0.041 -H(0) 8.123e-40 +H(0) 8.124e-40 H2 4.062e-40 4.062e-40 -39.391 -39.391 0.000 K 8.444e-05 K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000 O(0) 5.053e-14 - O2 2.527e-14 2.527e-14 -13.597 -13.597 0.000 + O2 2.526e-14 2.526e-14 -13.597 -13.597 0.000 Si 2.533e-04 H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000 H3SiO4- 6.222e-05 6.157e-05 -4.206 -4.211 -0.005 diff --git a/ex6A-B.sel b/ex6A-B.sel index 92b906cd..29e1a5aa 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -2,10 +2,10 @@ 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 2 react 1 -99 0 1 7.00609 10.3913 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 3 react 1 -99 0 1 8.2125 9.18486 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610 - 4 react 1 -99 0 1 9.10891 8.28843 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471 - 5 react 1 -99 0 1 9.3893 8.00825 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 + 4 react 1 -99 0 1 9.10891 8.28845 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471 + 5 react 1 -99 0 1 9.3893 8.00795 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 6 react 1 -99 0 1 8.35402 9.04332 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.5744 -5.5774 - 7 react 1 -99 0 1 9.06998 -3.25853 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175 + 7 react 1 -99 0 1 9.06998 -3.25852 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175 8 react 1 -99 0 1 7.03143 -1.25583 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 8 react 1 -99 0 2 7.10578 11.4644 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 8 react 1 -99 0 3 7.24112 -1.23087 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406 @@ -17,6 +17,6 @@ 8 react 1 -99 0 9 8.77878 8.98547 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 0.0000 -0.7276 -3.9737 8 react 1 -99 0 10 9.0347 -3.37711 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 8 react 1 -99 0 11 9.07198 8.47417 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 0.0000 0.0000 -2.1362 - 8 react 1 -99 0 12 9.2252 8.39651 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 + 8 react 1 -99 0 12 9.2252 8.39652 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 8 react 1 -99 0 13 9.30457 -3.51497 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 - 8 react 1 -99 0 14 9.3893 8.9592 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 + 8 react 1 -99 0 14 9.3893 8.82507 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 diff --git a/ex7.out b/ex7.out index 05d3229d..2106bf59 100644 --- a/ex7.out +++ b/ex7.out @@ -119,7 +119,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 ----------------------------Description of solution---------------------------- pH = 6.971 Charge balance - pe = -0.660 Adjusted to redox equilibrium + pe = -0.656 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 7.282e-03 Mass of water (kg) = 1.000e+00 @@ -140,8 +140,8 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 -C(-4) 8.626e-30 - CH4 8.626e-30 8.641e-30 -29.064 -29.063 0.001 +C(-4) 8.037e-30 + CH4 8.037e-30 8.051e-30 -29.095 -29.094 0.001 C(4) 6.071e-03 HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 @@ -153,10 +153,10 @@ Ca 2.502e-03 CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 -H(0) 3.379e-16 - H2 1.690e-16 1.692e-16 -15.772 -15.771 0.001 +H(0) 3.320e-16 + H2 1.660e-16 1.663e-16 -15.780 -15.779 0.001 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.838 -60.837 0.001 + O2 0.000e+00 0.000e+00 -60.823 -60.822 0.001 ------------------------------Saturation indices------------------------------- @@ -164,11 +164,11 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -26.20 -29.06 -2.86 CH4 + CH4(g) -26.23 -29.09 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 - H2(g) -12.62 -15.77 -3.15 H2 + H2(g) -12.63 -15.78 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - O2(g) -57.94 -60.84 -2.89 O2 + O2(g) -57.93 -60.82 -2.89 O2 ------------------ End of simulation. @@ -207,14 +207,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------Solution composition------------------------------ @@ -236,7 +236,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 12 + Iterations = 16 Total H = 1.110146e+02 Total O = 5.552186e+01 @@ -302,14 +302,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------Solution composition------------------------------ @@ -331,7 +331,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Iterations = 54 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -397,14 +397,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -507,14 +507,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -551,7 +551,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 30 Total H = 1.110189e+02 Total O = 5.552477e+01 @@ -617,14 +617,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -659,9 +659,9 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11 Total alkalinity (eq/kg) = 5.556e-03 Total CO2 (mol/kg) = 9.733e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.074e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 18 Total H = 1.110195e+02 Total O = 5.552819e+01 @@ -727,14 +727,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -837,14 +837,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -879,9 +879,9 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10 Total alkalinity (eq/kg) = 6.899e-03 Total CO2 (mol/kg) = 1.661e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.076e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Iterations = 26 Total H = 1.110231e+02 Total O = 5.554219e+01 @@ -947,14 +947,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -991,7 +991,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 20 Total H = 1.110272e+02 Total O = 5.555108e+01 @@ -1057,14 +1057,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1099,7 +1099,7 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09 Total alkalinity (eq/kg) = 8.302e-03 Total CO2 (mol/kg) = 2.308e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.312e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110340e+02 @@ -1167,14 +1167,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1209,7 +1209,7 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 Total alkalinity (eq/kg) = 8.570e-03 Total CO2 (mol/kg) = 2.450e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.074e-10 + Electrical balance (eq) = -1.011e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 22 Total H = 1.110473e+02 @@ -1277,14 +1277,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1319,9 +1319,9 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08 Total alkalinity (eq/kg) = 8.694e-03 Total CO2 (mol/kg) = 2.520e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.081e-10 + Electrical balance (eq) = -1.104e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 22 Total H = 1.110737e+02 Total O = 5.558262e+01 @@ -1387,14 +1387,14 @@ Reaction 1. Irreversible reaction defined in simulation 2. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1429,9 +1429,9 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08 Total alkalinity (eq/kg) = 8.752e-03 Total CO2 (mol/kg) = 2.556e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.074e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 27 Total H = 1.111262e+02 Total O = 5.560955e+01 @@ -1519,14 +1519,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1629,14 +1629,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1739,14 +1739,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1849,14 +1849,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -1891,7 +1891,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09 Total alkalinity (eq/kg) = 5.007e-03 Total CO2 (mol/kg) = 5.036e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.092e-10 + Electrical balance (eq) = -1.090e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 8 Total H = 1.110129e+02 @@ -1959,14 +1959,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2001,7 +2001,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09 Total alkalinity (eq/kg) = 5.010e-03 Total CO2 (mol/kg) = 5.135e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.181e-10 + Electrical balance (eq) = -1.183e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 8 Total H = 1.110133e+02 @@ -2069,14 +2069,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2179,14 +2179,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2289,14 +2289,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2333,7 +2333,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 + Iterations = 12 Total H = 1.110195e+02 Total O = 5.552443e+01 @@ -2399,14 +2399,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2443,7 +2443,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 17 Total H = 1.110264e+02 Total O = 5.552991e+01 @@ -2509,14 +2509,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2551,9 +2551,9 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08 Total alkalinity (eq/kg) = 5.714e-03 Total CO2 (mol/kg) = 9.953e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -9.907e-11 + Electrical balance (eq) = -1.073e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 + Iterations = 17 Total H = 1.110405e+02 Total O = 5.554122e+01 @@ -2619,14 +2619,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2729,14 +2729,14 @@ Reaction 1. Irreversible reaction defined in simulation 3. Relative Reactant moles - CH2O(NH3)0.07 1.00 + CH2O(NH3)0.07 1.00000 Relative Element moles - C 1.00 - H 2.21 - N 0.07 - O 1.00 + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 -----------------------------------Gas phase----------------------------------- @@ -2771,9 +2771,9 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08 Total alkalinity (eq/kg) = 8.756e-03 Total CO2 (mol/kg) = 2.558e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.030e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 + Iterations = 17 Total H = 1.111262e+02 Total O = 5.560960e+01 diff --git a/ex7.sel b/ex7.sel index 639d9a43..71f10d80 100644 --- a/ex7.sel +++ b/ex7.sel @@ -1,6 +1,6 @@ sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 1 react -99 -1.5000 -26.2035 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 1 react -99 -1.5000 -26.2342 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13 diff --git a/ex8.out b/ex8.out index f9091a59..a3500506 100644 --- a/ex8.out +++ b/ex8.out @@ -1913,6 +1913,9 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Fix_H+, Pure phase with add formula has not converged. + SI may be a local minimum. Residual: 3.626412e-04 + Using solution 2. Using surface 1. Using pure phase assemblage 1. @@ -1932,7 +1935,7 @@ Hfo 2.008e-01 sigma, C/m**2 1.228e-01 psi, V -4.779e+00 -F*psi/RT - 8.404e-03 exp(-F*psi/RT) + 8.405e-03 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -1942,9 +1945,9 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH2+ 2.613e-06 0.523 2.613e-06 -5.583 + Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583 Hfo_sOH 2.054e-06 0.411 2.054e-06 -5.687 - Hfo_sOZn+ 2.962e-07 0.059 2.962e-07 -6.528 + Hfo_sOZn+ 2.964e-07 0.059 2.964e-07 -6.528 Hfo_sO- 3.700e-08 0.007 3.700e-08 -7.432 Hfo_w @@ -1953,9 +1956,9 @@ Hfo_w Species Moles Fraction Molality Molality Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 - Hfo_wOH 8.733e-05 0.437 8.733e-05 -4.059 + Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059 Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 - Hfo_wOZn+ 1.319e-08 0.000 1.319e-08 -7.880 + Hfo_wOZn+ 1.320e-08 0.000 1.320e-08 -7.880 -----------------------------Solution composition------------------------------ @@ -1968,17 +1971,17 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium + pe = 15.094 Adjusted to redox equilibrium Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.211e-05 + Total alkalinity (eq/kg) = -1.210e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 21 + Iterations = 22 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -1987,8 +1990,8 @@ Hfo_w Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083 - OH- 1.310e-09 9.977e-10 -8.883 -9.001 -0.118 + H+ 1.211e-05 9.996e-06 -4.917 -5.000 -0.083 + OH- 1.310e-09 9.980e-10 -8.883 -9.001 -0.118 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 @@ -1996,22 +1999,22 @@ N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 N(0) 1.543e-06 - N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 + N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 N(3) 2.412e-13 - NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123 + NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.967e-02 Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 - NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010 -O(0) 3.858e-06 + NaOH 5.023e-11 5.140e-11 -10.299 -10.289 0.010 +O(0) 3.857e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 Zn 9.969e-05 Zn+2 9.969e-05 3.754e-05 -4.001 -4.426 -0.424 - ZnOH+ 5.249e-09 4.102e-09 -8.280 -8.387 -0.107 - Zn(OH)2 4.587e-12 4.694e-12 -11.338 -11.328 0.010 - Zn(OH)3- 1.893e-18 1.479e-18 -17.723 -17.830 -0.107 - Zn(OH)4-2 6.266e-26 2.337e-26 -25.203 -25.631 -0.428 + ZnOH+ 5.251e-09 4.104e-09 -8.280 -8.387 -0.107 + Zn(OH)2 4.590e-12 4.697e-12 -11.338 -11.328 0.010 + Zn(OH)3- 1.895e-18 1.481e-18 -17.722 -17.829 -0.107 + Zn(OH)4-2 6.275e-26 2.340e-26 -25.202 -25.631 -0.428 ------------------------------Saturation indices------------------------------- @@ -2502,7 +2505,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -5.823e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 21 + Iterations = 23 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -2519,17 +2522,17 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 -N(0) 4.143e-07 - N2 2.072e-07 2.120e-07 -6.684 -6.674 0.010 -N(3) 4.657e-13 - NO2- 4.657e-13 3.510e-13 -12.332 -12.455 -0.123 +N(0) 4.140e-07 + N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 +N(3) 4.656e-13 + NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.975e-02 Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 O(0) 1.035e-06 - O2 5.173e-07 5.294e-07 -6.286 -6.276 0.010 + O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 Zn 9.549e-05 Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424 ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107 @@ -3157,7 +3160,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -2.514e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 22 + Iterations = 24 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3172,19 +3175,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.598 -54.725 -0.128 - NH3 0.000e+00 0.000e+00 -56.730 -56.720 0.010 -N(0) 8.021e-08 - N2 4.010e-08 4.104e-08 -7.397 -7.387 0.010 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 + NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 +N(0) 7.993e-08 + N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 N(3) 1.060e-12 - NO2- 1.060e-12 7.992e-13 -11.975 -12.097 -0.123 + NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.985e-02 Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 -O(0) 1.996e-07 - O2 9.978e-08 1.021e-07 -7.001 -6.991 0.010 +O(0) 1.998e-07 + O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 Zn 6.245e-05 Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 @@ -3550,7 +3553,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -1.856e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 24 Total H = 1.110127e+02 Total O = 5.580635e+01 @@ -3565,19 +3568,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.240 -55.368 -0.128 - NH3 0.000e+00 0.000e+00 -56.622 -56.612 0.010 -N(0) 2.995e-08 - N2 1.498e-08 1.532e-08 -7.825 -7.815 0.010 -N(3) 1.737e-12 - NO2- 1.737e-12 1.309e-12 -11.760 -11.883 -0.123 + NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 + NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 +N(0) 2.980e-08 + N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 +N(3) 1.736e-12 + NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 Na 9.993e-02 Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010 -O(0) 7.434e-08 - O2 3.717e-08 3.803e-08 -7.430 -7.420 0.010 +O(0) 7.449e-08 + O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 Zn 2.761e-05 Zn+2 2.513e-05 9.463e-06 -4.600 -5.024 -0.424 ZnOH+ 1.323e-06 1.034e-06 -5.878 -5.985 -0.107 @@ -3592,7 +3595,7 @@ Zn 2.761e-05 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.33 -42.48 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O - N2(g) -4.55 -7.81 -3.26 N2 + N2(g) -4.56 -7.82 -3.26 N2 NH3(g) -58.38 -56.61 1.77 NH3 O2(g) -4.53 -7.42 -2.89 O2 Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 diff --git a/ex8.sel b/ex8.sel index d39c4112..0cb88d1d 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 15.0946 9.9686e-05 1.3187e-08 2.9620e-07 + 15 react 2 -99 0 1 5.00016 15.0944 9.9685e-05 1.3195e-08 2.9638e-07 16 react 2 -99 0 1 5.25 14.8089 9.9220e-05 3.6081e-08 7.3494e-07 17 react 2 -99 0 1 5.5 14.5231 9.8300e-05 9.7297e-08 1.5866e-06 18 react 2 -99 0 1 5.75 14.2374 9.6947e-05 2.5891e-07 2.7658e-06 @@ -21,7 +21,7 @@ 21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06 22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06 23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06 - 24 react 2 -99 0 1 7.25 12.523 6.1786e-05 3.2572e-05 4.9732e-06 + 24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06 25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06 26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06 - 27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06 + 27 react 2 -99 0 1 8 11.666 2.5127e-05 6.7404e-05 4.9897e-06 diff --git a/ex9.out b/ex9.out index 4fdb67f3..9af84575 100644 --- a/ex9.out +++ b/ex9.out @@ -266,7 +266,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.487e-16 + Electrical balance (eq) = 8.511e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 Total H = 1.110124e+02 @@ -361,7 +361,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.438e-16 + Electrical balance (eq) = 8.443e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -456,7 +456,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 9.257e-16 + Electrical balance (eq) = 9.302e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -551,7 +551,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.859e-15 + Electrical balance (eq) = 6.863e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -646,7 +646,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.856e-15 + Electrical balance (eq) = 6.862e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -741,7 +741,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.868e-15 + Electrical balance (eq) = 6.872e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -836,7 +836,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.866e-15 + Electrical balance (eq) = 6.869e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -931,7 +931,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.871e-15 + Electrical balance (eq) = 6.875e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02