From c4ba8b0946a0266579e9cd091556d8b4d6ef8e50 Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Mon, 19 Apr 2010 23:39:34 +0000 Subject: [PATCH] output for version 4267. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4269 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- ex10.out | 30 +- ex11.out | 58 +-- ex12.sel | 6 +- ex12a.sel | 22 +- ex14.out | 62 ++-- ex17.out | 8 +- ex2.out | 1054 ++++++++++++++++++++++++++-------------------------- ex2.sel | 100 ++--- ex3.out | 88 ++--- ex5.out | 18 +- ex6.out | 518 +++++++++++++------------- ex6A-B.sel | 40 +- ex7.out | 70 ++-- ex7.sel | 2 +- ex8.out | 66 ++-- ex8.sel | 4 +- ex9.out | 24 +- 17 files changed, 1085 insertions(+), 1085 deletions(-) diff --git a/ex10.out b/ex10.out index eda69070..eba3df14 100644 --- a/ex10.out +++ b/ex10.out @@ -127,7 +127,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.068e-17 + Electrical balance (eq) = 1.005e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110200e+02 @@ -185,7 +185,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03 +Aragonite -0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03 CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 -----------------------------Solution composition------------------------------ @@ -198,7 +198,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 ----------------------------Description of solution---------------------------- pH = 6.063 Charge balance - pe = -0.553 Adjusted to redox equilibrium + pe = 11.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1695 Density (g/cm3) = 0.99842 Activity of water = 0.999 @@ -207,9 +207,9 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 Total alkalinity (eq/kg) = 2.108e-02 Total CO2 (mol/kg) = 5.392e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.940e-13 + Electrical balance (eq) = 2.375e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 + Iterations = 10 Total H = 1.110200e+02 Total O = 5.562835e+01 @@ -221,8 +221,8 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 -C(-4) 6.799e-22 - CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.135 -120.132 0.003 C(4) 5.392e-02 CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 @@ -234,22 +234,22 @@ Ca 1.054e-02 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 -H(0) 1.347e-14 - H2 6.734e-15 6.779e-15 -14.172 -14.169 0.003 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.046 -64.043 0.003 +H(0) 2.441e-39 + H2 1.220e-39 1.229e-39 -38.914 -38.911 0.003 +O(0) 5.475e-15 + O2 2.738e-15 2.756e-15 -14.563 -14.560 0.003 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT - Aragonite 0.00 -8.34 -8.34 CaCO3 + Aragonite -0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -18.30 -21.16 -2.86 CH4 + CH4(g) -117.27 -120.13 -2.86 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 - H2(g) -11.02 -14.17 -3.15 H2 + H2(g) -35.76 -38.91 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.15 -64.04 -2.89 O2 + O2(g) -11.67 -14.56 -2.89 O2 ------------------ End of simulation. diff --git a/ex11.out b/ex11.out index fbcb49cb..d840c2f0 100644 --- a/ex11.out +++ b/ex11.out @@ -83,11 +83,11 @@ Initial solution 0. CaCl2 Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.152e-19 + Total alkalinity (eq/kg) = 1.154e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 4.100e-18 + Electrical balance (eq) = 4.194e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -138,11 +138,11 @@ Initial solution 1. Initial solution for column Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 + Total alkalinity (eq/kg) = -9.549e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -8.377e-17 + Electrical balance (eq) = -8.388e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -229,7 +229,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.307e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.479e-19 + Total alkalinity (eq/kg) = 1.739e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -330,7 +330,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 + Total alkalinity (eq/kg) = -9.549e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -431,7 +431,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.904e-19 + Total alkalinity (eq/kg) = -4.146e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -524,7 +524,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.827e-18 + Total alkalinity (eq/kg) = 6.153e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -619,11 +619,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.639e-19 + Total alkalinity (eq/kg) = -7.856e-21 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.131e-18 + Electrical balance (eq) = 3.840e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 Total H = 1.110124e+02 @@ -713,11 +713,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.152e-19 + Total alkalinity (eq/kg) = 1.154e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 4.100e-18 + Electrical balance (eq) = 4.194e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 Total H = 1.110124e+02 @@ -800,11 +800,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.152e-19 + Total alkalinity (eq/kg) = 1.154e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 4.100e-18 + Electrical balance (eq) = 4.194e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 Total H = 1.110124e+02 @@ -900,11 +900,11 @@ Initial solution 1. Initial solution for column Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 + Total alkalinity (eq/kg) = -9.549e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -8.377e-17 + Electrical balance (eq) = -8.388e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -990,11 +990,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 + Total alkalinity (eq/kg) = -9.549e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.325e-16 + Electrical balance (eq) = -3.324e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 @@ -1077,11 +1077,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 + Total alkalinity (eq/kg) = -9.549e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.325e-16 + Electrical balance (eq) = -3.324e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 @@ -1363,11 +1363,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.964e-19 + Total alkalinity (eq/kg) = -8.379e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.566e-14 + Electrical balance (eq) = 1.567e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110124e+02 @@ -1652,7 +1652,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.893e-18 + Total alkalinity (eq/kg) = 1.746e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -1943,7 +1943,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.842e-18 + Total alkalinity (eq/kg) = 2.099e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2237,7 +2237,7 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.723e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.859e-18 + Total alkalinity (eq/kg) = 6.257e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 @@ -2531,11 +2531,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.799e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.568e-18 + Total alkalinity (eq/kg) = -1.927e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.773e-14 + Electrical balance (eq) = 7.774e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110124e+02 @@ -2825,11 +2825,11 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.235e-19 + Total alkalinity (eq/kg) = -2.209e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.162e-15 + Electrical balance (eq) = 1.161e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110124e+02 diff --git a/ex12.sel b/ex12.sel index fc84cc00..b6dc7dce 100644 --- a/ex12.sel +++ b/ex12.sel @@ -28,8 +28,8 @@ 3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00 4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00 5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01 - 6.5 5.926340095484e-04 5.926339925242e-04 2.399940736589e+01 1.684990632469e-01 - 7.5 4.190926756604e-05 4.190926525098e-05 2.399995809081e+01 4.224784404205e-02 + 6.5 5.926340095484e-04 5.926339925241e-04 2.399940736589e+01 1.684990632469e-01 + 7.5 4.190926756604e-05 4.190926525097e-05 2.399995809081e+01 4.224784404205e-02 8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03 9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03 10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03 @@ -38,7 +38,7 @@ 13.5 3.221164570742e-03 3.221163321493e-03 2.399677883642e+01 2.567109777341e-01 14.5 2.715473190226e-02 2.715472330369e-02 2.397284527578e+01 6.850286499844e-01 15.5 1.753541123879e-01 1.753540697298e-01 2.382464592813e+01 1.533872870596e+00 - 16.5 8.525032220200e-01 8.525030769816e-01 2.314749691920e+01 2.902126148041e+00 + 16.5 8.525032220200e-01 8.525030769815e-01 2.314749691920e+01 2.902126148041e+00 17.5 3.032149931402e+00 3.032149625514e+00 2.096785036949e+01 4.663139220104e+00 18.5 7.550952821146e+00 7.550952502688e+00 1.644904749357e+01 6.385483516941e+00 19.5 1.235834674495e+01 1.235834658501e+01 1.164165341481e+01 7.468268986482e+00 diff --git a/ex12a.sel b/ex12a.sel index 995be7ea..21c7afa4 100644 --- a/ex12a.sel +++ b/ex12a.sel @@ -19,16 +19,16 @@ 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346725e-04 + 0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346724e-04 1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04 2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05 - 3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05 - 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05 + 3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523711e-05 -3.731213350981e-05 + 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596726e-05 -1.979378199420e-05 5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06 6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07 7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08 8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09 - 9.5 1.396593677778e-07 1.396593921610e-07 2.399999986047e+01 2.055609847093e-03 + 9.5 1.396593677778e-07 1.396593921609e-07 2.399999986047e+01 2.055609847093e-03 10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03 11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02 12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02 @@ -106,22 +106,22 @@ 19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01 - 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873125650e-08 3.939740866214e-05 + 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866215e-05 0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01 1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01 - 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365532e-06 5.528630608452e-05 + 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365511e-06 5.528630608452e-05 1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01 2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00 - 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359636e-06 1.472462813058e-05 + 2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359606e-06 1.472462813059e-05 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00 3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00 - 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543670e-06 -3.888438053036e-06 + 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543663e-06 -3.888438053035e-06 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00 4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00 - 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890135e-06 -2.576981223895e-06 + 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223896e-06 4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00 5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01 - 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07 + 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120802e-06 -5.025353109460e-07 5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01 6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01 6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08 @@ -140,7 +140,7 @@ 10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03 11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03 11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03 - 11.8333 7.572168365738e-07 7.572170191791e-07 2.399999924281e+01 1.016200278611e-02 + 11.8333 7.572168365738e-07 7.572170191790e-07 2.399999924281e+01 1.016200278611e-02 12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02 12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02 12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02 diff --git a/ex14.out b/ex14.out index 7c73761e..5ec957e9 100644 --- a/ex14.out +++ b/ex14.out @@ -84,9 +84,9 @@ Initial solution 1. Brine Total alkalinity (eq/kg) = 3.333e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.997e-12 + Electrical balance (eq) = 5.752e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 + Iterations = 11 Total H = 1.110158e+02 Total O = 5.553646e+01 @@ -242,8 +242,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 -Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 -----------------------------Solution composition------------------------------ @@ -267,7 +267,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 Total alkalinity (eq/kg) = 2.441e-03 Total CO2 (mol/kg) = 3.514e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 3.006e-12 + Electrical balance (eq) = 6.357e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110158e+02 @@ -362,11 +362,11 @@ S(6) 4.725e-03 As_native -80.68 -93.21 -12.53 As Brucite -6.63 10.21 16.84 Mg(OH)2 Ca3(AsO4)2:4w -11.31 -30.21 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.18 -143.04 -2.86 CH4 Claudetite -61.36 -62.70 -1.34 As2O3 CO2(g) -0.78 -2.24 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -646,7 +646,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 Total alkalinity (eq/kg) = 6.057e-03 Total CO2 (mol/kg) = 7.120e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.213e-15 + Electrical balance (eq) = 2.226e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -866,7 +866,7 @@ X 1.000e+00 mol Temperature (deg C) = 25.000 Electrical balance (eq) = -8.721e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 - Iterations = 13 + Iterations = 24 Total H = 1.110124e+02 Total O = 5.552983e+01 @@ -1021,7 +1021,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03 -Dolomite -0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 +Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 ------------------------------Surface composition------------------------------ @@ -1185,7 +1185,7 @@ S(6) 2.347e-04 CH4(g) -142.16 -145.02 -2.86 CH4 Claudetite -73.51 -74.85 -1.34 As2O3 CO2(g) -2.96 -4.43 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O @@ -1242,8 +1242,8 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite 0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03 -Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05 +Calcite -0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03 +Dolomite -0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05 ------------------------------Surface composition------------------------------ @@ -1403,11 +1403,11 @@ S(6) 2.318e-04 As_native -86.66 -99.19 -12.53 As Brucite -4.81 12.03 16.84 Mg(OH)2 Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O - Calcite 0.00 -8.48 -8.48 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -141.69 -144.55 -2.86 CH4 Claudetite -73.30 -74.64 -1.34 As2O3 CO2(g) -2.50 -3.96 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O @@ -1947,10 +1947,10 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.292e-01 6.584e-01 6.584e-01 -0.000 - MgX2 1.687e-01 3.373e-01 3.373e-01 -0.000 - NaX 4.301e-03 4.301e-03 4.301e-03 -0.000 - HX 8.461e-06 8.461e-06 8.461e-06 -0.000 + CaX2 3.292e-01 6.584e-01 6.584e-01 0.000 + MgX2 1.687e-01 3.373e-01 3.373e-01 0.000 + NaX 4.301e-03 4.301e-03 4.301e-03 0.000 + HX 8.461e-06 8.461e-06 8.461e-06 0.000 -----------------------------Solution composition------------------------------ @@ -2131,7 +2131,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log KT Initial Final Delta Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06 +Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06 ------------------------------Surface composition------------------------------ @@ -2295,7 +2295,7 @@ S(6) 2.323e-04 CH4(g) -140.70 -143.56 -2.86 CH4 Claudetite -72.22 -73.56 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O @@ -2391,10 +2391,10 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.327e-01 6.654e-01 6.654e-01 0.000 - MgX2 1.668e-01 3.335e-01 3.335e-01 0.000 - NaX 1.101e-03 1.101e-03 1.101e-03 0.000 - HX 8.612e-06 8.612e-06 8.612e-06 0.000 + CaX2 3.327e-01 6.654e-01 6.654e-01 -0.000 + MgX2 1.668e-01 3.335e-01 3.335e-01 -0.000 + NaX 1.101e-03 1.101e-03 1.101e-03 -0.000 + HX 8.612e-06 8.612e-06 8.612e-06 -0.000 -----------------------------Solution composition------------------------------ @@ -2797,7 +2797,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log KT Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06 +Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06 ------------------------------Surface composition------------------------------ @@ -2835,10 +2835,10 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.346e-01 6.693e-01 6.693e-01 0.000 - MgX2 1.648e-01 3.297e-01 3.297e-01 0.000 - NaX 1.058e-03 1.058e-03 1.058e-03 0.000 - HX 8.599e-06 8.599e-06 8.599e-06 0.000 + CaX2 3.346e-01 6.693e-01 6.693e-01 -0.000 + MgX2 1.648e-01 3.297e-01 3.297e-01 -0.000 + NaX 1.058e-03 1.058e-03 1.058e-03 -0.000 + HX 8.599e-06 8.599e-06 8.599e-06 -0.000 -----------------------------Solution composition------------------------------ @@ -2961,7 +2961,7 @@ S(6) 2.351e-04 CH4(g) -140.69 -143.55 -2.86 CH4 Claudetite -72.22 -73.56 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O diff --git a/ex17.out b/ex17.out index c03e99fa..d1655c9d 100644 --- a/ex17.out +++ b/ex17.out @@ -297,11 +297,11 @@ Solution 1: Black Sea water Solution 2: Composition during halite precipitation Input Delta Input+Delta - pH 5.000e+00 + 0.000e+00 = 5.000e+00 + pH 5.000e+00 + 3.478e-03 = 5.003e+00 Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06 Br 3.785e-02 + 9.440e-04 = 3.880e-02 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.019e-06 + 0.000e+00 = 7.019e-06 + C(4) 7.019e-06 + -1.755e-07 = 6.844e-06 Ca 0.000e+00 + 0.000e+00 = 0.000e+00 Cl 6.004e+00 + 1.501e-01 = 6.154e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -325,8 +325,8 @@ Phase mole transfers: Minimum Maximum Redox mole transfers: -Sum of residuals (epsilons in documentation): 1.947e+02 -Sum of delta/uncertainty limit: 7.804e+00 +Sum of residuals (epsilons in documentation): 1.937e+02 +Sum of delta/uncertainty limit: 8.874e+00 Maximum fractional error in element concentration: 2.500e-02 Model contains minimum number of phases. diff --git a/ex2.out b/ex2.out index 255baa5b..a9ef5fd1 100644 --- a/ex2.out +++ b/ex2.out @@ -121,7 +121,7 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 ----------------------------Description of solution---------------------------- pH = 7.067 Charge balance - pe = 10.685 Adjusted to redox equilibrium + pe = 10.686 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2160 Density (g/cm3) = 0.99920 Activity of water = 1.000 @@ -150,14 +150,14 @@ 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) 4.393e-39 - H2 2.197e-39 2.218e-39 -38.658 -38.654 0.004 -O(0) 1.677e-15 - O2 8.386e-16 8.468e-16 -15.076 -15.072 0.004 +H(0) 4.382e-39 + H2 2.191e-39 2.212e-39 -38.659 -38.655 0.004 +O(0) 1.686e-15 + O2 8.431e-16 8.512e-16 -15.074 -15.070 0.004 S(-2) 0.000e+00 - 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 + HS- 0.000e+00 0.000e+00 -117.647 -117.731 -0.084 + H2S 0.000e+00 0.000e+00 -117.861 -117.856 0.004 + S-2 0.000e+00 0.000e+00 -123.271 -123.583 -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 @@ -170,9 +170,9 @@ S(6) 1.564e-02 Anhydrite -0.22 -4.58 -4.36 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.50 -38.65 -3.15 H2 + H2(g) -35.51 -38.66 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -116.85 -117.85 -1.00 H2S + H2S(g) -116.86 -117.86 -1.00 H2S O2(g) -12.18 -15.07 -2.89 O2 Sulfur -87.23 -82.35 4.88 S @@ -200,7 +200,7 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 ----------------------------Description of solution---------------------------- pH = 7.053 Charge balance - pe = 10.616 Adjusted to redox equilibrium + pe = 10.617 Adjusted to redox equilibrium Specific Conductance (uS/cm, 26 oC) = 2210 Density (g/cm3) = 0.99894 Activity of water = 1.000 @@ -229,14 +229,14 @@ 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) 6.364e-39 - H2 3.182e-39 3.213e-39 -38.497 -38.493 0.004 -O(0) 1.676e-15 - O2 8.382e-16 8.464e-16 -15.077 -15.072 0.004 +H(0) 6.339e-39 + H2 3.170e-39 3.200e-39 -38.499 -38.495 0.004 +O(0) 1.689e-15 + O2 8.447e-16 8.529e-16 -15.073 -15.069 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.115 -117.200 -0.084 - H2S 0.000e+00 0.000e+00 -117.329 -117.324 0.004 - S-2 0.000e+00 0.000e+00 -122.723 -123.035 -0.312 + HS- 0.000e+00 0.000e+00 -117.122 -117.207 -0.084 + H2S 0.000e+00 0.000e+00 -117.335 -117.331 0.004 + S-2 0.000e+00 0.000e+00 -122.729 -123.042 -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 @@ -251,9 +251,9 @@ S(6) 1.569e-02 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.34 -38.49 -3.15 H2 H2O(g) -1.48 -0.00 1.48 H2O - H2S(g) -116.32 -117.32 -1.01 H2S + H2S(g) -116.32 -117.33 -1.01 H2S O2(g) -12.17 -15.07 -2.90 O2 - Sulfur -86.84 -81.99 4.86 S + Sulfur -86.85 -81.99 4.86 S Reaction step 3. @@ -279,7 +279,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 ----------------------------Description of solution---------------------------- pH = 7.040 Charge balance - pe = 10.548 Adjusted to redox equilibrium + pe = 10.547 Adjusted to redox equilibrium Specific Conductance (uS/cm, 27 oC) = 2261 Density (g/cm3) = 0.99868 Activity of water = 1.000 @@ -308,14 +308,14 @@ 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) 9.169e-39 - H2 4.584e-39 4.629e-39 -38.339 -38.335 0.004 -O(0) 1.685e-15 - O2 8.426e-16 8.508e-16 -15.074 -15.070 0.004 +H(0) 9.205e-39 + H2 4.602e-39 4.647e-39 -38.337 -38.333 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 -116.597 -116.682 -0.085 - H2S 0.000e+00 0.000e+00 -116.810 -116.805 0.004 - S-2 0.000e+00 0.000e+00 -122.188 -122.501 -0.313 + HS- 0.000e+00 0.000e+00 -116.590 -116.675 -0.085 + H2S 0.000e+00 0.000e+00 -116.803 -116.799 0.004 + S-2 0.000e+00 0.000e+00 -122.181 -122.494 -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 @@ -328,11 +328,11 @@ S(6) 1.574e-02 Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.18 -38.33 -3.16 H2 + H2(g) -35.17 -38.33 -3.16 H2 H2O(g) -1.46 -0.00 1.46 H2O - H2S(g) -115.79 -116.81 -1.02 H2S - O2(g) -12.16 -15.07 -2.91 O2 - Sulfur -86.47 -81.63 4.84 S + H2S(g) -115.78 -116.80 -1.02 H2S + O2(g) -12.17 -15.07 -2.91 O2 + Sulfur -86.46 -81.62 4.84 S Reaction step 4. @@ -368,9 +368,9 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 28.000 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.006e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 18 Total H = 1.070734e+02 Total O = 5.359762e+01 @@ -387,14 +387,14 @@ 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) 1.327e-38 - H2 6.634e-39 6.698e-39 -38.178 -38.174 0.004 -O(0) 1.671e-15 - O2 8.357e-16 8.438e-16 -15.078 -15.074 0.004 +H(0) 1.324e-38 + H2 6.618e-39 6.682e-39 -38.179 -38.175 0.004 +O(0) 1.679e-15 + O2 8.396e-16 8.478e-16 -15.076 -15.072 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.070 -116.155 -0.085 - H2S 0.000e+00 0.000e+00 -116.282 -116.278 0.004 - S-2 0.000e+00 0.000e+00 -121.644 -121.958 -0.314 + HS- 0.000e+00 0.000e+00 -116.074 -116.159 -0.085 + H2S 0.000e+00 0.000e+00 -116.286 -116.282 0.004 + S-2 0.000e+00 0.000e+00 -121.649 -121.962 -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 @@ -407,7 +407,7 @@ 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 -38.17 -3.16 H2 + H2(g) -35.01 -38.18 -3.16 H2 H2O(g) -1.43 -0.00 1.43 H2O H2S(g) -115.25 -116.28 -1.03 H2S O2(g) -12.16 -15.07 -2.91 O2 @@ -466,14 +466,14 @@ Ca 1.584e-02 CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 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) 1.900e-38 - H2 9.502e-39 9.594e-39 -38.022 -38.018 0.004 -O(0) 1.684e-15 - O2 8.418e-16 8.500e-16 -15.075 -15.071 0.004 +H(0) 1.902e-38 + H2 9.512e-39 9.604e-39 -38.022 -38.018 0.004 +O(0) 1.680e-15 + O2 8.400e-16 8.482e-16 -15.076 -15.072 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.561 -115.646 -0.085 - H2S 0.000e+00 0.000e+00 -115.772 -115.768 0.004 - S-2 0.000e+00 0.000e+00 -121.118 -121.433 -0.314 + HS- 0.000e+00 0.000e+00 -115.559 -115.644 -0.085 + H2S 0.000e+00 0.000e+00 -115.770 -115.766 0.004 + S-2 0.000e+00 0.000e+00 -121.117 -121.431 -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 @@ -488,7 +488,7 @@ S(6) 1.584e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.85 -38.02 -3.17 H2 H2O(g) -1.41 -0.00 1.41 H2O - H2S(g) -114.73 -115.77 -1.04 H2S + H2S(g) -114.72 -115.77 -1.04 H2S O2(g) -12.15 -15.07 -2.92 O2 Sulfur -85.71 -80.92 4.79 S @@ -504,7 +504,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.20 -4.58 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 -----------------------------Solution composition------------------------------ @@ -516,7 +516,7 @@ 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 = 10.353 Adjusted to redox equilibrium + pe = 10.344 Adjusted to redox equilibrium Specific Conductance (uS/cm, 30 oC) = 2413 Density (g/cm3) = 0.99782 Activity of water = 1.000 @@ -545,14 +545,14 @@ 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) 2.621e-38 - H2 1.311e-38 1.323e-38 -37.883 -37.878 0.004 -O(0) 1.820e-15 - O2 9.100e-16 9.188e-16 -15.041 -15.037 0.004 +H(0) 2.735e-38 + H2 1.368e-38 1.381e-38 -37.864 -37.860 0.004 +O(0) 1.672e-15 + O2 8.359e-16 8.440e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.116 -115.201 -0.085 - H2S 0.000e+00 0.000e+00 -115.326 -115.322 0.004 - S-2 0.000e+00 0.000e+00 -120.657 -120.972 -0.315 + HS- 0.000e+00 0.000e+00 -115.042 -115.127 -0.085 + H2S 0.000e+00 0.000e+00 -115.252 -115.248 0.004 + S-2 0.000e+00 0.000e+00 -120.584 -120.898 -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 @@ -564,12 +564,12 @@ S(6) 1.588e-02 Phase SI log IAP log KT Anhydrite -0.20 -4.58 -4.39 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.71 -37.88 -3.17 H2 + 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) -114.27 -115.32 -1.05 H2S - O2(g) -12.11 -15.04 -2.93 O2 - Sulfur -85.38 -80.61 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. @@ -605,9 +605,9 @@ Gypsum -0.00 -4.58 -4.58 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) = 31.000 - Electrical balance (eq) = -9.833e-11 + Electrical balance (eq) = -1.023e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 18 Total H = 1.070739e+02 Total O = 5.359836e+01 @@ -624,14 +624,14 @@ 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) 3.896e-38 - H2 1.948e-38 1.967e-38 -37.710 -37.706 0.004 -O(0) 1.687e-15 - O2 8.433e-16 8.515e-16 -15.074 -15.070 0.004 +H(0) 3.901e-38 + H2 1.950e-38 1.969e-38 -37.710 -37.706 0.004 +O(0) 1.682e-15 + O2 8.412e-16 8.494e-16 -15.075 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.541 -114.626 -0.085 - H2S 0.000e+00 0.000e+00 -114.750 -114.746 0.004 - S-2 0.000e+00 0.000e+00 -120.066 -120.381 -0.315 + HS- 0.000e+00 0.000e+00 -114.539 -114.624 -0.085 + H2S 0.000e+00 0.000e+00 -114.748 -114.744 0.004 + S-2 0.000e+00 0.000e+00 -120.064 -120.379 -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 @@ -646,7 +646,7 @@ 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 -80.21 4.74 S @@ -703,14 +703,14 @@ 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) 5.597e-38 - H2 2.798e-38 2.826e-38 -37.553 -37.549 0.004 -O(0) 1.665e-15 - O2 8.326e-16 8.407e-16 -15.080 -15.075 0.004 +H(0) 5.585e-38 + H2 2.792e-38 2.819e-38 -37.554 -37.550 0.004 +O(0) 1.673e-15 + O2 8.363e-16 8.444e-16 -15.078 -15.073 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.024 -114.109 -0.085 - H2S 0.000e+00 0.000e+00 -114.232 -114.228 0.004 - S-2 0.000e+00 0.000e+00 -119.533 -119.849 -0.316 + HS- 0.000e+00 0.000e+00 -114.028 -114.113 -0.085 + H2S 0.000e+00 0.000e+00 -114.236 -114.232 0.004 + S-2 0.000e+00 0.000e+00 -119.537 -119.853 -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 @@ -725,8 +725,8 @@ S(6) 1.596e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.37 -37.55 -3.18 H2 H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -113.15 -114.23 -1.07 H2S - O2(g) -12.14 -15.08 -2.94 O2 + H2S(g) -113.16 -114.23 -1.07 H2S + O2(g) -12.13 -15.07 -2.94 O2 Sulfur -84.58 -79.86 4.72 S Reaction step 9. @@ -741,7 +741,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.18 -4.59 -4.40 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -753,7 +753,7 @@ 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 = 10.150 Adjusted to redox equilibrium + pe = 10.145 Adjusted to redox equilibrium Specific Conductance (uS/cm, 33 oC) = 2566 Density (g/cm3) = 0.99689 Activity of water = 1.000 @@ -763,9 +763,9 @@ 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) = -1.027e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 25 Total H = 1.070741e+02 Total O = 5.359877e+01 @@ -782,14 +782,14 @@ 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) 7.738e-38 - H2 3.869e-38 3.906e-38 -37.412 -37.408 0.004 -O(0) 1.767e-15 - O2 8.835e-16 8.920e-16 -15.054 -15.050 0.004 +H(0) 7.922e-38 + H2 3.961e-38 4.000e-38 -37.402 -37.398 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 -113.573 -113.659 -0.086 - H2S 0.000e+00 0.000e+00 -113.780 -113.776 0.004 - S-2 0.000e+00 0.000e+00 -119.067 -119.383 -0.316 + HS- 0.000e+00 0.000e+00 -113.532 -113.618 -0.086 + H2S 0.000e+00 0.000e+00 -113.739 -113.735 0.004 + S-2 0.000e+00 0.000e+00 -119.026 -119.342 -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 @@ -801,12 +801,12 @@ S(6) 1.599e-02 Phase SI log IAP log KT Anhydrite -0.18 -4.59 -4.40 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.22 -37.41 -3.18 H2 + 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) -112.69 -113.78 -1.08 H2S - O2(g) -12.10 -15.05 -2.95 O2 - Sulfur -84.25 -79.55 4.70 S + H2S(g) -112.65 -113.73 -1.08 H2S + O2(g) -12.12 -15.07 -2.95 O2 + Sulfur -84.22 -79.52 4.70 S Reaction step 10. @@ -832,7 +832,7 @@ 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 = 10.080 Adjusted to redox equilibrium + pe = 10.079 Adjusted to redox equilibrium Specific Conductance (uS/cm, 34 oC) = 2617 Density (g/cm3) = 0.99656 Activity of water = 1.000 @@ -842,9 +842,9 @@ Gypsum -0.00 -4.59 -4.59 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) = 34.000 - Electrical balance (eq) = -1.005e-10 + Electrical balance (eq) = -1.038e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 20 Total H = 1.070743e+02 Total O = 5.359895e+01 @@ -861,14 +861,14 @@ 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) 1.120e-37 - H2 5.600e-38 5.654e-38 -37.252 -37.248 0.004 -O(0) 1.703e-15 - O2 8.513e-16 8.595e-16 -15.070 -15.066 0.004 +H(0) 1.129e-37 + H2 5.645e-38 5.700e-38 -37.248 -37.244 0.004 +O(0) 1.675e-15 + O2 8.377e-16 8.458e-16 -15.077 -15.073 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.042 -113.128 -0.086 - H2S 0.000e+00 0.000e+00 -113.248 -113.243 0.004 - S-2 0.000e+00 0.000e+00 -118.520 -118.836 -0.317 + HS- 0.000e+00 0.000e+00 -113.028 -113.114 -0.086 + H2S 0.000e+00 0.000e+00 -113.234 -113.230 0.004 + S-2 0.000e+00 0.000e+00 -118.506 -118.823 -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 @@ -881,11 +881,11 @@ 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 -37.25 -3.19 H2 + H2(g) -34.06 -37.24 -3.19 H2 H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.15 -113.24 -1.10 H2S - O2(g) -12.11 -15.07 -2.95 O2 - Sulfur -83.86 -79.18 4.68 S + H2S(g) -112.13 -113.23 -1.10 H2S + O2(g) -12.12 -15.07 -2.95 O2 + Sulfur -83.85 -79.17 4.68 S Reaction step 11. @@ -911,7 +911,7 @@ 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 = 10.013 Adjusted to redox equilibrium + pe = 10.014 Adjusted to redox equilibrium Specific Conductance (uS/cm, 35 oC) = 2668 Density (g/cm3) = 0.99622 Activity of water = 1.000 @@ -921,9 +921,9 @@ Gypsum 0.00 -4.59 -4.59 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) = 35.000 - Electrical balance (eq) = -1.043e-10 + Electrical balance (eq) = -1.016e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 16 Total H = 1.070744e+02 Total O = 5.359911e+01 @@ -940,14 +940,14 @@ 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) 1.602e-37 - H2 8.008e-38 8.086e-38 -37.096 -37.092 0.004 -O(0) 1.673e-15 - O2 8.366e-16 8.447e-16 -15.077 -15.073 0.004 +H(0) 1.598e-37 + H2 7.988e-38 8.066e-38 -37.098 -37.093 0.004 +O(0) 1.682e-15 + O2 8.408e-16 8.489e-16 -15.075 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.532 -112.618 -0.086 - H2S 0.000e+00 0.000e+00 -112.736 -112.731 0.004 - S-2 0.000e+00 0.000e+00 -117.993 -118.311 -0.317 + HS- 0.000e+00 0.000e+00 -112.536 -112.622 -0.086 + H2S 0.000e+00 0.000e+00 -112.740 -112.736 0.004 + S-2 0.000e+00 0.000e+00 -117.997 -118.315 -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 @@ -962,8 +962,8 @@ S(6) 1.605e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.90 -37.09 -3.19 H2 H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -111.63 -112.73 -1.11 H2S - O2(g) -12.12 -15.07 -2.96 O2 + H2S(g) -111.63 -112.74 -1.11 H2S + O2(g) -12.11 -15.07 -2.96 O2 Sulfur -83.49 -78.83 4.66 S Reaction step 12. @@ -978,7 +978,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -990,7 +990,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.925 Charge balance - pe = 9.946 Adjusted to redox equilibrium + pe = 9.995 Adjusted to redox equilibrium Specific Conductance (uS/cm, 36 oC) = 2719 Density (g/cm3) = 0.99588 Activity of water = 1.000 @@ -1000,9 +1000,9 @@ 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) = 36.000 - Electrical balance (eq) = 1.131e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -1.082e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.070745e+02 Total O = 5.359925e+01 @@ -1019,14 +1019,14 @@ 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) 2.288e-37 - H2 1.144e-37 1.155e-37 -36.942 -36.937 0.004 -O(0) 1.640e-15 - O2 8.199e-16 8.279e-16 -15.086 -15.082 0.004 +H(0) 1.826e-37 + H2 9.130e-38 9.219e-38 -37.040 -37.035 0.004 +O(0) 2.575e-15 + O2 1.287e-15 1.300e-15 -14.890 -14.886 0.004 S(-2) 0.000e+00 - 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 -117.468 -117.786 -0.318 + HS- 0.000e+00 0.000e+00 -112.414 -112.500 -0.086 + H2S 0.000e+00 0.000e+00 -112.616 -112.612 0.004 + S-2 0.000e+00 0.000e+00 -117.860 -118.177 -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 @@ -1038,12 +1038,12 @@ S(6) 1.608e-02 Phase SI log IAP log KT Anhydrite -0.17 -4.59 -4.42 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.74 -36.94 -3.20 H2 + Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.84 -37.04 -3.20 H2 H2O(g) -1.24 -0.00 1.24 H2O - H2S(g) -111.10 -112.22 -1.12 H2S - O2(g) -12.12 -15.08 -2.96 O2 - Sulfur -83.11 -78.48 4.63 S + H2S(g) -111.50 -112.61 -1.12 H2S + O2(g) -11.92 -14.89 -2.96 O2 + Sulfur -83.41 -78.77 4.63 S Reaction step 13. @@ -1069,7 +1069,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.913 Charge balance - pe = 9.885 Adjusted to redox equilibrium + pe = 9.882 Adjusted to redox equilibrium Specific Conductance (uS/cm, 37 oC) = 2769 Density (g/cm3) = 0.99552 Activity of water = 1.000 @@ -1079,9 +1079,9 @@ 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) = 37.000 - Electrical balance (eq) = -1.047e-10 + Electrical balance (eq) = -1.048e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 19 Total H = 1.070745e+02 Total O = 5.359938e+01 @@ -1098,14 +1098,14 @@ 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) 3.171e-37 - H2 1.585e-37 1.601e-37 -36.800 -36.796 0.004 -O(0) 1.701e-15 - O2 8.504e-16 8.586e-16 -15.070 -15.066 0.004 +H(0) 3.209e-37 + H2 1.604e-37 1.620e-37 -36.795 -36.791 0.004 +O(0) 1.661e-15 + O2 8.304e-16 8.384e-16 -15.081 -15.077 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.565 -111.651 -0.086 - H2S 0.000e+00 0.000e+00 -111.766 -111.761 0.004 - S-2 0.000e+00 0.000e+00 -116.995 -117.313 -0.318 + HS- 0.000e+00 0.000e+00 -111.544 -111.630 -0.086 + H2S 0.000e+00 0.000e+00 -111.745 -111.741 0.004 + S-2 0.000e+00 0.000e+00 -116.974 -117.292 -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 @@ -1118,11 +1118,11 @@ S(6) 1.610e-02 Anhydrite -0.16 -4.59 -4.43 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.60 -36.80 -3.20 H2 + H2(g) -33.59 -36.79 -3.20 H2 H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -110.63 -111.76 -1.13 H2S - O2(g) -12.10 -15.07 -2.97 O2 - Sulfur -82.78 -78.17 4.61 S + H2S(g) -110.61 -111.74 -1.13 H2S + O2(g) -12.11 -15.08 -2.97 O2 + Sulfur -82.76 -78.15 4.61 S Reaction step 14. @@ -1148,7 +1148,7 @@ 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 = 9.817 Adjusted to redox equilibrium + pe = 9.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 38 oC) = 2820 Density (g/cm3) = 0.99516 Activity of water = 1.000 @@ -1158,9 +1158,9 @@ 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) = -1.082e-10 + Electrical balance (eq) = -1.063e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 17 Total H = 1.070746e+02 Total O = 5.359949e+01 @@ -1177,14 +1177,14 @@ 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) 4.542e-37 - H2 2.271e-37 2.293e-37 -36.644 -36.640 0.004 -O(0) 1.644e-15 - O2 8.219e-16 8.298e-16 -15.085 -15.081 0.004 +H(0) 4.511e-37 + H2 2.256e-37 2.278e-37 -36.647 -36.643 0.004 +O(0) 1.666e-15 + O2 8.330e-16 8.410e-16 -15.079 -15.075 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.050 -111.136 -0.086 - H2S 0.000e+00 0.000e+00 -111.249 -111.245 0.004 - S-2 0.000e+00 0.000e+00 -116.464 -116.783 -0.319 + HS- 0.000e+00 0.000e+00 -111.061 -111.148 -0.086 + H2S 0.000e+00 0.000e+00 -111.260 -111.256 0.004 + S-2 0.000e+00 0.000e+00 -116.475 -116.794 -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 @@ -1199,9 +1199,9 @@ S(6) 1.612e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.44 -36.64 -3.20 H2 H2O(g) -1.19 -0.00 1.19 H2O - H2S(g) -110.11 -111.24 -1.14 H2S - O2(g) -12.11 -15.08 -2.97 O2 - Sulfur -82.40 -77.81 4.59 S + H2S(g) -110.12 -111.26 -1.14 H2S + O2(g) -12.10 -15.08 -2.97 O2 + Sulfur -82.41 -77.82 4.59 S Reaction step 15. @@ -1256,10 +1256,10 @@ 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) 6.331e-37 +H(0) 6.332e-37 H2 3.166e-37 3.196e-37 -36.500 -36.495 0.004 O(0) 1.670e-15 - O2 8.349e-16 8.430e-16 -15.078 -15.074 0.004 + O2 8.348e-16 8.429e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -110.581 -110.667 -0.086 H2S 0.000e+00 0.000e+00 -110.778 -110.774 0.004 @@ -1306,7 +1306,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.877 Charge balance - pe = 9.692 Adjusted to redox equilibrium + pe = 9.693 Adjusted to redox equilibrium Specific Conductance (uS/cm, 40 oC) = 2921 Density (g/cm3) = 0.99441 Activity of water = 1.000 @@ -1335,14 +1335,14 @@ 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) 8.859e-37 - H2 4.430e-37 4.472e-37 -36.354 -36.349 0.004 -O(0) 1.676e-15 - O2 8.382e-16 8.463e-16 -15.077 -15.072 0.004 +H(0) 8.806e-37 + H2 4.403e-37 4.445e-37 -36.356 -36.352 0.004 +O(0) 1.697e-15 + O2 8.484e-16 8.566e-16 -15.071 -15.067 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.105 -110.192 -0.086 - H2S 0.000e+00 0.000e+00 -110.301 -110.296 0.004 - S-2 0.000e+00 0.000e+00 -115.488 -115.808 -0.320 + HS- 0.000e+00 0.000e+00 -110.116 -110.202 -0.086 + H2S 0.000e+00 0.000e+00 -110.311 -110.307 0.004 + S-2 0.000e+00 0.000e+00 -115.498 -115.818 -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 @@ -1357,9 +1357,9 @@ S(6) 1.614e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.14 -36.35 -3.21 H2 H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -109.14 -110.30 -1.16 H2S - O2(g) -12.09 -15.07 -2.98 O2 - Sulfur -81.71 -77.16 4.55 S + H2S(g) -109.15 -110.31 -1.16 H2S + O2(g) -12.08 -15.07 -2.98 O2 + Sulfur -81.72 -77.17 4.55 S Reaction step 17. @@ -1385,7 +1385,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.866 Charge balance - pe = 9.630 Adjusted to redox equilibrium + pe = 9.629 Adjusted to redox equilibrium Specific Conductance (uS/cm, 41 oC) = 2971 Density (g/cm3) = 0.99403 Activity of water = 1.000 @@ -1395,9 +1395,9 @@ Gypsum -0.00 -4.60 -4.60 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) = 41.000 - Electrical balance (eq) = -1.043e-10 + Electrical balance (eq) = -1.064e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 26 Total H = 1.070748e+02 Total O = 5.359970e+01 @@ -1414,14 +1414,14 @@ 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) 1.229e-36 - H2 6.147e-37 6.206e-37 -36.211 -36.207 0.004 -O(0) 1.704e-15 - O2 8.518e-16 8.600e-16 -15.070 -15.065 0.004 +H(0) 1.232e-36 + H2 6.162e-37 6.222e-37 -36.210 -36.206 0.004 +O(0) 1.695e-15 + O2 8.477e-16 8.559e-16 -15.072 -15.068 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.643 -109.730 -0.087 - H2S 0.000e+00 0.000e+00 -109.837 -109.832 0.004 - S-2 0.000e+00 0.000e+00 -115.010 -115.330 -0.320 + HS- 0.000e+00 0.000e+00 -109.639 -109.726 -0.087 + H2S 0.000e+00 0.000e+00 -109.832 -109.828 0.004 + S-2 0.000e+00 0.000e+00 -115.006 -115.326 -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 @@ -1452,7 +1452,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1474,9 +1474,9 @@ Gypsum -0.00 -4.60 -4.60 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) = 42.000 - Electrical balance (eq) = -1.049e-10 + Electrical balance (eq) = -1.067e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 18 Total H = 1.070748e+02 Total O = 5.359974e+01 @@ -1512,7 +1512,7 @@ S(6) 1.616e-02 Phase SI log IAP log KT Anhydrite -0.13 -4.60 -4.47 CaSO4 - Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O + 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 -109.35 -1.18 H2S @@ -1543,7 +1543,7 @@ 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 = 9.504 Adjusted to redox equilibrium + pe = 9.503 Adjusted to redox equilibrium Specific Conductance (uS/cm, 43 oC) = 3071 Density (g/cm3) = 0.99324 Activity of water = 1.000 @@ -1553,9 +1553,9 @@ Gypsum -0.00 -4.60 -4.60 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) = 43.000 - Electrical balance (eq) = -1.072e-10 + Electrical balance (eq) = -1.056e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 15 Total H = 1.070748e+02 Total O = 5.359977e+01 @@ -1572,14 +1572,14 @@ 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) 2.399e-36 - H2 1.199e-36 1.211e-36 -35.921 -35.917 0.004 -O(0) 1.693e-15 - O2 8.464e-16 8.545e-16 -15.072 -15.068 0.004 +H(0) 2.410e-36 + H2 1.205e-36 1.217e-36 -35.919 -35.915 0.004 +O(0) 1.677e-15 + O2 8.383e-16 8.463e-16 -15.077 -15.072 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.695 -108.782 -0.087 - H2S 0.000e+00 0.000e+00 -108.884 -108.880 0.004 - S-2 0.000e+00 0.000e+00 -114.031 -114.352 -0.321 + HS- 0.000e+00 0.000e+00 -108.687 -108.774 -0.087 + H2S 0.000e+00 0.000e+00 -108.876 -108.872 0.004 + S-2 0.000e+00 0.000e+00 -114.023 -114.344 -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 @@ -1592,11 +1592,11 @@ S(6) 1.616e-02 Anhydrite -0.12 -4.60 -4.48 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.69 -35.92 -3.22 H2 + H2(g) -32.69 -35.91 -3.22 H2 H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -107.69 -108.88 -1.19 H2S + H2S(g) -107.68 -108.87 -1.19 H2S O2(g) -12.07 -15.07 -3.00 O2 - Sulfur -80.67 -76.19 4.49 S + Sulfur -80.67 -76.18 4.49 S Reaction step 20. @@ -1622,7 +1622,7 @@ 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 = 9.441 Adjusted to redox equilibrium + pe = 9.442 Adjusted to redox equilibrium Specific Conductance (uS/cm, 44 oC) = 3120 Density (g/cm3) = 0.99283 Activity of water = 1.000 @@ -1651,14 +1651,14 @@ 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) 3.335e-36 - H2 1.667e-36 1.683e-36 -35.778 -35.774 0.004 -O(0) 1.693e-15 - O2 8.463e-16 8.544e-16 -15.072 -15.068 0.004 +H(0) 3.322e-36 + H2 1.661e-36 1.677e-36 -35.780 -35.775 0.004 +O(0) 1.705e-15 + O2 8.527e-16 8.609e-16 -15.069 -15.065 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.228 -108.315 -0.087 - H2S 0.000e+00 0.000e+00 -108.415 -108.411 0.004 - S-2 0.000e+00 0.000e+00 -113.549 -113.870 -0.321 + HS- 0.000e+00 0.000e+00 -108.235 -108.322 -0.087 + H2S 0.000e+00 0.000e+00 -108.422 -108.418 0.004 + S-2 0.000e+00 0.000e+00 -113.555 -113.877 -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 @@ -1671,11 +1671,11 @@ S(6) 1.617e-02 Anhydrite -0.11 -4.61 -4.49 CaSO4 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.55 -35.77 -3.23 H2 + H2(g) -32.55 -35.78 -3.23 H2 H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.21 -108.41 -1.20 H2S + H2S(g) -107.22 -108.42 -1.20 H2S O2(g) -12.06 -15.07 -3.00 O2 - Sulfur -80.33 -75.86 4.46 S + Sulfur -80.33 -75.87 4.46 S Reaction step 21. @@ -1701,7 +1701,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.821 Charge balance - pe = 9.379 Adjusted to redox equilibrium + pe = 9.378 Adjusted to redox equilibrium Specific Conductance (uS/cm, 45 oC) = 3170 Density (g/cm3) = 0.99242 Activity of water = 1.000 @@ -1730,14 +1730,14 @@ 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) 4.645e-36 - H2 2.322e-36 2.345e-36 -35.634 -35.630 0.004 -O(0) 1.679e-15 - O2 8.396e-16 8.477e-16 -15.076 -15.072 0.004 +H(0) 4.654e-36 + H2 2.327e-36 2.349e-36 -35.633 -35.629 0.004 +O(0) 1.672e-15 + O2 8.362e-16 8.442e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.758 -107.845 -0.087 - H2S 0.000e+00 0.000e+00 -107.943 -107.939 0.004 - S-2 0.000e+00 0.000e+00 -113.063 -113.385 -0.322 + HS- 0.000e+00 0.000e+00 -107.754 -107.842 -0.087 + H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 + S-2 0.000e+00 0.000e+00 -113.059 -113.381 -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 @@ -1752,7 +1752,7 @@ 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) -106.73 -107.93 -1.21 H2S O2(g) -12.06 -15.07 -3.01 O2 Sulfur -79.98 -75.54 4.44 S @@ -1809,14 +1809,14 @@ Ca 1.616e-02 CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 CaHSO4+ 8.804e-09 7.273e-09 -8.055 -8.138 -0.083 CaOH+ 6.484e-09 5.357e-09 -8.188 -8.271 -0.083 -H(0) 6.449e-36 - H2 3.224e-36 3.255e-36 -35.492 -35.487 0.004 -O(0) 1.670e-15 - O2 8.348e-16 8.428e-16 -15.078 -15.074 0.004 +H(0) 6.452e-36 + H2 3.226e-36 3.257e-36 -35.491 -35.487 0.004 +O(0) 1.668e-15 + O2 8.339e-16 8.419e-16 -15.079 -15.075 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.292 -107.380 -0.087 - H2S 0.000e+00 0.000e+00 -107.475 -107.471 0.004 - S-2 0.000e+00 0.000e+00 -112.582 -112.904 -0.322 + HS- 0.000e+00 0.000e+00 -107.292 -107.379 -0.087 + H2S 0.000e+00 0.000e+00 -107.474 -107.470 0.004 + S-2 0.000e+00 0.000e+00 -112.581 -112.903 -0.322 S(6) 1.616e-02 SO4-2 1.034e-02 4.904e-03 -1.986 -2.309 -0.324 CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 @@ -1859,7 +1859,7 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.799 Charge balance - pe = 9.256 Adjusted to redox equilibrium + pe = 9.255 Adjusted to redox equilibrium Specific Conductance (uS/cm, 47 oC) = 3268 Density (g/cm3) = 0.99157 Activity of water = 1.000 @@ -1888,14 +1888,14 @@ 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) 8.860e-36 - H2 4.430e-36 4.472e-36 -35.354 -35.349 0.004 -O(0) 1.688e-15 - O2 8.442e-16 8.523e-16 -15.074 -15.069 0.004 +H(0) 8.893e-36 + H2 4.446e-36 4.489e-36 -35.352 -35.348 0.004 +O(0) 1.676e-15 + O2 8.380e-16 8.460e-16 -15.077 -15.073 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.845 -106.932 -0.087 - H2S 0.000e+00 0.000e+00 -107.025 -107.020 0.004 - S-2 0.000e+00 0.000e+00 -112.119 -112.441 -0.323 + HS- 0.000e+00 0.000e+00 -106.838 -106.926 -0.087 + H2S 0.000e+00 0.000e+00 -107.018 -107.014 0.004 + S-2 0.000e+00 0.000e+00 -112.112 -112.435 -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 @@ -1910,9 +1910,9 @@ 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 -107.02 -1.23 H2S - O2(g) -12.05 -15.07 -3.02 O2 - Sulfur -79.31 -74.91 4.40 S + H2S(g) -105.79 -107.01 -1.23 H2S + O2(g) -12.06 -15.07 -3.02 O2 + Sulfur -79.31 -74.90 4.40 S Reaction step 24. @@ -1968,11 +1968,11 @@ Ca 1.614e-02 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) 1.228e-35 - H2 6.138e-36 6.197e-36 -35.212 -35.208 0.004 -O(0) 1.672e-15 - O2 8.360e-16 8.440e-16 -15.078 -15.074 0.004 + H2 6.140e-36 6.198e-36 -35.212 -35.208 0.004 +O(0) 1.671e-15 + O2 8.357e-16 8.437e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.382 -106.469 -0.087 + HS- 0.000e+00 0.000e+00 -106.381 -106.469 -0.087 H2S 0.000e+00 0.000e+00 -106.559 -106.555 0.004 S-2 0.000e+00 0.000e+00 -111.640 -111.963 -0.323 S(6) 1.614e-02 @@ -2017,7 +2017,7 @@ 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 Specific Conductance (uS/cm, 49 oC) = 3364 Density (g/cm3) = 0.99070 Activity of water = 1.000 @@ -2046,14 +2046,14 @@ 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) 1.691e-35 - H2 8.455e-36 8.536e-36 -35.073 -35.069 0.004 -O(0) 1.669e-15 - O2 8.344e-16 8.424e-16 -15.079 -15.074 0.004 +H(0) 1.671e-35 + H2 8.354e-36 8.433e-36 -35.078 -35.074 0.004 +O(0) 1.710e-15 + O2 8.549e-16 8.630e-16 -15.068 -15.064 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.928 -106.016 -0.087 - H2S 0.000e+00 0.000e+00 -106.103 -106.099 0.004 - S-2 0.000e+00 0.000e+00 -111.171 -111.495 -0.323 + HS- 0.000e+00 0.000e+00 -105.949 -106.037 -0.087 + H2S 0.000e+00 0.000e+00 -106.124 -106.120 0.004 + S-2 0.000e+00 0.000e+00 -111.192 -111.516 -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 @@ -2066,11 +2066,11 @@ 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) -104.87 -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. @@ -2084,7 +2084,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2125,14 +2125,14 @@ 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) 2.343e-35 - H2 1.171e-35 1.182e-35 -34.931 -34.927 0.004 -O(0) 1.640e-15 - O2 8.201e-16 8.279e-16 -15.086 -15.082 0.004 +H(0) 2.337e-35 + H2 1.168e-35 1.180e-35 -34.932 -34.928 0.004 +O(0) 1.648e-15 + O2 8.242e-16 8.320e-16 -15.084 -15.080 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.465 -105.552 -0.088 - H2S 0.000e+00 0.000e+00 -105.637 -105.633 0.004 - S-2 0.000e+00 0.000e+00 -110.692 -111.016 -0.324 + HS- 0.000e+00 0.000e+00 -105.469 -105.557 -0.088 + H2S 0.000e+00 0.000e+00 -105.641 -105.637 0.004 + S-2 0.000e+00 0.000e+00 -110.697 -111.020 -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 @@ -2144,10 +2144,10 @@ S(6) 1.611e-02 Phase SI log IAP log KT Anhydrite -0.07 -4.62 -4.55 CaSO4 - Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.68 -34.93 -3.25 H2 H2O(g) -0.91 -0.00 0.91 H2O - H2S(g) -104.38 -105.63 -1.26 H2S + H2S(g) -104.38 -105.64 -1.26 H2S O2(g) -12.05 -15.08 -3.03 O2 Sulfur -78.30 -73.96 4.34 S @@ -2163,7 +2163,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.06 -4.62 -4.56 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2175,7 +2175,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.758 Charge balance - pe = 9.013 Adjusted to redox equilibrium + pe = 9.059 Adjusted to redox equilibrium Specific Conductance (uS/cm, 51 oC) = 3459 Density (g/cm3) = 0.98980 Activity of water = 1.000 @@ -2185,7 +2185,7 @@ Gypsum 0.00 -4.62 -4.62 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) = 51.000 - Electrical balance (eq) = -1.081e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070745e+02 @@ -2204,14 +2204,14 @@ 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) 3.181e-35 - H2 1.591e-35 1.606e-35 -34.798 -34.794 0.004 -O(0) 1.672e-15 - O2 8.358e-16 8.437e-16 -15.078 -15.074 0.004 +H(0) 2.565e-35 + H2 1.283e-35 1.295e-35 -34.892 -34.888 0.004 +O(0) 2.571e-15 + O2 1.285e-15 1.298e-15 -14.891 -14.887 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.035 -105.123 -0.088 - H2S 0.000e+00 0.000e+00 -105.205 -105.201 0.004 - S-2 0.000e+00 0.000e+00 -110.248 -110.572 -0.324 + HS- 0.000e+00 0.000e+00 -105.409 -105.497 -0.088 + H2S 0.000e+00 0.000e+00 -105.579 -105.575 0.004 + S-2 0.000e+00 0.000e+00 -110.622 -110.945 -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 @@ -2223,12 +2223,12 @@ S(6) 1.609e-02 Phase SI log IAP log KT Anhydrite -0.06 -4.62 -4.56 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.54 -34.79 -3.25 H2 + Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -31.63 -34.89 -3.25 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -103.94 -105.20 -1.27 H2S - O2(g) -12.04 -15.07 -3.03 O2 - Sulfur -77.98 -73.66 4.32 S + H2S(g) -104.31 -105.57 -1.27 H2S + O2(g) -11.85 -14.89 -3.03 O2 + Sulfur -78.26 -73.94 4.32 S Reaction step 28. @@ -2242,7 +2242,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.05 -4.63 -4.58 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2254,7 +2254,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.748 Charge balance - pe = 8.954 Adjusted to redox equilibrium + pe = 8.957 Adjusted to redox equilibrium Specific Conductance (uS/cm, 52 oC) = 3506 Density (g/cm3) = 0.98935 Activity of water = 1.000 @@ -2266,7 +2266,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 Temperature (deg C) = 52.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 18 Total H = 1.070744e+02 Total O = 5.359924e+01 @@ -2283,14 +2283,14 @@ 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) 4.326e-35 - H2 2.163e-35 2.183e-35 -34.665 -34.661 0.004 -O(0) 1.692e-15 - O2 8.458e-16 8.538e-16 -15.073 -15.069 0.004 +H(0) 4.265e-35 + H2 2.133e-35 2.153e-35 -34.671 -34.667 0.004 +O(0) 1.740e-15 + O2 8.701e-16 8.783e-16 -15.060 -15.056 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.603 -104.690 -0.088 - H2S 0.000e+00 0.000e+00 -104.770 -104.766 0.004 - S-2 0.000e+00 0.000e+00 -109.800 -110.124 -0.324 + HS- 0.000e+00 0.000e+00 -104.627 -104.715 -0.088 + H2S 0.000e+00 0.000e+00 -104.794 -104.790 0.004 + S-2 0.000e+00 0.000e+00 -109.824 -110.149 -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 @@ -2302,12 +2302,12 @@ S(6) 1.607e-02 Phase SI log IAP log KT Anhydrite -0.05 -4.63 -4.58 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.40 -34.66 -3.26 H2 + Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.41 -34.67 -3.26 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -103.49 -104.77 -1.28 H2S - O2(g) -12.03 -15.07 -3.04 O2 - Sulfur -77.67 -73.36 4.30 S + H2S(g) -103.52 -104.79 -1.28 H2S + O2(g) -12.02 -15.06 -3.04 O2 + Sulfur -77.68 -73.38 4.30 S Reaction step 29. @@ -2321,7 +2321,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.04 -4.63 -4.59 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 +Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2333,7 +2333,7 @@ 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 = 8.891 Adjusted to redox equilibrium + pe = 8.893 Adjusted to redox equilibrium Specific Conductance (uS/cm, 53 oC) = 3553 Density (g/cm3) = 0.98888 Activity of water = 1.000 @@ -2345,7 +2345,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Temperature (deg C) = 53.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 19 Total H = 1.070744e+02 Total O = 5.359910e+01 @@ -2362,14 +2362,14 @@ 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) 5.992e-35 - H2 2.996e-35 3.024e-35 -34.523 -34.519 0.004 -O(0) 1.644e-15 - O2 8.219e-16 8.296e-16 -15.085 -15.081 0.004 +H(0) 5.956e-35 + H2 2.978e-35 3.006e-35 -34.526 -34.522 0.004 +O(0) 1.664e-15 + O2 8.320e-16 8.398e-16 -15.080 -15.076 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.138 -104.226 -0.088 - H2S 0.000e+00 0.000e+00 -104.302 -104.298 0.004 - S-2 0.000e+00 0.000e+00 -109.320 -109.644 -0.325 + HS- 0.000e+00 0.000e+00 -104.148 -104.236 -0.088 + H2S 0.000e+00 0.000e+00 -104.313 -104.309 0.004 + S-2 0.000e+00 0.000e+00 -109.330 -109.655 -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 @@ -2381,12 +2381,12 @@ S(6) 1.605e-02 Phase SI log IAP log KT Anhydrite -0.04 -4.63 -4.59 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.26 -34.52 -3.26 H2 H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -103.01 -104.30 -1.28 H2S - O2(g) -12.04 -15.08 -3.04 O2 - Sulfur -77.32 -73.04 4.28 S + H2S(g) -103.02 -104.31 -1.28 H2S + O2(g) -12.03 -15.08 -3.04 O2 + Sulfur -77.33 -73.05 4.28 S Reaction step 30. @@ -2400,7 +2400,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 +Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2412,7 +2412,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.728 Charge balance - pe = 8.835 Adjusted to redox equilibrium + pe = 8.834 Adjusted to redox equilibrium Specific Conductance (uS/cm, 54 oC) = 3599 Density (g/cm3) = 0.98842 Activity of water = 1.000 @@ -2441,14 +2441,14 @@ Ca 1.602e-02 CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084 CaOH+ 5.242e-09 4.323e-09 -8.280 -8.364 -0.084 -H(0) 8.065e-35 - H2 4.032e-35 4.070e-35 -34.394 -34.390 0.004 -O(0) 1.686e-15 - O2 8.428e-16 8.507e-16 -15.074 -15.070 0.004 +H(0) 8.106e-35 + H2 4.053e-35 4.091e-35 -34.392 -34.388 0.004 +O(0) 1.668e-15 + O2 8.341e-16 8.420e-16 -15.079 -15.075 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.722 -103.810 -0.088 - H2S 0.000e+00 0.000e+00 -103.884 -103.880 0.004 - S-2 0.000e+00 0.000e+00 -108.889 -109.214 -0.325 + HS- 0.000e+00 0.000e+00 -103.713 -103.801 -0.088 + H2S 0.000e+00 0.000e+00 -103.875 -103.871 0.004 + S-2 0.000e+00 0.000e+00 -108.880 -109.205 -0.325 S(6) 1.602e-02 SO4-2 1.013e-02 4.779e-03 -1.994 -2.321 -0.327 CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 @@ -2460,12 +2460,12 @@ S(6) 1.602e-02 Phase SI log IAP log KT Anhydrite -0.03 -4.63 -4.60 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.13 -34.39 -3.26 H2 + Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.12 -34.39 -3.26 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -102.59 -103.88 -1.29 H2S + H2S(g) -102.58 -103.87 -1.29 H2S O2(g) -12.03 -15.07 -3.05 O2 - Sulfur -77.02 -72.75 4.26 S + Sulfur -77.01 -72.75 4.26 S Reaction step 31. @@ -2491,7 +2491,7 @@ 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 = 8.773 Adjusted to redox equilibrium + pe = 8.772 Adjusted to redox equilibrium Specific Conductance (uS/cm, 55 oC) = 3645 Density (g/cm3) = 0.98795 Activity of water = 1.000 @@ -2501,9 +2501,9 @@ 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) = 1.602e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -9.898e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.070741e+02 Total O = 5.359879e+01 @@ -2520,14 +2520,14 @@ 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) 1.111e-34 - H2 5.556e-35 5.608e-35 -34.255 -34.251 0.004 -O(0) 1.643e-15 - O2 8.214e-16 8.291e-16 -15.085 -15.081 0.004 +H(0) 1.114e-34 + H2 5.572e-35 5.624e-35 -34.254 -34.250 0.004 +O(0) 1.634e-15 + O2 8.169e-16 8.245e-16 -15.088 -15.084 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.266 -103.354 -0.088 - H2S 0.000e+00 0.000e+00 -103.424 -103.420 0.004 - S-2 0.000e+00 0.000e+00 -108.417 -108.742 -0.325 + HS- 0.000e+00 0.000e+00 -103.261 -103.349 -0.088 + H2S 0.000e+00 0.000e+00 -103.419 -103.415 0.004 + S-2 0.000e+00 0.000e+00 -108.412 -108.737 -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 @@ -2542,9 +2542,9 @@ S(6) 1.600e-02 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -30.98 -34.25 -3.27 H2 H2O(g) -0.81 -0.00 0.80 H2O - H2S(g) -102.12 -103.42 -1.30 H2S - O2(g) -12.03 -15.08 -3.05 O2 - Sulfur -76.68 -72.44 4.25 S + H2S(g) -102.11 -103.42 -1.30 H2S + O2(g) -12.04 -15.08 -3.05 O2 + Sulfur -76.68 -72.43 4.25 S Reaction step 32. @@ -2599,14 +2599,14 @@ Ca 1.597e-02 CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 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) 1.486e-34 - H2 7.432e-35 7.501e-35 -34.129 -34.125 0.004 -O(0) 1.693e-15 - O2 8.463e-16 8.542e-16 -15.072 -15.068 0.004 +H(0) 1.491e-34 + H2 7.457e-35 7.526e-35 -34.127 -34.123 0.004 +O(0) 1.681e-15 + O2 8.407e-16 8.486e-16 -15.075 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.860 -102.948 -0.088 - H2S 0.000e+00 0.000e+00 -103.016 -103.012 0.004 - S-2 0.000e+00 0.000e+00 -107.996 -108.321 -0.325 + HS- 0.000e+00 0.000e+00 -102.854 -102.942 -0.088 + H2S 0.000e+00 0.000e+00 -103.010 -103.006 0.004 + S-2 0.000e+00 0.000e+00 -107.990 -108.316 -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 @@ -2621,9 +2621,9 @@ S(6) 1.597e-02 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -30.85 -34.12 -3.27 H2 H2O(g) -0.78 -0.00 0.78 H2O - H2S(g) -101.70 -103.01 -1.31 H2S + H2S(g) -101.69 -103.01 -1.31 H2S O2(g) -12.02 -15.07 -3.05 O2 - Sulfur -76.38 -72.16 4.23 S + Sulfur -76.38 -72.15 4.23 S Reaction step 33. @@ -2649,7 +2649,7 @@ Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.700 Charge balance - pe = 8.656 Adjusted to redox equilibrium + pe = 8.657 Adjusted to redox equilibrium Specific Conductance (uS/cm, 57 oC) = 3735 Density (g/cm3) = 0.98699 Activity of water = 1.000 @@ -2661,7 +2661,7 @@ Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Temperature (deg C) = 57.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 19 Total H = 1.070739e+02 Total O = 5.359842e+01 @@ -2678,14 +2678,14 @@ 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) 2.044e-34 - H2 1.022e-34 1.031e-34 -33.991 -33.987 0.004 -O(0) 1.644e-15 - O2 8.221e-16 8.297e-16 -15.085 -15.081 0.004 +H(0) 2.030e-34 + H2 1.015e-34 1.024e-34 -33.994 -33.990 0.004 +O(0) 1.667e-15 + O2 8.337e-16 8.414e-16 -15.079 -15.075 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.406 -102.494 -0.088 - H2S 0.000e+00 0.000e+00 -102.559 -102.555 0.004 - S-2 0.000e+00 0.000e+00 -107.526 -107.852 -0.326 + HS- 0.000e+00 0.000e+00 -102.418 -102.506 -0.088 + H2S 0.000e+00 0.000e+00 -102.571 -102.567 0.004 + S-2 0.000e+00 0.000e+00 -107.539 -107.864 -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 @@ -2700,9 +2700,9 @@ 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) -101.23 -102.55 -1.32 H2S - O2(g) -12.03 -15.08 -3.06 O2 - Sulfur -76.05 -71.84 4.21 S + H2S(g) -101.25 -102.57 -1.32 H2S + O2(g) -12.02 -15.07 -3.06 O2 + Sulfur -76.06 -71.85 4.21 S Reaction step 34. @@ -2715,7 +2715,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.984e+00 9.835e-01 +Anhydrite -0.00 -4.65 -4.65 1.000e+00 1.984e+00 9.835e-01 Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -2757,14 +2757,14 @@ 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) 2.297e-34 - H2 1.148e-34 1.159e-34 -33.940 -33.936 0.004 -O(0) 2.383e-15 - O2 1.191e-15 1.202e-15 -14.924 -14.920 0.004 +H(0) 2.294e-34 + H2 1.147e-34 1.158e-34 -33.940 -33.936 0.004 +O(0) 2.388e-15 + O2 1.194e-15 1.205e-15 -14.923 -14.919 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.302 -102.390 -0.088 - H2S 0.000e+00 0.000e+00 -102.452 -102.448 0.004 - S-2 0.000e+00 0.000e+00 -107.408 -107.733 -0.326 + HS- 0.000e+00 0.000e+00 -102.304 -102.392 -0.088 + H2S 0.000e+00 0.000e+00 -102.454 -102.450 0.004 + S-2 0.000e+00 0.000e+00 -107.410 -107.736 -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 @@ -2775,7 +2775,7 @@ S(6) 1.588e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.65 -4.65 CaSO4 + Anhydrite -0.00 -4.65 -4.65 CaSO4 Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O H2(g) -30.66 -33.94 -3.28 H2 H2O(g) -0.74 -0.00 0.74 H2O @@ -2836,14 +2836,14 @@ 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) 3.874e-34 - H2 1.937e-34 1.954e-34 -33.713 -33.709 0.004 -O(0) 1.528e-15 - O2 7.640e-16 7.709e-16 -15.117 -15.113 0.004 +H(0) 3.880e-34 + H2 1.940e-34 1.957e-34 -33.712 -33.708 0.004 +O(0) 1.523e-15 + O2 7.617e-16 7.686e-16 -15.118 -15.114 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.496 -101.584 -0.088 - H2S 0.000e+00 0.000e+00 -101.641 -101.637 0.004 - S-2 0.000e+00 0.000e+00 -106.589 -106.913 -0.324 + HS- 0.000e+00 0.000e+00 -101.494 -101.581 -0.088 + H2S 0.000e+00 0.000e+00 -101.639 -101.635 0.004 + S-2 0.000e+00 0.000e+00 -106.586 -106.911 -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 @@ -2858,7 +2858,7 @@ S(6) 1.558e-02 Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O H2(g) -30.43 -33.71 -3.28 H2 H2O(g) -0.72 -0.00 0.72 H2O - H2S(g) -100.30 -101.64 -1.34 H2S + H2S(g) -100.29 -101.63 -1.34 H2S O2(g) -12.05 -15.11 -3.06 O2 Sulfur -75.38 -71.21 4.17 S @@ -2915,14 +2915,14 @@ 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) 5.218e-34 - H2 2.609e-34 2.632e-34 -33.584 -33.580 0.004 -O(0) 1.530e-15 - O2 7.652e-16 7.721e-16 -15.116 -15.112 0.004 +H(0) 5.215e-34 + H2 2.607e-34 2.631e-34 -33.584 -33.580 0.004 +O(0) 1.532e-15 + O2 7.662e-16 7.731e-16 -15.116 -15.112 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.081 -101.168 -0.087 - H2S 0.000e+00 0.000e+00 -101.221 -101.217 0.004 - S-2 0.000e+00 0.000e+00 -106.161 -106.484 -0.323 + HS- 0.000e+00 0.000e+00 -101.082 -101.169 -0.087 + H2S 0.000e+00 0.000e+00 -101.222 -101.218 0.004 + S-2 0.000e+00 0.000e+00 -106.162 -106.485 -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 @@ -2994,14 +2994,14 @@ 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) 6.974e-34 - H2 3.487e-34 3.518e-34 -33.458 -33.454 0.004 -O(0) 1.552e-15 - O2 7.758e-16 7.826e-16 -15.110 -15.106 0.004 +H(0) 6.964e-34 + H2 3.482e-34 3.512e-34 -33.458 -33.454 0.004 +O(0) 1.556e-15 + O2 7.782e-16 7.850e-16 -15.109 -15.105 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.678 -100.765 -0.087 - H2S 0.000e+00 0.000e+00 -100.813 -100.809 0.004 - S-2 0.000e+00 0.000e+00 -105.746 -106.067 -0.321 + HS- 0.000e+00 0.000e+00 -100.681 -100.767 -0.087 + H2S 0.000e+00 0.000e+00 -100.816 -100.812 0.004 + S-2 0.000e+00 0.000e+00 -105.748 -106.069 -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 @@ -3014,11 +3014,11 @@ S(6) 1.498e-02 Anhydrite -0.00 -4.69 -4.69 CaSO4 Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O - H2(g) -30.16 -33.45 -3.29 H2 + H2(g) -30.17 -33.45 -3.29 H2 H2O(g) -0.68 -0.00 0.68 H2O H2S(g) -99.45 -100.81 -1.36 H2S O2(g) -12.04 -15.11 -3.07 O2 - Sulfur -74.78 -70.64 4.13 S + Sulfur -74.78 -70.65 4.13 S Reaction step 38. @@ -3073,14 +3073,14 @@ 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) 9.426e-34 - H2 4.713e-34 4.753e-34 -33.327 -33.323 0.004 -O(0) 1.533e-15 - O2 7.665e-16 7.731e-16 -15.115 -15.112 0.004 +H(0) 9.436e-34 + H2 4.718e-34 4.759e-34 -33.326 -33.323 0.004 +O(0) 1.529e-15 + O2 7.647e-16 7.713e-16 -15.116 -15.113 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.256 -100.342 -0.086 - H2S 0.000e+00 0.000e+00 -100.386 -100.382 0.004 - S-2 0.000e+00 0.000e+00 -105.311 -105.630 -0.320 + HS- 0.000e+00 0.000e+00 -100.254 -100.340 -0.086 + H2S 0.000e+00 0.000e+00 -100.384 -100.380 0.004 + S-2 0.000e+00 0.000e+00 -105.309 -105.628 -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 @@ -3095,7 +3095,7 @@ S(6) 1.468e-02 Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O H2(g) -30.03 -33.32 -3.29 H2 H2O(g) -0.66 -0.00 0.66 H2O - H2S(g) -99.02 -100.38 -1.37 H2S + H2S(g) -99.01 -100.38 -1.37 H2S O2(g) -12.04 -15.11 -3.07 O2 Sulfur -74.46 -70.35 4.11 S @@ -3123,7 +3123,7 @@ Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.641 Charge balance - pe = 8.357 Adjusted to redox equilibrium + pe = 8.309 Adjusted to redox equilibrium Specific Conductance (uS/cm, 63 oC) = 3740 Density (g/cm3) = 0.98388 Activity of water = 1.000 @@ -3152,14 +3152,14 @@ 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) 1.012e-33 - H2 5.062e-34 5.105e-34 -33.296 -33.292 0.004 -O(0) 2.389e-15 - O2 1.195e-15 1.205e-15 -14.923 -14.919 0.004 +H(0) 1.264e-33 + H2 6.322e-34 6.375e-34 -33.199 -33.195 0.004 +O(0) 1.532e-15 + O2 7.660e-16 7.724e-16 -15.116 -15.112 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.232 -100.318 -0.086 - H2S 0.000e+00 0.000e+00 -100.357 -100.353 0.004 - S-2 0.000e+00 0.000e+00 -105.275 -105.593 -0.318 + HS- 0.000e+00 0.000e+00 -99.846 -99.932 -0.086 + H2S 0.000e+00 0.000e+00 -99.971 -99.967 0.004 + S-2 0.000e+00 0.000e+00 -104.889 -105.207 -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 @@ -3172,11 +3172,11 @@ S(6) 1.438e-02 Anhydrite -0.00 -4.71 -4.71 CaSO4 Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O - H2(g) -30.00 -33.29 -3.30 H2 + H2(g) -29.90 -33.20 -3.30 H2 H2O(g) -0.64 -0.00 0.64 H2O - H2S(g) -98.98 -100.35 -1.38 H2S - O2(g) -11.85 -14.92 -3.07 O2 - Sulfur -74.45 -70.36 4.09 S + H2S(g) -98.59 -99.97 -1.38 H2S + O2(g) -12.04 -15.11 -3.07 O2 + Sulfur -74.16 -70.07 4.09 S Reaction step 40. @@ -3231,14 +3231,14 @@ Ca 1.408e-02 CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 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) 1.690e-33 - H2 8.452e-34 8.522e-34 -33.073 -33.069 0.004 -O(0) 1.536e-15 - O2 7.679e-16 7.742e-16 -15.115 -15.111 0.004 +H(0) 1.691e-33 + H2 8.455e-34 8.525e-34 -33.073 -33.069 0.004 +O(0) 1.535e-15 + O2 7.674e-16 7.738e-16 -15.115 -15.111 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.442 -99.527 -0.085 - H2S 0.000e+00 0.000e+00 -99.562 -99.558 0.004 - S-2 0.000e+00 0.000e+00 -104.472 -104.788 -0.316 + HS- 0.000e+00 0.000e+00 -99.441 -99.527 -0.085 + H2S 0.000e+00 0.000e+00 -99.561 -99.557 0.004 + S-2 0.000e+00 0.000e+00 -104.471 -104.788 -0.316 S(6) 1.408e-02 SO4-2 8.941e-03 4.301e-03 -2.049 -2.366 -0.318 CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 @@ -3281,7 +3281,7 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.621 Charge balance - pe = 8.208 Adjusted to redox equilibrium + pe = 8.209 Adjusted to redox equilibrium Specific Conductance (uS/cm, 65 oC) = 3714 Density (g/cm3) = 0.98282 Activity of water = 1.000 @@ -3310,14 +3310,14 @@ 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) 2.166e-33 - H2 1.083e-33 1.092e-33 -32.965 -32.962 0.004 -O(0) 1.670e-15 - O2 8.351e-16 8.418e-16 -15.078 -15.075 0.004 +H(0) 2.156e-33 + H2 1.078e-33 1.087e-33 -32.967 -32.964 0.004 +O(0) 1.686e-15 + O2 8.430e-16 8.498e-16 -15.074 -15.071 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.111 -99.195 -0.085 - H2S 0.000e+00 0.000e+00 -99.225 -99.222 0.004 - S-2 0.000e+00 0.000e+00 -104.128 -104.443 -0.315 + HS- 0.000e+00 0.000e+00 -99.119 -99.204 -0.085 + H2S 0.000e+00 0.000e+00 -99.233 -99.230 0.004 + S-2 0.000e+00 0.000e+00 -104.137 -104.451 -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 @@ -3332,9 +3332,9 @@ 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 -99.22 -1.39 H2S - O2(g) -12.00 -15.07 -3.08 O2 - Sulfur -73.62 -69.56 4.06 S + H2S(g) -97.84 -99.23 -1.39 H2S + O2(g) -11.99 -15.07 -3.08 O2 + Sulfur -73.63 -69.57 4.06 S Reaction step 42. @@ -3439,7 +3439,7 @@ Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.602 Charge balance - pe = 8.092 Adjusted to redox equilibrium + pe = 8.091 Adjusted to redox equilibrium Specific Conductance (uS/cm, 67 oC) = 3683 Density (g/cm3) = 0.98177 Activity of water = 1.000 @@ -3468,14 +3468,14 @@ 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) 3.974e-33 - H2 1.987e-33 2.003e-33 -32.702 -32.698 0.003 -O(0) 1.567e-15 - O2 7.833e-16 7.894e-16 -15.106 -15.103 0.003 +H(0) 3.993e-33 + H2 1.997e-33 2.012e-33 -32.700 -32.696 0.003 +O(0) 1.552e-15 + O2 7.759e-16 7.819e-16 -15.110 -15.107 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.255 -98.339 -0.084 - H2S 0.000e+00 0.000e+00 -98.358 -98.355 0.003 - S-2 0.000e+00 0.000e+00 -103.248 -103.559 -0.311 + HS- 0.000e+00 0.000e+00 -98.247 -98.330 -0.084 + H2S 0.000e+00 0.000e+00 -98.350 -98.347 0.003 + S-2 0.000e+00 0.000e+00 -103.240 -103.551 -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 @@ -3490,9 +3490,9 @@ S(6) 1.319e-02 Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O H2(g) -29.39 -32.70 -3.31 H2 H2O(g) -0.56 -0.00 0.56 H2O - H2S(g) -96.94 -98.36 -1.41 H2S - O2(g) -12.02 -15.10 -3.08 O2 - Sulfur -72.99 -68.97 4.02 S + H2S(g) -96.94 -98.35 -1.41 H2S + O2(g) -12.02 -15.11 -3.08 O2 + Sulfur -72.98 -68.96 4.02 S Reaction step 44. @@ -3547,14 +3547,14 @@ 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) 5.290e-33 - H2 2.645e-33 2.665e-33 -32.578 -32.574 0.003 -O(0) 1.563e-15 - O2 7.815e-16 7.874e-16 -15.107 -15.104 0.003 +H(0) 5.299e-33 + H2 2.650e-33 2.670e-33 -32.577 -32.574 0.003 +O(0) 1.558e-15 + O2 7.788e-16 7.847e-16 -15.109 -15.105 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.857 -97.940 -0.083 - H2S 0.000e+00 0.000e+00 -97.955 -97.951 0.003 - S-2 0.000e+00 0.000e+00 -102.837 -103.147 -0.309 + HS- 0.000e+00 0.000e+00 -97.854 -97.937 -0.083 + H2S 0.000e+00 0.000e+00 -97.952 -97.948 0.003 + S-2 0.000e+00 0.000e+00 -102.834 -103.144 -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 @@ -3570,7 +3570,7 @@ S(6) 1.290e-02 H2(g) -29.26 -32.57 -3.31 H2 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 + O2(g) -12.02 -15.11 -3.08 O2 Sulfur -72.69 -68.69 4.00 S Reaction step 45. @@ -3597,7 +3597,7 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.584 Charge balance - pe = 7.985 Adjusted to redox equilibrium + pe = 7.984 Adjusted to redox equilibrium Specific Conductance (uS/cm, 69 oC) = 3646 Density (g/cm3) = 0.98071 Activity of water = 1.000 @@ -3626,14 +3626,14 @@ 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) 6.993e-33 - H2 3.496e-33 3.523e-33 -32.456 -32.453 0.003 -O(0) 1.576e-15 - O2 7.880e-16 7.939e-16 -15.103 -15.100 0.003 +H(0) 7.041e-33 + H2 3.520e-33 3.547e-33 -32.453 -32.450 0.003 +O(0) 1.555e-15 + O2 7.774e-16 7.832e-16 -15.109 -15.106 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.470 -97.553 -0.083 - H2S 0.000e+00 0.000e+00 -97.562 -97.559 0.003 - S-2 0.000e+00 0.000e+00 -102.439 -102.746 -0.308 + HS- 0.000e+00 0.000e+00 -97.458 -97.541 -0.083 + H2S 0.000e+00 0.000e+00 -97.551 -97.547 0.003 + S-2 0.000e+00 0.000e+00 -102.427 -102.735 -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 @@ -3646,11 +3646,11 @@ S(6) 1.261e-02 Anhydrite 0.00 -4.80 -4.80 CaSO4 Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O - H2(g) -29.14 -32.45 -3.32 H2 + H2(g) -29.13 -32.45 -3.32 H2 H2O(g) -0.52 -0.00 0.52 H2O - H2S(g) -96.13 -97.56 -1.43 H2S - O2(g) -12.01 -15.10 -3.09 O2 - Sulfur -72.41 -68.42 3.99 S + 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 Reaction step 46. @@ -3663,7 +3663,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite -0.00 -4.81 -4.81 1.000e+00 1.987e+00 9.872e-01 +Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.987e+00 9.872e-01 Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3705,14 +3705,14 @@ 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) 9.300e-33 - H2 4.650e-33 4.684e-33 -32.333 -32.329 0.003 -O(0) 1.565e-15 - O2 7.824e-16 7.881e-16 -15.107 -15.103 0.003 +H(0) 9.295e-33 + H2 4.647e-33 4.681e-33 -32.333 -32.330 0.003 +O(0) 1.567e-15 + O2 7.833e-16 7.890e-16 -15.106 -15.103 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.072 -97.155 -0.082 - H2S 0.000e+00 0.000e+00 -97.159 -97.156 0.003 - S-2 0.000e+00 0.000e+00 -102.029 -102.335 -0.306 + HS- 0.000e+00 0.000e+00 -97.073 -97.156 -0.082 + H2S 0.000e+00 0.000e+00 -97.160 -97.157 0.003 + S-2 0.000e+00 0.000e+00 -102.030 -102.336 -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 @@ -3723,13 +3723,13 @@ S(6) 1.233e-02 Phase SI log IAP log KT - Anhydrite -0.00 -4.81 -4.81 CaSO4 + Anhydrite 0.00 -4.81 -4.81 CaSO4 Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O H2(g) -29.01 -32.33 -3.32 H2 H2O(g) -0.50 -0.00 0.50 H2O H2S(g) -95.72 -97.16 -1.44 H2S O2(g) -12.01 -15.10 -3.09 O2 - Sulfur -72.11 -68.15 3.97 S + Sulfur -72.12 -68.15 3.97 S Reaction step 47. @@ -3742,7 +3742,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.875e-01 +Anhydrite -0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.875e-01 Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3784,14 +3784,14 @@ Ca 1.204e-02 CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 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) 1.232e-32 - H2 6.158e-33 6.202e-33 -32.211 -32.207 0.003 -O(0) 1.562e-15 - O2 7.808e-16 7.864e-16 -15.107 -15.104 0.003 +H(0) 1.233e-32 + H2 6.164e-33 6.208e-33 -32.210 -32.207 0.003 +O(0) 1.559e-15 + O2 7.794e-16 7.850e-16 -15.108 -15.105 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.682 -96.763 -0.082 - H2S 0.000e+00 0.000e+00 -96.763 -96.760 0.003 - S-2 0.000e+00 0.000e+00 -101.626 -101.930 -0.304 + HS- 0.000e+00 0.000e+00 -96.680 -96.762 -0.082 + H2S 0.000e+00 0.000e+00 -96.761 -96.758 0.003 + S-2 0.000e+00 0.000e+00 -101.625 -101.929 -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 @@ -3802,13 +3802,13 @@ S(6) 1.204e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.83 -4.83 CaSO4 + Anhydrite -0.00 -4.83 -4.83 CaSO4 Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O - H2(g) -28.89 -32.21 -3.32 H2 + H2(g) -28.88 -32.21 -3.32 H2 H2O(g) -0.48 -0.00 0.48 H2O H2S(g) -95.31 -96.76 -1.44 H2S - O2(g) -12.01 -15.10 -3.09 O2 - Sulfur -71.83 -67.87 3.95 S + O2(g) -12.01 -15.11 -3.09 O2 + Sulfur -71.82 -67.87 3.95 S Reaction step 48. @@ -3863,14 +3863,14 @@ 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) 1.631e-32 - H2 8.153e-33 8.210e-33 -32.089 -32.086 0.003 -O(0) 1.554e-15 - O2 7.772e-16 7.826e-16 -15.109 -15.106 0.003 +H(0) 1.627e-32 + H2 8.133e-33 8.190e-33 -32.090 -32.087 0.003 +O(0) 1.562e-15 + O2 7.811e-16 7.866e-16 -15.107 -15.104 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.291 -96.372 -0.081 - H2S 0.000e+00 0.000e+00 -96.366 -96.363 0.003 - S-2 0.000e+00 0.000e+00 -101.224 -101.526 -0.302 + HS- 0.000e+00 0.000e+00 -96.296 -96.377 -0.081 + H2S 0.000e+00 0.000e+00 -96.371 -96.368 0.003 + S-2 0.000e+00 0.000e+00 -101.228 -101.531 -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 @@ -3885,9 +3885,9 @@ 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) -94.91 -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. @@ -3942,14 +3942,14 @@ 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) 2.170e-32 - H2 1.085e-32 1.093e-32 -31.965 -31.962 0.003 -O(0) 1.526e-15 - O2 7.630e-16 7.683e-16 -15.117 -15.114 0.003 +H(0) 2.166e-32 + H2 1.083e-32 1.090e-32 -31.965 -31.962 0.003 +O(0) 1.532e-15 + O2 7.661e-16 7.714e-16 -15.116 -15.113 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.891 -95.972 -0.081 - H2S 0.000e+00 0.000e+00 -95.960 -95.957 0.003 - S-2 0.000e+00 0.000e+00 -100.812 -101.112 -0.300 + HS- 0.000e+00 0.000e+00 -95.895 -95.975 -0.081 + H2S 0.000e+00 0.000e+00 -95.964 -95.961 0.003 + S-2 0.000e+00 0.000e+00 -100.815 -101.116 -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 @@ -3966,7 +3966,7 @@ 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 -67.32 3.92 S + Sulfur -71.24 -67.33 3.92 S Reaction step 50. @@ -4021,14 +4021,14 @@ 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) 2.848e-32 - H2 1.424e-32 1.434e-32 -31.846 -31.844 0.003 -O(0) 1.536e-15 - O2 7.681e-16 7.733e-16 -15.115 -15.112 0.003 +H(0) 2.853e-32 + H2 1.426e-32 1.436e-32 -31.846 -31.843 0.003 +O(0) 1.531e-15 + O2 7.654e-16 7.706e-16 -15.116 -15.113 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.515 -95.595 -0.080 - H2S 0.000e+00 0.000e+00 -95.578 -95.575 0.003 - S-2 0.000e+00 0.000e+00 -100.424 -100.723 -0.299 + HS- 0.000e+00 0.000e+00 -95.512 -95.592 -0.080 + H2S 0.000e+00 0.000e+00 -95.575 -95.572 0.003 + S-2 0.000e+00 0.000e+00 -100.421 -100.720 -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 @@ -4043,7 +4043,7 @@ 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) -94.11 -95.58 -1.47 H2S + 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 @@ -4071,7 +4071,7 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.530 Charge balance - pe = 7.666 Adjusted to redox equilibrium + pe = 7.664 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 3509 Density (g/cm3) = 0.97764 Activity of water = 1.000 @@ -4100,14 +4100,14 @@ 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) 3.721e-32 - H2 1.860e-32 1.873e-32 -31.730 -31.728 0.003 -O(0) 1.555e-15 - O2 7.776e-16 7.827e-16 -15.109 -15.106 0.003 +H(0) 3.753e-32 + H2 1.876e-32 1.889e-32 -31.727 -31.724 0.003 +O(0) 1.529e-15 + O2 7.644e-16 7.694e-16 -15.117 -15.114 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.147 -95.226 -0.079 - H2S 0.000e+00 0.000e+00 -95.204 -95.201 0.003 - S-2 0.000e+00 0.000e+00 -100.044 -100.340 -0.297 + HS- 0.000e+00 0.000e+00 -95.132 -95.211 -0.079 + H2S 0.000e+00 0.000e+00 -95.189 -95.186 0.003 + S-2 0.000e+00 0.000e+00 -100.029 -100.325 -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 @@ -4120,11 +4120,11 @@ S(6) 1.094e-02 Anhydrite -0.00 -4.89 -4.89 CaSO4 Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O - H2(g) -28.39 -31.73 -3.34 H2 + H2(g) -28.39 -31.72 -3.34 H2 H2O(g) -0.40 -0.00 0.40 H2O - H2S(g) -93.72 -95.20 -1.48 H2S - O2(g) -12.01 -15.11 -3.10 O2 - Sulfur -70.69 -66.81 3.88 S + H2S(g) -93.71 -95.19 -1.48 H2S + O2(g) -12.02 -15.11 -3.10 O2 + Sulfur -70.68 -66.80 3.88 S ------------------ End of simulation. diff --git a/ex2.sel b/ex2.sel index cc30c427..ecae8469 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 10.6853 25.000 -0.2197 0.0000 - 1 react 1 -99 0 2 7.05329 10.6161 26.000 -0.2157 0.0000 - 1 react 1 -99 0 3 7.03993 10.548 27.000 -0.2115 0.0000 - 1 react 1 -99 0 4 7.02667 10.4789 28.000 -0.2071 0.0000 - 1 react 1 -99 0 5 7.01353 10.4119 29.000 -0.2025 -0.0000 - 1 react 1 -99 0 6 7.00051 10.353 30.000 -0.1977 0.0000 - 1 react 1 -99 0 7 6.9876 10.2778 31.000 -0.1928 -0.0000 - 1 react 1 -99 0 8 6.97482 10.2098 32.000 -0.1877 0.0000 - 1 react 1 -99 0 9 6.96217 10.1501 33.000 -0.1824 0.0000 - 1 react 1 -99 0 10 6.94965 10.0803 34.000 -0.1769 0.0000 - 1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 -0.0000 - 1 react 1 -99 0 12 6.925 9.94574 36.000 -0.1655 0.0000 - 1 react 1 -99 0 13 6.91288 9.88502 37.000 -0.1595 0.0000 - 1 react 1 -99 0 14 6.90089 9.81698 38.000 -0.1533 0.0000 - 1 react 1 -99 0 15 6.88905 9.75472 39.000 -0.1470 0.0000 - 1 react 1 -99 0 16 6.87734 9.69151 40.000 -0.1406 0.0000 - 1 react 1 -99 0 17 6.86578 9.62997 41.000 -0.1340 0.0000 - 1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 -0.0000 - 1 react 1 -99 0 19 6.84307 9.50367 43.000 -0.1203 0.0000 - 1 react 1 -99 0 20 6.83193 9.44136 44.000 -0.1132 0.0000 - 1 react 1 -99 0 21 6.82093 9.37851 45.000 -0.1060 0.0000 - 1 react 1 -99 0 22 6.81008 9.31621 46.000 -0.0986 0.0000 - 1 react 1 -99 0 23 6.79936 9.25607 47.000 -0.0911 -0.0000 - 1 react 1 -99 0 24 6.78879 9.19395 48.000 -0.0835 0.0000 - 1 react 1 -99 0 25 6.77836 9.133 49.000 -0.0757 0.0000 - 1 react 1 -99 0 26 6.76807 9.07066 50.000 -0.0678 -0.0000 - 1 react 1 -99 0 27 6.75793 9.01255 51.000 -0.0597 0.0000 - 1 react 1 -99 0 28 6.74792 8.95398 52.000 -0.0515 0.0000 - 1 react 1 -99 0 29 6.73806 8.89129 53.000 -0.0432 0.0000 - 1 react 1 -99 0 30 6.72833 8.83472 54.000 -0.0347 0.0000 - 1 react 1 -99 0 31 6.71874 8.77291 55.000 -0.0261 0.0000 - 1 react 1 -99 0 32 6.7093 8.71742 56.000 -0.0174 0.0000 - 1 react 1 -99 0 33 6.69999 8.6558 57.000 -0.0085 -0.0000 - 1 react 1 -99 0 34 6.69076 8.63795 58.000 0.0000 -0.0004 - 1 react 1 -99 0 35 6.68054 8.53296 59.000 0.0000 -0.0095 - 1 react 1 -99 0 36 6.67043 8.47668 60.000 0.0000 -0.0187 - 1 react 1 -99 0 37 6.66041 8.42201 61.000 0.0000 -0.0280 - 1 react 1 -99 0 38 6.65049 8.36485 62.000 0.0000 -0.0375 - 1 react 1 -99 0 39 6.64066 8.35747 63.000 0.0000 -0.0471 - 1 react 1 -99 0 40 6.63093 8.25422 64.000 0.0000 -0.0567 - 1 react 1 -99 0 41 6.62129 8.20835 65.000 0.0000 -0.0665 + 1 react 1 -99 0 1 7.06676 10.6858 25.000 -0.2197 0.0000 + 1 react 1 -99 0 2 7.05329 10.617 26.000 -0.2157 0.0000 + 1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000 + 1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000 + 1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000 + 1 react 1 -99 0 6 7.00051 10.3438 30.000 -0.1977 -0.0000 + 1 react 1 -99 0 7 6.9876 10.2775 31.000 -0.1928 -0.0000 + 1 react 1 -99 0 8 6.97482 10.2103 32.000 -0.1877 -0.0000 + 1 react 1 -99 0 9 6.96217 10.145 33.000 -0.1824 -0.0000 + 1 react 1 -99 0 10 6.94965 10.0785 34.000 -0.1769 -0.0000 + 1 react 1 -99 0 11 6.93726 10.0135 35.000 -0.1713 0.0000 + 1 react 1 -99 0 12 6.925 9.99473 36.000 -0.1655 -0.0000 + 1 react 1 -99 0 13 6.91288 9.88243 37.000 -0.1595 0.0000 + 1 react 1 -99 0 14 6.90089 9.81844 38.000 -0.1533 0.0000 + 1 react 1 -99 0 15 6.88905 9.75471 39.000 -0.1470 0.0000 + 1 react 1 -99 0 16 6.87734 9.69283 40.000 -0.1406 0.0000 + 1 react 1 -99 0 17 6.86578 9.62943 41.000 -0.1340 -0.0000 + 1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 0.0000 + 1 react 1 -99 0 19 6.84307 9.50263 43.000 -0.1203 0.0000 + 1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000 + 1 react 1 -99 0 21 6.82093 9.37807 45.000 -0.1060 0.0000 + 1 react 1 -99 0 22 6.81008 9.3161 46.000 -0.0986 0.0000 + 1 react 1 -99 0 23 6.79936 9.25527 47.000 -0.0911 -0.0000 + 1 react 1 -99 0 24 6.78879 9.19391 48.000 -0.0835 0.0000 + 1 react 1 -99 0 25 6.77836 9.13562 49.000 -0.0757 0.0000 + 1 react 1 -99 0 26 6.76807 9.0712 50.000 -0.0678 -0.0000 + 1 react 1 -99 0 27 6.75793 9.05929 51.000 -0.0597 -0.0000 + 1 react 1 -99 0 28 6.74792 8.95706 52.000 -0.0515 -0.0000 + 1 react 1 -99 0 29 6.73806 8.89261 53.000 -0.0432 -0.0000 + 1 react 1 -99 0 30 6.72833 8.8336 54.000 -0.0347 -0.0000 + 1 react 1 -99 0 31 6.71874 8.77231 55.000 -0.0261 0.0000 + 1 react 1 -99 0 32 6.7093 8.7167 56.000 -0.0174 0.0000 + 1 react 1 -99 0 33 6.69999 8.65733 57.000 -0.0085 -0.0000 + 1 react 1 -99 0 34 6.69076 8.63821 58.000 0.0000 -0.0004 + 1 react 1 -99 0 35 6.68054 8.53262 59.000 0.0000 -0.0095 + 1 react 1 -99 0 36 6.67043 8.47682 60.000 0.0000 -0.0187 + 1 react 1 -99 0 37 6.66041 8.42234 61.000 0.0000 -0.0280 + 1 react 1 -99 0 38 6.65049 8.3646 62.000 0.0000 -0.0375 + 1 react 1 -99 0 39 6.64066 8.30921 63.000 0.0000 -0.0471 + 1 react 1 -99 0 40 6.63093 8.25416 64.000 0.0000 -0.0567 + 1 react 1 -99 0 41 6.62129 8.20938 65.000 0.0000 -0.0665 1 react 1 -99 0 42 6.61175 8.19245 66.000 0.0000 -0.0764 - 1 react 1 -99 0 43 6.6023 8.09231 67.000 0.0000 -0.0864 - 1 react 1 -99 0 44 6.59294 8.03793 68.000 0.0000 -0.0966 - 1 react 1 -99 0 45 6.58367 7.985 69.000 0.0000 -0.1068 - 1 react 1 -99 0 46 6.57449 7.93066 70.000 0.0000 -0.1171 - 1 react 1 -99 0 47 6.5654 7.87715 71.000 0.0000 -0.1276 - 1 react 1 -99 0 48 6.55641 7.82363 72.000 0.0000 -0.1381 - 1 react 1 -99 0 49 6.5475 7.76888 73.000 0.0000 -0.1488 - 1 react 1 -99 0 50 6.53867 7.71713 74.000 0.0000 -0.1595 - 1 react 1 -99 0 51 6.52994 7.66625 75.000 0.0000 -0.1704 + 1 react 1 -99 0 43 6.6023 8.09128 67.000 0.0000 -0.0864 + 1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966 + 1 react 1 -99 0 45 6.58367 7.98352 69.000 0.0000 -0.1068 + 1 react 1 -99 0 46 6.57449 7.93078 70.000 0.0000 -0.1171 + 1 react 1 -99 0 47 6.5654 7.87695 71.000 0.0000 -0.1276 + 1 react 1 -99 0 48 6.55641 7.82417 72.000 0.0000 -0.1381 + 1 react 1 -99 0 49 6.5475 7.76932 73.000 0.0000 -0.1488 + 1 react 1 -99 0 50 6.53867 7.71675 74.000 0.0000 -0.1595 + 1 react 1 -99 0 51 6.52994 7.66439 75.000 0.0000 -0.1704 diff --git a/ex3.out b/ex3.out index 53fcf428..63343a64 100644 --- a/ex3.out +++ b/ex3.out @@ -100,7 +100,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 -----------------------------Solution composition------------------------------ @@ -113,7 +113,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 ----------------------------Description of solution---------------------------- pH = 7.297 Charge balance - pe = -0.986 Adjusted to redox equilibrium + pe = -0.984 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 306 Density (g/cm3) = 0.99726 Activity of water = 1.000 @@ -136,8 +136,8 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 2.719e-30 - CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000 +C(-4) 2.651e-30 + CH4 2.651e-30 2.654e-30 -29.577 -29.576 0.000 C(4) 3.622e-03 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 @@ -149,22 +149,22 @@ Ca 1.646e-03 CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 -H(0) 3.378e-16 - H2 1.689e-16 1.691e-16 -15.772 -15.772 0.000 +H(0) 3.357e-16 + H2 1.678e-16 1.680e-16 -15.775 -15.775 0.000 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.837 -60.836 0.000 + O2 0.000e+00 0.000e+00 -60.831 -60.831 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -26.71 -29.57 -2.86 CH4 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -26.72 -29.58 -2.86 CH4 CO2(g) -2.00 -3.47 -1.47 CO2 H2(g) -12.62 -15.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.94 -60.84 -2.89 O2 + O2(g) -57.94 -60.83 -2.89 O2 ------------------ End of simulation. @@ -387,8 +387,8 @@ Mixture 1. OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 3.826e-25 - CH4 3.826e-25 4.014e-25 -24.417 -24.396 0.021 +C(-4) 3.812e-25 + CH4 3.812e-25 4.000e-25 -24.419 -24.398 0.021 C(4) 3.189e-03 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 @@ -408,8 +408,8 @@ Ca 4.350e-03 CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.196e-15 - H2 3.598e-15 3.775e-15 -14.444 -14.423 0.021 +H(0) 7.189e-15 + H2 3.595e-15 3.771e-15 -14.444 -14.423 0.021 K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 @@ -427,11 +427,11 @@ Na 1.456e-01 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.560 -63.539 0.021 -S(-2) 4.669e-22 - HS- 3.701e-22 2.605e-22 -21.432 -21.584 -0.153 - H2S 9.682e-23 1.016e-22 -22.014 -21.993 0.021 - S-2 2.400e-27 7.053e-28 -26.620 -27.152 -0.532 + O2 0.000e+00 0.000e+00 -63.559 -63.538 0.021 +S(-2) 4.652e-22 + HS- 3.688e-22 2.595e-22 -21.433 -21.586 -0.153 + H2S 9.647e-23 1.012e-22 -22.016 -21.995 0.021 + S-2 2.391e-27 7.028e-28 -26.621 -27.153 -0.532 S(6) 8.777e-03 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 @@ -504,8 +504,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 -Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 +Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 -----------------------------Solution composition------------------------------ @@ -523,7 +523,7 @@ Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 ----------------------------Description of solution---------------------------- pH = 7.056 Charge balance - pe = -1.418 Adjusted to redox equilibrium + pe = -1.419 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18721 Density (g/cm3) = 1.00534 Activity of water = 0.994 @@ -546,8 +546,8 @@ Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 6.653e-25 - CH4 6.653e-25 6.981e-25 -24.177 -24.156 0.021 +C(-4) 6.656e-25 + CH4 6.656e-25 6.984e-25 -24.177 -24.156 0.021 C(4) 3.029e-03 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 @@ -567,8 +567,8 @@ Ca 1.213e-02 CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.160e-15 - H2 3.580e-15 3.756e-15 -14.446 -14.425 0.021 +H(0) 7.161e-15 + H2 3.580e-15 3.757e-15 -14.446 -14.425 0.021 K 3.173e-03 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 @@ -587,10 +587,10 @@ Na 1.456e-01 NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.556 -63.535 0.021 -S(-2) 1.105e-21 - HS- 7.293e-22 5.132e-22 -21.137 -21.290 -0.153 - H2S 3.759e-22 3.944e-22 -21.425 -21.404 0.021 - S-2 2.400e-27 7.054e-28 -26.620 -27.152 -0.532 +S(-2) 1.106e-21 + HS- 7.296e-22 5.135e-22 -21.137 -21.289 -0.153 + H2S 3.760e-22 3.945e-22 -21.425 -21.404 0.021 + S-2 2.401e-27 7.057e-28 -26.620 -27.151 -0.532 S(6) 8.777e-03 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 @@ -610,12 +610,12 @@ Si 2.215e-05 Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -21.30 -24.16 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O H2(g) -11.28 -14.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -680,7 +680,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 ----------------------------Description of solution---------------------------- pH = 7.442 Charge balance - pe = -1.806 Adjusted to redox equilibrium + pe = -1.805 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18679 Density (g/cm3) = 1.00527 Activity of water = 0.994 @@ -703,8 +703,8 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 3.178e-25 - CH4 3.178e-25 3.335e-25 -24.498 -24.477 0.021 +C(-4) 3.147e-25 + CH4 3.147e-25 3.302e-25 -24.502 -24.481 0.021 C(4) 3.229e-03 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 @@ -724,8 +724,8 @@ Ca 4.390e-03 CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 Cl 1.697e-01 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.202e-15 - H2 3.601e-15 3.778e-15 -14.444 -14.423 0.021 +H(0) 7.185e-15 + H2 3.592e-15 3.769e-15 -14.445 -14.424 0.021 K 3.173e-03 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 @@ -743,11 +743,11 @@ Na 1.456e-01 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.561 -63.540 0.021 -S(-2) 3.644e-22 - HS- 3.007e-22 2.116e-22 -21.522 -21.674 -0.153 - H2S 6.370e-23 6.684e-23 -22.196 -22.175 0.021 - S-2 2.409e-27 7.077e-28 -26.618 -27.150 -0.532 + O2 0.000e+00 0.000e+00 -63.559 -63.538 0.021 +S(-2) 3.609e-22 + HS- 2.978e-22 2.096e-22 -21.526 -21.679 -0.153 + H2S 6.308e-23 6.619e-23 -22.200 -22.179 0.021 + S-2 2.385e-27 7.009e-28 -26.622 -27.154 -0.532 S(6) 8.777e-03 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 @@ -776,14 +776,14 @@ Si 2.215e-05 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O H2(g) -11.27 -14.42 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -21.18 -22.17 -1.00 H2S + H2S(g) -21.18 -22.18 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -60.65 -63.54 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.78 -10.90 4.88 S + Sulfur -15.79 -10.91 4.88 S Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 ------------------ diff --git a/ex5.out b/ex5.out index c28b2e13..3baacf1e 100644 --- a/ex5.out +++ b/ex5.out @@ -132,7 +132,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 -----------------------------Solution composition------------------------------ @@ -247,7 +247,7 @@ S(6) 6.057e-08 Mackinawite -3.59 -8.23 -4.65 FeS Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O O2(g) -69.84 -72.74 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.07 -12.96 -10.89 FeCO3 Sulfur -8.19 -3.30 4.88 S @@ -622,9 +622,9 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 @@ -653,7 +653,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.110098e+02 Total O = 5.552735e+01 @@ -748,12 +748,12 @@ S(6) 5.333e-03 Anhydrite -0.87 -5.23 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.25 -13.11 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.41 -9.33 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -8.13 -11.28 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -794,7 +794,7 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03 @@ -920,7 +920,7 @@ S(6) 1.767e-02 Anhydrite -0.22 -4.58 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.95 -13.81 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 diff --git a/ex6.out b/ex6.out index 5f652cf0..3a788a7c 100644 --- a/ex6.out +++ b/ex6.out @@ -142,7 +142,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 +Gibbsite -0.00 8.05 8.05 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.671e-08 K-feldspar -14.68 -13.81 0.88 0.000e+00 0 0.000e+00 K-mica -10.68 2.29 12.97 0.000e+00 0 0.000e+00 @@ -159,7 +159,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.006 Charge balance - pe = 11.468 Adjusted to redox equilibrium + pe = 10.391 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -169,7 +169,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -5.300e-17 + Electrical balance (eq) = -4.304e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 @@ -189,13 +189,13 @@ Al 2.671e-08 Al(OH)2+ 8.597e-10 8.594e-10 -9.066 -9.066 -0.000 AlOH+2 1.083e-11 1.081e-11 -10.965 -10.966 -0.001 Al+3 1.077e-13 1.073e-13 -12.968 -12.969 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.099 -40.099 0.000 +H(0) 2.272e-38 + H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 K 2.671e-08 K+ 2.671e-08 2.670e-08 -7.573 -7.574 -0.000 KOH 9.388e-16 9.388e-16 -15.027 -15.027 0.000 -O(0) 1.314e-12 - O2 6.572e-13 6.572e-13 -12.182 -12.182 0.000 +O(0) 6.463e-17 + O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 Si 8.013e-08 H4SiO4 8.001e-08 8.001e-08 -7.097 -7.097 0.000 H3SiO4- 1.197e-10 1.196e-10 -9.922 -9.922 -0.000 @@ -207,13 +207,13 @@ Si 8.013e-08 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.55 -7.10 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.95 -40.10 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.94 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -14.68 -13.81 0.88 KAlSi3O8 K-mica -10.68 2.29 12.97 KAl3Si3O10(OH)2 Kaolinite -3.80 1.90 5.71 Al2Si2O5(OH)4 - O2(g) -9.29 -12.18 -2.89 O2 + O2(g) -13.60 -16.49 -2.89 O2 Quartz -3.12 -7.10 -3.98 SiO2 SiO2(a) -4.39 -7.10 -2.71 SiO2 @@ -255,10 +255,10 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.782e-06 1.782e-06 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.782e-06 1.782e-06 K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 +Kaolinite 0.00 5.71 5.71 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.179e-06 -----------------------------Solution composition------------------------------ @@ -272,7 +272,7 @@ Kaolinite -0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 8.212 Charge balance - pe = 9.894 Adjusted to redox equilibrium + pe = 9.185 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -282,7 +282,7 @@ 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) = -1.876e-15 + Electrical balance (eq) = -6.570e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -302,13 +302,13 @@ Al 3.968e-07 Al(OH)2+ 5.352e-11 5.343e-11 -10.271 -10.272 -0.001 AlOH+2 4.208e-14 4.179e-14 -13.376 -13.379 -0.003 Al+3 2.620e-17 2.579e-17 -16.582 -16.588 -0.007 -H(0) 8.674e-40 - H2 4.337e-40 4.337e-40 -39.363 -39.363 0.000 +H(0) 2.271e-38 + H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 K 2.179e-06 K+ 2.179e-06 2.175e-06 -5.662 -5.663 -0.001 KOH 1.230e-12 1.230e-12 -11.910 -11.910 0.000 -O(0) 4.433e-14 - O2 2.216e-14 2.216e-14 -13.654 -13.654 0.000 +O(0) 6.464e-17 + O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 Si 6.536e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 H3SiO4- 1.538e-07 1.535e-07 -6.813 -6.814 -0.001 @@ -320,13 +320,13 @@ Si 6.536e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.21 -39.36 -3.15 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.94 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.76 -13.65 -2.89 O2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.60 -16.49 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -385,7 +385,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 ----------------------------Description of solution---------------------------- pH = 9.109 Charge balance - pe = 9.063 Adjusted to redox equilibrium + pe = 8.288 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 4 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -395,9 +395,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.710e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 + Electrical balance (eq) = -3.266e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550629e+01 @@ -415,13 +415,13 @@ 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) 6.411e-40 - H2 3.206e-40 3.206e-40 -39.494 -39.494 0.000 +H(0) 2.272e-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) 8.113e-14 - O2 4.057e-14 4.057e-14 -13.392 -13.392 0.000 +O(0) 6.463e-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 @@ -434,12 +434,12 @@ Si 4.062e-05 Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 Chalcedony -0.92 -4.47 -3.55 SiO2 Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -34.79 -37.94 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.55 -1.67 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.50 -13.39 -2.89 O2 + O2(g) -13.60 -16.49 -2.89 O2 Quartz -0.49 -4.47 -3.98 SiO2 SiO2(a) -1.76 -4.47 -2.71 SiO2 @@ -482,9 +482,9 @@ Using pure phase assemblage 1. Phase SI log IAP log KT Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar 0.00 0.88 0.88 +K-feldspar -0.00 0.87 0.88 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 +K-mica -0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -498,7 +498,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.683 Adjusted to redox equilibrium + pe = 8.008 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -508,9 +508,9 @@ 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) = -2.515e-14 + Electrical balance (eq) = -5.623e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 18 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -528,13 +528,13 @@ 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) 1.013e-39 - H2 5.064e-40 5.064e-40 -39.296 -39.295 0.000 +H(0) 2.270e-38 + H2 1.135e-38 1.135e-38 -37.945 -37.945 0.000 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 3.251e-14 - O2 1.625e-14 1.625e-14 -13.789 -13.789 0.000 +O(0) 6.469e-17 + O2 3.235e-17 3.235e-17 -16.490 -16.490 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 @@ -547,12 +547,12 @@ 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) -36.15 -39.30 -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 + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -10.90 -13.79 -2.89 O2 + O2(g) -13.60 -16.49 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -607,7 +607,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 ----------------------------Description of solution---------------------------- pH = 8.354 Charge balance - pe = 9.786 Adjusted to redox equilibrium + pe = 9.043 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -617,7 +617,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.000e-18 + Electrical balance (eq) = -2.496e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -637,13 +637,13 @@ Al 5.493e-07 Al(OH)2+ 3.865e-11 3.857e-11 -10.413 -10.414 -0.001 AlOH+2 2.196e-14 2.178e-14 -13.658 -13.662 -0.004 Al+3 9.882e-18 9.704e-18 -17.005 -17.013 -0.008 -H(0) 7.444e-40 - H2 3.722e-40 3.722e-40 -39.429 -39.429 0.000 +H(0) 2.272e-38 + H2 1.136e-38 1.136e-38 -37.945 -37.945 0.000 K 3.023e-06 K+ 3.023e-06 3.017e-06 -5.520 -5.520 -0.001 KOH 2.364e-12 2.364e-12 -11.626 -11.626 0.000 -O(0) 6.019e-14 - O2 3.009e-14 3.009e-14 -13.522 -13.522 0.000 +O(0) 6.463e-17 + O2 3.232e-17 3.232e-17 -16.491 -16.491 0.000 Si 6.596e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 H3SiO4- 2.131e-07 2.127e-07 -6.671 -6.672 -0.001 @@ -656,12 +656,12 @@ Si 6.596e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.28 -39.43 -3.15 H2 + H2(g) -34.79 -37.94 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.58 -4.70 0.88 KAlSi3O8 K-mica -1.57 11.40 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.63 -13.52 -2.89 O2 + O2(g) -13.60 -16.49 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -716,7 +716,7 @@ Kaolinite -0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 9.070 Charge balance - pe = 8.836 Adjusted to redox equilibrium + pe = -3.259 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -726,7 +726,7 @@ 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) = -3.139e-18 + Electrical balance (eq) = -3.133e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -746,13 +746,13 @@ Al 3.263e-07 Al(OH)2+ 8.509e-13 8.463e-13 -12.070 -12.072 -0.002 AlOH+2 9.393e-17 9.191e-17 -16.027 -16.037 -0.009 Al+3 8.269e-21 7.876e-21 -20.083 -20.104 -0.021 -H(0) 2.179e-39 - H2 1.089e-39 1.089e-39 -38.963 -38.963 0.000 +H(0) 3.374e-15 + H2 1.687e-15 1.687e-15 -14.773 -14.773 0.000 K 2.190e-05 K+ 2.190e-05 2.178e-05 -4.660 -4.662 -0.002 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 7.024e-15 - O2 3.512e-15 3.512e-15 -14.454 -14.454 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.834 -62.834 0.000 Si 6.569e-05 H4SiO4 5.595e-05 5.595e-05 -4.252 -4.252 0.000 H3SiO4- 9.745e-06 9.692e-06 -5.011 -5.014 -0.002 @@ -765,12 +765,12 @@ Si 6.569e-05 Al(OH)3(a) -3.69 7.11 10.80 Al(OH)3 Chalcedony -0.70 -4.25 -3.55 SiO2 Gibbsite -0.94 7.11 8.05 Al(OH)3 - H2(g) -35.81 -38.96 -3.15 H2 + H2(g) -11.62 -14.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.12 -1.24 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.56 -14.45 -2.89 O2 + O2(g) -59.94 -62.83 -2.89 O2 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -831,7 +831,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.187e-08 1.187e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.187e-08 1.187e-08 K-feldspar -13.96 -13.08 0.88 0.000e+00 0 0.000e+00 K-mica -9.95 3.02 12.97 0.000e+00 0 0.000e+00 Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 @@ -847,7 +847,7 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.031 Charge balance - pe = 11.457 Adjusted to redox equilibrium + pe = -1.256 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -857,9 +857,9 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -2.760e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 + Electrical balance (eq) = 4.345e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -877,13 +877,13 @@ Al 2.813e-08 Al(OH)2+ 8.110e-10 8.107e-10 -9.091 -9.091 -0.000 AlOH+2 9.638e-12 9.621e-12 -11.016 -11.017 -0.001 Al+3 9.044e-14 9.009e-14 -13.044 -13.045 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.127 -40.127 0.000 +H(0) 3.979e-15 + H2 1.990e-15 1.990e-15 -14.701 -14.701 0.000 K 4.000e-08 K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 KOH 1.490e-15 1.490e-15 -14.827 -14.827 0.000 -O(0) 1.494e-12 - O2 7.470e-13 7.470e-13 -12.127 -12.127 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.978 -62.978 0.000 Si 1.200e-07 H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 H3SiO4- 1.900e-10 1.899e-10 -9.721 -9.721 -0.000 @@ -895,13 +895,13 @@ Si 1.200e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.37 -6.92 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.98 -40.13 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -11.55 -14.70 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -13.96 -13.08 0.88 KAlSi3O8 K-mica -9.95 3.02 12.97 KAl3Si3O10(OH)2 Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -9.23 -12.13 -2.89 O2 + O2(g) -60.09 -62.98 -2.89 O2 Quartz -2.94 -6.92 -3.98 SiO2 SiO2(a) -4.21 -6.92 -2.71 SiO2 @@ -932,7 +932,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 4.713e-08 4.713e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 4.713e-08 4.713e-08 K-feldspar -12.68 -11.80 0.88 0.000e+00 0 0.000e+00 K-mica -8.68 4.29 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 @@ -948,7 +948,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.106 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.464 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -958,9 +958,9 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.120e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 + Electrical balance (eq) = 6.547e-19 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -978,13 +978,13 @@ Al 3.287e-08 Al(OH)2+ 6.834e-10 6.831e-10 -9.165 -9.166 -0.000 AlOH+2 6.845e-12 6.832e-12 -11.165 -11.165 -0.001 Al+3 5.414e-14 5.391e-14 -13.267 -13.268 -0.002 -H(0) 2.308e-40 - H2 1.154e-40 1.154e-40 -39.938 -39.938 0.000 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.290 -40.290 0.000 K 8.000e-08 K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 KOH 3.537e-15 3.537e-15 -14.451 -14.451 0.000 -O(0) 6.262e-13 - O2 3.131e-13 3.131e-13 -12.504 -12.504 0.000 +O(0) 3.174e-12 + O2 1.587e-12 1.587e-12 -11.799 -11.799 0.000 Si 2.400e-07 H4SiO4 2.395e-07 2.395e-07 -6.621 -6.621 0.000 H3SiO4- 4.508e-10 4.506e-10 -9.346 -9.346 -0.000 @@ -996,13 +996,13 @@ Si 2.400e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.79 -39.94 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -37.14 -40.29 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -12.68 -11.80 0.88 KAlSi3O8 K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -9.61 -12.50 -2.89 O2 + O2(g) -8.91 -11.80 -2.89 O2 Quartz -2.64 -6.62 -3.98 SiO2 SiO2(a) -3.91 -6.62 -2.71 SiO2 @@ -1033,7 +1033,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.160e-07 1.160e-07 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.160e-07 1.160e-07 K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 @@ -1049,7 +1049,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.241 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = -1.231 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1059,9 +1059,9 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.322e-18 + Electrical balance (eq) = -1.434e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 + Iterations = 9 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1079,13 +1079,13 @@ Al 4.398e-08 Al(OH)2+ 5.005e-10 5.002e-10 -9.301 -9.301 -0.000 AlOH+2 3.671e-12 3.663e-12 -11.435 -11.436 -0.001 Al+3 2.127e-14 2.117e-14 -13.672 -13.674 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.113 -40.113 0.000 +H(0) 1.351e-15 + H2 6.753e-16 6.753e-16 -15.171 -15.171 0.000 K 1.600e-07 K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 KOH 9.661e-15 9.661e-15 -14.015 -14.015 0.000 -O(0) 1.405e-12 - O2 7.025e-13 7.025e-13 -12.153 -12.153 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.039 -62.039 0.000 Si 4.800e-07 H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 H3SiO4- 1.231e-09 1.230e-09 -8.910 -8.910 -0.000 @@ -1097,13 +1097,13 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.96 -40.11 -3.15 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -12.02 -15.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -11.34 -10.47 0.88 KAlSi3O8 K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -9.26 -12.15 -2.89 O2 + O2(g) -59.15 -62.04 -2.89 O2 Quartz -2.34 -6.32 -3.98 SiO2 SiO2(a) -3.61 -6.32 -2.71 SiO2 @@ -1134,7 +1134,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 2.499e-07 2.499e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 2.499e-07 2.499e-07 K-feldspar -9.93 -9.05 0.88 0.000e+00 0 0.000e+00 K-mica -5.93 7.04 12.97 0.000e+00 0 0.000e+00 Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 @@ -1150,7 +1150,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.451 Charge balance - pe = 11.188 Adjusted to redox equilibrium + pe = -1.591 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1160,7 +1160,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.281e-15 + Electrical balance (eq) = -3.131e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1180,13 +1180,13 @@ Al 7.007e-08 Al(OH)2+ 3.085e-10 3.082e-10 -9.511 -9.511 -0.000 AlOH+2 1.395e-12 1.391e-12 -11.855 -11.857 -0.001 Al+3 4.984e-15 4.953e-15 -14.302 -14.305 -0.003 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.429 -40.429 0.000 +H(0) 2.698e-15 + H2 1.349e-15 1.349e-15 -14.870 -14.870 0.000 K 3.200e-07 K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 KOH 3.135e-14 3.135e-14 -13.504 -13.504 0.000 -O(0) 6.000e-12 - O2 3.000e-12 3.000e-12 -11.523 -11.523 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.640 -62.640 0.000 Si 9.600e-07 H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 H3SiO4- 3.988e-09 3.986e-09 -8.399 -8.400 -0.000 @@ -1198,13 +1198,13 @@ Si 9.600e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.47 -6.02 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.28 -40.43 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -11.72 -14.87 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -9.93 -9.05 0.88 KAlSi3O8 K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -8.63 -11.52 -2.89 O2 + O2(g) -59.75 -62.64 -2.89 O2 Quartz -2.04 -6.02 -3.98 SiO2 SiO2(a) -3.31 -6.02 -2.71 SiO2 @@ -1235,7 +1235,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 5.130e-07 5.130e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 5.130e-07 5.130e-07 K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 K-mica -4.46 8.51 12.97 0.000e+00 0 0.000e+00 Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 @@ -1251,7 +1251,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.715 Charge balance - pe = 10.994 Adjusted to redox equilibrium + pe = -2.005 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1261,7 +1261,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -5.096e-15 + Electrical balance (eq) = -3.434e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1281,13 +1281,13 @@ Al 1.270e-07 Al(OH)2+ 1.683e-10 1.681e-10 -9.774 -9.774 -0.000 AlOH+2 4.155e-13 4.139e-13 -12.381 -12.383 -0.002 Al+3 8.109e-16 8.040e-16 -15.091 -15.095 -0.004 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.567 -40.567 0.000 +H(0) 5.393e-15 + H2 2.697e-15 2.697e-15 -14.569 -14.569 0.000 K 6.400e-07 K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 KOH 1.149e-13 1.149e-13 -12.940 -12.940 0.000 -O(0) 1.135e-11 - O2 5.673e-12 5.673e-12 -11.246 -11.246 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.242 -63.242 0.000 Si 1.920e-06 H4SiO4 1.905e-06 1.905e-06 -5.720 -5.720 0.000 H3SiO4- 1.458e-08 1.456e-08 -7.836 -7.837 -0.000 @@ -1299,13 +1299,13 @@ Si 1.920e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.42 -40.57 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -11.42 -14.57 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -8.47 -7.59 0.88 KAlSi3O8 K-mica -4.46 8.51 12.97 KAl3Si3O10(OH)2 Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -8.35 -11.25 -2.89 O2 + O2(g) -60.35 -63.24 -2.89 O2 Quartz -1.74 -5.72 -3.98 SiO2 SiO2(a) -3.01 -5.72 -2.71 SiO2 @@ -1336,7 +1336,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 8.081e-07 8.081e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 8.081e-07 8.081e-07 K-feldspar -7.51 -6.64 0.88 0.000e+00 0 0.000e+00 K-mica -3.51 9.46 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 @@ -1352,7 +1352,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.896 Charge balance - pe = 10.790 Adjusted to redox equilibrium + pe = 9.811 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1362,8 +1362,8 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -2.467e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 2.134e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1382,13 +1382,13 @@ Al 1.919e-07 Al(OH)2+ 1.110e-10 1.109e-10 -9.955 -9.955 -0.001 AlOH+2 1.808e-13 1.799e-13 -12.743 -12.745 -0.002 Al+3 2.328e-16 2.304e-16 -15.633 -15.638 -0.005 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.520 -40.520 0.000 +H(0) 5.465e-39 + H2 2.732e-39 2.732e-39 -38.563 -38.563 0.000 K 1.000e-06 K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 KOH 2.723e-13 2.723e-13 -12.565 -12.565 0.000 -O(0) 9.161e-12 - O2 4.580e-12 4.580e-12 -11.339 -11.339 0.000 +O(0) 1.117e-15 + O2 5.583e-16 5.583e-16 -15.253 -15.253 0.000 Si 3.000e-06 H4SiO4 2.966e-06 2.966e-06 -5.528 -5.528 0.000 H3SiO4- 3.442e-08 3.438e-08 -7.463 -7.464 -0.001 @@ -1400,13 +1400,13 @@ Si 3.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.98 -5.53 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.37 -40.52 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -35.41 -38.56 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -7.51 -6.64 0.88 KAlSi3O8 K-mica -3.51 9.46 12.97 KAl3Si3O10(OH)2 Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 - O2(g) -8.45 -11.34 -2.89 O2 + O2(g) -12.36 -15.25 -2.89 O2 Quartz -1.55 -5.53 -3.98 SiO2 SiO2(a) -2.82 -5.53 -2.71 SiO2 @@ -1453,7 +1453,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.178 Charge balance - pe = 10.600 Adjusted to redox equilibrium + pe = 9.604 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1463,7 +1463,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -4.552e-15 + Electrical balance (eq) = -4.269e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1483,13 +1483,13 @@ Al 3.666e-07 Al(OH)2+ 5.794e-11 5.784e-11 -10.237 -10.238 -0.001 AlOH+2 4.931e-14 4.898e-14 -13.307 -13.310 -0.003 Al+3 3.322e-17 3.273e-17 -16.479 -16.485 -0.006 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.707 -40.707 0.000 +H(0) 3.862e-39 + H2 1.931e-39 1.931e-39 -38.714 -38.714 0.000 K 2.000e-06 K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 KOH 1.043e-12 1.043e-12 -11.982 -11.982 0.000 -O(0) 2.159e-11 - O2 1.080e-11 1.080e-11 -10.967 -10.967 0.000 +O(0) 2.235e-15 + O2 1.118e-15 1.118e-15 -14.952 -14.952 0.000 Si 6.000e-06 H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000 H3SiO4- 1.306e-07 1.304e-07 -6.884 -6.885 -0.001 @@ -1502,12 +1502,12 @@ Si 6.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.68 -5.23 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.56 -40.71 -3.15 H2 + H2(g) -35.56 -38.71 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -6.04 -5.17 0.88 KAlSi3O8 K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 - O2(g) -8.07 -10.97 -2.89 O2 + O2(g) -12.06 -14.95 -2.89 O2 Quartz -1.25 -5.23 -3.98 SiO2 SiO2(a) -2.52 -5.23 -2.71 SiO2 @@ -1554,7 +1554,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 ----------------------------Description of solution---------------------------- pH = 8.484 Charge balance - pe = 9.405 Adjusted to redox equilibrium + pe = -2.769 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1564,8 +1564,8 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 2.084e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -3.585e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1584,13 +1584,13 @@ Al 5.761e-07 Al(OH)2+ 2.229e-11 2.224e-11 -10.652 -10.653 -0.001 AlOH+2 9.396e-15 9.309e-15 -14.027 -14.031 -0.004 Al+3 3.140e-18 3.074e-18 -17.503 -17.512 -0.009 -H(0) 2.356e-39 - H2 1.178e-39 1.178e-39 -38.929 -38.929 0.000 +H(0) 5.268e-15 + H2 2.634e-15 2.634e-15 -14.579 -14.579 0.000 K 4.000e-06 K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 KOH 4.218e-12 4.218e-12 -11.375 -11.375 0.000 -O(0) 6.008e-15 - O2 3.004e-15 3.004e-15 -14.522 -14.522 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.221 -63.221 0.000 Si 8.576e-06 H4SiO4 8.206e-06 8.206e-06 -5.086 -5.086 0.000 H3SiO4- 3.697e-07 3.688e-07 -6.432 -6.433 -0.001 @@ -1603,12 +1603,12 @@ Si 8.576e-06 Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 Chalcedony -1.53 -5.09 -3.55 SiO2 Gibbsite -0.11 7.94 8.05 Al(OH)3 - H2(g) -35.78 -38.93 -3.15 H2 + H2(g) -11.43 -14.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.11 -4.23 0.88 KAlSi3O8 K-mica -1.32 11.65 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.63 -14.52 -2.89 O2 + O2(g) -60.33 -63.22 -2.89 O2 Quartz -1.11 -5.09 -3.98 SiO2 SiO2(a) -2.37 -5.09 -2.71 SiO2 @@ -1655,7 +1655,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 ----------------------------Description of solution---------------------------- pH = 8.779 Charge balance - pe = 9.154 Adjusted to redox equilibrium + pe = 8.982 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1665,9 +1665,9 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.120e-18 + Electrical balance (eq) = -6.605e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1685,13 +1685,13 @@ Al 6.110e-07 Al(OH)2+ 6.089e-12 6.069e-12 -11.215 -11.217 -0.001 AlOH+2 1.306e-15 1.289e-15 -14.884 -14.890 -0.006 Al+3 2.224e-19 2.159e-19 -18.653 -18.666 -0.013 -H(0) 1.931e-39 - H2 9.655e-40 9.655e-40 -39.015 -39.015 0.000 +H(0) 4.259e-39 + H2 2.129e-39 2.129e-39 -38.672 -38.672 0.000 K 8.000e-06 K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 KOH 1.661e-11 1.661e-11 -10.780 -10.780 0.000 -O(0) 8.944e-15 - O2 4.472e-15 4.472e-15 -14.349 -14.349 0.000 +O(0) 1.839e-15 + O2 9.194e-16 9.194e-16 -15.036 -15.036 0.000 Si 1.661e-05 H4SiO4 1.525e-05 1.525e-05 -4.817 -4.817 0.000 H3SiO4- 1.356e-06 1.352e-06 -5.868 -5.869 -0.001 @@ -1704,12 +1704,12 @@ Si 1.661e-05 Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 Chalcedony -1.27 -4.82 -3.55 SiO2 Gibbsite -0.38 7.67 8.05 Al(OH)3 - H2(g) -35.87 -39.02 -3.15 H2 + H2(g) -35.52 -38.67 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -3.97 -3.10 0.88 KAlSi3O8 K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.46 -14.35 -2.89 O2 + O2(g) -12.14 -15.04 -2.89 O2 Quartz -0.84 -4.82 -3.98 SiO2 SiO2(a) -2.10 -4.82 -2.71 SiO2 @@ -1756,7 +1756,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 ----------------------------Description of solution---------------------------- pH = 9.035 Charge balance - pe = 8.801 Adjusted to redox equilibrium + pe = -3.377 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1766,9 +1766,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 1.394e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Electrical balance (eq) = -9.982e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550628e+01 @@ -1786,13 +1786,13 @@ Al 5.987e-07 Al(OH)2+ 1.837e-12 1.828e-12 -11.736 -11.738 -0.002 AlOH+2 2.194e-16 2.153e-16 -15.659 -15.667 -0.008 Al+3 2.087e-20 2.001e-20 -19.681 -19.699 -0.018 -H(0) 3.011e-39 - H2 1.505e-39 1.505e-39 -38.822 -38.822 0.000 +H(0) 6.853e-15 + H2 3.426e-15 3.426e-15 -14.465 -14.465 0.000 K 1.600e-05 K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 KOH 5.981e-11 5.981e-11 -10.223 -10.223 0.000 -O(0) 3.679e-15 - O2 1.840e-15 1.840e-15 -14.735 -14.735 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.450 -63.450 0.000 Si 3.260e-05 H4SiO4 2.809e-05 2.809e-05 -4.551 -4.551 0.000 H3SiO4- 4.508e-06 4.487e-06 -5.346 -5.348 -0.002 @@ -1805,12 +1805,12 @@ Si 3.260e-05 Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 Chalcedony -1.00 -4.55 -3.55 SiO2 Gibbsite -0.64 7.41 8.05 Al(OH)3 - H2(g) -35.67 -38.82 -3.15 H2 + H2(g) -11.32 -14.47 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.84 -14.74 -2.89 O2 + O2(g) -60.56 -63.45 -2.89 O2 Quartz -0.57 -4.55 -3.98 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2 @@ -1843,7 +1843,7 @@ Phase SI log IAP log KT Initial Final Delta Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 1.020e-05 1.020e-05 +K-mica -0.00 12.97 12.97 0.000e+00 1.020e-05 1.020e-05 Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 -----------------------------Solution composition------------------------------ @@ -1857,7 +1857,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 ----------------------------Description of solution---------------------------- pH = 9.072 Charge balance - pe = 9.300 Adjusted to redox equilibrium + pe = 8.474 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1867,7 +1867,7 @@ 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) = 4.726e-14 + Electrical balance (eq) = 6.260e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -1887,13 +1887,13 @@ Al 3.349e-07 Al(OH)2+ 8.654e-13 8.607e-13 -12.063 -12.065 -0.002 AlOH+2 9.510e-17 9.305e-17 -16.022 -16.031 -0.009 Al+3 8.332e-21 7.937e-21 -20.079 -20.100 -0.021 -H(0) 2.557e-40 - H2 1.278e-40 1.278e-40 -39.893 -39.893 0.000 +H(0) 1.145e-38 + H2 5.723e-39 5.723e-39 -38.242 -38.242 0.000 K 2.180e-05 K+ 2.180e-05 2.168e-05 -4.662 -4.664 -0.002 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 5.102e-13 - O2 2.551e-13 2.551e-13 -12.593 -12.593 0.000 +O(0) 2.545e-16 + O2 1.273e-16 1.273e-16 -15.895 -15.895 0.000 Si 6.434e-05 H4SiO4 5.475e-05 5.475e-05 -4.262 -4.262 0.000 H3SiO4- 9.581e-06 9.529e-06 -5.019 -5.021 -0.002 @@ -1906,12 +1906,12 @@ Si 6.434e-05 Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -36.74 -39.89 -3.15 H2 + H2(g) -35.09 -38.24 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -9.70 -12.59 -2.89 O2 + O2(g) -13.00 -15.90 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1958,7 +1958,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.225 Charge balance - pe = 8.804 Adjusted to redox equilibrium + pe = 8.396 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 6 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -1968,9 +1968,9 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -3.256e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Electrical balance (eq) = 5.254e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 16 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -1988,13 +1988,13 @@ Al 1.812e-07 Al(OH)2+ 2.313e-13 2.295e-13 -12.636 -12.639 -0.003 AlOH+2 1.797e-17 1.744e-17 -16.745 -16.759 -0.013 Al+3 1.118e-21 1.045e-21 -20.951 -20.981 -0.029 -H(0) 1.238e-39 - H2 6.191e-40 6.191e-40 -39.208 -39.208 0.000 +H(0) 8.086e-39 + H2 4.043e-39 4.043e-39 -38.393 -38.393 0.000 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000 -O(0) 2.175e-14 - O2 1.087e-14 1.087e-14 -13.964 -13.964 0.000 +O(0) 5.100e-16 + O2 2.550e-16 2.550e-16 -15.593 -15.593 0.000 Si 1.282e-04 H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000 H3SiO4- 2.560e-05 2.540e-05 -4.592 -4.595 -0.003 @@ -2007,12 +2007,12 @@ Si 1.282e-04 Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 Gibbsite -1.35 6.69 8.05 Al(OH)3 - H2(g) -36.06 -39.21 -3.15 H2 + H2(g) -35.24 -38.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -1.29 -0.42 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -11.07 -13.96 -2.89 O2 + O2(g) -12.70 -15.59 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 SiO2(a) -1.28 -3.99 -2.71 SiO2 @@ -2045,7 +2045,7 @@ Phase SI log IAP log KT Initial Final Delta Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00 K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 +K-mica -0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2059,7 +2059,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.305 Charge balance - pe = 8.570 Adjusted to redox equilibrium + pe = -3.515 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 8 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2069,9 +2069,9 @@ 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) = -3.173e-14 + Electrical balance (eq) = -3.071e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 17 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2089,13 +2089,13 @@ Al 1.179e-07 Al(OH)2+ 1.044e-13 1.034e-13 -12.981 -12.985 -0.004 AlOH+2 6.796e-18 6.543e-18 -17.168 -17.184 -0.016 Al+3 3.554e-22 3.267e-22 -21.449 -21.486 -0.037 -H(0) 2.523e-39 - H2 1.261e-39 1.261e-39 -38.899 -38.899 0.000 +H(0) 3.732e-15 + H2 1.866e-15 1.866e-15 -14.729 -14.729 0.000 K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 KOH 4.620e-10 4.620e-10 -9.335 -9.335 0.000 -O(0) 5.240e-15 - O2 2.620e-15 2.620e-15 -14.582 -14.582 0.000 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.922 -62.922 0.000 Si 2.001e-04 H4SiO4 1.539e-04 1.539e-04 -3.813 -3.813 0.000 H3SiO4- 4.620e-05 4.576e-05 -4.335 -4.339 -0.004 @@ -2108,12 +2108,12 @@ Si 2.001e-04 Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 Chalcedony -0.26 -3.81 -3.55 SiO2 Gibbsite -1.62 6.43 8.05 Al(OH)3 - H2(g) -35.75 -38.90 -3.15 H2 + H2(g) -11.58 -14.73 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.76 0.11 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 - O2(g) -11.69 -14.58 -2.89 O2 + O2(g) -60.03 -62.92 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 SiO2(a) -1.10 -3.81 -2.71 SiO2 @@ -2160,7 +2160,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.912 Adjusted to redox equilibrium + pe = 8.438 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2170,7 +2170,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.599e-18 + Electrical balance (eq) = -8.210e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110123e+02 @@ -2190,13 +2190,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 3.527e-40 - H2 1.764e-40 1.764e-40 -39.754 -39.754 0.000 +H(0) 3.143e-39 + H2 1.571e-39 1.572e-39 -38.804 -38.804 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) 2.680e-13 - O2 1.340e-13 1.340e-13 -12.873 -12.873 0.000 +O(0) 3.376e-15 + O2 1.688e-15 1.688e-15 -14.773 -14.773 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 @@ -2209,12 +2209,12 @@ 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) -36.60 -39.75 -3.15 H2 + H2(g) -35.65 -38.80 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.98 -12.87 -2.89 O2 + O2(g) -11.88 -14.77 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -2434,7 +2434,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 11.072 Adjusted to redox equilibrium + pe = 11.181 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2446,7 +2446,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 34 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2464,13 +2464,13 @@ Al 1.266e-09 Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 Al+3 5.375e-15 5.356e-15 -14.270 -14.271 -0.001 -H(0) 1.016e-39 - H2 5.080e-40 5.080e-40 -39.294 -39.294 0.000 +H(0) 6.137e-40 + H2 3.068e-40 3.068e-40 -39.513 -39.513 0.000 K 1.266e-09 K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 KOH 4.390e-17 4.390e-17 -16.358 -16.358 0.000 -O(0) 3.230e-14 - O2 1.615e-14 1.615e-14 -13.792 -13.792 0.000 +O(0) 8.855e-14 + O2 4.427e-14 4.427e-14 -13.354 -13.354 0.000 Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 @@ -2483,12 +2483,12 @@ Si 3.797e-09 Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 Chalcedony -4.87 -8.42 -3.55 SiO2 Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -21.31 -20.43 0.88 KAlSi3O8 K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -10.90 -13.79 -2.89 O2 + O2(g) -10.46 -13.35 -2.89 O2 Quartz -4.44 -8.42 -3.98 SiO2 SiO2(a) -5.71 -8.42 -2.71 SiO2 @@ -2532,7 +2532,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.003 Charge balance - pe = 11.083 Adjusted to redox equilibrium + pe = 11.175 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2562,13 +2562,13 @@ Al 1.392e-08 Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 -0.000 AlOH+2 5.749e-12 5.740e-12 -11.240 -11.241 -0.001 Al+3 5.755e-14 5.734e-14 -13.240 -13.242 -0.002 -H(0) 9.530e-40 - H2 4.765e-40 4.765e-40 -39.322 -39.322 0.000 +H(0) 6.231e-40 + H2 3.116e-40 3.116e-40 -39.506 -39.506 0.000 K 1.392e-08 K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 KOH 4.862e-16 4.862e-16 -15.313 -15.313 0.000 -O(0) 3.672e-14 - O2 1.836e-14 1.836e-14 -13.736 -13.736 0.000 +O(0) 8.589e-14 + O2 4.295e-14 4.295e-14 -13.367 -13.367 0.000 Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 -0.000 @@ -2581,12 +2581,12 @@ Si 4.176e-08 Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 Chalcedony -3.83 -7.38 -3.55 SiO2 Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.17 -39.32 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -16.10 -15.22 0.88 KAlSi3O8 K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -10.84 -13.74 -2.89 O2 + O2(g) -10.47 -13.37 -2.89 O2 Quartz -3.40 -7.38 -3.98 SiO2 SiO2(a) -4.67 -7.38 -2.71 SiO2 @@ -2616,7 +2616,7 @@ A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 9.936e-08 9.936e-08 +Gibbsite 0.00 8.05 8.05 0.000e+00 9.936e-08 9.936e-08 K-mica -7.59 5.38 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 @@ -2631,7 +2631,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.210 Charge balance - pe = 10.845 Adjusted to redox equilibrium + pe = 10.965 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2661,13 +2661,13 @@ Al 4.111e-08 Al(OH)2+ 5.374e-10 5.372e-10 -9.270 -9.270 -0.000 AlOH+2 4.233e-12 4.224e-12 -11.373 -11.374 -0.001 Al+3 2.634e-14 2.621e-14 -13.579 -13.582 -0.002 -H(0) 1.100e-39 - H2 5.498e-40 5.498e-40 -39.260 -39.260 0.000 +H(0) 6.305e-40 + H2 3.153e-40 3.153e-40 -39.501 -39.501 0.000 K 1.405e-07 K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 KOH 7.899e-15 7.899e-15 -14.102 -14.102 0.000 -O(0) 2.758e-14 - O2 1.379e-14 1.379e-14 -13.860 -13.860 0.000 +O(0) 8.389e-14 + O2 4.194e-14 4.194e-14 -13.377 -13.377 0.000 Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.997 -0.000 @@ -2679,13 +2679,13 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.11 -39.26 -3.15 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -36.35 -39.50 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 K-mica -7.59 5.38 12.97 KAl3Si3O10(OH)2 Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -10.97 -13.86 -2.89 O2 + O2(g) -10.48 -13.38 -2.89 O2 Quartz -2.40 -6.38 -3.98 SiO2 SiO2(a) -3.66 -6.38 -2.71 SiO2 @@ -2730,7 +2730,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.035 Charge balance - pe = 10.092 Adjusted to redox equilibrium + pe = 10.137 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2760,13 +2760,13 @@ Al 2.640e-07 Al(OH)2+ 8.053e-11 8.042e-11 -10.094 -10.095 -0.001 AlOH+2 9.521e-14 9.468e-14 -13.021 -13.024 -0.002 Al+3 8.906e-17 8.796e-17 -16.050 -16.056 -0.005 -H(0) 7.899e-40 - H2 3.950e-40 3.950e-40 -39.403 -39.403 0.000 +H(0) 6.420e-40 + H2 3.210e-40 3.210e-40 -39.494 -39.494 0.000 K 1.406e-06 K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 KOH 5.276e-13 5.276e-13 -12.278 -12.278 0.000 -O(0) 5.344e-14 - O2 2.672e-14 2.672e-14 -13.573 -13.573 0.000 +O(0) 8.092e-14 + O2 4.046e-14 4.046e-14 -13.393 -13.393 0.000 Si 4.218e-06 H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 H3SiO4- 6.643e-08 6.634e-08 -7.178 -7.178 -0.001 @@ -2779,12 +2779,12 @@ Si 4.218e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.25 -39.40 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -6.79 -5.91 0.88 KAlSi3O8 K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -10.68 -13.57 -2.89 O2 + O2(g) -10.50 -13.39 -2.89 O2 Quartz -1.40 -5.38 -3.98 SiO2 SiO2(a) -2.67 -5.38 -2.71 SiO2 @@ -2831,7 +2831,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 ----------------------------Description of solution---------------------------- pH = 8.990 Charge balance - pe = 9.180 Adjusted to redox equilibrium + pe = 9.226 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2861,13 +2861,13 @@ Al 6.045e-07 Al(OH)2+ 2.279e-12 2.269e-12 -11.642 -11.644 -0.002 AlOH+2 3.015e-16 2.963e-16 -15.521 -15.528 -0.008 Al+3 3.174e-20 3.052e-20 -19.498 -19.515 -0.017 -H(0) 6.471e-40 - H2 3.235e-40 3.235e-40 -39.490 -39.490 0.000 +H(0) 5.229e-40 + H2 2.614e-40 2.614e-40 -39.583 -39.583 0.000 K 1.406e-05 K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 KOH 4.742e-11 4.742e-11 -10.324 -10.324 0.000 -O(0) 7.965e-14 - O2 3.982e-14 3.982e-14 -13.400 -13.400 0.000 +O(0) 1.220e-13 + O2 6.099e-14 6.099e-14 -13.215 -13.215 0.000 Si 2.872e-05 H4SiO4 2.509e-05 2.509e-05 -4.600 -4.600 0.000 H3SiO4- 3.631e-06 3.615e-06 -5.440 -5.442 -0.002 @@ -2880,12 +2880,12 @@ Si 2.872e-05 Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 Chalcedony -1.05 -4.60 -3.55 SiO2 Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -3.09 -2.21 0.88 KAlSi3O8 K-mica -0.27 12.70 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.51 -13.40 -2.89 O2 + O2(g) -10.32 -13.21 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2934,7 +2934,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 ----------------------------Description of solution---------------------------- pH = 9.339 Charge balance - pe = 8.868 Adjusted to redox equilibrium + pe = 8.781 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -2946,7 +2946,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.113e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3199 + Iterations = 3073 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -2964,13 +2964,13 @@ 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) 5.449e-40 - H2 2.725e-40 2.725e-40 -39.565 -39.565 0.000 +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) 1.123e-13 - O2 5.615e-14 5.615e-14 -13.251 -13.251 0.000 +O(0) 5.053e-14 + O2 2.526e-14 2.526e-14 -13.598 -13.598 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 @@ -2983,12 +2983,12 @@ Si 2.533e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -10.36 -13.25 -2.89 O2 + O2(g) -10.71 -13.60 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3024,7 +3024,7 @@ F: K-mica -> K-feldspar 4.7840e+07 1.9072e-04 5.4879e+00 -3.5540e+00 Phase SI log IAP log KT Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 4.218e-05 6.361e-05 2.143e-05 +K-mica 0.00 12.97 12.97 4.218e-05 6.361e-05 2.143e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -3038,7 +3038,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 9.159 Adjusted to redox equilibrium + pe = 8.729 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99705 Activity of water = 1.000 @@ -3048,9 +3048,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.114e-10 + Electrical balance (eq) = -1.115e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1880 + Iterations = 1790 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -3068,13 +3068,13 @@ 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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.247 -40.247 0.000 +H(0) 8.224e-40 + H2 4.112e-40 4.112e-40 -39.386 -39.386 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) 2.604e-12 - O2 1.302e-12 1.302e-12 -11.885 -11.885 0.000 +O(0) 4.930e-14 + O2 2.465e-14 2.465e-14 -13.608 -13.608 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 @@ -3087,12 +3087,12 @@ 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) -37.10 -40.25 -3.15 H2 + H2(g) -36.24 -39.39 -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 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -8.99 -11.89 -2.89 O2 + O2(g) -10.72 -13.61 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 diff --git a/ex6A-B.sel b/ex6A-B.sel index b9f7bb49..a17e8d20 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 - 3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8580 -5.8610 - 4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471 - 5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 - 6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 - 7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 0.0000 -2.1175 - 8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 - 8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 - 8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406 - 8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284 - 8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4627 -8.4657 - 8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 - 8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 - 8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076 - 8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737 - 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 - 8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362 - 8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 - 8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 - 8 react 1 -99 0 14 9.3893 8.91248 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 + 2 react 1 -99 0 1 7.00609 10.3913 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8037 -10.6810 -14.6840 + 3 react 1 -99 0 1 8.2125 9.18486 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610 + 4 react 1 -99 0 1 9.10891 8.28844 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471 + 5 react 1 -99 0 1 9.3893 8.00816 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000 + 6 react 1 -99 0 1 8.35402 9.04333 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 + 7 react 1 -99 0 1 9.06998 -3.25853 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175 + 8 react 1 -99 0 1 7.03143 -1.25583 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.4530 -9.9542 -13.9572 + 8 react 1 -99 0 2 7.10578 11.4644 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6762 -12.6792 + 8 react 1 -99 0 3 7.24112 -1.23087 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406 + 8 react 1 -99 0 4 7.45138 -1.59139 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284 + 8 react 1 -99 0 5 7.71458 -2.00498 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657 + 8 react 1 -99 0 6 7.89551 9.81121 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.6658 -3.5117 -7.5147 + 8 react 1 -99 0 7 8.17803 9.60406 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0728 -2.0389 -6.0419 + 8 react 1 -99 0 8 8.48402 -2.76934 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076 + 8 react 1 -99 0 9 8.77878 8.9821 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737 + 8 react 1 -99 0 10 9.0347 -3.37712 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 + 8 react 1 -99 0 11 9.07198 8.4742 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 -0.0000 -2.1362 + 8 react 1 -99 0 12 9.2252 8.39644 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 + 8 react 1 -99 0 13 9.30457 -3.51505 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 -0.0000 -0.7607 + 8 react 1 -99 0 14 9.3893 8.43754 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 diff --git a/ex7.out b/ex7.out index c68e6489..f9771c93 100644 --- a/ex7.out +++ b/ex7.out @@ -121,7 +121,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 ----------------------------Description of solution---------------------------- pH = 6.971 Charge balance - pe = -0.661 Adjusted to redox equilibrium + pe = -0.664 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 @@ -144,8 +144,8 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 8.781e-30 - CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001 +C(-4) 9.284e-30 + CH4 9.284e-30 9.300e-30 -29.032 -29.032 0.001 C(4) 6.071e-03 HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 @@ -157,10 +157,10 @@ Ca 2.502e-03 CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 -H(0) 3.394e-16 - H2 1.697e-16 1.700e-16 -15.770 -15.770 0.001 +H(0) 3.442e-16 + H2 1.721e-16 1.724e-16 -15.764 -15.764 0.001 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.842 -60.841 0.001 + O2 0.000e+00 0.000e+00 -60.854 -60.853 0.001 ------------------------------Saturation indices------------------------------- @@ -168,11 +168,11 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -26.20 -29.06 -2.86 CH4 + CH4(g) -26.17 -29.03 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 - H2(g) -12.62 -15.77 -3.15 H2 + H2(g) -12.61 -15.76 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.95 -60.84 -2.89 O2 + O2(g) -57.96 -60.85 -2.89 O2 ------------------ End of simulation. @@ -242,7 +242,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 + Iterations = 31 Total H = 1.110146e+02 Total O = 5.552186e+01 @@ -339,7 +339,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 + Iterations = 39 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -451,7 +451,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 25 Total H = 1.110187e+02 Total O = 5.552385e+01 @@ -563,7 +563,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 37 Total H = 1.110189e+02 Total O = 5.552477e+01 @@ -675,7 +675,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 21 Total H = 1.110195e+02 Total O = 5.552819e+01 @@ -897,9 +897,9 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10 Total alkalinity (eq/kg) = 6.899e-03 Total CO2 (mol/kg) = 1.661e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.047e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 24 Total H = 1.110231e+02 Total O = 5.554219e+01 @@ -1009,9 +1009,9 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09 Total alkalinity (eq/kg) = 7.773e-03 Total CO2 (mol/kg) = 2.054e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.063e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 20 Total H = 1.110272e+02 Total O = 5.555108e+01 @@ -1121,9 +1121,9 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09 Total alkalinity (eq/kg) = 8.302e-03 Total CO2 (mol/kg) = 2.308e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.340e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 22 Total H = 1.110340e+02 Total O = 5.555897e+01 @@ -1233,9 +1233,9 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 Total alkalinity (eq/kg) = 8.570e-03 Total CO2 (mol/kg) = 2.450e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -9.496e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 19 Total H = 1.110473e+02 Total O = 5.556816e+01 @@ -1345,9 +1345,9 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08 Total alkalinity (eq/kg) = 8.694e-03 Total CO2 (mol/kg) = 2.520e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.076e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.110737e+02 Total O = 5.558262e+01 @@ -1457,9 +1457,9 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08 Total alkalinity (eq/kg) = 8.752e-03 Total CO2 (mol/kg) = 2.556e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.112e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 35 Total H = 1.111262e+02 Total O = 5.560955e+01 @@ -1927,7 +1927,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09 Total alkalinity (eq/kg) = 5.007e-03 Total CO2 (mol/kg) = 5.036e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.092e-10 + Electrical balance (eq) = -1.094e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110129e+02 @@ -2039,7 +2039,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09 Total alkalinity (eq/kg) = 5.010e-03 Total CO2 (mol/kg) = 5.135e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.181e-10 + Electrical balance (eq) = -1.180e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110133e+02 @@ -2263,9 +2263,9 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09 Total alkalinity (eq/kg) = 5.043e-03 Total CO2 (mol/kg) = 5.605e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.074e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 + Iterations = 8 Total H = 1.110160e+02 Total O = 5.552158e+01 @@ -2487,9 +2487,9 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08 Total alkalinity (eq/kg) = 5.278e-03 Total CO2 (mol/kg) = 7.416e-03 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.074e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.110264e+02 Total O = 5.552991e+01 @@ -2601,7 +2601,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110405e+02 Total O = 5.554122e+01 @@ -2823,9 +2823,9 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08 Total alkalinity (eq/kg) = 8.756e-03 Total CO2 (mol/kg) = 2.558e-02 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -3.563e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 11 Total H = 1.111262e+02 Total O = 5.560960e+01 diff --git a/ex7.sel b/ex7.sel index a3ea6e46..c3752943 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 -26.1957 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 1 react -99 -1.5000 -26.1715 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13 diff --git a/ex8.out b/ex8.out index 3285cc70..a946c200 100644 --- a/ex8.out +++ b/ex8.out @@ -89,7 +89,7 @@ Initial solution 1. Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.214e-16 + Electrical balance (eq) = 7.217e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -152,7 +152,7 @@ Initial solution 2. Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 7.292e-16 + Electrical balance (eq) = 7.257e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -414,7 +414,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -9.671e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 16 + Iterations = 17 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -2542,7 +2542,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -5.823e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -2559,17 +2559,17 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 -N(0) 4.140e-07 - N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 -N(3) 4.656e-13 - NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 +N(0) 4.144e-07 + N2 2.072e-07 2.120e-07 -6.684 -6.674 0.010 +N(3) 4.657e-13 + NO2- 4.657e-13 3.510e-13 -12.332 -12.455 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.975e-02 Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 O(0) 1.035e-06 - O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 + O2 5.173e-07 5.294e-07 -6.286 -6.276 0.010 Zn 9.549e-05 Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424 ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107 @@ -2958,10 +2958,10 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 -N(0) 1.543e-07 - N2 7.717e-08 7.897e-08 -7.113 -7.103 0.010 +N(0) 1.544e-07 + N2 7.718e-08 7.898e-08 -7.112 -7.102 0.010 N(3) 7.627e-13 - NO2- 7.627e-13 5.748e-13 -12.118 -12.241 -0.123 + NO2- 7.627e-13 5.748e-13 -12.118 -12.240 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.980e-02 @@ -3074,7 +3074,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -2.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 22 + Iterations = 24 Total H = 1.110125e+02 Total O = 5.580624e+01 @@ -3090,18 +3090,18 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 - NH3 0.000e+00 0.000e+00 -56.766 -56.756 0.010 -N(0) 1.112e-07 - N2 5.562e-08 5.691e-08 -7.255 -7.245 0.010 -N(3) 8.992e-13 - NO2- 8.992e-13 6.777e-13 -12.046 -12.169 -0.123 + NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 +N(0) 1.111e-07 + N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010 +N(3) 8.990e-13 + NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.982e-02 Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010 -O(0) 2.775e-07 - O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 +O(0) 2.777e-07 + O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010 Zn 7.501e-05 Zn+2 7.458e-05 2.808e-05 -4.127 -4.552 -0.424 ZnOH+ 3.927e-07 3.069e-07 -6.406 -6.513 -0.107 @@ -3116,7 +3116,7 @@ Zn 7.501e-05 Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.62 -42.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.98 -7.24 -3.26 N2 + N2(g) -3.99 -7.25 -3.26 N2 NH3(g) -58.53 -56.76 1.77 NH3 O2(g) -3.96 -6.85 -2.89 O2 Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 @@ -3207,7 +3207,7 @@ Hfo_w Temperature (deg C) = 25.000 Electrical balance (eq) = -2.514e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 22 + Iterations = 23 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3222,19 +3222,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.596 -54.724 -0.128 - NH3 0.000e+00 0.000e+00 -56.728 -56.718 0.010 -N(0) 8.048e-08 - N2 4.024e-08 4.118e-08 -7.395 -7.385 0.010 -N(3) 1.061e-12 - NO2- 1.061e-12 7.997e-13 -11.974 -12.097 -0.123 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 + NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 +N(0) 7.993e-08 + N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 +N(3) 1.060e-12 + NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 N(5) 1.000e-01 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 Na 9.985e-02 Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 -O(0) 1.993e-07 - O2 9.965e-08 1.020e-07 -7.002 -6.992 0.010 +O(0) 1.998e-07 + O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 Zn 6.245e-05 Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 @@ -3490,8 +3490,8 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 -N(0) 4.142e-08 - N2 2.071e-08 2.119e-08 -7.684 -7.674 0.010 +N(0) 4.145e-08 + N2 2.073e-08 2.121e-08 -7.684 -7.674 0.010 N(3) 1.473e-12 NO2- 1.473e-12 1.110e-12 -11.832 -11.955 -0.123 N(5) 1.000e-01 @@ -3500,7 +3500,7 @@ Na 9.991e-02 Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 O(0) 1.035e-07 - O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 + O2 5.173e-08 5.293e-08 -7.286 -7.276 0.010 Zn 3.750e-05 Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 diff --git a/ex8.sel b/ex8.sel index 4825289d..0c06233f 100644 --- a/ex8.sel +++ b/ex8.sel @@ -20,8 +20,8 @@ 20 react 2 -99 0 1 6.25 13.666 9.3651e-05 1.7815e-06 4.4782e-06 21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06 22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06 - 23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06 - 24 react 2 -99 0 1 7.25 12.5229 6.1786e-05 3.2572e-05 4.9732e-06 + 23 react 2 -99 0 1 7 12.8089 7.4581e-05 2.0039e-05 4.9534e-06 + 24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06 25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06 26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06 27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06 diff --git a/ex9.out b/ex9.out index f02eed34..a4866b0d 100644 --- a/ex9.out +++ b/ex9.out @@ -176,7 +176,7 @@ Initial solution 1. Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = -1.911e-18 + Electrical balance (eq) = -2.153e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 @@ -264,7 +264,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.664e-16 + Electrical balance (eq) = 8.585e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 Total H = 1.110124e+02 @@ -361,7 +361,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 8.619e-16 + Electrical balance (eq) = 8.550e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -458,7 +458,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 9.464e-16 + Electrical balance (eq) = 9.284e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -555,7 +555,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.880e-15 + Electrical balance (eq) = 6.862e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -652,7 +652,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.883e-15 + Electrical balance (eq) = 6.869e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -749,7 +749,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.879e-15 + Electrical balance (eq) = 6.866e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -846,7 +846,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.881e-15 + Electrical balance (eq) = 6.867e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -943,7 +943,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 6.885e-15 + Electrical balance (eq) = 6.865e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -1040,7 +1040,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.284e-14 + Electrical balance (eq) = 5.282e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1137,7 +1137,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.594e-14 + Electrical balance (eq) = 5.592e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1234,7 +1234,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 - Electrical balance (eq) = 5.636e-14 + Electrical balance (eq) = 5.634e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02