From ab922cc5e5efe7b3c45b19854917493c355facb8 Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Wed, 23 Nov 2011 18:19:23 +0000 Subject: [PATCH] Latest examples. PR nearly done. Extra prints for gases, temperature format changed slightly. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5815 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- ex1.out | 4 +- ex10.out | 14 +- ex11.out | 72 ++--- ex12.sel | 2 +- ex12a.sel | 12 +- ex13a.out | 12 +- ex13b.out | 12 +- ex13c.out | 12 +- ex14.out | 130 ++++----- ex15.out | 80 +++--- ex16.out | 8 +- ex17.out | 8 +- ex18.out | 8 +- ex2.out | 780 +++++++++++++++++++++++++++--------------------------- ex2.sel | 24 +- ex3.out | 40 +-- ex4.out | 12 +- ex5.out | 84 +++--- ex6.out | 376 +++++++++++++------------- ex7.out | 190 ++++++------- ex8.out | 268 +++++++++---------- ex9.out | 92 +++---- 22 files changed, 1126 insertions(+), 1114 deletions(-) diff --git a/ex1.out b/ex1.out index 5ab1b65d..d9e4f0d8 100644 --- a/ex1.out +++ b/ex1.out @@ -127,7 +127,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979) Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.180e-03 Total CO2 (mol/kg) = 2.180e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 @@ -279,7 +279,7 @@ U(6) 1.437e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.84 -5.20 -4.36 CaSO4 Aragonite 0.61 -7.72 -8.34 CaCO3 diff --git a/ex10.out b/ex10.out index 389ea1a2..434f7bd3 100644 --- a/ex10.out +++ b/ex10.out @@ -126,7 +126,7 @@ Initial solution 1. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 7.068e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -161,7 +161,7 @@ O(0) 1.243e-38 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite 1.17 -7.17 -8.34 CaCO3 Calcite 1.31 -7.17 -8.48 CaCO3 @@ -184,10 +184,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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------------------------------ @@ -207,7 +207,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.108e-02 Total CO2 (mol/kg) = 5.392e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.940e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 @@ -242,7 +242,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 diff --git a/ex11.out b/ex11.out index 452b87fa..492f133b 100644 --- a/ex11.out +++ b/ex11.out @@ -86,7 +86,7 @@ Initial solution 0. CaCl2 Total alkalinity (eq/kg) = 1.156e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 4.099e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 @@ -113,7 +113,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -142,7 +142,7 @@ Initial solution 1. Initial solution for column Total alkalinity (eq/kg) = -9.547e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -8.377e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -172,7 +172,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -234,7 +234,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 3.103e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 9.601e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 8 @@ -267,7 +267,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -336,7 +336,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -9.547e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.321e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -373,7 +373,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -438,7 +438,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -3.748e-20 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.960e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 @@ -468,7 +468,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -532,7 +532,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -1.003e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 3.548e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 @@ -562,7 +562,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -628,7 +628,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 7.069e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 3.087e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 @@ -661,7 +661,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -723,7 +723,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 1.156e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 4.099e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 @@ -750,7 +750,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -811,7 +811,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 1.156e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 4.099e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 0 @@ -838,7 +838,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -912,7 +912,7 @@ Initial solution 1. Initial solution for column Total alkalinity (eq/kg) = -9.547e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -8.377e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -942,7 +942,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -1003,7 +1003,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -9.547e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.325e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -1040,7 +1040,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -1091,7 +1091,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -9.547e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.325e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -1128,7 +1128,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -1378,7 +1378,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -7.546e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.566e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 @@ -1417,7 +1417,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -1668,7 +1668,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 1.821e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.884e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 @@ -1707,7 +1707,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -1960,7 +1960,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 2.737e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 3.043e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 @@ -2002,7 +2002,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -2255,7 +2255,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 7.177e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 9.758e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 @@ -2297,7 +2297,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -2550,7 +2550,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = -1.989e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 7.774e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 @@ -2592,7 +2592,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -2845,7 +2845,7 @@ X 1.100e-03 mol Total alkalinity (eq/kg) = 2.194e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.160e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 @@ -2887,7 +2887,7 @@ O(0) 5.352e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O diff --git a/ex12.sel b/ex12.sel index fc84cc00..bdff5440 100644 --- a/ex12.sel +++ b/ex12.sel @@ -34,7 +34,7 @@ 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 11.5 2.090811414205e-05 2.090810331640e-05 2.399997909200e+01 2.044715368548e-02 - 12.5 2.951795282278e-04 2.951793938631e-04 2.399970482062e+01 7.995922685941e-02 + 12.5 2.951795282278e-04 2.951793938632e-04 2.399970482062e+01 7.995922685941e-02 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 diff --git a/ex12a.sel b/ex12a.sel index 8dc8329e..3c1245fa 100644 --- a/ex12a.sel +++ b/ex12a.sel @@ -20,10 +20,10 @@ 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 - 1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04 + 1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465524e-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 4.959925523711e-05 -3.731213350981e-05 - 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596726e-05 -1.979378199420e-05 + 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 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 @@ -109,11 +109,11 @@ 0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866213e-05 0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01 1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01 - 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365532e-06 5.528630608452e-05 + 1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365518e-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 3.202792359621e-06 1.472462813059e-05 - 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00 + 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030595e+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 5.217033543663e-06 -3.888438053037e-06 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00 @@ -128,7 +128,7 @@ 6.83333 5.227158932778e-05 5.227159943951e-05 2.399994772825e+01 1.244558376472e-01 7.16667 1.720693829075e-05 1.720694188205e-05 2.399998279298e+01 8.077556918093e-02 7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09 - 7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557118e-02 + 7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557119e-02 8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02 8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11 8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03 diff --git a/ex13a.out b/ex13a.out index f08159bb..d4b0ab82 100644 --- a/ex13a.out +++ b/ex13a.out @@ -62,7 +62,7 @@ Initial solution 0. Total alkalinity (eq/kg) = 4.551e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -91,7 +91,7 @@ O(0) 5.111e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -146,7 +146,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -173,7 +173,7 @@ O(0) 5.112e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -231,7 +231,7 @@ X 1.000e-03 mol Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -265,7 +265,7 @@ O(0) 5.112e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O diff --git a/ex13b.out b/ex13b.out index 4a08750c..d94f0699 100644 --- a/ex13b.out +++ b/ex13b.out @@ -62,7 +62,7 @@ Initial solution 0. Total alkalinity (eq/kg) = 4.551e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -91,7 +91,7 @@ O(0) 5.111e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -146,7 +146,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -173,7 +173,7 @@ O(0) 5.112e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -231,7 +231,7 @@ X 1.000e-03 mol Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -265,7 +265,7 @@ O(0) 5.112e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O diff --git a/ex13c.out b/ex13c.out index 41194c5c..363fd29a 100644 --- a/ex13c.out +++ b/ex13c.out @@ -62,7 +62,7 @@ Initial solution 0. Total alkalinity (eq/kg) = 4.551e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -91,7 +91,7 @@ O(0) 5.111e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -146,7 +146,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -173,7 +173,7 @@ O(0) 5.112e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -231,7 +231,7 @@ X 1.000e-03 mol Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -265,7 +265,7 @@ O(0) 5.112e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O diff --git a/ex14.out b/ex14.out index 93d4056c..47469643 100644 --- a/ex14.out +++ b/ex14.out @@ -83,7 +83,7 @@ Initial solution 1. Brine Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.333e-03 Total CO2 (mol/kg) = 3.960e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.245e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 @@ -168,7 +168,7 @@ S(6) 4.725e-03 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.01 -4.37 -4.36 CaSO4 Aragonite 0.35 -7.98 -8.34 CaCO3 @@ -241,10 +241,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.441e-03 Total CO2 (mol/kg) = 3.514e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.252e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 @@ -352,7 +352,7 @@ S(6) 4.725e-03 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.01 -4.37 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -508,7 +508,7 @@ Initial solution 0. 20 x precipitation Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.170e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -578,7 +578,7 @@ S(6) 2.351e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -3.14 -7.50 -4.36 CaSO4 Aragonite -7.91 -16.24 -8.34 CaCO3 @@ -622,11 +622,11 @@ Using pure phase assemblage 0. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 -Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 +Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 +Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 -----------------------------Solution composition------------------------------ @@ -648,7 +648,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.057e-03 Total CO2 (mol/kg) = 7.120e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.213e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -718,7 +718,7 @@ S(6) 2.351e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.48 -6.84 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -800,10 +800,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 5.212e-02 5.085e-02 -1.272e-03 -Dolomite 0.00 -17.09 -17.09 1.576e+00 1.575e+00 -1.774e-04 +Calcite 0.00 -8.48 -8.48 5.212e-02 5.085e-02 -1.272e-03 +Dolomite 0.00 -17.09 -17.09 1.576e+00 1.575e+00 -1.774e-04 ------------------------------Surface composition------------------------------ @@ -867,7 +867,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 9.399e-03 Total CO2 (mol/kg) = 8.747e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -8.721e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 Iterations = 13 @@ -952,7 +952,7 @@ S(6) 2.350e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -4.53 -8.89 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -1023,10 +1023,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 ------------------------------Surface composition------------------------------ @@ -1090,7 +1090,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 8.564e-03 Total CO2 (mol/kg) = 8.341e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -6.232e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.34 Iterations = 11 @@ -1175,7 +1175,7 @@ S(6) 2.347e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -4.11 -8.47 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -1246,10 +1246,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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------------------------------ @@ -1313,7 +1313,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 8.078e-03 Total CO2 (mol/kg) = 8.097e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -5.959e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.35 Iterations = 11 @@ -1398,7 +1398,7 @@ S(6) 2.318e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -3.64 -8.00 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -1469,10 +1469,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04 +Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 +Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04 ------------------------------Surface composition------------------------------ @@ -1536,7 +1536,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 7.379e-03 Total CO2 (mol/kg) = 7.720e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -6.390e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41 Iterations = 12 @@ -1621,7 +1621,7 @@ S(6) 2.072e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -3.11 -7.47 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 @@ -1692,10 +1692,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 -5.456e-05 +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 -5.456e-05 ------------------------------Surface composition------------------------------ @@ -1759,7 +1759,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.402e-03 Total CO2 (mol/kg) = 7.229e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.426e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 Iterations = 9 @@ -1844,7 +1844,7 @@ S(6) 1.889e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.72 -7.08 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 @@ -1915,10 +1915,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 1.153e-06 +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 1.153e-06 ------------------------------Surface composition------------------------------ @@ -1982,7 +1982,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.091e-03 Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -5.811e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 10 @@ -2067,7 +2067,7 @@ S(6) 2.190e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.55 -6.91 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 @@ -2138,10 +2138,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 ------------------------------Surface composition------------------------------ @@ -2205,7 +2205,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.055e-03 Total CO2 (mol/kg) = 7.115e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -6.682e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 10 @@ -2290,7 +2290,7 @@ S(6) 2.323e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.50 -6.86 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 @@ -2361,10 +2361,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 1.465e-06 +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 1.465e-06 ------------------------------Surface composition------------------------------ @@ -2428,7 +2428,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.052e-03 Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -6.135e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -2513,7 +2513,7 @@ S(6) 2.347e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 @@ -2584,10 +2584,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 1.206e-06 +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 1.206e-06 ------------------------------Surface composition------------------------------ @@ -2651,7 +2651,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.053e-03 Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 6.004e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 @@ -2736,7 +2736,7 @@ S(6) 2.351e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 @@ -2807,10 +2807,10 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 ------------------------------Surface composition------------------------------ @@ -2874,7 +2874,7 @@ X 1.000e+00 mol Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.053e-03 Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.225e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 @@ -2959,7 +2959,7 @@ S(6) 2.351e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 diff --git a/ex15.out b/ex15.out index 847e4300..605f5788 100644 --- a/ex15.out +++ b/ex15.out @@ -62,7 +62,7 @@ Initial solution 0. Pulse solution with NTA and cobalt Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.539e-05 Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.954e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 Iterations = 6 @@ -114,7 +114,7 @@ O(0) 6.250e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -158,7 +158,7 @@ Initial solution 1. Background solution initially filling column Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.414e-07 Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 4 @@ -194,7 +194,7 @@ O(0) 6.250e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -318,7 +318,7 @@ Using solution 10. Background solution initially filling column Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.414e-07 Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 10 @@ -348,7 +348,7 @@ O(0) 6.250e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -417,7 +417,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.414e-07 Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 10 @@ -466,7 +466,7 @@ O(0) 6.250e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -535,7 +535,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.439e-06 Total CO2 (mol/kg) = 1.541e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.646e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 Iterations = 25 @@ -584,7 +584,7 @@ O(0) 6.141e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -653,7 +653,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.603e-06 Total CO2 (mol/kg) = 2.330e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.954e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 Iterations = 21 @@ -702,7 +702,7 @@ O(0) 6.059e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -771,7 +771,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.227e-06 Total CO2 (mol/kg) = 2.638e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.954e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 Iterations = 51 @@ -820,7 +820,7 @@ O(0) 6.027e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -866,7 +866,7 @@ Initial solution 0. New infilling solution, same as background solution Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.414e-07 Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 4 @@ -902,7 +902,7 @@ O(0) 6.250e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -953,7 +953,7 @@ Using solution 10. Solution after simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.227e-06 Total CO2 (mol/kg) = 2.638e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.954e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 Iterations = 0 @@ -1002,7 +1002,7 @@ O(0) 6.027e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1071,7 +1071,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.229e-05 Total CO2 (mol/kg) = 2.855e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.954e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 Iterations = 49 @@ -1120,7 +1120,7 @@ O(0) 6.005e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1189,7 +1189,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.418e-05 Total CO2 (mol/kg) = 2.617e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -4.697e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 47 @@ -1238,7 +1238,7 @@ O(0) 6.029e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1307,7 +1307,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.435e-05 Total CO2 (mol/kg) = 2.207e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.384e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 18 @@ -1356,7 +1356,7 @@ O(0) 6.072e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1425,7 +1425,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.265e-05 Total CO2 (mol/kg) = 1.847e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 19 @@ -1474,7 +1474,7 @@ O(0) 6.109e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1543,7 +1543,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.478e-06 Total CO2 (mol/kg) = 1.473e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 50 @@ -1592,7 +1592,7 @@ O(0) 6.148e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1661,7 +1661,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.102e-06 Total CO2 (mol/kg) = 1.132e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 50 @@ -1710,7 +1710,7 @@ O(0) 6.184e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1779,7 +1779,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.419e-06 Total CO2 (mol/kg) = 8.578e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 20 @@ -1828,7 +1828,7 @@ O(0) 6.212e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -1897,7 +1897,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.709e-06 Total CO2 (mol/kg) = 6.715e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 22 @@ -1946,7 +1946,7 @@ O(0) 6.232e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -2015,7 +2015,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.065e-07 Total CO2 (mol/kg) = 5.676e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 23 @@ -2064,7 +2064,7 @@ O(0) 6.242e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -2133,7 +2133,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.997e-07 Total CO2 (mol/kg) = 5.197e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 23 @@ -2182,7 +2182,7 @@ O(0) 6.247e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) @@ -2251,7 +2251,7 @@ Kinetics 10. Kinetics defined in simulation 3. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.359e-07 Total CO2 (mol/kg) = 5.005e-07 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.387e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 Iterations = 23 @@ -2300,7 +2300,7 @@ O(0) 6.249e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) diff --git a/ex16.out b/ex16.out index 4f44e912..8ea0d22e 100644 --- a/ex16.out +++ b/ex16.out @@ -85,7 +85,7 @@ Initial solution 1. Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.825e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Iterations = 7 @@ -154,7 +154,7 @@ Si 2.730e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -4.84 -9.20 -4.36 CaSO4 Aragonite -3.44 -11.78 -8.34 CaCO3 @@ -201,7 +201,7 @@ Initial solution 2. Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.199e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 Iterations = 6 @@ -270,7 +270,7 @@ Si 4.100e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -3.99 -8.35 -4.36 CaSO4 Aragonite -1.92 -10.26 -8.34 CaCO3 diff --git a/ex17.out b/ex17.out index 7557a350..5811fc98 100644 --- a/ex17.out +++ b/ex17.out @@ -95,7 +95,7 @@ Initial solution 1. Black Sea water Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.625e-04 Total CO2 (mol/kg) = 8.284e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.240e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 5 @@ -164,7 +164,7 @@ S(6) 1.527e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.16 -5.52 -4.36 CaSO4 Aragonite -0.15 -8.49 -8.34 CaCO3 @@ -204,7 +204,7 @@ Initial solution 2. Composition during halite precipitation Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -9.195e-06 Total CO2 (mol/kg) = 7.019e-06 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 4.491e-02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 10 @@ -262,7 +262,7 @@ S(6) 8.986e-01 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) CH4(g) -49.53 -52.39 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 diff --git a/ex18.out b/ex18.out index 626963d8..4448edc3 100644 --- a/ex18.out +++ b/ex18.out @@ -124,7 +124,7 @@ Initial solution 1. Recharge number 3 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.016e-03 Total CO2 (mol/kg) = 4.300e-03 - Temperature (deg C) = 9.900 + Temperature (deg C) = 9.90 Electrical balance (eq) = 1.061e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Iterations = 8 @@ -202,7 +202,7 @@ S(6) 1.600e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(283 K, 1 atm) Anhydrite -2.76 -7.09 -4.34 CaSO4 Aragonite -0.21 -8.46 -8.25 CaCO3 @@ -247,7 +247,7 @@ Initial solution 2. Mysse Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.258e-03 Total CO2 (mol/kg) = 6.870e-03 - Temperature (deg C) = 63.000 + Temperature (deg C) = 63.00 Electrical balance (eq) = 3.242e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.20 Iterations = 8 @@ -339,7 +339,7 @@ S(6) 1.986e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(336 K, 1 atm) Anhydrite -0.14 -4.85 -4.71 CaSO4 Aragonite 0.18 -8.49 -8.67 CaCO3 diff --git a/ex2.out b/ex2.out index 8086d199..9fde79b9 100644 --- a/ex2.out +++ b/ex2.out @@ -65,7 +65,7 @@ Initial solution 1. Pure water Total alkalinity (eq/kg) = 1.082e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 @@ -87,7 +87,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O @@ -107,10 +107,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.58 -4.36 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 +Anhydrite -0.22 -4.58 -4.36 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 -----------------------------Solution composition------------------------------ @@ -131,7 +131,7 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -167,7 +167,7 @@ S(6) 1.564e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.22 -4.58 -4.36 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O @@ -187,10 +187,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 +Anhydrite -0.22 -4.58 -4.37 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 -----------------------------Solution composition------------------------------ @@ -211,7 +211,7 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 26.000 + Temperature (deg C) = 26.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -247,7 +247,7 @@ S(6) 1.569e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(299 K, 1 atm) Anhydrite -0.22 -4.58 -4.37 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O @@ -267,10 +267,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 +Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 -----------------------------Solution composition------------------------------ @@ -291,7 +291,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 27.000 + Temperature (deg C) = 27.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -327,7 +327,7 @@ S(6) 1.574e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(300 K, 1 atm) Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -347,10 +347,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 +Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 -----------------------------Solution composition------------------------------ @@ -371,7 +371,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 28.000 + Temperature (deg C) = 28.00 Electrical balance (eq) = -1.006e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -407,7 +407,7 @@ S(6) 1.579e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(301 K, 1 atm) Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -427,10 +427,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.20 -4.58 -4.38 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 +Anhydrite -0.20 -4.58 -4.38 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 -----------------------------Solution composition------------------------------ @@ -451,7 +451,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 29.000 + Temperature (deg C) = 29.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -487,7 +487,7 @@ S(6) 1.584e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(302 K, 1 atm) Anhydrite -0.20 -4.58 -4.38 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -507,10 +507,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -531,7 +531,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 30.000 + Temperature (deg C) = 30.00 Electrical balance (eq) = -9.775e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -567,7 +567,7 @@ S(6) 1.588e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(303 K, 1 atm) Anhydrite -0.20 -4.58 -4.39 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -587,10 +587,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.19 -4.58 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.19 -4.58 -4.39 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -611,7 +611,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 31.000 + Temperature (deg C) = 31.00 Electrical balance (eq) = -1.014e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 @@ -647,7 +647,7 @@ S(6) 1.592e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(304 K, 1 atm) Anhydrite -0.19 -4.58 -4.39 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -667,10 +667,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.19 -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 +Anhydrite -0.19 -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 -----------------------------Solution composition------------------------------ @@ -682,7 +682,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.975 Charge balance - pe = 10.210 Adjusted to redox equilibrium + pe = 10.211 Adjusted to redox equilibrium Specific Conductance (uS/cm, 32 oC) = 2515 Density (g/cm3) = 0.99721 Activity of water = 1.000 @@ -691,7 +691,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 32.000 + Temperature (deg C) = 32.00 Electrical balance (eq) = -9.896e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -711,14 +711,14 @@ 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) 5.586e-38 - H2 2.793e-38 2.820e-38 -37.554 -37.550 0.004 -O(0) 1.672e-15 - O2 8.358e-16 8.439e-16 -15.078 -15.074 0.004 +H(0) 5.578e-38 + H2 2.789e-38 2.816e-38 -37.555 -37.550 0.004 +O(0) 1.677e-15 + O2 8.383e-16 8.464e-16 -15.077 -15.072 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.027 -114.113 -0.085 - H2S 0.000e+00 0.000e+00 -114.235 -114.231 0.004 - S-2 0.000e+00 0.000e+00 -119.537 -119.852 -0.316 + HS- 0.000e+00 0.000e+00 -114.030 -114.115 -0.085 + H2S 0.000e+00 0.000e+00 -114.238 -114.234 0.004 + S-2 0.000e+00 0.000e+00 -119.539 -119.855 -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 @@ -727,7 +727,7 @@ S(6) 1.596e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(305 K, 1 atm) Anhydrite -0.19 -4.59 -4.40 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O @@ -735,7 +735,7 @@ S(6) 1.596e-02 H2O(g) -1.33 -0.00 1.33 H2O 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 + Sulfur -84.59 -79.86 4.72 S Reaction step 9. @@ -747,10 +747,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -771,7 +771,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 33.000 + Temperature (deg C) = 33.00 Electrical balance (eq) = -1.034e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -807,7 +807,7 @@ S(6) 1.599e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(306 K, 1 atm) Anhydrite -0.18 -4.59 -4.40 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O @@ -827,10 +827,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.18 -4.59 -4.41 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 +Anhydrite -0.18 -4.59 -4.41 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -851,7 +851,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 34.000 + Temperature (deg C) = 34.00 Electrical balance (eq) = -1.005e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -887,7 +887,7 @@ S(6) 1.602e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(307 K, 1 atm) Anhydrite -0.18 -4.59 -4.41 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O @@ -907,10 +907,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 1.985e+00 9.845e-01 +Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -931,7 +931,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 35.000 + Temperature (deg C) = 35.00 Electrical balance (eq) = -1.043e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -967,7 +967,7 @@ S(6) 1.605e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(308 K, 1 atm) Anhydrite -0.17 -4.59 -4.42 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O @@ -987,10 +987,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -1011,7 +1011,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 36.000 + Temperature (deg C) = 36.00 Electrical balance (eq) = -1.043e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -1047,7 +1047,7 @@ S(6) 1.608e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(309 K, 1 atm) Anhydrite -0.17 -4.59 -4.42 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O @@ -1067,10 +1067,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.16 -4.59 -4.43 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.16 -4.59 -4.43 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -1091,10 +1091,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 37.000 - Electrical balance (eq) = -1.048e-10 + Temperature (deg C) = 37.00 + Electrical balance (eq) = -1.047e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 18 Total H = 1.070745e+02 Total O = 5.359938e+01 @@ -1111,14 +1111,14 @@ 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) 3.200e-37 - H2 1.600e-37 1.616e-37 -36.796 -36.792 0.004 -O(0) 1.669e-15 - O2 8.347e-16 8.428e-16 -15.078 -15.074 0.004 +H(0) 3.199e-37 + H2 1.600e-37 1.615e-37 -36.796 -36.792 0.004 +O(0) 1.671e-15 + O2 8.354e-16 8.435e-16 -15.078 -15.074 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.549 -111.635 -0.086 - H2S 0.000e+00 0.000e+00 -111.749 -111.745 0.004 - S-2 0.000e+00 0.000e+00 -116.978 -117.297 -0.318 + HS- 0.000e+00 0.000e+00 -111.550 -111.636 -0.086 + H2S 0.000e+00 0.000e+00 -111.750 -111.746 0.004 + S-2 0.000e+00 0.000e+00 -116.979 -117.298 -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 @@ -1127,10 +1127,10 @@ S(6) 1.610e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(310 K, 1 atm) Anhydrite -0.16 -4.59 -4.43 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.59 -36.79 -3.20 H2 H2O(g) -1.21 -0.00 1.21 H2O H2S(g) -110.62 -111.75 -1.13 H2S @@ -1147,10 +1147,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -1162,7 +1162,7 @@ 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 = 9.820 Adjusted to redox equilibrium Specific Conductance (uS/cm, 38 oC) = 2820 Density (g/cm3) = 0.99516 Activity of water = 1.000 @@ -1171,10 +1171,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 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 + Temperature (deg C) = 38.00 + Electrical balance (eq) = -1.052e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 19 Total H = 1.070746e+02 Total O = 5.359949e+01 @@ -1191,14 +1191,14 @@ 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) 4.536e-37 - H2 2.268e-37 2.290e-37 -36.644 -36.640 0.004 -O(0) 1.648e-15 - O2 8.240e-16 8.320e-16 -15.084 -15.080 0.004 +H(0) 4.483e-37 + H2 2.242e-37 2.263e-37 -36.649 -36.645 0.004 +O(0) 1.687e-15 + O2 8.435e-16 8.517e-16 -15.074 -15.070 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.052 -111.138 -0.086 - H2S 0.000e+00 0.000e+00 -111.251 -111.247 0.004 - S-2 0.000e+00 0.000e+00 -116.466 -116.785 -0.319 + HS- 0.000e+00 0.000e+00 -111.072 -111.159 -0.086 + H2S 0.000e+00 0.000e+00 -111.271 -111.267 0.004 + S-2 0.000e+00 0.000e+00 -116.486 -116.805 -0.319 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 @@ -1207,15 +1207,15 @@ S(6) 1.612e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(311 K, 1 atm) Anhydrite -0.15 -4.59 -4.44 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.44 -36.64 -3.20 H2 + Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.44 -36.65 -3.20 H2 H2O(g) -1.19 -0.00 1.19 H2O - H2S(g) -110.11 -111.25 -1.14 H2S - O2(g) -12.11 -15.08 -2.97 O2 - Sulfur -82.40 -77.81 4.59 S + H2S(g) -110.13 -111.27 -1.14 H2S + O2(g) -12.10 -15.07 -2.97 O2 + Sulfur -82.42 -77.83 4.59 S Reaction step 15. @@ -1227,10 +1227,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1242,7 +1242,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.889 Charge balance - pe = 9.755 Adjusted to redox equilibrium + pe = 9.769 Adjusted to redox equilibrium Specific Conductance (uS/cm, 39 oC) = 2871 Density (g/cm3) = 0.99479 Activity of water = 1.000 @@ -1251,10 +1251,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 39.000 - Electrical balance (eq) = -1.056e-10 + Temperature (deg C) = 39.00 + Electrical balance (eq) = -1.031e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 15 Total H = 1.070747e+02 Total O = 5.359958e+01 @@ -1271,14 +1271,14 @@ Ca 1.613e-02 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 CaOH+ 7.899e-09 6.538e-09 -8.102 -8.185 -0.082 CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 -H(0) 6.318e-37 - H2 3.159e-37 3.190e-37 -36.500 -36.496 0.004 -O(0) 1.677e-15 - O2 8.384e-16 8.465e-16 -15.077 -15.072 0.004 +H(0) 5.933e-37 + H2 2.967e-37 2.995e-37 -36.528 -36.524 0.004 +O(0) 1.901e-15 + O2 9.507e-16 9.599e-16 -15.022 -15.018 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.585 -110.671 -0.086 - H2S 0.000e+00 0.000e+00 -110.782 -110.778 0.004 - S-2 0.000e+00 0.000e+00 -115.983 -116.302 -0.319 + HS- 0.000e+00 0.000e+00 -110.694 -110.780 -0.086 + H2S 0.000e+00 0.000e+00 -110.891 -110.887 0.004 + S-2 0.000e+00 0.000e+00 -116.092 -116.411 -0.319 S(6) 1.613e-02 SO4-2 1.045e-02 4.989e-03 -1.981 -2.302 -0.321 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 @@ -1287,15 +1287,15 @@ S(6) 1.613e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(312 K, 1 atm) Anhydrite -0.15 -4.60 -4.45 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.29 -36.50 -3.21 H2 + H2(g) -33.32 -36.52 -3.21 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -109.63 -110.78 -1.15 H2S - O2(g) -12.09 -15.07 -2.98 O2 - Sulfur -82.06 -77.49 4.57 S + H2S(g) -109.74 -110.89 -1.15 H2S + O2(g) -12.04 -15.02 -2.98 O2 + Sulfur -82.14 -77.57 4.57 S Reaction step 16. @@ -1307,10 +1307,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1331,7 +1331,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 40.000 + Temperature (deg C) = 40.00 Electrical balance (eq) = -1.037e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1367,7 +1367,7 @@ S(6) 1.614e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(313 K, 1 atm) Anhydrite -0.14 -4.60 -4.46 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O @@ -1387,10 +1387,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -1411,7 +1411,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 41.000 + Temperature (deg C) = 41.00 Electrical balance (eq) = -1.067e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -1447,7 +1447,7 @@ S(6) 1.615e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(314 K, 1 atm) Anhydrite -0.13 -4.60 -4.47 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O @@ -1467,10 +1467,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -1482,7 +1482,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.854 Charge balance - pe = 9.565 Adjusted to redox equilibrium + pe = 9.566 Adjusted to redox equilibrium Specific Conductance (uS/cm, 42 oC) = 3021 Density (g/cm3) = 0.99364 Activity of water = 1.000 @@ -1491,7 +1491,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 42.000 + Temperature (deg C) = 42.00 Electrical balance (eq) = -1.049e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1511,14 +1511,14 @@ Ca 1.616e-02 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 CaOH+ 7.249e-09 5.995e-09 -8.140 -8.222 -0.082 -H(0) 1.730e-36 - H2 8.649e-37 8.732e-37 -36.063 -36.059 0.004 -O(0) 1.677e-15 - O2 8.387e-16 8.468e-16 -15.076 -15.072 0.004 +H(0) 1.724e-36 + H2 8.622e-37 8.705e-37 -36.064 -36.060 0.004 +O(0) 1.688e-15 + O2 8.439e-16 8.520e-16 -15.074 -15.070 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.157 -109.244 -0.087 - H2S 0.000e+00 0.000e+00 -109.348 -109.344 0.004 - S-2 0.000e+00 0.000e+00 -114.508 -114.829 -0.321 + HS- 0.000e+00 0.000e+00 -109.162 -109.249 -0.087 + H2S 0.000e+00 0.000e+00 -109.354 -109.349 0.004 + S-2 0.000e+00 0.000e+00 -114.514 -114.834 -0.321 S(6) 1.616e-02 SO4-2 1.041e-02 4.956e-03 -1.983 -2.305 -0.322 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 @@ -1527,15 +1527,15 @@ S(6) 1.616e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(315 K, 1 atm) 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 -109.34 -1.18 H2S - O2(g) -12.08 -15.07 -2.99 O2 - Sulfur -81.01 -76.50 4.51 S + H2S(g) -108.17 -109.35 -1.18 H2S + O2(g) -12.07 -15.07 -2.99 O2 + Sulfur -81.02 -76.51 4.51 S Reaction step 19. @@ -1547,10 +1547,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1571,7 +1571,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 43.000 + Temperature (deg C) = 43.00 Electrical balance (eq) = -1.072e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -1607,7 +1607,7 @@ S(6) 1.616e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(316 K, 1 atm) Anhydrite -0.12 -4.60 -4.48 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O @@ -1627,10 +1627,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.11 -4.61 -4.49 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.11 -4.61 -4.49 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1651,7 +1651,7 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 44.000 + Temperature (deg C) = 44.00 Electrical balance (eq) = -1.062e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1687,7 +1687,7 @@ S(6) 1.617e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(317 K, 1 atm) Anhydrite -0.11 -4.61 -4.49 CaSO4 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O @@ -1707,10 +1707,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1731,7 +1731,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 45.000 + Temperature (deg C) = 45.00 Electrical balance (eq) = -1.068e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1767,7 +1767,7 @@ S(6) 1.616e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(318 K, 1 atm) Anhydrite -0.11 -4.61 -4.50 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O @@ -1787,10 +1787,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1811,7 +1811,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 46.000 + Temperature (deg C) = 46.00 Electrical balance (eq) = -1.073e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1847,7 +1847,7 @@ S(6) 1.616e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(319 K, 1 atm) Anhydrite -0.10 -4.61 -4.51 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O @@ -1867,10 +1867,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.09 -4.61 -4.52 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.09 -4.61 -4.52 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1891,7 +1891,7 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 47.000 + Temperature (deg C) = 47.00 Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1927,7 +1927,7 @@ S(6) 1.615e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(320 K, 1 atm) Anhydrite -0.09 -4.61 -4.52 CaSO4 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O @@ -1947,10 +1947,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.62 -4.53 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.08 -4.62 -4.53 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1971,7 +1971,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 48.000 + Temperature (deg C) = 48.00 Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -2007,7 +2007,7 @@ S(6) 1.614e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(321 K, 1 atm) Anhydrite -0.08 -4.62 -4.53 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O @@ -2027,10 +2027,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -2051,7 +2051,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 49.000 + Temperature (deg C) = 49.00 Electrical balance (eq) = -1.080e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 @@ -2087,7 +2087,7 @@ S(6) 1.613e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(322 K, 1 atm) Anhydrite -0.08 -4.62 -4.54 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O @@ -2107,10 +2107,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -2131,7 +2131,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 50.000 + Temperature (deg C) = 50.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2167,7 +2167,7 @@ S(6) 1.611e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(323 K, 1 atm) Anhydrite -0.07 -4.62 -4.55 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O @@ -2187,10 +2187,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -2211,7 +2211,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 51.000 + Temperature (deg C) = 51.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2247,7 +2247,7 @@ S(6) 1.609e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(324 K, 1 atm) Anhydrite -0.06 -4.62 -4.56 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O @@ -2267,10 +2267,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -2291,7 +2291,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 52.000 + Temperature (deg C) = 52.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -2327,7 +2327,7 @@ S(6) 1.607e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(325 K, 1 atm) Anhydrite -0.05 -4.63 -4.58 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O @@ -2347,10 +2347,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -2362,7 +2362,7 @@ 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 @@ -2371,10 +2371,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 53.000 + Temperature (deg C) = 53.00 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 @@ -2391,14 +2391,14 @@ 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) 5.988e-35 - H2 2.994e-35 3.022e-35 -34.524 -34.520 0.004 -O(0) 1.646e-15 - O2 8.232e-16 8.309e-16 -15.085 -15.080 0.004 +H(0) 5.951e-35 + H2 2.975e-35 3.003e-35 -34.526 -34.522 0.004 +O(0) 1.667e-15 + O2 8.334e-16 8.412e-16 -15.079 -15.075 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.139 -104.227 -0.088 - H2S 0.000e+00 0.000e+00 -104.303 -104.299 0.004 - S-2 0.000e+00 0.000e+00 -109.321 -109.645 -0.325 + HS- 0.000e+00 0.000e+00 -104.150 -104.238 -0.088 + H2S 0.000e+00 0.000e+00 -104.314 -104.310 0.004 + S-2 0.000e+00 0.000e+00 -109.332 -109.656 -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 @@ -2407,15 +2407,15 @@ S(6) 1.605e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(326 K, 1 atm) 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) -103.03 -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. @@ -2427,10 +2427,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 +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 -----------------------------Solution composition------------------------------ @@ -2451,7 +2451,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 54.000 + Temperature (deg C) = 54.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2487,7 +2487,7 @@ S(6) 1.602e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(327 K, 1 atm) Anhydrite -0.03 -4.63 -4.60 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O @@ -2507,10 +2507,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.64 -4.61 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.03 -4.64 -4.61 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -2531,7 +2531,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 55.000 + Temperature (deg C) = 55.00 Electrical balance (eq) = 1.602e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 @@ -2551,13 +2551,13 @@ 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) 1.112e-34 - H2 5.561e-35 5.613e-35 -34.255 -34.251 0.004 -O(0) 1.640e-15 - O2 8.199e-16 8.276e-16 -15.086 -15.082 0.004 +H(0) 1.113e-34 + H2 5.563e-35 5.615e-35 -34.255 -34.251 0.004 +O(0) 1.639e-15 + O2 8.193e-16 8.269e-16 -15.087 -15.083 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.264 -103.352 -0.088 - H2S 0.000e+00 0.000e+00 -103.423 -103.419 0.004 + HS- 0.000e+00 0.000e+00 -103.263 -103.351 -0.088 + H2S 0.000e+00 0.000e+00 -103.422 -103.418 0.004 S-2 0.000e+00 0.000e+00 -108.415 -108.740 -0.325 S(6) 1.600e-02 SO4-2 1.010e-02 4.761e-03 -1.995 -2.322 -0.327 @@ -2567,13 +2567,13 @@ S(6) 1.600e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(328 K, 1 atm) Anhydrite -0.03 -4.64 -4.61 CaSO4 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 + H2S(g) -102.11 -103.42 -1.30 H2S O2(g) -12.03 -15.08 -3.05 O2 Sulfur -76.68 -72.44 4.25 S @@ -2587,10 +2587,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -2611,7 +2611,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 56.000 + Temperature (deg C) = 56.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 @@ -2647,7 +2647,7 @@ S(6) 1.597e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(329 K, 1 atm) Anhydrite -0.02 -4.64 -4.62 CaSO4 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O @@ -2667,10 +2667,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -2682,7 +2682,7 @@ 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 = 8.704 Adjusted to redox equilibrium Specific Conductance (uS/cm, 57 oC) = 3735 Density (g/cm3) = 0.98699 Activity of water = 1.000 @@ -2691,7 +2691,7 @@ Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 57.000 + Temperature (deg C) = 57.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2711,14 +2711,14 @@ 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) 2.042e-34 - H2 1.021e-34 1.031e-34 -33.991 -33.987 0.004 -O(0) 1.647e-15 - O2 8.233e-16 8.309e-16 -15.084 -15.080 0.004 +H(0) 1.637e-34 + H2 8.184e-35 8.260e-35 -34.087 -34.083 0.004 +O(0) 2.564e-15 + O2 1.282e-15 1.294e-15 -14.892 -14.888 0.004 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.407 -102.495 -0.088 - H2S 0.000e+00 0.000e+00 -102.560 -102.556 0.004 - S-2 0.000e+00 0.000e+00 -107.528 -107.853 -0.326 + HS- 0.000e+00 0.000e+00 -102.792 -102.880 -0.088 + H2S 0.000e+00 0.000e+00 -102.945 -102.941 0.004 + S-2 0.000e+00 0.000e+00 -107.912 -108.238 -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 @@ -2727,15 +2727,15 @@ S(6) 1.593e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(330 K, 1 atm) Anhydrite -0.01 -4.64 -4.63 CaSO4 Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.71 -33.99 -3.27 H2 + H2(g) -30.81 -34.08 -3.27 H2 H2O(g) -0.76 -0.00 0.76 H2O - H2S(g) -101.23 -102.56 -1.32 H2S - O2(g) -12.03 -15.08 -3.06 O2 - Sulfur -76.05 -71.84 4.21 S + H2S(g) -101.62 -102.94 -1.32 H2S + O2(g) -11.83 -14.89 -3.06 O2 + Sulfur -76.34 -72.13 4.21 S Reaction step 34. @@ -2747,10 +2747,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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------------------------------ @@ -2762,7 +2762,7 @@ Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.691 Charge balance - pe = 8.638 Adjusted to redox equilibrium + pe = 8.590 Adjusted to redox equilibrium Specific Conductance (uS/cm, 58 oC) = 3778 Density (g/cm3) = 0.98651 Activity of water = 1.000 @@ -2771,7 +2771,7 @@ Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 58.000 + Temperature (deg C) = 58.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2791,14 +2791,14 @@ 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) 2.294e-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 +H(0) 2.868e-34 + H2 1.434e-34 1.447e-34 -33.844 -33.840 0.004 +O(0) 1.529e-15 + O2 7.643e-16 7.713e-16 -15.117 -15.113 0.004 S(-2) 0.000e+00 - 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 + HS- 0.000e+00 0.000e+00 -101.916 -102.004 -0.088 + H2S 0.000e+00 0.000e+00 -102.066 -102.062 0.004 + S-2 0.000e+00 0.000e+00 -107.022 -107.348 -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 @@ -2807,15 +2807,15 @@ S(6) 1.588e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(331 K, 1 atm) - 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 + H2(g) -30.56 -33.84 -3.28 H2 H2O(g) -0.74 -0.00 0.74 H2O - H2S(g) -101.12 -102.45 -1.33 H2S - O2(g) -11.86 -14.92 -3.06 O2 - Sulfur -75.98 -71.79 4.19 S + H2S(g) -100.73 -102.06 -1.33 H2S + O2(g) -12.05 -15.11 -3.06 O2 + Sulfur -75.69 -71.50 4.19 S Reaction step 35. @@ -2827,10 +2827,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.66 -4.66 1.000e+00 1.984e+00 9.839e-01 -Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.66 -4.66 1.000e+00 1.984e+00 9.839e-01 +Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -2851,7 +2851,7 @@ Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 59.000 + Temperature (deg C) = 59.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -2887,7 +2887,7 @@ S(6) 1.558e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(332 K, 1 atm) Anhydrite 0.00 -4.66 -4.66 CaSO4 Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O @@ -2907,10 +2907,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.984e+00 9.842e-01 -Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.984e+00 9.842e-01 +Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -2931,7 +2931,7 @@ Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 60.000 + Temperature (deg C) = 60.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -2967,7 +2967,7 @@ S(6) 1.528e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(333 K, 1 atm) Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O @@ -2987,10 +2987,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 -Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3011,7 +3011,7 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 61.000 + Temperature (deg C) = 61.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3047,7 +3047,7 @@ S(6) 1.498e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(334 K, 1 atm) Anhydrite -0.00 -4.69 -4.69 CaSO4 Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O @@ -3067,10 +3067,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.70 -4.70 1.000e+00 1.985e+00 9.848e-01 -Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.70 -4.70 1.000e+00 1.985e+00 9.848e-01 +Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3082,7 +3082,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.650 Charge balance - pe = 8.365 Adjusted to redox equilibrium + pe = 8.364 Adjusted to redox equilibrium Specific Conductance (uS/cm, 62 oC) = 3750 Density (g/cm3) = 0.98441 Activity of water = 1.000 @@ -3091,7 +3091,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 62.000 + Temperature (deg C) = 62.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3111,14 +3111,14 @@ 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) 9.436e-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 +H(0) 9.446e-34 + H2 4.723e-34 4.763e-34 -33.326 -33.322 0.004 +O(0) 1.526e-15 + O2 7.632e-16 7.698e-16 -15.117 -15.114 0.004 S(-2) 0.000e+00 - 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 + HS- 0.000e+00 0.000e+00 -100.252 -100.338 -0.086 + H2S 0.000e+00 0.000e+00 -100.382 -100.378 0.004 + S-2 0.000e+00 0.000e+00 -105.307 -105.627 -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 @@ -3127,7 +3127,7 @@ S(6) 1.468e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(335 K, 1 atm) Anhydrite 0.00 -4.70 -4.70 CaSO4 Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O @@ -3147,10 +3147,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.851e-01 -Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.851e-01 +Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3171,7 +3171,7 @@ Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 63.000 + Temperature (deg C) = 63.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3207,7 +3207,7 @@ S(6) 1.438e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(336 K, 1 atm) Anhydrite -0.00 -4.71 -4.71 CaSO4 Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O @@ -3227,10 +3227,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.854e-01 -Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.854e-01 +Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3251,7 +3251,7 @@ Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 64.000 + Temperature (deg C) = 64.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3287,7 +3287,7 @@ S(6) 1.408e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(337 K, 1 atm) Anhydrite 0.00 -4.73 -4.73 CaSO4 Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O @@ -3307,10 +3307,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.986e+00 9.857e-01 -Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.986e+00 9.857e-01 +Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3331,7 +3331,7 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 65.000 + Temperature (deg C) = 65.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3367,7 +3367,7 @@ S(6) 1.378e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(338 K, 1 atm) Anhydrite -0.00 -4.74 -4.74 CaSO4 Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O @@ -3387,10 +3387,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.75 -4.75 1.000e+00 1.986e+00 9.860e-01 -Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.75 -4.75 1.000e+00 1.986e+00 9.860e-01 +Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3411,7 +3411,7 @@ Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 66.000 + Temperature (deg C) = 66.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3447,7 +3447,7 @@ S(6) 1.349e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(339 K, 1 atm) Anhydrite -0.00 -4.75 -4.75 CaSO4 Gypsum -0.08 -4.75 -4.68 CaSO4:2H2O @@ -3467,10 +3467,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.986e+00 9.863e-01 -Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.986e+00 9.863e-01 +Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3491,7 +3491,7 @@ Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 67.000 + Temperature (deg C) = 67.00 Electrical balance (eq) = -1.080e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3527,7 +3527,7 @@ S(6) 1.319e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(340 K, 1 atm) Anhydrite 0.00 -4.77 -4.77 CaSO4 Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O @@ -3547,10 +3547,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.866e-01 -Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.866e-01 +Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3571,7 +3571,7 @@ Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 68.000 + Temperature (deg C) = 68.00 Electrical balance (eq) = -1.073e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3607,7 +3607,7 @@ S(6) 1.290e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(341 K, 1 atm) Anhydrite 0.00 -4.78 -4.78 CaSO4 Gypsum -0.10 -4.78 -4.69 CaSO4:2H2O @@ -3627,10 +3627,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.987e+00 9.869e-01 -Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.987e+00 9.869e-01 +Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3651,7 +3651,7 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 69.000 + Temperature (deg C) = 69.00 Electrical balance (eq) = -1.068e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3687,7 +3687,7 @@ S(6) 1.261e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(342 K, 1 atm) Anhydrite 0.00 -4.80 -4.80 CaSO4 Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O @@ -3707,10 +3707,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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------------------------------ @@ -3731,7 +3731,7 @@ Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 70.000 + Temperature (deg C) = 70.00 Electrical balance (eq) = -1.062e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3767,7 +3767,7 @@ S(6) 1.233e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(343 K, 1 atm) Anhydrite -0.00 -4.81 -4.81 CaSO4 Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O @@ -3787,10 +3787,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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------------------------------ @@ -3811,7 +3811,7 @@ Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 71.000 + Temperature (deg C) = 71.00 Electrical balance (eq) = -1.058e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3847,7 +3847,7 @@ S(6) 1.204e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(344 K, 1 atm) Anhydrite 0.00 -4.83 -4.83 CaSO4 Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O @@ -3867,10 +3867,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.988e+00 9.878e-01 -Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.988e+00 9.878e-01 +Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3891,7 +3891,7 @@ Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 72.000 + Temperature (deg C) = 72.00 Electrical balance (eq) = -1.056e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3911,14 +3911,14 @@ 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 8.157e-33 8.215e-33 -32.088 -32.085 0.003 -O(0) 1.553e-15 - O2 7.764e-16 7.818e-16 -15.110 -15.107 0.003 +H(0) 1.626e-32 + H2 8.130e-33 8.187e-33 -32.090 -32.087 0.003 +O(0) 1.563e-15 + O2 7.816e-16 7.871e-16 -15.107 -15.104 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.290 -96.371 -0.081 - H2S 0.000e+00 0.000e+00 -96.365 -96.362 0.003 - S-2 0.000e+00 0.000e+00 -101.223 -101.525 -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 -101.229 -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 @@ -3927,15 +3927,15 @@ S(6) 1.176e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(345 K, 1 atm) Anhydrite -0.00 -4.84 -4.84 CaSO4 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. @@ -3947,10 +3947,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.988e+00 9.881e-01 -Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.988e+00 9.881e-01 +Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3971,7 +3971,7 @@ Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 73.000 + Temperature (deg C) = 73.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3991,14 +3991,14 @@ 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) 2.167e-32 - H2 1.084e-32 1.091e-32 -31.965 -31.962 0.003 -O(0) 1.530e-15 - O2 7.652e-16 7.704e-16 -15.116 -15.113 0.003 +H(0) 2.172e-32 + H2 1.086e-32 1.093e-32 -31.964 -31.961 0.003 +O(0) 1.524e-15 + O2 7.620e-16 7.673e-16 -15.118 -15.115 0.003 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.894 -95.974 -0.081 - H2S 0.000e+00 0.000e+00 -95.963 -95.960 0.003 - S-2 0.000e+00 0.000e+00 -100.814 -101.115 -0.300 + HS- 0.000e+00 0.000e+00 -95.890 -95.971 -0.081 + H2S 0.000e+00 0.000e+00 -95.959 -95.956 0.003 + S-2 0.000e+00 0.000e+00 -100.811 -101.111 -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 @@ -4007,15 +4007,15 @@ S(6) 1.149e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(346 K, 1 atm) Anhydrite 0.00 -4.86 -4.86 CaSO4 Gypsum -0.15 -4.86 -4.71 CaSO4:2H2O H2(g) -28.63 -31.96 -3.33 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.50 -95.96 -1.46 H2S - O2(g) -12.02 -15.11 -3.09 O2 - Sulfur -71.24 -67.33 3.92 S + H2S(g) -94.49 -95.96 -1.46 H2S + O2(g) -12.02 -15.12 -3.09 O2 + Sulfur -71.24 -67.32 3.92 S Reaction step 50. @@ -4027,10 +4027,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.87 -4.87 1.000e+00 1.988e+00 9.884e-01 -Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.87 -4.87 1.000e+00 1.988e+00 9.884e-01 +Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -4051,7 +4051,7 @@ Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 74.000 + Temperature (deg C) = 74.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -4087,7 +4087,7 @@ S(6) 1.121e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(347 K, 1 atm) Anhydrite -0.00 -4.87 -4.87 CaSO4 Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O @@ -4107,10 +4107,10 @@ Using temperature 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.887e-01 -Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.887e-01 +Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -4131,7 +4131,7 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 Total alkalinity (eq/kg) = 1.044e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 75.000 + Temperature (deg C) = 75.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -4167,7 +4167,7 @@ S(6) 1.094e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(348 K, 1 atm) Anhydrite -0.00 -4.89 -4.89 CaSO4 Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O diff --git a/ex2.sel b/ex2.sel index 4ae57d77..3ce15102 100644 --- a/ex2.sel +++ b/ex2.sel @@ -7,17 +7,17 @@ 1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000 1 react 1 -99 0 6 7.00051 10.3533 30.000 -0.1977 0.0000 1 react 1 -99 0 7 6.9876 10.2767 31.000 -0.1928 0.0000 - 1 react 1 -99 0 8 6.97482 10.2102 32.000 -0.1877 0.0000 + 1 react 1 -99 0 8 6.97482 10.2106 32.000 -0.1877 -0.0000 1 react 1 -99 0 9 6.96217 10.1506 33.000 -0.1824 0.0000 1 react 1 -99 0 10 6.94965 10.0794 34.000 -0.1769 0.0000 1 react 1 -99 0 11 6.93726 10.0126 35.000 -0.1713 -0.0000 1 react 1 -99 0 12 6.925 9.94892 36.000 -0.1655 -0.0000 - 1 react 1 -99 0 13 6.91288 9.88299 37.000 -0.1595 0.0000 - 1 react 1 -99 0 14 6.90089 9.81726 38.000 -0.1533 0.0000 - 1 react 1 -99 0 15 6.88905 9.75517 39.000 -0.1470 0.0000 + 1 react 1 -99 0 13 6.91288 9.88309 37.000 -0.1595 -0.0000 + 1 react 1 -99 0 14 6.90089 9.81981 38.000 -0.1533 -0.0000 + 1 react 1 -99 0 15 6.88905 9.76882 39.000 -0.1470 0.0000 1 react 1 -99 0 16 6.87734 9.69217 40.000 -0.1406 0.0000 1 react 1 -99 0 17 6.86578 9.62821 41.000 -0.1340 -0.0000 - 1 react 1 -99 0 18 6.85435 9.56532 42.000 -0.1272 -0.0000 + 1 react 1 -99 0 18 6.85435 9.56599 42.000 -0.1272 -0.0000 1 react 1 -99 0 19 6.84307 9.50402 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 9.37811 45.000 -0.1060 0.0000 @@ -28,16 +28,16 @@ 1 react 1 -99 0 26 6.76807 9.07108 50.000 -0.0678 -0.0000 1 react 1 -99 0 27 6.75793 9.01079 51.000 -0.0597 -0.0000 1 react 1 -99 0 28 6.74792 8.95305 52.000 -0.0515 0.0000 - 1 react 1 -99 0 29 6.73806 8.89146 53.000 -0.0432 0.0000 + 1 react 1 -99 0 29 6.73806 8.89279 53.000 -0.0432 -0.0000 1 react 1 -99 0 30 6.72833 8.83192 54.000 -0.0347 0.0000 - 1 react 1 -99 0 31 6.71874 8.77271 55.000 -0.0261 0.0000 + 1 react 1 -99 0 31 6.71874 8.77263 55.000 -0.0261 0.0000 1 react 1 -99 0 32 6.7093 8.71757 56.000 -0.0174 0.0000 - 1 react 1 -99 0 33 6.69999 8.65596 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 33 6.69999 8.70405 57.000 -0.0085 -0.0000 + 1 react 1 -99 0 34 6.69076 8.58975 58.000 0.0000 -0.0004 1 react 1 -99 0 35 6.68054 8.5322 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 38 6.65049 8.36438 62.000 0.0000 -0.0375 1 react 1 -99 0 39 6.64066 8.35744 63.000 0.0000 -0.0471 1 react 1 -99 0 40 6.63093 8.254 64.000 0.0000 -0.0567 1 react 1 -99 0 41 6.62129 8.20879 65.000 0.0000 -0.0665 @@ -47,7 +47,7 @@ 1 react 1 -99 0 45 6.58367 7.98331 69.000 0.0000 -0.1068 1 react 1 -99 0 46 6.57449 7.93069 70.000 0.0000 -0.1171 1 react 1 -99 0 47 6.5654 7.87687 71.000 0.0000 -0.1276 - 1 react 1 -99 0 48 6.55641 7.82351 72.000 0.0000 -0.1381 - 1 react 1 -99 0 49 6.5475 7.76919 73.000 0.0000 -0.1488 + 1 react 1 -99 0 48 6.55641 7.82424 72.000 0.0000 -0.1381 + 1 react 1 -99 0 49 6.5475 7.76874 73.000 0.0000 -0.1488 1 react 1 -99 0 50 6.53867 7.71721 74.000 0.0000 -0.1595 1 react 1 -99 0 51 6.52994 7.66605 75.000 0.0000 -0.1704 diff --git a/ex3.out b/ex3.out index cd4acba7..bd9ab82b 100644 --- a/ex3.out +++ b/ex3.out @@ -58,7 +58,7 @@ Initial solution 1. Pure water Total alkalinity (eq/kg) = 1.082e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 @@ -80,7 +80,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O @@ -99,10 +99,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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------------------------------ @@ -122,7 +122,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.291e-03 Total CO2 (mol/kg) = 3.622e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -157,7 +157,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 @@ -228,7 +228,7 @@ Initial solution 2. Seawater Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.180e-03 Total CO2 (mol/kg) = 2.180e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 @@ -297,7 +297,7 @@ Si 7.382e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.84 -5.20 -4.36 CaSO4 Aragonite 0.61 -7.72 -8.34 CaCO3 @@ -375,7 +375,7 @@ Mixture 1. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.026e-03 Total CO2 (mol/kg) = 3.189e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 13 @@ -450,7 +450,7 @@ Si 2.215e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.25 -8.58 -8.34 CaCO3 @@ -506,10 +506,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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------------------------------ @@ -535,7 +535,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.704e-03 Total CO2 (mol/kg) = 3.029e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 5 @@ -610,7 +610,7 @@ Si 2.215e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -665,9 +665,9 @@ Using pure phase assemblage 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 +Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 -----------------------------Solution composition------------------------------ @@ -693,7 +693,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.106e-03 Total CO2 (mol/kg) = 3.229e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 3 @@ -768,7 +768,7 @@ Si 2.215e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 diff --git a/ex4.out b/ex4.out index 34c75073..e504b980 100644 --- a/ex4.out +++ b/ex4.out @@ -75,7 +75,7 @@ Initial solution 1. Precipitation from Central Oklahoma Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.185e-05 Total CO2 (mol/kg) = 1.092e-05 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 Iterations = 3 @@ -153,7 +153,7 @@ S(6) 1.353e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -5.57 -9.93 -4.36 CaSO4 Aragonite -9.35 -17.69 -8.34 CaCO3 @@ -215,7 +215,7 @@ Reaction 1. Irreversible reaction defined in simulation 1. Mass of water (kg) = 5.002e-02 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.183e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Iterations = 32 @@ -297,7 +297,7 @@ S(6) 2.706e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -3.13 -7.49 -4.36 CaSO4 Aragonite -9.52 -17.85 -8.34 CaCO3 @@ -371,7 +371,7 @@ Mixture 1. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.183e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 5.162e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Iterations = 0 @@ -453,7 +453,7 @@ S(6) 2.706e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -3.13 -7.49 -4.36 CaSO4 Aragonite -9.52 -17.85 -8.34 CaCO3 diff --git a/ex5.out b/ex5.out index 36838a96..dcc7f7ab 100644 --- a/ex5.out +++ b/ex5.out @@ -69,7 +69,7 @@ Initial solution 1. PURE WATER Total alkalinity (eq/kg) = 1.082e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 @@ -91,7 +91,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O @@ -127,13 +127,13 @@ Reaction 1. Irreversible reaction defined in simulation 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -155,7 +155,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.867e-04 Total CO2 (mol/kg) = 9.803e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -230,7 +230,7 @@ S(6) 6.057e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -6.35 -10.71 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -278,13 +278,13 @@ Reaction 1. Irreversible reaction defined in simulation 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 -Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 +Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 -----------------------------Solution composition------------------------------ @@ -308,7 +308,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.887e-04 Total CO2 (mol/kg) = 7.859e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 @@ -402,7 +402,7 @@ S(6) 5.333e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -2.24 -6.60 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -451,13 +451,13 @@ Reaction 1. Irreversible reaction defined in simulation 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 -Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 -----------------------------Solution composition------------------------------ @@ -481,7 +481,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.415e-04 Total CO2 (mol/kg) = 5.424e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 @@ -575,7 +575,7 @@ S(6) 2.667e-03 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.28 -5.64 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -624,13 +624,13 @@ Reaction 1. Irreversible reaction defined in simulation 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 -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 +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 +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 -----------------------------Solution composition------------------------------ @@ -654,7 +654,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.522e-04 Total CO2 (mol/kg) = 4.540e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 @@ -748,7 +748,7 @@ S(6) 5.333e-03 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.87 -5.23 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 @@ -797,13 +797,13 @@ Reaction 1. Irreversible reaction defined in simulation 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-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 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ @@ -827,7 +827,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 3.499e-04 Total CO2 (mol/kg) = 3.526e-04 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -4.778e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 @@ -921,7 +921,7 @@ S(6) 1.767e-02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.22 -4.58 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 diff --git a/ex6.out b/ex6.out index 6ebb8e0b..b4447a98 100644 --- a/ex6.out +++ b/ex6.out @@ -76,7 +76,7 @@ Initial solution 1. PURE WATER Total alkalinity (eq/kg) = 3.121e-18 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.121e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 @@ -98,7 +98,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -141,13 +141,13 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 -Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 +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 +Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -169,7 +169,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.068e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -5.300e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 @@ -204,7 +204,7 @@ Si 8.013e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.55 -7.10 -3.55 SiO2 @@ -255,13 +255,13 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.179e-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 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.179e-06 -----------------------------Solution composition------------------------------ @@ -283,7 +283,7 @@ Kaolinite -0.00 5.71 5.71 Total alkalinity (eq/kg) = 3.369e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.876e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -318,7 +318,7 @@ Si 6.536e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 @@ -369,13 +369,13 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 -K-feldspar -2.55 -1.67 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.001e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 +Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 +K-feldspar -2.55 -1.67 0.88 0.000e+00 0 0.000e+00 +K-mica 0.00 12.97 12.97 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.001e-05 +Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 -----------------------------Solution composition------------------------------ @@ -397,7 +397,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 Total alkalinity (eq/kg) = 2.177e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.710e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 @@ -432,7 +432,7 @@ Si 4.062e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 Chalcedony -0.92 -4.47 -3.55 SiO2 @@ -483,13 +483,13 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 -Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 +Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 +K-feldspar 0.00 0.88 0.88 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 +K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 +Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -511,7 +511,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.515e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -546,7 +546,7 @@ Si 3.818e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 @@ -595,11 +595,11 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.023e-06 -Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 +Gibbsite -0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.023e-06 +Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 -----------------------------Solution composition------------------------------ @@ -621,7 +621,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Total alkalinity (eq/kg) = 4.671e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.000e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -656,7 +656,7 @@ Si 6.596e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 @@ -705,11 +705,11 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -K-mica -0.00 12.97 12.97 1.000e+00 1.000e+00 1.079e-05 -Kaolinite -0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.268e-05 +K-mica -0.00 12.97 12.97 1.000e+00 1.000e+00 1.079e-05 +Kaolinite -0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.268e-05 -----------------------------Solution composition------------------------------ @@ -731,7 +731,7 @@ Kaolinite -0.00 5.71 5.71 Total alkalinity (eq/kg) = 2.288e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.107e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -766,7 +766,7 @@ Si 6.569e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.69 7.11 10.80 Al(OH)3 Chalcedony -0.70 -4.25 -3.55 SiO2 @@ -836,12 +836,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -863,7 +863,7 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.244e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.760e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 @@ -898,7 +898,7 @@ Si 1.200e-07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.37 -6.92 -3.55 SiO2 @@ -938,12 +938,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -965,7 +965,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.786e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.120e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1000,7 +1000,7 @@ Si 2.400e-07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 @@ -1040,12 +1040,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -1067,7 +1067,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 2.919e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.322e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1102,7 +1102,7 @@ Si 4.800e-07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 @@ -1142,12 +1142,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -1169,7 +1169,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 5.302e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.281e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1204,7 +1204,7 @@ Si 9.600e-07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.47 -6.02 -3.55 SiO2 @@ -1244,12 +1244,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -1271,7 +1271,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.021e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -5.096e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1306,7 +1306,7 @@ Si 1.920e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 @@ -1346,12 +1346,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -1373,7 +1373,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.576e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.467e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 @@ -1408,7 +1408,7 @@ Si 3.000e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.98 -5.53 -3.55 SiO2 @@ -1448,12 +1448,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.633e-06 1.633e-06 -K-feldspar -6.04 -5.17 0.88 0.000e+00 0 0.000e+00 -K-mica -2.04 10.93 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.633e-06 1.633e-06 +K-feldspar -6.04 -5.17 0.88 0.000e+00 0 0.000e+00 +K-mica -2.04 10.93 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -1475,7 +1475,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 3.100e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -4.552e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 @@ -1510,7 +1510,7 @@ Si 6.000e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.68 -5.23 -3.55 SiO2 @@ -1550,12 +1550,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 -K-feldspar -5.11 -4.23 0.88 0.000e+00 0 0.000e+00 -K-mica -1.32 11.65 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 +Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 +K-feldspar -5.11 -4.23 0.88 0.000e+00 0 0.000e+00 +K-mica -1.32 11.65 12.97 0.000e+00 0 0.000e+00 +Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 -----------------------------Solution composition------------------------------ @@ -1577,7 +1577,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 Total alkalinity (eq/kg) = 5.728e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 2.084e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 12 @@ -1612,7 +1612,7 @@ Si 8.576e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 Chalcedony -1.53 -5.09 -3.55 SiO2 @@ -1652,12 +1652,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 -K-feldspar -3.97 -3.10 0.88 0.000e+00 0 0.000e+00 -K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 +Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 +K-feldspar -3.97 -3.10 0.88 0.000e+00 0 0.000e+00 +K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 -----------------------------Solution composition------------------------------ @@ -1679,7 +1679,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 Total alkalinity (eq/kg) = 9.833e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.120e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -1714,7 +1714,7 @@ Si 1.661e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 Chalcedony -1.27 -4.82 -3.55 SiO2 @@ -1754,12 +1754,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 -K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 -K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 +Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 +K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 +K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 +Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 -----------------------------Solution composition------------------------------ @@ -1781,7 +1781,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 Total alkalinity (eq/kg) = 1.780e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 1.394e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 14 @@ -1816,7 +1816,7 @@ Si 3.260e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 Chalcedony -1.00 -4.55 -3.55 SiO2 @@ -1856,12 +1856,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 -Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 +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 +Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 -----------------------------Solution composition------------------------------ @@ -1883,7 +1883,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 Total alkalinity (eq/kg) = 2.280e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 4.726e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 @@ -1918,7 +1918,7 @@ Si 6.434e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 @@ -1958,12 +1958,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.35 6.69 8.05 0.000e+00 0 0.000e+00 -K-feldspar -1.29 -0.42 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 -Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 +Gibbsite -1.35 6.69 8.05 0.000e+00 0 0.000e+00 +K-feldspar -1.29 -0.42 0.88 0.000e+00 0 0.000e+00 +K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 +Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -1985,7 +1985,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 4.327e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.256e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -2020,7 +2020,7 @@ Si 1.282e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 @@ -2060,12 +2060,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 -Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 +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 +Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2087,7 +2087,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 6.706e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.607e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -2122,7 +2122,7 @@ Si 2.001e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 Chalcedony -0.26 -3.81 -3.55 SiO2 @@ -2162,12 +2162,12 @@ Reaction 1. Irreversible reaction defined in simulation 8. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar -0.00 0.87 0.88 0.000e+00 9.120e-06 9.120e-06 -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 +Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 +K-feldspar -0.00 0.87 0.88 0.000e+00 9.120e-06 9.120e-06 +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------------------------------ @@ -2189,7 +2189,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 9.843e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 @@ -2224,7 +2224,7 @@ Si 3.818e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 @@ -2362,7 +2362,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 1.086e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 3 @@ -2397,7 +2397,7 @@ Si 3.000e-13 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -8.17 2.63 10.80 Al(OH)3 Chalcedony -8.97 -12.52 -3.55 SiO2 @@ -2439,11 +2439,11 @@ Kinetics 1. Kinetics defined in simulation 9. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.32 6.73 8.05 0.000e+00 0 0.000e+00 -K-mica -19.94 -6.97 12.97 0.000e+00 0 0.000e+00 -Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 +Gibbsite -1.32 6.73 8.05 0.000e+00 0 0.000e+00 +K-mica -19.94 -6.97 12.97 0.000e+00 0 0.000e+00 +Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2465,7 +2465,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 5.171e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 34 @@ -2500,7 +2500,7 @@ Si 3.797e-09 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 Chalcedony -4.87 -8.42 -3.55 SiO2 @@ -2538,11 +2538,11 @@ Kinetics 1. Kinetics defined in simulation 9. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.28 7.77 8.05 0.000e+00 0 0.000e+00 -K-mica -12.66 0.31 12.97 0.000e+00 0 0.000e+00 -Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.28 7.77 8.05 0.000e+00 0 0.000e+00 +K-mica -12.66 0.31 12.97 0.000e+00 0 0.000e+00 +Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2564,7 +2564,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 5.579e-08 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 9 @@ -2599,7 +2599,7 @@ Si 4.176e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 Chalcedony -3.83 -7.38 -3.55 SiO2 @@ -2638,11 +2638,11 @@ A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -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 +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 -----------------------------Solution composition------------------------------ @@ -2664,7 +2664,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 2.639e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 10 @@ -2699,7 +2699,7 @@ Si 4.214e-07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 @@ -2738,11 +2738,11 @@ A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 9.936e-08 1.142e-06 1.043e-06 -K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 9.936e-08 1.142e-06 1.043e-06 +K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2764,7 +2764,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 2.198e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 @@ -2799,7 +2799,7 @@ Si 4.218e-06 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 @@ -2840,11 +2840,11 @@ C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8352e+00 -5.1943e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.59 7.45 8.05 1.142e-06 0 -1.142e-06 -K-mica -0.27 12.70 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 +Gibbsite -0.59 7.45 8.05 1.142e-06 0 -1.142e-06 +K-mica -0.27 12.70 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 -----------------------------Solution composition------------------------------ @@ -2866,7 +2866,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 Total alkalinity (eq/kg) = 1.587e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 468 @@ -2901,7 +2901,7 @@ Si 2.872e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 Chalcedony -1.05 -4.60 -3.55 SiO2 @@ -2944,11 +2944,11 @@ E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4103e+00 -4.2509e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 -Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 +Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 +K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 +Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 -----------------------------Solution composition------------------------------ @@ -2970,7 +2970,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 Total alkalinity (eq/kg) = 8.472e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.113e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3147 @@ -3005,7 +3005,7 @@ Si 2.533e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 @@ -3049,11 +3049,11 @@ F: K-mica -> K-feldspar 4.7840e+07 1.9072e-04 5.4879e+00 -3.5540e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) 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 -Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 +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 +Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -3075,7 +3075,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.114e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1844 @@ -3110,7 +3110,7 @@ Si 3.818e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 diff --git a/ex7.out b/ex7.out index b5edc4b1..00b694a8 100644 --- a/ex7.out +++ b/ex7.out @@ -66,7 +66,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 1.082e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 @@ -88,7 +88,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O @@ -107,10 +107,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 -----------------------------Solution composition------------------------------ @@ -130,7 +130,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.004e-03 Total CO2 (mol/kg) = 6.071e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -165,7 +165,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 @@ -243,7 +243,8 @@ Reaction 1. Irreversible reaction defined in simulation 2. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.074e-03 Total CO2 (mol/kg) = 6.571e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 @@ -287,7 +288,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.28 -8.61 -8.34 CaCO3 Calcite -0.13 -8.61 -8.48 CaCO3 @@ -343,7 +344,8 @@ Reaction 1. Irreversible reaction defined in simulation 2. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.144e-03 Total CO2 (mol/kg) = 7.071e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 @@ -387,7 +389,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.38 -8.71 -8.34 CaCO3 Calcite -0.23 -8.71 -8.48 CaCO3 @@ -424,7 +426,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 1.91e-03 liters Molar volume: 2.22e+01 liters/mole @@ -456,7 +458,8 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.214e-03 Total CO2 (mol/kg) = 7.565e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 @@ -500,7 +503,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.45 -8.79 -8.34 CaCO3 Calcite -0.31 -8.79 -8.48 CaCO3 @@ -537,7 +540,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 1.43e-02 liters Molar volume: 2.22e+01 liters/mole @@ -569,7 +572,8 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 5.283e-03 Total CO2 (mol/kg) = 8.023e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 @@ -613,7 +617,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.51 -8.84 -8.34 CaCO3 Calcite -0.36 -8.84 -8.48 CaCO3 @@ -650,7 +654,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 6.67e-02 liters Molar volume: 2.22e+01 liters/mole @@ -682,7 +686,8 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 5.556e-03 Total CO2 (mol/kg) = 9.733e-03 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 @@ -726,7 +731,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.65 -8.98 -8.34 CaCO3 Calcite -0.51 -8.98 -8.48 CaCO3 @@ -763,7 +768,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 1.83e-01 liters Molar volume: 2.22e+01 liters/mole @@ -795,7 +800,8 @@ NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.070e-03 Total CO2 (mol/kg) = 1.261e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -839,7 +845,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.77 -9.11 -8.34 CaCO3 Calcite -0.63 -9.11 -8.48 CaCO3 @@ -876,7 +882,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 4.56e-01 liters Molar volume: 2.22e+01 liters/mole @@ -908,7 +914,8 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.899e-03 Total CO2 (mol/kg) = 1.661e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -952,7 +959,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.85 -9.18 -8.34 CaCO3 Calcite -0.70 -9.18 -8.48 CaCO3 @@ -989,7 +996,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 1.10e+00 liters Molar volume: 2.22e+01 liters/mole @@ -1021,7 +1028,8 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 7.773e-03 Total CO2 (mol/kg) = 2.054e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 @@ -1065,7 +1073,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.87 -9.21 -8.34 CaCO3 Calcite -0.73 -9.21 -8.48 CaCO3 @@ -1102,7 +1110,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 2.44e+00 liters Molar volume: 2.22e+01 liters/mole @@ -1134,7 +1142,8 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.302e-03 Total CO2 (mol/kg) = 2.308e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 @@ -1178,7 +1187,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.89 -9.22 -8.34 CaCO3 Calcite -0.74 -9.22 -8.48 CaCO3 @@ -1215,7 +1224,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 5.29e+00 liters Molar volume: 2.22e+01 liters/mole @@ -1247,7 +1256,8 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.570e-03 Total CO2 (mol/kg) = 2.450e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 @@ -1291,7 +1301,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.89 -9.23 -8.34 CaCO3 Calcite -0.75 -9.23 -8.48 CaCO3 @@ -1328,7 +1338,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 1.10e+01 liters Molar volume: 2.22e+01 liters/mole @@ -1360,7 +1370,8 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.694e-03 Total CO2 (mol/kg) = 2.520e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.211e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 @@ -1404,7 +1415,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.90 -9.24 -8.34 CaCO3 Calcite -0.76 -9.24 -8.48 CaCO3 @@ -1441,7 +1452,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1000 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 2.25e+01 liters Molar volume: 2.22e+01 liters/mole @@ -1473,7 +1484,8 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08 Mass of water (kg) = 1.001e+00 Total alkalinity (eq/kg) = 8.752e-03 Total CO2 (mol/kg) = 2.556e-02 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 Electrical balance (eq) = -1.073e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 @@ -1517,7 +1529,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.90 -9.24 -8.34 CaCO3 Calcite -0.76 -9.24 -8.48 CaCO3 @@ -1576,7 +1588,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0024 atmospheres +Total pressure: 0.00 atmospheres Gas volume: 2.25e+01 liters Molar volume: 1.03e+04 liters/mole @@ -1608,8 +1620,8 @@ NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.005e-03 Total CO2 (mol/kg) = 4.930e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.002 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.01 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1653,7 +1665,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 1.06 -7.28 -8.34 CaCO3 Calcite 1.20 -7.28 -8.48 CaCO3 @@ -1690,7 +1702,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0034 atmospheres +Total pressure: 0.00 atmospheres Gas volume: 2.25e+01 liters Molar volume: 7.11e+03 liters/mole @@ -1722,8 +1734,8 @@ NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.005e-03 Total CO2 (mol/kg) = 4.972e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.01 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1767,7 +1779,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 0.96 -7.37 -8.34 CaCO3 Calcite 1.11 -7.37 -8.48 CaCO3 @@ -1804,7 +1816,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0045 atmospheres +Total pressure: 0.00 atmospheres Gas volume: 2.25e+01 liters Molar volume: 5.40e+03 liters/mole @@ -1836,8 +1848,8 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.006e-03 Total CO2 (mol/kg) = 5.006e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.005 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.01 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1881,7 +1893,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 0.89 -7.45 -8.34 CaCO3 Calcite 1.03 -7.45 -8.48 CaCO3 @@ -1918,7 +1930,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0056 atmospheres +Total pressure: 0.01 atmospheres Gas volume: 2.25e+01 liters Molar volume: 4.35e+03 liters/mole @@ -1950,8 +1962,8 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.007e-03 Total CO2 (mol/kg) = 5.036e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.006 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.01 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1995,7 +2007,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 0.82 -7.51 -8.34 CaCO3 Calcite 0.97 -7.51 -8.48 CaCO3 @@ -2032,7 +2044,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0100 atmospheres +Total pressure: 0.01 atmospheres Gas volume: 2.25e+01 liters Molar volume: 2.44e+03 liters/mole @@ -2064,8 +2076,8 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.010e-03 Total CO2 (mol/kg) = 5.135e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.010 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.01 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -2109,7 +2121,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 0.63 -7.71 -8.34 CaCO3 Calcite 0.77 -7.71 -8.48 CaCO3 @@ -2146,7 +2158,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0188 atmospheres +Total pressure: 0.02 atmospheres Gas volume: 2.25e+01 liters Molar volume: 1.30e+03 liters/mole @@ -2178,8 +2190,8 @@ NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.019e-03 Total CO2 (mol/kg) = 5.299e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.019 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.02 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -2223,7 +2235,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 0.39 -7.94 -8.34 CaCO3 Calcite 0.53 -7.94 -8.48 CaCO3 @@ -2260,7 +2272,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0365 atmospheres +Total pressure: 0.04 atmospheres Gas volume: 2.25e+01 liters Molar volume: 6.71e+02 liters/mole @@ -2292,8 +2304,8 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.043e-03 Total CO2 (mol/kg) = 5.605e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.036 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.04 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -2337,7 +2349,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite 0.13 -8.21 -8.34 CaCO3 Calcite 0.27 -8.21 -8.48 CaCO3 @@ -2374,7 +2386,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.0718 atmospheres +Total pressure: 0.07 atmospheres Gas volume: 2.25e+01 liters Molar volume: 3.41e+02 liters/mole @@ -2406,8 +2418,8 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.110e-03 Total CO2 (mol/kg) = 6.217e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.072 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.08 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 @@ -2451,7 +2463,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 @@ -2488,7 +2500,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.1390 atmospheres +Total pressure: 0.14 atmospheres Gas volume: 2.25e+01 liters Molar volume: 1.76e+02 liters/mole @@ -2520,8 +2532,8 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.278e-03 Total CO2 (mol/kg) = 7.416e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.139 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.14 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -2565,7 +2577,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.40 -8.74 -8.34 CaCO3 Calcite -0.26 -8.74 -8.48 CaCO3 @@ -2602,7 +2614,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.2765 atmospheres +Total pressure: 0.28 atmospheres Gas volume: 2.25e+01 liters Molar volume: 8.85e+01 liters/mole @@ -2634,8 +2646,8 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.714e-03 Total CO2 (mol/kg) = 9.953e-03 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.277 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.29 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -2679,7 +2691,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.63 -8.97 -8.34 CaCO3 Calcite -0.49 -8.97 -8.48 CaCO3 @@ -2716,7 +2728,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.5515 atmospheres +Total pressure: 0.55 atmospheres Gas volume: 2.25e+01 liters Molar volume: 4.44e+01 liters/mole @@ -2748,8 +2760,8 @@ NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.713e-03 Total CO2 (mol/kg) = 1.515e-02 - Temperature (deg C) = 25.000 - Pressure (atm) = 0.551 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.55 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -2793,7 +2805,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.81 -9.14 -8.34 CaCO3 Calcite -0.66 -9.14 -8.48 CaCO3 @@ -2830,7 +2842,7 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.1013 atmospheres +Total pressure: 1.10 atmospheres Gas volume: 2.25e+01 liters Molar volume: 2.22e+01 liters/mole @@ -2862,8 +2874,8 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08 Mass of water (kg) = 1.001e+00 Total alkalinity (eq/kg) = 8.756e-03 Total CO2 (mol/kg) = 2.558e-02 - Temperature (deg C) = 25.000 - Pressure (atm) = 1.101 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.11 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 @@ -2907,7 +2919,7 @@ O(0) 0.000e+00 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.90 -9.24 -8.34 CaCO3 Calcite -0.76 -9.24 -8.48 CaCO3 diff --git a/ex8.out b/ex8.out index b1eae9b1..8c16ba94 100644 --- a/ex8.out +++ b/ex8.out @@ -88,7 +88,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 1.361e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 7.214e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -121,7 +121,7 @@ Zn 1.000e-07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -24.00 -27.15 -3.15 H2 @@ -152,7 +152,7 @@ Initial solution 2. Total alkalinity (eq/kg) = 1.452e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 7.292e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -185,7 +185,7 @@ Zn 1.000e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -24.00 -27.15 -3.15 H2 @@ -223,10 +223,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.273e-04 +Fix_H+ -5.00 -5.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.273e-04 ------------------------------Surface composition------------------------------ @@ -280,7 +280,7 @@ Hfo_w Total alkalinity (eq/kg) = -1.211e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 16 @@ -320,7 +320,7 @@ Zn 9.967e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.19 -43.34 -3.15 H2 @@ -357,10 +357,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.060e-04 +Fix_H+ -5.25 -5.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.060e-04 ------------------------------Surface composition------------------------------ @@ -414,7 +414,7 @@ Hfo_w Total alkalinity (eq/kg) = -6.809e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -9.671e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 15 @@ -454,7 +454,7 @@ Zn 9.910e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.25 -5.25 0.00 H+ H2(g) -40.12 -43.27 -3.15 H2 @@ -491,10 +491,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.815e-05 +Fix_H+ -5.50 -5.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 8.815e-05 ------------------------------Surface composition------------------------------ @@ -548,7 +548,7 @@ Hfo_w Total alkalinity (eq/kg) = -3.826e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -8.217e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 15 @@ -588,7 +588,7 @@ Zn 9.758e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.50 -5.50 0.00 H+ H2(g) -40.05 -43.20 -3.15 H2 @@ -625,10 +625,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 7.298e-05 +Fix_H+ -5.75 -5.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 7.298e-05 ------------------------------Surface composition------------------------------ @@ -682,7 +682,7 @@ Hfo_w Total alkalinity (eq/kg) = -2.146e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -6.891e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 15 @@ -722,7 +722,7 @@ Zn 9.368e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -39.97 -43.12 -3.15 H2 @@ -759,10 +759,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.997e-05 +Fix_H+ -6.00 -6.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 5.997e-05 ------------------------------Surface composition------------------------------ @@ -816,7 +816,7 @@ Hfo_w Total alkalinity (eq/kg) = -1.198e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -5.703e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 14 @@ -856,7 +856,7 @@ Zn 8.452e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.90 -43.05 -3.15 H2 @@ -893,10 +893,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 4.875e-05 +Fix_H+ -6.25 -6.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 4.875e-05 ------------------------------Surface composition------------------------------ @@ -950,7 +950,7 @@ Hfo_w Total alkalinity (eq/kg) = -6.569e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -4.650e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 @@ -990,7 +990,7 @@ Zn 6.676e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.83 -42.98 -3.15 H2 @@ -1027,10 +1027,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.904e-05 +Fix_H+ -6.50 -6.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 3.904e-05 ------------------------------Surface composition------------------------------ @@ -1084,7 +1084,7 @@ Hfo_w Total alkalinity (eq/kg) = -3.400e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.724e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 @@ -1124,7 +1124,7 @@ Zn 4.239e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.76 -42.91 -3.15 H2 @@ -1161,10 +1161,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.063e-05 +Fix_H+ -6.75 -6.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 3.063e-05 ------------------------------Surface composition------------------------------ @@ -1218,7 +1218,7 @@ Hfo_w Total alkalinity (eq/kg) = -1.389e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.913e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1258,7 +1258,7 @@ Zn 2.112e-08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.69 -42.84 -3.15 H2 @@ -1295,10 +1295,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 2.330e-05 +Fix_H+ -7.00 -7.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 2.330e-05 ------------------------------Surface composition------------------------------ @@ -1352,7 +1352,7 @@ Hfo_w Total alkalinity (eq/kg) = 1.491e-08 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.203e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1392,7 +1392,7 @@ Zn 8.799e-09 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.62 -42.77 -3.15 H2 @@ -1429,10 +1429,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.683e-05 +Fix_H+ -7.25 -7.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.683e-05 ------------------------------Surface composition------------------------------ @@ -1486,7 +1486,7 @@ Hfo_w Total alkalinity (eq/kg) = 1.738e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.576e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1526,7 +1526,7 @@ Zn 3.336e-09 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.25 -7.25 0.00 H+ H2(g) -39.55 -42.70 -3.15 H2 @@ -1563,10 +1563,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.097e-05 +Fix_H+ -7.50 -7.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.097e-05 ------------------------------Surface composition------------------------------ @@ -1620,7 +1620,7 @@ Hfo_w Total alkalinity (eq/kg) = 3.918e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.014e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1660,7 +1660,7 @@ Zn 1.216e-09 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.47 -42.62 -3.15 H2 @@ -1697,10 +1697,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.425e-06 +Fix_H+ -7.75 -7.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 5.425e-06 ------------------------------Surface composition------------------------------ @@ -1754,7 +1754,7 @@ Hfo_w Total alkalinity (eq/kg) = 7.432e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -4.965e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -1794,7 +1794,7 @@ Zn 4.397e-10 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.40 -42.55 -3.15 H2 @@ -1831,10 +1831,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.388e-07 +Fix_H+ -8.00 -8.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -1.388e-07 ------------------------------Surface composition------------------------------ @@ -1888,7 +1888,7 @@ Hfo_w Total alkalinity (eq/kg) = 1.348e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.788e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -1928,7 +1928,7 @@ Zn 1.626e-10 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.33 -42.48 -3.15 H2 @@ -1965,10 +1965,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.399e-04 +Fix_H+ -5.00 -5.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.399e-04 ------------------------------Surface composition------------------------------ @@ -2022,7 +2022,7 @@ Hfo_w Total alkalinity (eq/kg) = -1.211e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 21 @@ -2062,7 +2062,7 @@ Zn 9.969e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.19 -43.34 -3.15 H2 @@ -2099,10 +2099,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.178e-04 +Fix_H+ -5.25 -5.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.178e-04 ------------------------------Surface composition------------------------------ @@ -2156,7 +2156,7 @@ Hfo_w Total alkalinity (eq/kg) = -6.800e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -9.693e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 21 @@ -2196,7 +2196,7 @@ Zn 9.923e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.25 -5.25 0.00 H+ H2(g) -40.12 -43.27 -3.15 H2 @@ -2233,10 +2233,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 9.839e-05 +Fix_H+ -5.50 -5.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 9.839e-05 ------------------------------Surface composition------------------------------ @@ -2290,7 +2290,7 @@ Hfo_w Total alkalinity (eq/kg) = -3.810e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -8.263e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 21 @@ -2330,7 +2330,7 @@ Zn 9.832e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.50 -5.50 0.00 H+ H2(g) -40.05 -43.20 -3.15 H2 @@ -2367,10 +2367,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.089e-05 +Fix_H+ -5.75 -5.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 8.089e-05 ------------------------------Surface composition------------------------------ @@ -2424,7 +2424,7 @@ Hfo_w Total alkalinity (eq/kg) = -2.117e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -6.973e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 23 @@ -2464,7 +2464,7 @@ Zn 9.698e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -39.97 -43.12 -3.15 H2 @@ -2501,10 +2501,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 6.529e-05 +Fix_H+ -6.00 -6.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 6.529e-05 ------------------------------Surface composition------------------------------ @@ -2558,7 +2558,7 @@ Hfo_w Total alkalinity (eq/kg) = -1.147e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -5.823e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 @@ -2598,7 +2598,7 @@ Zn 9.549e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.90 -43.05 -3.15 H2 @@ -2635,10 +2635,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.100e-05 +Fix_H+ -6.25 -6.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 5.100e-05 ------------------------------Surface composition------------------------------ @@ -2692,7 +2692,7 @@ Hfo_w Total alkalinity (eq/kg) = -5.666e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -4.813e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 @@ -2732,7 +2732,7 @@ Zn 9.374e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.83 -42.98 -3.15 H2 @@ -2769,10 +2769,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.598e-05 +Fix_H+ -6.50 -6.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 3.598e-05 ------------------------------Surface composition------------------------------ @@ -2826,7 +2826,7 @@ Hfo_w Total alkalinity (eq/kg) = -1.809e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.959e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 @@ -2866,7 +2866,7 @@ Zn 9.074e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.76 -42.91 -3.15 H2 @@ -2903,10 +2903,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.709e-05 +Fix_H+ -6.75 -6.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.709e-05 ------------------------------Surface composition------------------------------ @@ -2960,7 +2960,7 @@ Hfo_w Total alkalinity (eq/kg) = 1.361e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -3.290e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 @@ -3000,7 +3000,7 @@ Zn 8.483e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.69 -42.84 -3.15 H2 @@ -3037,10 +3037,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -7.621e-06 +Fix_H+ -7.00 -7.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -7.621e-06 ------------------------------Surface composition------------------------------ @@ -3094,7 +3094,7 @@ Hfo_w Total alkalinity (eq/kg) = 4.762e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 @@ -3134,7 +3134,7 @@ Zn 7.501e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.62 -42.77 -3.15 H2 @@ -3171,10 +3171,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -3.628e-05 +Fix_H+ -7.25 -7.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -3.628e-05 ------------------------------Surface composition------------------------------ @@ -3228,7 +3228,7 @@ Hfo_w Total alkalinity (eq/kg) = 9.321e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.514e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 24 @@ -3268,7 +3268,7 @@ Zn 6.245e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.25 -7.25 0.00 H+ H2(g) -39.55 -42.70 -3.15 H2 @@ -3305,10 +3305,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -6.533e-05 +Fix_H+ -7.50 -7.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -6.533e-05 ------------------------------Surface composition------------------------------ @@ -3362,7 +3362,7 @@ Hfo_w Total alkalinity (eq/kg) = 1.643e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.290e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 24 @@ -3402,7 +3402,7 @@ Zn 4.942e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.47 -42.62 -3.15 H2 @@ -3439,10 +3439,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -9.246e-05 +Fix_H+ -7.75 -7.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -9.246e-05 ------------------------------Surface composition------------------------------ @@ -3496,7 +3496,7 @@ Hfo_w Total alkalinity (eq/kg) = 2.853e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -2.082e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 @@ -3536,7 +3536,7 @@ Zn 3.750e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.40 -42.55 -3.15 H2 @@ -3573,10 +3573,10 @@ Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04 +Fix_H+ -8.00 -8.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04 ------------------------------Surface composition------------------------------ @@ -3630,7 +3630,7 @@ Hfo_w Total alkalinity (eq/kg) = 4.985e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.856e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 26 @@ -3670,7 +3670,7 @@ Zn 2.761e-05 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.33 -42.48 -3.15 H2 diff --git a/ex9.out b/ex9.out index 417efc15..93711e50 100644 --- a/ex9.out +++ b/ex9.out @@ -175,7 +175,7 @@ Initial solution 1. Total alkalinity (eq/kg) = 2.308e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = -1.911e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 @@ -207,7 +207,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -239,9 +239,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 -----------------------------Solution composition------------------------------ @@ -264,7 +264,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 Total alkalinity (eq/kg) = 1.289e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.750e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 @@ -310,7 +310,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.64 5.64 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -337,9 +337,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 -----------------------------Solution composition------------------------------ @@ -362,7 +362,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 Total alkalinity (eq/kg) = 2.025e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 8.671e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 @@ -408,7 +408,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.65 5.65 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -435,9 +435,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 -----------------------------Solution composition------------------------------ @@ -460,7 +460,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 Total alkalinity (eq/kg) = 3.639e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 9.637e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 @@ -506,7 +506,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -533,9 +533,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 -----------------------------Solution composition------------------------------ @@ -558,7 +558,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 Total alkalinity (eq/kg) = 5.592e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 6.897e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 @@ -604,7 +604,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -631,9 +631,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 -----------------------------Solution composition------------------------------ @@ -656,7 +656,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 Total alkalinity (eq/kg) = 7.467e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 6.912e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 @@ -702,7 +702,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -729,9 +729,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 -----------------------------Solution composition------------------------------ @@ -754,7 +754,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 Total alkalinity (eq/kg) = 9.873e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 6.905e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 @@ -800,7 +800,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -827,9 +827,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 -----------------------------Solution composition------------------------------ @@ -852,7 +852,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 Total alkalinity (eq/kg) = 1.233e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 6.904e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 @@ -898,7 +898,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -925,9 +925,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 -----------------------------Solution composition------------------------------ @@ -950,7 +950,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 Total alkalinity (eq/kg) = 1.542e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 6.899e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 @@ -996,7 +996,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -1023,9 +1023,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 -----------------------------Solution composition------------------------------ @@ -1048,7 +1048,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 Total alkalinity (eq/kg) = 1.758e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 5.286e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 @@ -1094,7 +1094,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -1121,9 +1121,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 -----------------------------Solution composition------------------------------ @@ -1146,7 +1146,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 Total alkalinity (eq/kg) = 1.929e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 5.594e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 @@ -1192,7 +1192,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 @@ -1219,9 +1219,9 @@ Kinetics 1. Kinetics defined in simulation 2. -------------------------------Phase assemblage-------------------------------- Moles in assemblage -Phase SI log IAP log KT Initial Final Delta +Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 -----------------------------Solution composition------------------------------ @@ -1244,7 +1244,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 Total alkalinity (eq/kg) = 2.073e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.000 + Temperature (deg C) = 25.00 Electrical balance (eq) = 5.637e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 @@ -1290,7 +1290,7 @@ O(0) 5.466e-04 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log KT + Phase SI log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2