From 2e0d42d6b53afb78ddb92892f68d8083173478c7 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 16:55:07 -0600 Subject: [PATCH] [phreeqc3] Made it so tests can be run in parallel --- .gitignore | 22 +- mytest/rho_CaKMgNaCl.out | 10 +- mytest/rho_CaNaCl.out | 10 +- mytest/rho_MgCaCl.out | 1042 ++++++++++++++++++++++++++++---------- mytest/rho_MgNaCl.out | 10 +- 5 files changed, 812 insertions(+), 282 deletions(-) diff --git a/.gitignore b/.gitignore index f056ef3c2..cf621738c 100644 --- a/.gitignore +++ b/.gitignore @@ -104,25 +104,29 @@ /mytest/out1 /mytest/phreeqc.log /mytest/reldiff.exe +/mytest/rho_CaKMgNaCl.15.prn +/mytest/rho_CaKMgNaCl.25.prn +/mytest/rho_CaKMgNaCl.35.prn +/mytest/rho_CaKMgNaCl.45.prn +/mytest/rho_CaNaCl.25.prn +/mytest/rho_CaNaCl.49.prn +/mytest/rho_CaNaCl.5.prn +/mytest/rho_CaNaCl.99.prn /mytest/rho_MgCaCl.24.prn -/mytest/rho_MgNaCl.24.prn /mytest/rho_MgCaCl.49.prn -/mytest/rho_MgNaCl.49.prn /mytest/rho_MgCaCl.5.prn -/mytest/rho_MgNaCl.5.prn /mytest/rho_MgCaCl.74.prn -/mytest/rho_MgNaCl.74.prn /mytest/rho_MgCaCl.99.prn +/mytest/rho_MgNaCl.24.prn +/mytest/rho_MgNaCl.49.prn +/mytest/rho_MgNaCl.5.prn +/mytest/rho_MgNaCl.74.prn /mytest/rho_MgNaCl.99.prn -/mytest/rho_CaKMgNaCl.15.prn -/mytest/rho_CaKMgNaCl.25.prn -/mytest/rho_CaKMgNaCl.35.prn -/mytest/rho_CaKMgNaCl.45.prn /mytest/run_copy_test.bat /mytest/sel_o$$$101.prn -/mytest/selected.sel /mytest/selected_output_1.sel /mytest/selected_output_100.sel +/mytest/selected.sel # /packages/ diff --git a/mytest/rho_CaKMgNaCl.out b/mytest/rho_CaKMgNaCl.out index ff51cb789..332b40384 100644 --- a/mytest/rho_CaKMgNaCl.out +++ b/mytest/rho_CaKMgNaCl.out @@ -39,7 +39,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rhoCaKMgNaCl15.prn + file rho_CaKMgNaCl.15.prn reset false PRINT selected_output true @@ -155,7 +155,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rhoCaKMgNaCl15.prn ... + Reading data from rho_CaKMgNaCl.15.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1570,7 +1570,7 @@ Reading input data for simulation 20. ------------------------------------- - Reading data from rhoCaKMgNaCl25.prn ... + Reading data from rho_CaKMgNaCl.25.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -3741,7 +3741,7 @@ Reading input data for simulation 47. ------------------------------------- - Reading data from rhoCaKMgNaCl35.prn ... + Reading data from rho_CaKMgNaCl.35.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -5912,7 +5912,7 @@ Reading input data for simulation 74. ------------------------------------- - Reading data from rhoCaKMgNaCl45.prn ... + Reading data from rho_CaKMgNaCl.45.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- diff --git a/mytest/rho_CaNaCl.out b/mytest/rho_CaNaCl.out index 8a85f0f2a..a8c0a13ce 100644 --- a/mytest/rho_CaNaCl.out +++ b/mytest/rho_CaNaCl.out @@ -38,7 +38,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rho5.prn + file rho_CaNaCl.5.prn reset false selected_out true USER_GRAPH @@ -144,7 +144,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rho5.prn ... + Reading data from rho_CaNaCl.5.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1243,7 +1243,7 @@ Reading input data for simulation 18. ------------------------------------- - Reading data from rho25.prn ... + Reading data from rho_CaNaCl.25.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -15917,7 +15917,7 @@ Reading input data for simulation 215. -------------------------------------- - Reading data from rho49.prn ... + Reading data from rho_CaNaCl.49.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -17466,7 +17466,7 @@ Reading input data for simulation 237. -------------------------------------- - Reading data from rho99.prn ... + Reading data from rho_CaNaCl.99.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- diff --git a/mytest/rho_MgCaCl.out b/mytest/rho_MgCaCl.out index 3c63dc4f7..b6909cee2 100644 --- a/mytest/rho_MgCaCl.out +++ b/mytest/rho_MgCaCl.out @@ -35,7 +35,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rho24.prn + file rho_MgCaCl.24.prn reset false selected_out true USER_GRAPH @@ -141,7 +141,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rho24.prn ... + Reading data from rho_MgCaCl.24.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1690,7 +1690,7 @@ Reading input data for simulation 24. ------------------------------------- - Reading data from rho49.prn ... + Reading data from rho_MgCaCl.49.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -2526,60 +2526,59 @@ Initial solution 12. Elements Molality Moles - Cl 3.387e+00 3.387e+00 Charge balance - Mg 1.052e+00 1.052e+00 - Na 1.282e+00 1.282e+00 + Ca 1.095e+00 1.095e+00 + Cl 3.107e+00 3.107e+00 Charge balance + Mg 4.591e-01 4.591e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 254445 - Density (g/cm³) = 1.10686 - Volume (L) = 1.06169 - Viscosity (mPa s) = 0.92495 - Activity of water = 0.903 - Ionic strength (mol/kgw) = 4.439e+00 + Specific Conductance (µS/cm, 50°C) = 246416 + Density (g/cm³) = 1.10934 + Volume (L) = 1.05035 + Viscosity (mPa s) = 0.90596 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.661e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.917e-04 + Total alkalinity (eq/kg) = 1.922e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -1.224e-14 + Electrical balance (eq) = -1.699e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110128e+02 - Total O = 5.550661e+01 + Iterations = 6 + Total H = 1.110126e+02 + Total O = 5.550641e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.025e-06 4.838e-07 -5.989 -6.315 -0.326 3.50 - H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.027e-01 1.744 -0.044 0.000 18.23 -Cl 3.387e+00 - Cl- 3.387e+00 1.940e+00 0.530 0.288 -0.242 20.18 - HCl 7.431e-10 5.758e-08 -9.129 -7.240 1.889 (0) -H(0) 4.042e-26 - H2 2.021e-26 5.616e-26 -25.694 -25.251 0.444 28.59 -Mg 1.052e+00 - Mg+2 1.052e+00 9.610e-01 0.022 -0.017 -0.039 -19.08 - MgOH+ 3.908e-04 2.452e-04 -3.408 -3.611 -0.203 (0) -Na 1.282e+00 - Na+ 1.282e+00 1.515e+00 0.108 0.180 0.072 1.33 - NaOH 2.640e-17 7.336e-17 -16.578 -16.135 0.444 (0) -O(0) 1.656e-35 - O2 8.280e-36 2.301e-35 -35.082 -34.638 0.444 31.89 + OH- 1.050e-06 4.934e-07 -5.979 -6.307 -0.328 3.81 + H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.208e-01 1.744 -0.036 0.000 18.23 +Ca 1.095e+00 + Ca+2 1.095e+00 6.363e-01 0.039 -0.196 -0.236 -14.13 + CaOH+ 4.041e-07 9.730e-07 -6.394 -6.012 0.382 (0) +Cl 3.107e+00 + Cl- 3.107e+00 1.786e+00 0.492 0.252 -0.240 20.22 + HCl 5.506e-10 5.302e-08 -9.259 -7.276 1.984 (0) +H(0) 3.841e-26 + H2 1.920e-26 5.616e-26 -25.717 -25.251 0.466 28.59 +Mg 4.591e-01 + Mg+2 4.589e-01 4.593e-01 -0.338 -0.338 0.000 -18.98 + MgOH+ 1.909e-04 1.195e-04 -3.719 -3.923 -0.203 (0) +O(0) 1.637e-35 + O2 8.185e-36 2.394e-35 -35.087 -34.621 0.466 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.97 -0.04 0.92 H2O - Halite -1.12 0.47 1.59 NaCl - O2(g) -31.61 -34.64 -3.03 O2 + H2O(g) -0.96 -0.04 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2602,60 +2601,59 @@ Initial solution 13. Elements Molality Moles - Cl 3.598e+00 3.598e+00 Charge balance - Mg 8.856e-01 8.856e-01 - Na 1.827e+00 1.827e+00 + Ca 9.587e-01 9.587e-01 + Cl 3.113e+00 3.113e+00 Charge balance + Mg 5.979e-01 5.979e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 269998 - Density (g/cm³) = 1.11327 - Volume (L) = 1.06992 - Viscosity (mPa s) = 0.92110 - Activity of water = 0.893 - Ionic strength (mol/kgw) = 4.483e+00 + Specific Conductance (µS/cm, 50°C) = 244173 + Density (g/cm³) = 1.10818 + Volume (L) = 1.04976 + Viscosity (mPa s) = 0.91370 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.669e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.322e-04 + Total alkalinity (eq/kg) = 2.508e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -3.008e-13 + Electrical balance (eq) = -1.802e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110128e+02 - Total O = 5.550655e+01 + Iterations = 6 + Total H = 1.110127e+02 + Total O = 5.550647e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.014e-06 4.784e-07 -5.994 -6.320 -0.326 3.56 - H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 8.927e-01 1.744 -0.049 0.000 18.23 -Cl 3.598e+00 - Cl- 3.598e+00 2.062e+00 0.556 0.314 -0.242 20.19 - HCl 7.563e-10 6.122e-08 -9.121 -7.213 1.908 (0) -H(0) 4.001e-26 - H2 2.000e-26 5.616e-26 -25.699 -25.251 0.448 28.59 -Mg 8.856e-01 - Mg+2 8.852e-01 8.235e-01 -0.053 -0.084 -0.031 -19.06 - MgOH+ 3.313e-04 2.077e-04 -3.480 -3.682 -0.203 (0) -Na 1.827e+00 - Na+ 1.827e+00 2.175e+00 0.262 0.338 0.076 1.34 - NaOH 3.710e-17 1.042e-16 -16.431 -15.982 0.448 (0) -O(0) 1.603e-35 - O2 8.015e-36 2.250e-35 -35.096 -34.648 0.448 31.89 + OH- 1.050e-06 4.933e-07 -5.979 -6.307 -0.328 3.82 + H+ 1.427e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 + H2O 5.551e+01 9.206e-01 1.744 -0.036 0.000 18.23 +Ca 9.587e-01 + Ca+2 9.587e-01 5.589e-01 -0.018 -0.253 -0.234 -14.13 + CaOH+ 3.538e-07 8.545e-07 -6.451 -6.068 0.383 (0) +Cl 3.113e+00 + Cl- 3.113e+00 1.790e+00 0.493 0.253 -0.240 20.22 + HCl 5.471e-10 5.313e-08 -9.262 -7.275 1.987 (0) +H(0) 3.833e-26 + H2 1.916e-26 5.616e-26 -25.717 -25.251 0.467 28.59 +Mg 5.979e-01 + Mg+2 5.977e-01 6.003e-01 -0.224 -0.222 0.002 -18.98 + MgOH+ 2.495e-04 1.562e-04 -3.603 -3.806 -0.203 (0) +O(0) 1.633e-35 + O2 8.167e-36 2.393e-35 -35.088 -34.621 0.467 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.97 -0.05 0.92 H2O - Halite -0.94 0.65 1.59 NaCl - O2(g) -31.62 -34.65 -3.03 O2 + H2O(g) -0.96 -0.04 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2678,27 +2676,27 @@ Initial solution 14. Elements Molality Moles - Cl 3.839e+00 3.839e+00 Charge balance - Mg 7.640e-01 7.640e-01 - Na 2.311e+00 2.311e+00 + Ca 7.648e-01 7.648e-01 + Cl 3.024e+00 3.024e+00 Charge balance + Mg 7.474e-01 7.474e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 284493 - Density (g/cm³) = 1.12051 - Volume (L) = 1.07790 - Viscosity (mPa s) = 0.92825 - Activity of water = 0.882 - Ionic strength (mol/kgw) = 4.602e+00 + Specific Conductance (µS/cm, 50°C) = 237407 + Density (g/cm³) = 1.10340 + Volume (L) = 1.04771 + Viscosity (mPa s) = 0.91103 + Activity of water = 0.923 + Ionic strength (mol/kgw) = 4.536e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.980e-04 + Total alkalinity (eq/kg) = 2.967e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -6.693e-12 + Electrical balance (eq) = -7.042e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 + Iterations = 6 Total H = 1.110127e+02 Total O = 5.550651e+01 @@ -2707,31 +2705,30 @@ Initial solution 14. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.005e-06 4.729e-07 -5.998 -6.325 -0.328 3.73 - H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 8.825e-01 1.744 -0.054 0.000 18.23 -Cl 3.839e+00 - Cl- 3.839e+00 2.205e+00 0.584 0.343 -0.241 20.21 - HCl 7.195e-10 6.544e-08 -9.143 -7.184 1.959 (0) -H(0) 3.892e-26 - H2 1.946e-26 5.616e-26 -25.711 -25.251 0.460 28.59 -Mg 7.640e-01 - Mg+2 7.637e-01 7.462e-01 -0.117 -0.127 -0.010 -19.01 - MgOH+ 2.971e-04 1.861e-04 -3.527 -3.730 -0.203 (0) -Na 2.311e+00 - Na+ 2.311e+00 2.807e+00 0.364 0.448 0.084 1.36 - NaOH 4.605e-17 1.329e-16 -16.337 -15.877 0.460 (0) -O(0) 1.524e-35 - O2 7.620e-36 2.199e-35 -35.118 -34.658 0.460 31.89 + OH- 1.050e-06 4.946e-07 -5.979 -6.306 -0.327 3.64 + H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.229e-01 1.744 -0.035 0.000 18.23 +Ca 7.648e-01 + Ca+2 7.648e-01 4.269e-01 -0.116 -0.370 -0.253 -14.19 + CaOH+ 2.835e-07 6.544e-07 -6.547 -6.184 0.363 (0) +Cl 3.024e+00 + Cl- 3.024e+00 1.735e+00 0.481 0.239 -0.241 20.20 + HCl 6.043e-10 5.149e-08 -9.219 -7.288 1.931 (0) +H(0) 3.952e-26 + H2 1.976e-26 5.616e-26 -25.704 -25.251 0.454 28.59 +Mg 7.474e-01 + Mg+2 7.471e-01 7.102e-01 -0.127 -0.149 -0.022 -19.04 + MgOH+ 2.955e-04 1.852e-04 -3.529 -3.732 -0.203 (0) +O(0) 1.693e-35 + O2 8.463e-36 2.405e-35 -35.072 -34.619 0.454 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.98 -0.05 0.92 H2O - Halite -0.80 0.79 1.59 NaCl - O2(g) -31.63 -34.66 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2754,60 +2751,59 @@ Initial solution 15. Elements Molality Moles - Cl 4.044e+00 4.044e+00 Charge balance - Mg 6.180e-01 6.180e-01 - Na 2.809e+00 2.809e+00 + Ca 5.907e-01 5.907e-01 + Cl 2.922e+00 2.922e+00 Charge balance + Mg 8.703e-01 8.703e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 297967 - Density (g/cm³) = 1.12656 - Volume (L) = 1.08559 - Viscosity (mPa s) = 0.93048 - Activity of water = 0.873 - Ionic strength (mol/kgw) = 4.662e+00 + Specific Conductance (µS/cm, 50°C) = 230223 + Density (g/cm³) = 1.09834 + Volume (L) = 1.04560 + Viscosity (mPa s) = 0.90603 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.382e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.447e-04 + Total alkalinity (eq/kg) = 3.246e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -6.940e-11 + Electrical balance (eq) = -2.181e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110127e+02 - Total O = 5.550646e+01 + Iterations = 6 + Total H = 1.110128e+02 + Total O = 5.550654e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.960e-07 4.678e-07 -6.002 -6.330 -0.328 3.81 - H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 8.730e-01 1.744 -0.059 0.000 18.23 -Cl 4.044e+00 - Cl- 4.044e+00 2.325e+00 0.607 0.366 -0.240 20.22 - HCl 7.157e-10 6.902e-08 -9.145 -7.161 1.984 (0) -H(0) 3.839e-26 - H2 1.920e-26 5.616e-26 -25.717 -25.251 0.466 28.59 -Mg 6.180e-01 - Mg+2 6.178e-01 6.187e-01 -0.209 -0.209 0.001 -18.98 - MgOH+ 2.438e-04 1.526e-04 -3.613 -3.816 -0.203 (0) -Na 2.809e+00 - Na+ 2.809e+00 3.447e+00 0.449 0.537 0.089 1.37 - NaOH 5.517e-17 1.614e-16 -16.258 -15.792 0.466 (0) -O(0) 1.471e-35 - O2 7.356e-36 2.152e-35 -35.133 -34.667 0.466 31.89 + OH- 1.049e-06 4.960e-07 -5.979 -6.305 -0.325 3.43 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.255e-01 1.744 -0.034 0.000 18.23 +Ca 5.907e-01 + Ca+2 5.907e-01 3.138e-01 -0.229 -0.503 -0.275 -14.26 + CaOH+ 2.201e-07 4.823e-07 -6.657 -6.317 0.341 (0) +Cl 2.922e+00 + Cl- 2.922e+00 1.672e+00 0.466 0.223 -0.242 20.17 + HCl 6.770e-10 4.963e-08 -9.169 -7.304 1.865 (0) +H(0) 4.095e-26 + H2 2.047e-26 5.616e-26 -25.689 -25.251 0.438 28.59 +Mg 8.703e-01 + Mg+2 8.700e-01 7.764e-01 -0.060 -0.110 -0.049 -19.10 + MgOH+ 3.235e-04 2.030e-04 -3.490 -3.692 -0.202 (0) +O(0) 1.763e-35 + O2 8.817e-36 2.419e-35 -35.055 -34.616 0.438 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.98 -0.06 0.92 H2O - Halite -0.68 0.90 1.59 NaCl - O2(g) -31.64 -34.67 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2830,60 +2826,59 @@ Initial solution 16. Elements Molality Moles - Cl 4.237e+00 4.237e+00 Charge balance - Mg 4.605e-01 4.605e-01 - Na 3.316e+00 3.316e+00 + Ca 4.429e-01 4.429e-01 + Cl 2.956e+00 2.956e+00 Charge balance + Mg 1.035e+00 1.035e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 311040 - Density (g/cm³) = 1.13212 - Volume (L) = 1.09322 - Viscosity (mPa s) = 0.93150 - Activity of water = 0.864 - Ionic strength (mol/kgw) = 4.698e+00 + Specific Conductance (µS/cm, 50°C) = 228425 + Density (g/cm³) = 1.09797 + Volume (L) = 1.04531 + Viscosity (mPa s) = 0.92115 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.434e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.833e-04 + Total alkalinity (eq/kg) = 3.939e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -4.938e-10 + Electrical balance (eq) = -3.260e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+02 - Total O = 5.550640e+01 + Iterations = 6 + Total H = 1.110128e+02 + Total O = 5.550661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.862e-07 4.629e-07 -6.006 -6.335 -0.329 3.86 - H+ 1.427e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 8.638e-01 1.744 -0.064 0.000 18.23 -Cl 4.237e+00 - Cl- 4.237e+00 2.437e+00 0.627 0.387 -0.240 20.22 - HCl 7.247e-10 7.235e-08 -9.140 -7.141 1.999 (0) -H(0) 3.808e-26 - H2 1.904e-26 5.616e-26 -25.720 -25.251 0.470 28.59 -Mg 4.605e-01 - Mg+2 4.604e-01 4.679e-01 -0.337 -0.330 0.007 -18.97 - MgOH+ 1.825e-04 1.142e-04 -3.739 -3.942 -0.204 (0) -Na 3.316e+00 - Na+ 3.316e+00 4.094e+00 0.521 0.612 0.092 1.38 - NaOH 6.431e-17 1.897e-16 -16.192 -15.722 0.470 (0) -O(0) 1.429e-35 - O2 7.143e-36 2.107e-35 -35.146 -34.676 0.470 31.89 + OH- 1.049e-06 4.955e-07 -5.979 -6.305 -0.326 3.50 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.246e-01 1.744 -0.034 0.000 18.23 +Ca 4.429e-01 + Ca+2 4.429e-01 2.392e-01 -0.354 -0.621 -0.268 -14.24 + CaOH+ 1.647e-07 3.673e-07 -6.783 -6.435 0.348 (0) +Cl 2.956e+00 + Cl- 2.956e+00 1.693e+00 0.471 0.229 -0.242 20.18 + HCl 6.520e-10 5.025e-08 -9.186 -7.299 1.887 (0) +H(0) 4.047e-26 + H2 2.023e-26 5.616e-26 -25.694 -25.251 0.443 28.59 +Mg 1.035e+00 + Mg+2 1.035e+00 9.431e-01 0.015 -0.025 -0.040 -19.08 + MgOH+ 3.928e-04 2.464e-04 -3.406 -3.608 -0.203 (0) +O(0) 1.740e-35 + O2 8.698e-36 2.414e-35 -35.061 -34.617 0.443 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.99 -0.06 0.92 H2O - Halite -0.59 1.00 1.59 NaCl - O2(g) -31.65 -34.68 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2906,60 +2901,59 @@ Initial solution 17. Elements Molality Moles - Cl 4.529e+00 4.529e+00 Charge balance - Mg 3.538e-01 3.538e-01 - Na 3.822e+00 3.822e+00 + Ca 3.025e-01 3.025e-01 + Cl 2.931e+00 2.931e+00 Charge balance + Mg 1.163e+00 1.163e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 324650 - Density (g/cm³) = 1.14055 - Volume (L) = 1.10212 - Viscosity (mPa s) = 0.95029 - Activity of water = 0.852 - Ionic strength (mol/kgw) = 4.883e+00 + Specific Conductance (µS/cm, 50°C) = 224508 + Density (g/cm³) = 1.09577 + Volume (L) = 1.04433 + Viscosity (mPa s) = 0.92754 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.397e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.504e-04 + Total alkalinity (eq/kg) = 4.360e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -6.347e-09 + Electrical balance (eq) = -2.448e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+02 - Total O = 5.550637e+01 + Iterations = 6 + Total H = 1.110129e+02 + Total O = 5.550665e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.768e-07 4.566e-07 -6.010 -6.341 -0.330 4.11 - H+ 1.429e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 8.520e-01 1.744 -0.070 0.000 18.23 -Cl 4.529e+00 - Cl- 4.529e+00 2.614e+00 0.656 0.417 -0.239 20.25 - HCl 6.483e-10 7.759e-08 -9.188 -7.110 2.078 (0) -H(0) 3.649e-26 - H2 1.825e-26 5.616e-26 -25.739 -25.251 0.488 28.59 -Mg 3.538e-01 - Mg+2 3.536e-01 3.881e-01 -0.451 -0.411 0.040 -18.89 - MgOH+ 1.496e-04 9.345e-05 -3.825 -4.029 -0.204 (0) -Na 3.822e+00 - Na+ 3.822e+00 4.870e+00 0.582 0.688 0.105 1.41 - NaOH 7.231e-17 2.226e-16 -16.141 -15.653 0.488 (0) -O(0) 1.332e-35 - O2 6.660e-36 2.050e-35 -35.177 -34.688 0.488 31.89 + OH- 1.049e-06 4.959e-07 -5.979 -6.305 -0.325 3.45 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.252e-01 1.744 -0.034 0.000 18.23 +Ca 3.025e-01 + Ca+2 3.025e-01 1.614e-01 -0.519 -0.792 -0.273 -14.26 + CaOH+ 1.127e-07 2.481e-07 -6.948 -6.605 0.343 (0) +Cl 2.931e+00 + Cl- 2.931e+00 1.678e+00 0.467 0.225 -0.242 20.17 + HCl 6.698e-10 4.980e-08 -9.174 -7.303 1.871 (0) +H(0) 4.081e-26 + H2 2.041e-26 5.616e-26 -25.690 -25.251 0.440 28.59 +Mg 1.163e+00 + Mg+2 1.163e+00 1.044e+00 0.066 0.019 -0.047 -19.10 + MgOH+ 4.350e-04 2.730e-04 -3.362 -3.564 -0.202 (0) +O(0) 1.757e-35 + O2 8.783e-36 2.417e-35 -35.056 -34.617 0.440 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.99 -0.07 0.92 H2O - Halite -0.48 1.10 1.59 NaCl - O2(g) -31.66 -34.69 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2982,60 +2976,59 @@ Initial solution 18. Elements Molality Moles - Cl 4.769e+00 4.769e+00 Charge balance - Mg 1.650e-01 1.650e-01 - Na 4.439e+00 4.439e+00 + Ca 1.411e-01 1.411e-01 + Cl 2.897e+00 2.897e+00 Charge balance + Mg 1.308e+00 1.308e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 339448 - Density (g/cm³) = 1.14723 - Volume (L) = 1.11149 - Viscosity (mPa s) = 0.95574 - Activity of water = 0.841 - Ionic strength (mol/kgw) = 4.934e+00 + Specific Conductance (µS/cm, 50°C) = 219619 + Density (g/cm³) = 1.09302 + Volume (L) = 1.04312 + Viscosity (mPa s) = 0.93483 + Activity of water = 0.926 + Ionic strength (mol/kgw) = 4.345e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.116e-05 + Total alkalinity (eq/kg) = 4.797e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -4.161e-08 + Electrical balance (eq) = -1.614e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110125e+02 - Total O = 5.550629e+01 + Iterations = 6 + Total H = 1.110129e+02 + Total O = 5.550670e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.648e-07 4.505e-07 -6.016 -6.346 -0.331 4.18 - H+ 1.429e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 8.407e-01 1.744 -0.075 0.000 18.23 -Cl 4.769e+00 - Cl- 4.769e+00 2.755e+00 0.678 0.440 -0.238 20.26 - HCl 6.499e-10 8.178e-08 -9.187 -7.087 2.100 (0) -H(0) 3.606e-26 - H2 1.803e-26 5.616e-26 -25.744 -25.251 0.493 28.59 -Mg 1.650e-01 - Mg+2 1.649e-01 1.849e-01 -0.783 -0.733 0.050 -18.86 - MgOH+ 7.034e-05 4.393e-05 -4.153 -4.357 -0.204 (0) -Na 4.439e+00 - Na+ 4.439e+00 5.706e+00 0.647 0.756 0.109 1.42 - NaOH 8.262e-17 2.573e-16 -16.083 -15.590 0.493 (0) -O(0) 1.281e-35 - O2 6.407e-36 1.996e-35 -35.193 -34.700 0.493 31.89 + OH- 1.049e-06 4.963e-07 -5.979 -6.304 -0.325 3.37 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.261e-01 1.744 -0.033 0.000 18.23 +Ca 1.411e-01 + Ca+2 1.411e-01 7.406e-02 -0.850 -1.130 -0.280 -14.28 + CaOH+ 5.265e-08 1.139e-07 -7.279 -6.943 0.335 (0) +Cl 2.897e+00 + Cl- 2.897e+00 1.657e+00 0.462 0.219 -0.243 20.16 + HCl 6.960e-10 4.918e-08 -9.157 -7.308 1.849 (0) +H(0) 4.130e-26 + H2 2.065e-26 5.616e-26 -25.685 -25.251 0.434 28.59 +Mg 1.308e+00 + Mg+2 1.307e+00 1.149e+00 0.116 0.060 -0.056 -19.12 + MgOH+ 4.788e-04 3.006e-04 -3.320 -3.522 -0.202 (0) +O(0) 1.781e-35 + O2 8.906e-36 2.422e-35 -35.050 -34.616 0.434 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -1.00 -0.08 0.92 H2O - Halite -0.39 1.20 1.59 NaCl - O2(g) -31.67 -34.70 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.58 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3246,7 +3239,7 @@ Reading input data for simulation 46. ------------------------------------- - Reading data from rho74.prn ... + Reading data from rho_MgCaCl.74.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -4076,6 +4069,539 @@ Reading input data for simulation 57. Beginning of initial solution calculations. ------------------------------------------- +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.095e+00 1.095e+00 + Cl 3.106e+00 3.106e+00 Charge balance + Mg 4.591e-01 4.591e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 333776 + Density (g/cm³) = 1.09622 + Volume (L) = 1.06291 + Viscosity (mPa s) = 0.62952 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.659e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.054e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -6.046e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110135e+02 + Total O = 5.550727e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.077e-06 1.851e-06 -5.390 -5.733 -0.343 3.88 + H+ 1.449e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.208e-01 1.744 -0.036 0.000 18.47 +Ca 1.095e+00 + Ca+2 1.095e+00 5.738e-01 0.039 -0.241 -0.280 -14.25 + CaOH+ 3.472e-07 8.775e-07 -6.459 -6.057 0.403 (0) +Cl 3.106e+00 + Cl- 3.106e+00 1.727e+00 0.492 0.237 -0.255 20.08 + HCl 4.569e-10 4.392e-08 -9.340 -7.357 1.983 (0) +H(0) 3.158e-26 + H2 1.579e-26 4.616e-26 -25.802 -25.336 0.466 28.57 +Mg 4.591e-01 + Mg+2 4.581e-01 4.167e-01 -0.339 -0.380 -0.041 -19.91 + MgOH+ 1.050e-03 6.437e-04 -2.979 -3.191 -0.212 (0) +O(0) 5.639e-29 + O2 2.819e-29 8.242e-29 -28.550 -28.084 0.466 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.47 -0.04 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 58. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 9.587e-01 9.587e-01 + Cl 3.112e+00 3.112e+00 Charge balance + Mg 5.979e-01 5.979e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 331137 + Density (g/cm³) = 1.09518 + Volume (L) = 1.06221 + Viscosity (mPa s) = 0.63428 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.667e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.376e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -6.418e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110138e+02 + Total O = 5.550759e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.077e-06 1.850e-06 -5.390 -5.733 -0.343 3.90 + H+ 1.449e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.206e-01 1.744 -0.036 0.000 18.47 +Ca 9.587e-01 + Ca+2 9.587e-01 5.039e-01 -0.018 -0.298 -0.279 -14.24 + CaOH+ 3.040e-07 7.705e-07 -6.517 -6.113 0.404 (0) +Cl 3.112e+00 + Cl- 3.112e+00 1.730e+00 0.493 0.238 -0.255 20.08 + HCl 4.541e-10 4.400e-08 -9.343 -7.357 1.986 (0) +H(0) 3.152e-26 + H2 1.576e-26 4.616e-26 -25.802 -25.336 0.467 28.57 +Mg 5.979e-01 + Mg+2 5.965e-01 5.445e-01 -0.224 -0.264 -0.040 -19.91 + MgOH+ 1.371e-03 8.410e-04 -2.863 -3.075 -0.212 (0) +O(0) 5.627e-29 + O2 2.813e-29 8.240e-29 -28.551 -28.084 0.467 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.47 -0.04 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 59. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.648e-01 7.648e-01 + Cl 3.023e+00 3.023e+00 Charge balance + Mg 7.474e-01 7.474e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 322380 + Density (g/cm³) = 1.09053 + Volume (L) = 1.06005 + Viscosity (mPa s) = 0.63175 + Activity of water = 0.923 + Ionic strength (mol/kgw) = 4.533e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.629e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -2.389e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110141e+02 + Total O = 5.550785e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.074e-06 1.855e-06 -5.390 -5.732 -0.342 3.70 + H+ 1.448e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.229e-01 1.744 -0.035 0.000 18.47 +Ca 7.648e-01 + Ca+2 7.648e-01 3.850e-01 -0.116 -0.415 -0.298 -14.30 + CaOH+ 2.443e-07 5.901e-07 -6.612 -6.229 0.383 (0) +Cl 3.023e+00 + Cl- 3.023e+00 1.677e+00 0.480 0.225 -0.256 20.05 + HCl 5.018e-10 4.265e-08 -9.299 -7.370 1.929 (0) +H(0) 3.251e-26 + H2 1.625e-26 4.616e-26 -25.789 -25.336 0.453 28.57 +Mg 7.474e-01 + Mg+2 7.458e-01 6.443e-01 -0.127 -0.191 -0.064 -19.96 + MgOH+ 1.625e-03 9.976e-04 -2.789 -3.001 -0.212 (0) +O(0) 5.831e-29 + O2 2.916e-29 8.281e-29 -28.535 -28.082 0.453 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.47 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 60. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.907e-01 5.907e-01 + Cl 2.920e+00 2.920e+00 Charge balance + Mg 8.703e-01 8.703e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 313000 + Density (g/cm³) = 1.08559 + Volume (L) = 1.05785 + Viscosity (mPa s) = 0.62766 + Activity of water = 0.926 + Ionic strength (mol/kgw) = 4.379e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.783e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -6.943e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110142e+02 + Total O = 5.550800e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.070e-06 1.860e-06 -5.390 -5.730 -0.340 3.48 + H+ 1.447e-07 1.000e-07 -6.840 -7.000 -0.160 0.00 + H2O 5.551e+01 9.255e-01 1.744 -0.034 0.000 18.47 +Ca 5.907e-01 + Ca+2 5.907e-01 2.830e-01 -0.229 -0.548 -0.320 -14.37 + CaOH+ 1.903e-07 4.350e-07 -6.721 -6.361 0.359 (0) +Cl 2.920e+00 + Cl- 2.920e+00 1.617e+00 0.465 0.209 -0.257 20.02 + HCl 5.624e-10 4.111e-08 -9.250 -7.386 1.864 (0) +H(0) 3.368e-26 + H2 1.684e-26 4.616e-26 -25.774 -25.336 0.438 28.57 +Mg 8.703e-01 + Mg+2 8.685e-01 7.045e-01 -0.061 -0.152 -0.091 -20.02 + MgOH+ 1.779e-03 1.094e-03 -2.750 -2.961 -0.211 (0) +O(0) 6.076e-29 + O2 3.038e-29 8.327e-29 -28.517 -28.079 0.438 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 61. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 4.429e-01 4.429e-01 + Cl 2.954e+00 2.954e+00 Charge balance + Mg 1.035e+00 1.035e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 311103 + Density (g/cm³) = 1.08536 + Volume (L) = 1.05742 + Viscosity (mPa s) = 0.63714 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.430e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.163e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -1.058e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110146e+02 + Total O = 5.550838e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.072e-06 1.859e-06 -5.390 -5.731 -0.341 3.55 + H+ 1.448e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.247e-01 1.744 -0.034 0.000 18.47 +Ca 4.429e-01 + Ca+2 4.429e-01 2.157e-01 -0.354 -0.666 -0.313 -14.35 + CaOH+ 1.423e-07 3.312e-07 -6.847 -6.480 0.367 (0) +Cl 2.954e+00 + Cl- 2.954e+00 1.637e+00 0.470 0.214 -0.256 20.03 + HCl 5.418e-10 4.162e-08 -9.266 -7.381 1.885 (0) +H(0) 3.329e-26 + H2 1.665e-26 4.616e-26 -25.779 -25.336 0.443 28.57 +Mg 1.035e+00 + Mg+2 1.033e+00 8.554e-01 0.014 -0.068 -0.082 -20.00 + MgOH+ 2.159e-03 1.327e-03 -2.666 -2.877 -0.211 (0) +O(0) 5.994e-29 + O2 2.997e-29 8.312e-29 -28.523 -28.080 0.443 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 62. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.025e-01 3.025e-01 + Cl 2.929e+00 2.929e+00 Charge balance + Mg 1.163e+00 1.163e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 306211 + Density (g/cm³) = 1.08327 + Volume (L) = 1.05634 + Viscosity (mPa s) = 0.64074 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.393e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.395e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -7.804e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110148e+02 + Total O = 5.550861e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.071e-06 1.860e-06 -5.390 -5.731 -0.340 3.50 + H+ 1.447e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.253e-01 1.744 -0.034 0.000 18.47 +Ca 3.025e-01 + Ca+2 3.025e-01 1.456e-01 -0.519 -0.837 -0.318 -14.37 + CaOH+ 9.736e-08 2.237e-07 -7.012 -6.650 0.361 (0) +Cl 2.929e+00 + Cl- 2.929e+00 1.622e+00 0.467 0.210 -0.257 20.02 + HCl 5.569e-10 4.125e-08 -9.254 -7.385 1.870 (0) +H(0) 3.358e-26 + H2 1.679e-26 4.616e-26 -25.775 -25.336 0.439 28.57 +Mg 1.163e+00 + Mg+2 1.161e+00 9.469e-01 0.065 -0.024 -0.089 -20.01 + MgOH+ 2.391e-03 1.470e-03 -2.621 -2.833 -0.211 (0) +O(0) 6.054e-29 + O2 3.027e-29 8.323e-29 -28.519 -28.080 0.439 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 63. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.411e-01 1.411e-01 + Cl 2.895e+00 2.895e+00 Charge balance + Mg 1.308e+00 1.308e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 300058 + Density (g/cm³) = 1.08065 + Volume (L) = 1.05502 + Viscosity (mPa s) = 0.64478 + Activity of water = 0.926 + Ionic strength (mol/kgw) = 4.341e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.635e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -5.009e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110151e+02 + Total O = 5.550885e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.069e-06 1.862e-06 -5.391 -5.730 -0.340 3.42 + H+ 1.447e-07 1.000e-07 -6.840 -7.000 -0.160 0.00 + H2O 5.551e+01 9.262e-01 1.744 -0.033 0.000 18.47 +Ca 1.411e-01 + Ca+2 1.411e-01 6.677e-02 -0.850 -1.175 -0.325 -14.39 + CaOH+ 4.555e-08 1.027e-07 -7.342 -6.988 0.353 (0) +Cl 2.895e+00 + Cl- 2.895e+00 1.602e+00 0.462 0.205 -0.257 20.01 + HCl 5.788e-10 4.072e-08 -9.237 -7.390 1.847 (0) +H(0) 3.398e-26 + H2 1.699e-26 4.616e-26 -25.770 -25.336 0.434 28.57 +Mg 1.308e+00 + Mg+2 1.305e+00 1.042e+00 0.116 0.018 -0.098 -20.03 + MgOH+ 2.631e-03 1.619e-03 -2.580 -2.791 -0.211 (0) +O(0) 6.139e-29 + O2 3.069e-29 8.339e-29 -28.513 -28.079 0.434 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 64. +------------------------------------- + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 65. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + Initial solution 1. -----------------------------Solution composition------------------------------ @@ -4132,7 +4658,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 58. +Reading input data for simulation 66. ------------------------------------- ------------------------------------------- @@ -4195,7 +4721,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 59. +Reading input data for simulation 67. ------------------------------------- ------------------------------------------- @@ -4258,11 +4784,11 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 60. +Reading input data for simulation 68. ------------------------------------- - Reading data from rho99.prn ... + Reading data from rho_MgCaCl.99.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -4335,7 +4861,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 61. +Reading input data for simulation 69. ------------------------------------- ------------------------------------------- @@ -4410,7 +4936,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 62. +Reading input data for simulation 70. ------------------------------------- ------------------------------------------- @@ -4485,7 +5011,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 63. +Reading input data for simulation 71. ------------------------------------- ------------------------------------------- @@ -4560,7 +5086,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 64. +Reading input data for simulation 72. ------------------------------------- ------------------------------------------- @@ -4635,7 +5161,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 65. +Reading input data for simulation 73. ------------------------------------- ------------------------------------------- @@ -4710,7 +5236,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 66. +Reading input data for simulation 74. ------------------------------------- ------------------------------------------- @@ -4785,7 +5311,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 67. +Reading input data for simulation 75. ------------------------------------- ------------------------------------------- @@ -4860,7 +5386,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 68. +Reading input data for simulation 76. ------------------------------------- ------------------------------------------- @@ -4935,7 +5461,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 69. +Reading input data for simulation 77. ------------------------------------- ------------------------------------------- @@ -5010,7 +5536,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 70. +Reading input data for simulation 78. ------------------------------------- ------------------------------------------- @@ -5085,7 +5611,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 71. +Reading input data for simulation 79. ------------------------------------- ------------------------------------------- @@ -5160,7 +5686,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 72. +Reading input data for simulation 80. ------------------------------------- ------------------------------------------- @@ -5235,7 +5761,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 73. +Reading input data for simulation 81. ------------------------------------- ------------------------------------------- @@ -5310,7 +5836,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 74. +Reading input data for simulation 82. ------------------------------------- ------------------------------------------- @@ -5385,7 +5911,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 75. +Reading input data for simulation 83. ------------------------------------- ------------------------------------------- @@ -5460,7 +5986,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 76. +Reading input data for simulation 84. ------------------------------------- ------------------------------------------- @@ -5535,7 +6061,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 77. +Reading input data for simulation 85. ------------------------------------- ------------------------------------------- @@ -5610,7 +6136,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 78. +Reading input data for simulation 86. ------------------------------------- ------------------ @@ -5618,7 +6144,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 79. +Reading input data for simulation 87. ------------------------------------- ------------------------------------------- @@ -5681,7 +6207,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 80. +Reading input data for simulation 88. ------------------------------------- ------------------------------------------- @@ -5744,6 +6270,6 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 81. +Reading input data for simulation 89. ------------------------------------- diff --git a/mytest/rho_MgNaCl.out b/mytest/rho_MgNaCl.out index d059d7427..e671136bf 100644 --- a/mytest/rho_MgNaCl.out +++ b/mytest/rho_MgNaCl.out @@ -37,7 +37,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rho24.prn + file rho_MgNaCl.24.prn reset false PRINT selected_output true @@ -144,7 +144,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rho24.prn ... + Reading data from rho_MgNaCl.24.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1711,7 +1711,7 @@ Reading input data for simulation 24. ------------------------------------- - Reading data from rho49.prn ... + Reading data from rho_MgNaCl.49.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -3278,7 +3278,7 @@ Reading input data for simulation 46. ------------------------------------- - Reading data from rho74.prn ... + Reading data from rho_MgNaCl.74.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -4845,7 +4845,7 @@ Reading input data for simulation 68. ------------------------------------- - Reading data from rho99.prn ... + Reading data from rho_MgNaCl.99.prn ... ------------------------------------------- Beginning of initial solution calculations. -------------------------------------------